Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10400. 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 15-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\gc517\Desktop\CompLabII\GC_NH3BH3_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 ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. -1.17098 -1.24176 H -1.0141 0.58549 -1.24176 H 1.0141 0.58549 -1.24176 H 0. 0.95076 1.09679 H -0.82339 -0.47538 1.09679 H 0.82339 -0.47538 1.09679 B 0. 0. -0.9368 N 0. 0. 0.73127 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 -1.170983 -1.241755 2 1 0 -1.014101 0.585492 -1.241755 3 1 0 1.014101 0.585492 -1.241755 4 1 0 0.000000 0.950763 1.096792 5 1 0 -0.823385 -0.475381 1.096792 6 1 0 0.823385 -0.475381 1.096792 7 5 0 0.000000 0.000000 -0.936797 8 7 0 0.000000 0.000000 0.731267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028202 0.000000 3 H 2.028202 2.028202 0.000000 4 H 3.157627 2.575000 2.575000 0.000000 5 H 2.575000 2.575000 3.157627 1.646769 0.000000 6 H 2.575000 3.157627 2.575000 1.646769 1.646770 7 B 1.210042 1.210042 1.210042 2.244868 2.244868 8 N 2.294345 2.294345 2.294345 1.018606 1.018606 6 7 8 6 H 0.000000 7 B 2.244868 0.000000 8 N 1.018606 1.668064 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.170983 0.000000 -1.241755 2 1 0 0.585492 1.014101 -1.241755 3 1 0 0.585492 -1.014101 -1.241755 4 1 0 0.950763 0.000000 1.096792 5 1 0 -0.475381 0.823385 1.096792 6 1 0 -0.475381 -0.823385 1.096792 7 5 0 0.000000 0.000000 -0.936797 8 7 0 0.000000 0.000000 0.731267 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4683817 17.4992941 17.4992941 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4349584090 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.41D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=2587207. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246903140 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2557799. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 3.06D-15 6.67D-09 XBig12= 1.38D+01 1.88D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.06D-15 6.67D-09 XBig12= 2.30D-01 1.63D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.43D-03 1.52D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 7.00D-06 7.31D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.68D-09 3.38D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.73D-12 6.89D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.40D-15 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-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 (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22064 0.24956 0.45500 0.45501 0.47856 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78871 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95654 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44147 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18091 2.18091 2.27028 2.27029 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44309 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72445 2.90641 2.90641 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21876 3.21876 3.40166 3.40167 3.63708 Alpha virt. eigenvalues -- 4.11334 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 1 1 H 1S 0.00004 -0.00063 0.00783 -0.02018 0.00000 2 2S 0.00008 0.00507 0.00792 -0.01935 0.00000 3 3PX 0.00001 0.00030 0.00134 -0.00045 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.00091 5 3PZ -0.00002 0.00009 0.00083 -0.00059 0.00000 6 2 H 1S 0.00004 -0.00063 0.00783 0.01009 0.01748 7 2S 0.00008 0.00507 0.00792 0.00967 0.01675 8 3PX -0.00001 -0.00015 -0.00067 0.00057 -0.00059 9 3PY -0.00001 -0.00026 -0.00116 -0.00059 -0.00011 10 3PZ -0.00002 0.00009 0.00083 0.00030 0.00051 11 3 H 1S 0.00004 -0.00063 0.00783 0.01009 -0.01748 12 2S 0.00008 0.00507 0.00792 0.00967 -0.01675 13 3PX -0.00001 -0.00015 -0.00067 0.00057 0.00059 14 3PY 0.00001 0.00026 0.00116 0.00059 -0.00011 15 3PZ -0.00002 0.00009 0.00083 0.00030 -0.00051 16 4 H 1S 0.00022 0.00012 0.13830 0.27403 0.00000 17 2S -0.00040 0.00134 0.01201 0.15459 0.00000 18 3PX 0.00008 -0.00013 -0.01846 -0.00935 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.01217 20 3PZ 0.00003 -0.00023 -0.00528 -0.00654 0.00000 21 5 H 1S 0.00022 0.00012 0.13830 -0.13701 0.23732 22 2S -0.00040 0.00134 0.01201 -0.07729 0.13388 23 3PX -0.00004 0.00007 0.00923 0.00679 0.00932 24 3PY 0.00007 -0.00011 -0.01599 0.00932 -0.00397 25 3PZ 0.00003 -0.00023 -0.00528 0.00327 -0.00567 26 6 H 1S 0.00022 0.00012 0.13830 -0.13701 -0.23732 27 2S -0.00040 0.00134 0.01201 -0.07729 -0.13388 28 3PX -0.00004 0.00007 0.00923 0.00679 -0.00932 29 3PY -0.00007 0.00011 0.01599 -0.00932 -0.00397 30 3PZ 0.00003 -0.00023 -0.00528 0.00327 0.00567 31 7 B 1S -0.00001 0.99298 -0.02704 0.00000 0.00000 32 2S -0.00017 0.05630 0.03784 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.04742 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.04741 35 2PZ 0.00021 0.00146 0.04152 0.00000 0.00000 36 3S -0.00073 -0.02600 -0.01980 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 -0.00181 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 -0.00181 39 3PZ -0.00024 -0.00134 -0.00934 0.00000 0.00000 40 4XX 0.00000 -0.00921 -0.00343 -0.00079 0.00000 41 4YY 0.00000 -0.00921 -0.00343 0.00079 0.00000 42 4ZZ 0.00046 -0.00924 0.01344 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00091 44 4XZ 0.00000 0.00000 0.00000 0.00730 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00730 46 8 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 47 2S 0.03475 0.00002 0.42801 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.49483 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.49483 50 2PZ 0.00085 0.00036 0.06394 0.00000 0.00000 51 3S 0.00450 0.00152 0.43481 -0.00001 0.00000 52 3PX 0.00000 0.00000 0.00000 0.25311 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.25310 54 3PZ -0.00033 -0.00170 0.02085 0.00000 0.00000 55 4XX -0.00828 -0.00020 -0.00880 0.01243 0.00000 56 4YY -0.00828 -0.00020 -0.00880 -0.01243 0.00000 57 4ZZ -0.00847 -0.00058 -0.00782 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 -0.01435 59 4XZ 0.00000 0.00000 0.00000 0.01945 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.01945 6 7 8 9 10 O O O O V Eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 0.02812 1 1 H 1S -0.10019 0.13724 -0.27187 0.00000 0.01760 2 2S -0.07595 0.14668 -0.31811 0.00000 -0.10497 3 3PX -0.00732 0.00599 -0.00558 0.00000 0.00167 4 3PY 0.00000 0.00000 0.00000 0.00542 0.00000 5 3PZ -0.00295 -0.00065 -0.00495 0.00000 -0.00460 6 2 H 1S -0.10019 0.13725 0.13593 0.23544 0.01760 7 2S -0.07595 0.14668 0.15905 0.27549 -0.10497 8 3PX 0.00366 -0.00299 0.00267 -0.00477 -0.00083 9 3PY 0.00634 -0.00519 -0.00477 -0.00283 -0.00144 10 3PZ -0.00295 -0.00065 0.00248 0.00429 -0.00460 11 3 H 1S -0.10019 0.13725 0.13593 -0.23544 0.01760 12 2S -0.07595 0.14668 0.15905 -0.27549 -0.10497 13 3PX 0.00366 -0.00299 0.00267 0.00477 -0.00083 14 3PY -0.00634 0.00519 0.00477 -0.00283 0.00144 15 3PZ -0.00295 -0.00065 0.00248 -0.00429 -0.00460 16 4 H 1S 0.06601 0.04111 -0.06625 0.00000 -0.06482 17 2S 0.03295 0.06123 -0.06972 0.00000 -0.84305 18 3PX -0.00612 -0.00294 0.00110 0.00000 -0.01190 19 3PY 0.00000 0.00000 0.00000 -0.00172 0.00000 20 3PZ 0.00819 0.00995 -0.00226 0.00000 -0.00242 21 5 H 1S 0.06601 0.04112 0.03313 -0.05737 -0.06483 22 2S 0.03296 0.06123 0.03486 -0.06038 -0.84307 23 3PX 0.00306 0.00147 -0.00102 -0.00122 0.00595 24 3PY -0.00530 -0.00254 -0.00122 0.00039 -0.01031 25 3PZ 0.00819 0.00995 0.00113 -0.00196 -0.00242 26 6 H 1S 0.06601 0.04112 0.03313 0.05737 -0.06483 27 2S 0.03296 0.06123 0.03486 0.06038 -0.84307 28 3PX 0.00306 0.00147 -0.00102 0.00122 0.00595 29 3PY 0.00530 0.00254 0.00122 0.00039 0.01031 30 3PZ 0.00819 0.00995 0.00113 0.00196 -0.00242 31 7 B 1S 0.16043 -0.09551 0.00000 0.00000 -0.01378 32 2S -0.24181 0.16417 0.00000 0.00000 0.01916 33 2PX 0.00000 0.00000 0.37435 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.37435 0.00000 35 2PZ -0.07408 -0.23494 0.00000 0.00000 -0.11811 36 3S -0.15364 0.13997 0.00001 0.00000 0.21157 37 3PX 0.00000 0.00000 0.15728 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.15727 0.00000 39 3PZ -0.01272 -0.04996 0.00000 0.00000 -0.22367 40 4XX 0.00312 0.01772 -0.02099 0.00000 -0.00123 41 4YY 0.00312 0.01772 0.02099 0.00000 -0.00123 42 4ZZ -0.01028 -0.03164 0.00000 0.00000 -0.00569 43 4XY 0.00000 0.00000 0.00000 0.02424 0.00000 44 4XZ 0.00000 0.00000 -0.00596 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00596 0.00000 46 8 N 1S 0.01264 0.05033 0.00000 0.00000 -0.13142 47 2S -0.02581 -0.12067 0.00000 0.00000 0.19938 48 2PX 0.00000 0.00000 -0.07188 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.07188 0.00000 50 2PZ 0.39115 0.38006 0.00000 0.00000 0.16052 51 3S -0.05279 -0.22894 0.00000 0.00000 1.77328 52 3PX 0.00000 0.00000 -0.02332 0.00000 -0.00001 53 3PY 0.00000 0.00000 0.00000 -0.02332 0.00000 54 3PZ 0.24651 0.25603 0.00000 0.00000 0.30133 55 4XX 0.00144 -0.00033 -0.00554 0.00000 -0.04114 56 4YY 0.00144 -0.00033 0.00554 0.00000 -0.04114 57 4ZZ -0.00291 0.01054 0.00000 0.00000 -0.02853 58 4XY 0.00000 0.00000 0.00000 0.00640 0.00000 59 4XZ 0.00000 0.00000 -0.01586 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.01586 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.10580 0.10580 0.18568 0.22063 0.22064 1 1 H 1S 0.00000 -0.00730 0.04528 0.10418 0.00000 2 2S 0.00000 0.02724 0.31444 1.89433 0.00000 3 3PX 0.00000 0.00041 -0.00391 -0.00004 0.00000 4 3PY 0.00215 0.00000 0.00000 0.00000 0.01725 5 3PZ 0.00000 0.00358 0.01322 -0.00017 0.00000 6 2 H 1S 0.00632 0.00365 0.04528 -0.05209 -0.09023 7 2S -0.02359 -0.01362 0.31442 -0.94731 -1.64063 8 3PX -0.00075 0.00172 0.00195 0.01292 -0.00749 9 3PY 0.00085 -0.00075 0.00338 -0.00748 0.00428 10 3PZ -0.00310 -0.00179 0.01322 0.00009 0.00015 11 3 H 1S -0.00632 0.00365 0.04528 -0.05209 0.09023 12 2S 0.02359 -0.01362 0.31442 -0.94731 1.64063 13 3PX 0.00075 0.00172 0.00195 0.01292 0.00749 14 3PY 0.00085 0.00075 -0.00338 0.00748 0.00428 15 3PZ 0.00310 -0.00179 0.01322 0.00009 -0.00015 16 4 H 1S 0.00000 0.13877 -0.04232 -0.05441 0.00000 17 2S 0.00000 1.57183 -0.43320 -0.10330 0.00000 18 3PX 0.00000 0.00463 -0.00205 -0.00099 0.00000 19 3PY -0.00817 0.00000 0.00000 0.00000 -0.00143 20 3PZ 0.00000 0.00572 0.00399 -0.01848 0.00000 21 5 H 1S 0.12017 -0.06938 -0.04232 0.02720 -0.04712 22 2S 1.36125 -0.78591 -0.43320 0.05165 -0.08946 23 3PX -0.00554 -0.00497 0.00103 -0.00132 -0.00019 24 3PY 0.00143 -0.00554 -0.00178 -0.00019 -0.00110 25 3PZ 0.00495 -0.00286 0.00399 0.00924 -0.01600 26 6 H 1S -0.12017 -0.06938 -0.04232 0.02720 0.04712 27 2S -1.36125 -0.78591 -0.43320 0.05165 0.08946 28 3PX 0.00554 -0.00497 0.00103 -0.00132 0.00019 29 3PY 0.00143 0.00554 0.00178 0.00019 -0.00110 30 3PZ -0.00495 -0.00286 0.00399 0.00924 0.01600 31 7 B 1S 0.00000 0.00000 -0.03311 -0.00001 0.00000 32 2S 0.00000 0.00000 0.02364 0.00001 0.00000 33 2PX 0.00000 -0.03245 0.00001 0.30283 0.00000 34 2PY -0.03245 0.00000 0.00000 0.00000 0.30284 35 2PZ 0.00000 0.00000 0.36096 0.00000 0.00000 36 3S 0.00000 0.00000 0.16977 0.00023 0.00000 37 3PX 0.00000 0.14045 0.00001 1.89342 0.00000 38 3PY 0.14045 0.00000 0.00000 0.00000 1.89342 39 3PZ 0.00000 0.00000 1.36277 -0.00001 0.00000 40 4XX 0.00000 0.00413 0.01402 0.01682 0.00000 41 4YY 0.00000 -0.00413 0.01402 -0.01681 0.00000 42 4ZZ 0.00000 0.00000 -0.00821 0.00000 0.00000 43 4XY -0.00477 0.00000 0.00000 0.00000 -0.01941 44 4XZ 0.00000 -0.00618 0.00000 0.01424 0.00000 45 4YZ -0.00618 0.00000 0.00000 0.00000 0.01424 46 8 N 1S 0.00000 0.00000 0.02416 0.00000 0.00000 47 2S 0.00000 0.00000 -0.04945 0.00000 0.00000 48 2PX 0.00000 -0.41470 0.00000 -0.00566 0.00000 49 2PY -0.41470 0.00000 0.00000 0.00000 -0.00566 50 2PZ 0.00000 0.00000 0.33384 0.00000 0.00000 51 3S 0.00000 0.00000 -0.17943 -0.00004 0.00000 52 3PX 0.00000 -0.99877 0.00000 -0.19376 0.00000 53 3PY -0.99877 0.00000 0.00000 0.00000 -0.19376 54 3PZ 0.00000 0.00000 0.80212 0.00003 0.00000 55 4XX 0.00000 0.01256 -0.00650 -0.00180 0.00000 56 4YY 0.00000 -0.01256 -0.00650 0.00180 0.00000 57 4ZZ 0.00000 0.00000 0.03138 0.00000 0.00000 58 4XY -0.01450 0.00000 0.00000 0.00000 0.00208 59 4XZ 0.00000 0.00071 0.00000 -0.03556 0.00000 60 4YZ 0.00071 0.00000 0.00000 0.00000 -0.03556 16 17 18 19 20 V V V V V Eigenvalues -- 0.24956 0.45500 0.45501 0.47856 0.65294 1 1 H 1S 0.00252 0.25205 0.00000 0.08519 0.12668 2 2S -1.37659 0.09208 0.00000 -0.07357 -0.64829 3 3PX 0.00430 0.03810 0.00000 0.01105 -0.01324 4 3PY 0.00000 0.00000 0.00344 0.00000 0.00000 5 3PZ -0.00060 0.01107 0.00000 -0.00750 -0.04430 6 2 H 1S 0.00253 -0.12603 -0.21828 0.08517 -0.06331 7 2S -1.37641 -0.04602 -0.07974 -0.07358 0.32424 8 3PX -0.00215 0.01210 0.01501 -0.00552 -0.01764 9 3PY -0.00372 0.01501 0.02943 -0.00957 0.00254 10 3PZ -0.00060 -0.00554 -0.00959 -0.00750 0.02215 11 3 H 1S 0.00253 -0.12603 0.21828 0.08517 -0.06331 12 2S -1.37641 -0.04602 0.07974 -0.07358 0.32424 13 3PX -0.00215 0.01210 -0.01501 -0.00552 -0.01764 14 3PY 0.00372 -0.01501 0.02943 0.00957 -0.00254 15 3PZ -0.00060 -0.00554 0.00959 -0.00750 0.02215 16 4 H 1S -0.00704 -0.14163 0.00000 0.11973 -0.70981 17 2S -0.04263 -0.10780 0.00000 -0.16127 0.23747 18 3PX 0.00587 -0.00962 0.00000 0.01537 0.00995 19 3PY 0.00000 0.00000 0.01614 0.00000 0.00000 20 3PZ 0.00773 -0.02902 0.00000 -0.03040 0.00553 21 5 H 1S -0.00704 0.07080 -0.12264 0.11975 0.35487 22 2S -0.04264 0.05392 -0.09337 -0.16126 -0.11874 23 3PX -0.00293 0.00970 0.01115 -0.00768 0.05179 24 3PY 0.00508 0.01115 -0.00318 0.01331 0.02416 25 3PZ 0.00772 0.01451 -0.02514 -0.03039 -0.00276 26 6 H 1S -0.00704 0.07080 0.12264 0.11975 0.35487 27 2S -0.04264 0.05392 0.09337 -0.16126 -0.11874 28 3PX -0.00293 0.00970 -0.01115 -0.00768 0.05179 29 3PY -0.00508 -0.01115 -0.00318 -0.01331 -0.02416 30 3PZ 0.00772 0.01451 0.02514 -0.03039 -0.00276 31 7 B 1S -0.19484 0.00000 0.00000 0.00082 0.00001 32 2S 0.29662 0.00001 0.00000 -0.21441 0.00011 33 2PX -0.00003 -0.99407 0.00000 -0.00007 0.20824 34 2PY 0.00000 0.00000 -0.99407 0.00000 0.00000 35 2PZ 0.02156 0.00008 0.00000 -1.11196 0.00000 36 3S 3.13736 -0.00004 0.00000 0.42981 -0.00024 37 3PX -0.00011 1.36094 0.00000 0.00010 -1.04346 38 3PY 0.00000 0.00000 1.36094 0.00000 0.00000 39 3PZ 0.04463 -0.00009 0.00000 1.28549 0.00006 40 4XX 0.03482 0.03360 0.00000 -0.00083 -0.01907 41 4YY 0.03482 -0.03359 0.00000 -0.00084 0.01908 42 4ZZ 0.03510 0.00000 0.00000 -0.02944 0.00002 43 4XY 0.00000 0.00000 -0.03879 0.00000 0.00000 44 4XZ 0.00000 0.01365 0.00000 0.00000 0.13389 45 4YZ 0.00000 0.00000 0.01365 0.00000 0.00000 46 8 N 1S 0.04561 0.00000 0.00000 -0.00821 0.00000 47 2S -0.07648 -0.00001 0.00000 0.15543 0.00003 48 2PX 0.00000 0.05616 0.00000 0.00000 -0.38439 49 2PY 0.00000 0.00000 0.05616 0.00000 0.00000 50 2PZ 0.09038 0.00001 0.00000 -0.05149 -0.00008 51 3S -0.59493 0.00003 0.00000 -0.50758 -0.00001 52 3PX 0.00001 -0.06532 0.00000 0.00000 1.17187 53 3PY 0.00000 0.00000 -0.06533 0.00000 0.00000 54 3PZ 0.54156 0.00000 0.00000 -0.09149 0.00012 55 4XX 0.00356 -0.03142 0.00000 0.07585 -0.13646 56 4YY 0.00356 0.03141 0.00000 0.07585 0.13646 57 4ZZ 0.04105 0.00001 0.00000 -0.10742 0.00001 58 4XY 0.00000 0.00000 0.03627 0.00000 0.00000 59 4XZ 0.00000 -0.02226 0.00000 0.00000 -0.08018 60 4YZ 0.00000 0.00000 -0.02226 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 0.65294 0.66862 0.78871 0.80133 0.80133 1 1 H 1S 0.00000 -0.21644 -0.25798 0.00000 -0.10521 2 2S 0.00000 -0.58786 -0.27879 0.00000 0.03296 3 3PX 0.00000 0.00455 0.01528 0.00000 -0.00225 4 3PY -0.01911 0.00000 0.00000 0.00324 0.00000 5 3PZ 0.00000 0.01376 -0.00521 0.00000 0.02875 6 2 H 1S -0.10969 -0.21647 -0.25799 -0.09110 0.05258 7 2S 0.56149 -0.58773 -0.27879 0.02855 -0.01650 8 3PX 0.00254 -0.00228 -0.00764 -0.00043 -0.00299 9 3PY -0.01471 -0.00394 -0.01323 0.00250 0.00043 10 3PZ 0.03836 0.01377 -0.00521 0.02490 -0.01438 11 3 H 1S 0.10969 -0.21647 -0.25799 0.09110 0.05258 12 2S -0.56149 -0.58773 -0.27879 -0.02855 -0.01650 13 3PX -0.00254 -0.00228 -0.00764 0.00043 -0.00299 14 3PY -0.01471 0.00394 0.01323 0.00250 -0.00043 15 3PZ -0.03836 0.01377 -0.00521 -0.02490 -0.01438 16 4 H 1S 0.00000 0.18910 -0.54926 0.00000 -0.48193 17 2S 0.00000 0.04835 0.26685 0.00000 1.64283 18 3PX 0.00000 -0.00336 -0.07788 0.00000 -0.14382 19 3PY 0.06574 0.00000 0.00000 -0.03401 0.00000 20 3PZ 0.00000 -0.03253 -0.00984 0.00000 -0.06621 21 5 H 1S -0.61470 0.18923 -0.54930 0.41733 0.24092 22 2S 0.20567 0.04829 0.26698 -1.42273 -0.82141 23 3PX 0.02416 0.00169 0.03894 -0.07700 -0.01045 24 3PY 0.02390 -0.00291 -0.06745 0.09936 0.07700 25 3PZ 0.00479 -0.03253 -0.00984 0.05734 0.03310 26 6 H 1S 0.61470 0.18923 -0.54930 -0.41733 0.24092 27 2S -0.20567 0.04829 0.26698 1.42273 -0.82141 28 3PX -0.02416 0.00169 0.03894 0.07700 -0.01045 29 3PY 0.02390 0.00291 0.06745 0.09936 -0.07700 30 3PZ -0.00479 -0.03253 -0.00984 -0.05734 0.03310 31 7 B 1S 0.00000 -0.10329 -0.05773 0.00000 0.00000 32 2S 0.00000 -1.00560 -0.75709 0.00000 -0.00004 33 2PX 0.00000 0.00003 -0.00001 0.00000 0.09664 34 2PY 0.20824 0.00000 0.00000 -0.09664 0.00000 35 2PZ 0.00000 0.05294 -0.26077 0.00000 -0.00002 36 3S 0.00000 2.33550 2.22006 0.00000 0.00011 37 3PX 0.00000 -0.00013 0.00001 0.00000 -0.06915 38 3PY -1.04346 0.00000 0.00000 0.06914 0.00000 39 3PZ 0.00000 -0.47161 0.59536 0.00000 0.00004 40 4XX 0.00000 -0.03204 -0.09007 0.00000 -0.02470 41 4YY 0.00000 -0.03204 -0.09007 0.00000 0.02469 42 4ZZ 0.00000 -0.19785 0.13240 0.00000 0.00001 43 4XY 0.02202 0.00000 0.00000 -0.02851 0.00000 44 4XZ 0.00000 0.00002 0.00000 0.00000 0.00255 45 4YZ 0.13389 0.00000 0.00000 -0.00255 0.00000 46 8 N 1S 0.00000 0.02549 -0.04287 0.00000 0.00000 47 2S 0.00000 -0.15099 0.56195 0.00000 0.00001 48 2PX 0.00000 -0.00004 -0.00004 0.00000 0.85580 49 2PY -0.38437 0.00000 0.00000 -0.85581 0.00000 50 2PZ 0.00000 0.70013 0.03072 0.00000 -0.00001 51 3S 0.00000 -0.22925 -1.26358 0.00000 -0.00003 52 3PX 0.00000 0.00012 0.00008 0.00000 -1.54188 53 3PY 1.17185 0.00000 0.00000 1.54190 0.00000 54 3PZ 0.00000 -0.97346 0.61272 0.00000 0.00005 55 4XX 0.00000 0.01023 -0.02225 0.00000 -0.15390 56 4YY 0.00000 0.01026 -0.02227 0.00000 0.15389 57 4ZZ 0.00000 -0.09730 0.14369 0.00000 0.00001 58 4XY 0.15757 0.00000 0.00000 -0.17770 0.00000 59 4XZ 0.00000 -0.00001 0.00001 0.00000 -0.12924 60 4YZ -0.08018 0.00000 0.00000 0.12924 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 0.88737 0.95654 0.95655 0.99942 1.18498 1 1 H 1S -0.19562 -0.81977 0.00000 0.57107 -0.07732 2 2S -0.67232 1.77218 0.00000 -1.61120 0.08918 3 3PX -0.00035 0.06764 0.00000 -0.05662 0.04123 4 3PY 0.00000 0.00000 0.04731 0.00000 0.00000 5 3PZ -0.00312 0.01234 0.00000 0.00290 -0.10634 6 2 H 1S -0.19563 0.40990 -0.70995 0.57105 0.03866 7 2S -0.67230 -0.88614 1.53478 -1.61114 -0.04459 8 3PX 0.00018 -0.01857 -0.04978 0.02831 -0.06262 9 3PY 0.00030 0.04978 -0.03891 0.04903 0.05995 10 3PZ -0.00312 -0.00617 0.01069 0.00290 0.05317 11 3 H 1S -0.19563 0.40990 0.70995 0.57105 0.03866 12 2S -0.67230 -0.88614 -1.53478 -1.61114 -0.04459 13 3PX 0.00018 -0.01857 0.04978 0.02831 -0.06262 14 3PY -0.00030 -0.04978 -0.03891 -0.04903 -0.05995 15 3PZ -0.00312 -0.00617 -0.01069 0.00290 0.05317 16 4 H 1S 0.13031 -0.09219 0.00000 -0.11553 0.09368 17 2S -1.08030 -0.31715 0.00000 0.07464 0.12394 18 3PX 0.06830 0.02121 0.00000 -0.01535 0.03688 19 3PY 0.00000 0.00000 -0.04123 0.00000 0.00000 20 3PZ 0.01332 -0.00420 0.00000 -0.02322 -0.12913 21 5 H 1S 0.13030 0.04610 0.07984 -0.11553 -0.04684 22 2S -1.08028 0.15857 0.27465 0.07463 -0.06197 23 3PX -0.03415 0.03622 -0.00867 0.00767 -0.13318 24 3PY 0.05915 0.00867 -0.02621 -0.01329 -0.09818 25 3PZ 0.01332 0.00210 0.00363 -0.02322 0.06456 26 6 H 1S 0.13030 0.04610 -0.07984 -0.11553 -0.04684 27 2S -1.08028 0.15857 -0.27465 0.07463 -0.06197 28 3PX -0.03415 0.03622 0.00867 0.00767 -0.13318 29 3PY -0.05915 -0.00867 -0.02621 0.01329 0.09818 30 3PZ 0.01332 0.00210 -0.00363 -0.02322 0.06456 31 7 B 1S -0.08731 0.00000 0.00000 0.02238 0.00000 32 2S -1.38962 -0.00005 0.00000 -1.68259 0.00001 33 2PX 0.00000 -0.59846 0.00000 0.00001 -0.07491 34 2PY 0.00000 0.00000 0.59846 0.00000 0.00000 35 2PZ -0.03180 0.00001 0.00000 0.29452 0.00000 36 3S 4.21719 0.00013 0.00000 4.48850 -0.00001 37 3PX -0.00001 1.33451 0.00000 -0.00003 0.10838 38 3PY 0.00000 0.00000 -1.33451 0.00000 0.00000 39 3PZ 0.85766 0.00000 0.00000 -0.31725 0.00000 40 4XX -0.06600 -0.33016 0.00000 0.13200 -0.23523 41 4YY -0.06601 0.33016 0.00000 0.13198 0.23523 42 4ZZ 0.08362 0.00000 0.00000 -0.17500 0.00000 43 4XY 0.00000 0.00000 -0.38123 0.00000 0.00000 44 4XZ 0.00000 -0.16767 0.00000 0.00000 0.57183 45 4YZ 0.00000 0.00000 0.16767 0.00000 0.00000 46 8 N 1S 0.01408 0.00000 0.00000 -0.01121 0.00000 47 2S -0.73948 0.00001 0.00000 0.30360 0.00000 48 2PX -0.00001 -0.14361 0.00000 0.00000 0.07820 49 2PY 0.00000 0.00000 0.14361 0.00000 0.00000 50 2PZ -0.63366 0.00000 0.00000 -0.10349 0.00000 51 3S 1.37343 -0.00003 0.00000 -0.90110 -0.00001 52 3PX 0.00001 0.38961 0.00000 -0.00001 -0.31030 53 3PY 0.00000 0.00000 -0.38960 0.00000 0.00000 54 3PZ 1.96999 0.00002 0.00000 0.38028 0.00000 55 4XX -0.04597 -0.04935 0.00000 0.03860 0.22188 56 4YY -0.04597 0.04935 0.00000 0.03859 -0.22187 57 4ZZ -0.11947 0.00000 0.00000 -0.00982 0.00000 58 4XY 0.00000 0.00000 -0.05698 0.00000 0.00000 59 4XZ 0.00000 0.07101 0.00000 0.00000 -0.37143 60 4YZ 0.00000 0.00000 -0.07101 0.00000 0.00000 31 32 33 34 35 V V V V V Eigenvalues -- 1.18498 1.44147 1.54901 1.54901 1.66068 1 1 H 1S 0.00000 0.21641 0.00000 -0.14723 0.27584 2 2S 0.00000 0.41925 0.00000 -0.24260 -0.42647 3 3PX 0.00000 -0.01109 0.00000 -0.03465 -0.04759 4 3PY -0.09723 0.00000 0.04141 0.00000 0.00000 5 3PZ 0.00000 -0.02644 0.00000 0.22226 -0.08102 6 2 H 1S 0.06696 0.21642 0.12751 0.07362 0.27585 7 2S -0.07723 0.41925 0.21009 0.12130 -0.42647 8 3PX 0.05995 0.00555 -0.03293 0.02239 0.02380 9 3PY 0.00661 0.00961 -0.01564 -0.03293 0.04121 10 3PZ 0.09209 -0.02643 -0.19248 -0.11113 -0.08101 11 3 H 1S -0.06696 0.21642 -0.12751 0.07362 0.27585 12 2S 0.07723 0.41925 -0.21009 0.12130 -0.42647 13 3PX -0.05995 0.00555 0.03293 0.02239 0.02380 14 3PY 0.00661 -0.00961 -0.01564 0.03293 -0.04121 15 3PZ -0.09209 -0.02643 0.19248 -0.11113 -0.08101 16 4 H 1S 0.00000 -0.52001 0.00000 -0.18268 0.28367 17 2S 0.00000 -0.26033 0.00000 -0.14735 0.02257 18 3PX 0.00000 -0.01743 0.00000 0.13173 0.03276 19 3PY -0.18986 0.00000 -0.09429 0.00000 0.00000 20 3PZ 0.00000 -0.01928 0.00000 -0.31093 0.06945 21 5 H 1S 0.08113 -0.52001 -0.15820 0.09134 0.28367 22 2S 0.10733 -0.26032 -0.12761 0.07367 0.02257 23 3PX -0.09818 0.00872 -0.09787 -0.03778 -0.01638 24 3PY -0.01980 -0.01510 0.07523 -0.09787 0.02837 25 3PZ -0.11183 -0.01928 -0.26927 0.15547 0.06945 26 6 H 1S -0.08113 -0.52001 0.15820 0.09134 0.28367 27 2S -0.10733 -0.26032 0.12761 0.07367 0.02257 28 3PX 0.09818 0.00872 0.09787 -0.03778 -0.01638 29 3PY -0.01980 0.01510 0.07523 0.09787 -0.02837 30 3PZ 0.11183 -0.01928 0.26927 0.15547 0.06945 31 7 B 1S 0.00000 0.08794 0.00000 0.00000 0.00348 32 2S 0.00000 0.46559 0.00000 -0.00001 -0.76177 33 2PX 0.00000 0.00000 0.00000 -0.01260 0.00000 34 2PY -0.07491 0.00000 -0.01260 0.00000 0.00000 35 2PZ 0.00000 -0.39792 0.00000 0.00000 -0.07812 36 3S 0.00000 -2.99149 0.00000 0.00000 1.62305 37 3PX 0.00000 0.00001 0.00000 -0.58573 0.00000 38 3PY 0.10838 0.00000 -0.58573 0.00000 0.00000 39 3PZ 0.00000 -0.78121 0.00000 0.00000 0.58239 40 4XX 0.00000 -0.02018 0.00000 0.25911 -0.34325 41 4YY 0.00000 -0.02018 0.00000 -0.25912 -0.34325 42 4ZZ 0.00000 -0.02553 0.00000 0.00000 0.87996 43 4XY 0.27162 0.00000 -0.29920 0.00000 0.00000 44 4XZ 0.00000 0.00001 0.00000 -0.47601 0.00000 45 4YZ 0.57183 0.00000 -0.47601 0.00000 0.00000 46 8 N 1S 0.00000 -0.12499 0.00000 0.00000 0.08454 47 2S 0.00000 -1.67461 0.00000 -0.00001 0.20725 48 2PX 0.00000 -0.00001 0.00000 -0.13439 0.00000 49 2PY 0.07820 0.00000 -0.13439 0.00000 0.00000 50 2PZ 0.00000 0.33091 0.00000 0.00000 0.26100 51 3S 0.00000 4.73066 0.00000 0.00002 -1.56659 52 3PX 0.00000 0.00001 0.00000 0.66206 0.00000 53 3PY -0.31029 0.00000 0.66206 0.00000 0.00000 54 3PZ 0.00000 -0.89685 0.00000 0.00000 -0.02172 55 4XX 0.00000 -0.25747 0.00000 0.21489 -0.07750 56 4YY 0.00000 -0.25747 0.00000 -0.21489 -0.07750 57 4ZZ 0.00000 -0.27564 0.00000 0.00000 0.48625 58 4XY -0.25620 0.00000 -0.24814 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.42373 0.00000 60 4YZ -0.37143 0.00000 -0.42373 0.00000 0.00000 36 37 38 39 40 V V V V V Eigenvalues -- 1.76070 1.76070 2.00515 2.08658 2.18091 1 1 H 1S 0.00000 0.74192 0.00000 0.00000 0.00000 2 2S 0.00000 -0.16597 0.00000 0.00000 0.00000 3 3PX 0.00000 -0.20559 0.00000 0.00000 0.00000 4 3PY -0.20822 0.00000 0.00130 0.57816 -0.05545 5 3PZ 0.00000 0.05229 0.00000 0.00000 0.00000 6 2 H 1S -0.64252 -0.37096 0.00000 0.00000 0.02532 7 2S 0.14373 0.08298 0.00000 0.00000 0.10485 8 3PX 0.00114 -0.20756 0.00112 0.50070 0.01387 9 3PY -0.20625 0.00114 -0.00065 -0.28908 -0.03142 10 3PZ -0.04529 -0.02615 0.00000 0.00000 0.08000 11 3 H 1S 0.64252 -0.37096 0.00000 0.00000 -0.02532 12 2S -0.14373 0.08298 0.00000 0.00000 -0.10485 13 3PX -0.00114 -0.20756 -0.00112 -0.50070 -0.01387 14 3PY -0.20625 -0.00114 -0.00065 -0.28908 -0.03142 15 3PZ 0.04529 -0.02615 0.00000 0.00000 -0.08000 16 4 H 1S 0.00000 0.05811 0.00000 0.00000 0.00000 17 2S 0.00000 -0.02621 0.00000 0.00000 0.00000 18 3PX 0.00000 0.01989 0.00000 0.00000 0.00000 19 3PY -0.02876 0.00000 0.58644 -0.00132 -0.22260 20 3PZ 0.00000 -0.08315 0.00000 0.00000 0.00000 21 5 H 1S 0.05032 -0.02905 0.00000 0.00000 -0.61611 22 2S -0.02269 0.01310 0.00000 0.00000 0.05588 23 3PX -0.02106 -0.01660 -0.50787 0.00115 0.07563 24 3PY 0.00772 -0.02106 -0.29322 0.00066 -0.35359 25 3PZ -0.07201 0.04158 0.00000 0.00000 0.02470 26 6 H 1S -0.05032 -0.02905 0.00000 0.00000 0.61611 27 2S 0.02269 0.01310 0.00000 0.00000 -0.05588 28 3PX 0.02106 -0.01660 0.50787 -0.00115 -0.07563 29 3PY 0.00772 0.02106 -0.29322 0.00066 -0.35359 30 3PZ 0.07201 0.04158 0.00000 0.00000 -0.02470 31 7 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 33 2PX 0.00000 0.12910 0.00000 0.00000 0.00000 34 2PY 0.12910 0.00000 0.00000 0.00000 -0.03442 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 0.00001 0.00000 0.00000 0.00000 37 3PX 0.00000 0.39507 0.00000 0.00000 0.00000 38 3PY 0.39507 0.00000 0.00000 0.00000 -0.28451 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.64112 0.00000 0.00000 0.00000 41 4YY 0.00000 0.64112 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.74030 0.00000 0.00000 0.00000 -0.08507 44 4XZ 0.00000 -0.40615 0.00000 0.00000 0.00000 45 4YZ -0.40615 0.00000 0.00000 0.00000 -0.15727 46 8 N 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 0.00000 0.01770 0.00000 0.00000 0.00000 49 2PY 0.01771 0.00000 0.00000 0.00000 -0.24249 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 0.00000 -0.12577 0.00000 0.00000 0.00000 53 3PY -0.12577 0.00000 0.00000 0.00000 0.86389 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 -0.02480 0.00000 0.00000 0.00000 56 4YY 0.00000 0.02480 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.02863 0.00000 0.00000 0.00000 -0.61779 59 4XZ 0.00000 -0.01358 0.00000 0.00000 0.00000 60 4YZ -0.01358 0.00000 0.00000 0.00000 0.38245 41 42 43 44 45 V V V V V Eigenvalues -- 2.18091 2.27028 2.27029 2.29435 2.44309 1 1 H 1S -0.02924 -0.09127 0.00000 0.06980 0.09076 2 2S -0.12107 0.29384 0.00000 -0.32745 -0.32631 3 3PX -0.02342 -0.10912 0.00000 -0.03411 0.03012 4 3PY 0.00000 0.00000 -0.11942 0.00000 0.00000 5 3PZ -0.09237 0.52505 0.00000 -0.16100 -0.44489 6 2 H 1S 0.01462 0.04564 0.07905 0.06980 -0.04537 7 2S 0.06053 -0.14693 -0.25448 -0.32743 0.16315 8 3PX -0.04744 -0.11685 0.00446 0.01706 0.35149 9 3PY 0.01387 0.00446 -0.11170 0.02955 -0.18553 10 3PZ 0.04618 -0.26253 -0.45471 -0.16097 0.22249 11 3 H 1S 0.01462 0.04564 -0.07905 0.06980 -0.04537 12 2S 0.06053 -0.14693 0.25448 -0.32743 0.16315 13 3PX -0.04744 -0.11685 -0.00446 0.01706 0.35149 14 3PY -0.01387 -0.00446 -0.11170 -0.02955 0.18553 15 3PZ 0.04618 -0.26253 0.45471 -0.16097 0.22249 16 4 H 1S -0.71143 0.06601 0.00000 -0.07907 -0.04167 17 2S 0.06452 -0.24538 0.00000 -0.14064 -0.23148 18 3PX -0.39726 -0.20639 0.00000 -0.03123 -0.01394 19 3PY 0.00000 0.00000 -0.27062 0.00000 0.00000 20 3PZ 0.02852 0.54171 0.00000 -0.28320 0.31872 21 5 H 1S 0.35571 -0.03301 0.05716 -0.07908 0.02083 22 2S -0.03226 0.12268 -0.21250 -0.14065 0.11574 23 3PX -0.26627 -0.25456 -0.02781 0.01563 -0.29790 24 3PY 0.07563 -0.02781 -0.22245 -0.02705 -0.16395 25 3PZ -0.01426 -0.27087 0.46914 -0.28318 -0.15936 26 6 H 1S 0.35571 -0.03301 -0.05716 -0.07908 0.02083 27 2S -0.03226 0.12268 0.21250 -0.14065 0.11574 28 3PX -0.26627 -0.25456 0.02781 0.01563 -0.29790 29 3PY -0.07563 0.02781 -0.22245 0.02705 0.16395 30 3PZ -0.01426 -0.27087 -0.46914 -0.28318 -0.15936 31 7 B 1S 0.00000 0.00000 0.00000 -0.09086 0.00000 32 2S 0.00000 0.00001 0.00000 0.25099 0.00001 33 2PX -0.03442 -0.08813 0.00000 0.00000 -0.14086 34 2PY 0.00000 0.00000 -0.08813 0.00000 0.00000 35 2PZ 0.00000 0.00002 0.00000 0.64701 -0.00001 36 3S 0.00000 0.00005 0.00000 2.00730 -0.00002 37 3PX -0.28450 0.29803 0.00000 -0.00001 -0.44399 38 3PY 0.00000 0.00000 0.29803 0.00000 0.00000 39 3PZ 0.00000 0.00002 0.00000 0.80086 -0.00002 40 4XX 0.07367 -0.00087 0.00000 -0.42739 -0.14043 41 4YY -0.07367 0.00085 0.00000 -0.42738 0.14041 42 4ZZ 0.00001 0.00002 0.00000 0.67587 0.00002 43 4XY 0.00000 0.00000 0.00099 0.00000 0.00000 44 4XZ -0.15727 0.15438 0.00000 -0.00001 -0.45260 45 4YZ 0.00000 0.00000 0.15438 0.00000 0.00000 46 8 N 1S 0.00000 0.00000 0.00000 0.06446 0.00000 47 2S 0.00000 0.00000 0.00000 0.27966 -0.00001 48 2PX -0.24249 -0.04804 0.00000 0.00000 0.04728 49 2PY 0.00000 0.00000 -0.04805 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.09330 0.00000 51 3S 0.00000 -0.00003 0.00000 -1.53096 0.00003 52 3PX 0.86390 0.32073 0.00000 -0.00001 0.57712 53 3PY 0.00000 0.00000 0.32074 0.00000 0.00000 54 3PZ 0.00001 0.00005 0.00000 1.59797 -0.00001 55 4XX 0.53502 -0.08494 0.00000 0.43255 -0.11836 56 4YY -0.53501 0.08497 0.00000 0.43256 0.11836 57 4ZZ -0.00001 -0.00002 0.00000 -0.74626 -0.00001 58 4XY 0.00000 0.00000 0.09809 0.00000 0.00000 59 4XZ 0.38245 -0.34052 0.00000 0.00001 -0.34107 60 4YZ 0.00000 0.00000 -0.34052 0.00000 0.00000 46 47 48 49 50 V V V V V Eigenvalues -- 2.44309 2.44799 2.69152 2.69152 2.72445 1 1 H 1S 0.00000 0.06257 0.00000 0.07670 -0.02202 2 2S 0.00000 -0.03331 0.00000 -0.37982 0.03574 3 3PX 0.00000 -0.19318 0.00000 -0.22902 0.03671 4 3PY 0.45860 0.00000 0.71291 0.00000 0.00000 5 3PZ 0.00000 0.56966 0.00000 0.33149 0.07849 6 2 H 1S -0.07859 0.06258 -0.06642 -0.03835 -0.02202 7 2S 0.28259 -0.03334 0.32894 0.18991 0.03575 8 3PX -0.18554 0.09657 -0.40787 0.47743 -0.01835 9 3PY 0.13724 0.16731 0.00646 -0.40787 -0.03180 10 3PZ 0.38532 0.56963 -0.28707 -0.16574 0.07848 11 3 H 1S 0.07859 0.06258 0.06642 -0.03835 -0.02202 12 2S -0.28259 -0.03334 -0.32894 0.18991 0.03575 13 3PX 0.18554 0.09657 0.40787 0.47743 -0.01835 14 3PY 0.13724 -0.16731 0.00646 0.40787 0.03180 15 3PZ -0.38532 0.56963 0.28707 -0.16574 0.07848 16 4 H 1S 0.00000 -0.05077 0.00000 -0.00152 -0.00275 17 2S 0.00000 0.04811 0.00000 0.24792 -0.18839 18 3PX 0.00000 -0.02212 0.00000 -0.12551 0.27185 19 3PY -0.39255 0.00000 0.22409 0.00000 0.00000 20 3PZ 0.00000 0.01126 0.00000 -0.14030 -0.58588 21 5 H 1S -0.03608 -0.05077 -0.00131 0.00076 -0.00275 22 2S -0.20047 0.04809 0.21471 -0.12396 -0.18840 23 3PX -0.16395 0.01108 0.15138 0.13669 -0.13593 24 3PY -0.10859 -0.01915 -0.03811 0.15138 0.23544 25 3PZ 0.27602 0.01128 -0.12151 0.07016 -0.58587 26 6 H 1S 0.03608 -0.05077 0.00131 0.00076 -0.00275 27 2S 0.20047 0.04809 -0.21471 -0.12396 -0.18840 28 3PX 0.16395 0.01108 -0.15138 0.13669 -0.13593 29 3PY -0.10859 0.01915 -0.03811 -0.15138 -0.23544 30 3PZ -0.27602 0.01128 0.12151 0.07016 -0.58587 31 7 B 1S 0.00000 0.00129 0.00000 0.00000 -0.01070 32 2S 0.00000 0.23589 0.00000 0.00000 0.23149 33 2PX 0.00000 0.00001 0.00000 -0.09993 0.00000 34 2PY -0.14086 0.00000 -0.09993 0.00000 0.00000 35 2PZ 0.00000 -0.06357 0.00000 0.00000 0.00380 36 3S 0.00000 -0.31271 0.00000 0.00000 0.18531 37 3PX 0.00000 0.00002 0.00000 -0.37484 0.00000 38 3PY -0.44400 0.00000 -0.37484 0.00000 0.00000 39 3PZ 0.00000 -0.42407 0.00000 0.00000 0.07139 40 4XX 0.00000 -0.20804 0.00000 -0.38789 -0.07660 41 4YY 0.00000 -0.20806 0.00000 0.38788 -0.07660 42 4ZZ 0.00000 0.38876 0.00000 0.00000 -0.21747 43 4XY 0.16214 0.00000 0.44789 0.00000 0.00000 44 4XZ 0.00000 0.00002 0.00000 0.43725 0.00000 45 4YZ -0.45260 0.00000 0.43725 0.00000 0.00000 46 8 N 1S 0.00000 -0.01394 0.00000 0.00000 -0.02850 47 2S 0.00000 -0.05336 0.00000 0.00000 0.05449 48 2PX 0.00000 0.00000 0.00000 -0.11929 0.00000 49 2PY 0.04728 0.00000 -0.11929 0.00000 0.00000 50 2PZ 0.00000 0.03548 0.00000 0.00000 -0.01479 51 3S 0.00000 0.35608 0.00000 0.00000 0.37277 52 3PX 0.00000 -0.00003 0.00000 -0.21923 0.00000 53 3PY 0.57713 0.00000 -0.21923 0.00000 0.00000 54 3PZ 0.00000 -0.07232 0.00000 0.00000 0.69103 55 4XX 0.00000 0.05696 0.00000 0.13109 -0.38590 56 4YY 0.00000 0.05695 0.00000 -0.13109 -0.38591 57 4ZZ 0.00000 -0.26545 0.00000 0.00000 0.61808 58 4XY 0.13667 0.00000 -0.15137 0.00000 0.00000 59 4XZ 0.00000 0.00002 0.00000 0.04805 0.00000 60 4YZ -0.34107 0.00000 0.04805 0.00000 0.00000 51 52 53 54 55 V V V V V Eigenvalues -- 2.90641 2.90641 3.04019 3.16338 3.21876 1 1 H 1S 0.00000 -0.02865 -0.21701 0.07918 0.00000 2 2S 0.00000 0.00025 -0.37766 0.11751 0.00000 3 3PX 0.00000 -0.09847 -0.65823 0.22660 0.00000 4 3PY -0.07925 0.00000 0.00000 0.00000 0.07144 5 3PZ 0.00000 -0.19262 -0.20103 0.04029 0.00000 6 2 H 1S 0.02481 0.01432 -0.21701 0.07918 -0.45684 7 2S -0.00022 -0.00013 -0.37765 0.11751 -0.38733 8 3PX -0.00833 -0.08405 0.32911 -0.11330 0.37715 9 3PY -0.09367 -0.00832 0.57004 -0.19624 0.72469 10 3PZ 0.16682 0.09631 -0.20103 0.04029 -0.15811 11 3 H 1S -0.02481 0.01432 -0.21701 0.07918 0.45684 12 2S 0.00022 -0.00013 -0.37765 0.11751 0.38733 13 3PX 0.00833 -0.08405 0.32911 -0.11330 -0.37715 14 3PY -0.09367 0.00832 -0.57004 0.19624 0.72469 15 3PZ -0.16682 0.09631 -0.20103 0.04029 0.15811 16 4 H 1S 0.00000 -0.01461 -0.11133 -0.38379 0.00000 17 2S 0.00000 0.10358 -0.11778 -0.47547 0.00000 18 3PX 0.00000 -0.05797 0.21159 0.62993 0.00000 19 3PY 0.74285 0.00000 0.00000 0.00000 0.12685 20 3PZ 0.00000 0.43647 0.07036 0.24231 0.00000 21 5 H 1S -0.01265 0.00730 -0.11133 -0.38379 0.40718 22 2S 0.08970 -0.05179 -0.11778 -0.47547 0.27225 23 3PX 0.34677 0.54265 -0.10579 -0.31497 0.29820 24 3PY 0.14224 0.34677 0.18324 0.54554 -0.38965 25 3PZ 0.37799 -0.21823 0.07036 0.24231 -0.12105 26 6 H 1S 0.01265 0.00730 -0.11133 -0.38379 -0.40718 27 2S -0.08970 -0.05179 -0.11778 -0.47547 -0.27225 28 3PX -0.34677 0.54265 -0.10579 -0.31497 -0.29820 29 3PY 0.14224 -0.34677 -0.18324 -0.54554 -0.38965 30 3PZ -0.37799 -0.21823 0.07036 0.24231 0.12105 31 7 B 1S 0.00000 0.00000 -0.10254 0.02803 0.00000 32 2S 0.00000 0.00000 0.85797 -0.44518 0.00000 33 2PX 0.00000 -0.15496 0.00000 0.00000 0.00000 34 2PY -0.15496 0.00000 0.00000 0.00000 0.81727 35 2PZ 0.00000 0.00000 -0.33351 0.24986 0.00000 36 3S 0.00000 0.00001 0.57837 0.08861 0.00000 37 3PX 0.00000 0.11833 0.00000 0.00000 0.00000 38 3PY 0.11833 0.00000 0.00000 0.00000 0.32032 39 3PZ 0.00000 0.00000 -0.14952 0.22996 0.00000 40 4XX 0.00000 0.08284 0.21134 -0.09548 0.00000 41 4YY 0.00000 -0.08284 0.21134 -0.09548 0.00000 42 4ZZ 0.00000 0.00000 -0.61254 0.48160 0.00000 43 4XY -0.09565 0.00000 0.00000 0.00000 0.78380 44 4XZ 0.00000 -0.15130 0.00000 0.00000 0.00000 45 4YZ -0.15130 0.00000 0.00000 0.00000 -0.41105 46 8 N 1S 0.00000 0.00000 -0.08176 -0.18226 0.00000 47 2S 0.00000 0.00000 0.29029 0.76772 0.00000 48 2PX 0.00000 0.07970 0.00000 0.00000 0.00000 49 2PY 0.07970 0.00000 0.00000 0.00000 -0.40437 50 2PZ 0.00000 0.00000 0.05329 0.37248 0.00000 51 3S 0.00000 -0.00001 0.68362 1.61391 0.00000 52 3PX 0.00000 -0.32729 0.00000 0.00000 0.00000 53 3PY -0.32729 0.00000 0.00000 0.00000 -0.52967 54 3PZ 0.00000 0.00000 0.01292 0.65049 0.00000 55 4XX 0.00000 0.63620 -0.13534 -0.01359 0.00000 56 4YY 0.00000 -0.63620 -0.13535 -0.01359 0.00000 57 4ZZ 0.00000 0.00000 -0.10741 -0.90118 0.00000 58 4XY -0.73462 0.00000 0.00000 0.00000 0.33637 59 4XZ 0.00000 -0.57696 0.00000 0.00000 0.00000 60 4YZ -0.57696 0.00000 0.00000 0.00000 -0.44201 56 57 58 59 60 V V V V V Eigenvalues -- 3.21876 3.40166 3.40167 3.63708 4.11334 1 1 H 1S 0.52751 0.00000 0.30298 0.27306 0.01564 2 2S 0.44725 0.00000 0.25248 -0.29964 0.28275 3 3PX 0.94244 0.00000 0.49814 0.24977 -0.01345 4 3PY 0.00000 0.10081 0.00000 0.00000 0.00000 5 3PZ 0.18257 0.00000 0.21244 0.06146 -0.00768 6 2 H 1S -0.26376 -0.26239 -0.15149 0.27306 0.01564 7 2S -0.22363 -0.21865 -0.12623 -0.29964 0.28275 8 3PX 0.28919 0.17205 0.20014 -0.12489 0.00672 9 3PY 0.37715 0.39881 0.17205 -0.21631 0.01164 10 3PZ -0.09129 -0.18398 -0.10622 0.06146 -0.00768 11 3 H 1S -0.26376 0.26239 -0.15149 0.27306 0.01564 12 2S -0.22363 0.21865 -0.12623 -0.29964 0.28275 13 3PX 0.28919 -0.17205 0.20014 -0.12489 0.00672 14 3PY -0.37715 0.39881 -0.17205 0.21631 -0.01164 15 3PZ -0.09129 0.18398 -0.10622 0.06146 -0.00768 16 4 H 1S 0.47017 0.00000 -0.95141 0.07983 0.41596 17 2S 0.31437 0.00000 -0.59796 -0.11598 -0.23888 18 3PX -0.56182 0.00000 0.97038 -0.08838 -0.52416 19 3PY 0.00000 -0.03170 0.00000 0.00000 0.00000 20 3PZ -0.13978 0.00000 0.39659 0.05086 -0.16662 21 5 H 1S -0.23509 -0.82395 0.47571 0.07983 0.41596 22 2S -0.15719 -0.51784 0.29898 -0.11597 -0.23888 23 3PX -0.04532 -0.43391 0.21882 0.04420 0.26208 24 3PY 0.29820 0.71986 -0.43391 -0.07655 -0.45394 25 3PZ 0.06989 0.34345 -0.19829 0.05085 -0.16662 26 6 H 1S -0.23509 0.82395 0.47571 0.07983 0.41596 27 2S -0.15719 0.51784 0.29898 -0.11597 -0.23888 28 3PX -0.04532 0.43391 0.21882 0.04420 0.26208 29 3PY -0.29820 0.71986 0.43391 0.07655 0.45394 30 3PZ 0.06989 -0.34345 -0.19829 0.05085 -0.16662 31 7 B 1S 0.00000 0.00000 0.00000 -0.47230 0.09989 32 2S 0.00001 0.00000 -0.00002 3.87386 -0.62757 33 2PX 0.81727 0.00000 0.41774 0.00000 0.00000 34 2PY 0.00000 0.41774 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00315 -0.11814 36 3S 0.00000 0.00000 -0.00001 1.11234 -1.68987 37 3PX 0.32032 0.00000 0.10108 0.00000 0.00000 38 3PY 0.00000 0.10108 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.04376 -0.44227 40 4XX -0.67879 0.00000 -0.43993 -2.28451 0.39152 41 4YY 0.67879 0.00000 0.43995 -2.28451 0.39152 42 4ZZ -0.00001 0.00000 0.00001 -2.04106 0.46040 43 4XY 0.00000 0.50800 0.00000 0.00000 0.00000 44 4XZ -0.41105 0.00000 -0.18843 0.00000 0.00000 45 4YZ 0.00000 -0.18843 0.00000 0.00000 0.00000 46 8 N 1S 0.00000 0.00000 0.00000 -0.09118 -0.46568 47 2S 0.00000 0.00000 0.00000 0.06492 0.63568 48 2PX -0.40437 0.00000 0.71304 0.00000 0.00000 49 2PY 0.00000 0.71304 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.07310 -0.21458 51 3S 0.00000 0.00000 0.00001 0.56365 3.47878 52 3PX -0.52967 0.00000 0.95080 0.00001 0.00000 53 3PY 0.00000 0.95080 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.14944 -0.62129 55 4XX -0.29130 0.00000 0.80971 -0.36789 -1.89600 56 4YY 0.29130 0.00000 -0.80971 -0.36790 -1.89600 57 4ZZ 0.00000 0.00000 0.00000 -0.08616 -1.41088 58 4XY 0.00000 -0.93497 0.00000 0.00000 0.00000 59 4XZ -0.44201 0.00000 0.70523 0.00000 0.00000 60 4YZ 0.00000 0.70523 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.20651 2 2S 0.22935 0.25788 3 3PX 0.00618 0.00646 0.00025 4 3PY 0.00000 0.00000 0.00000 0.00006 5 3PZ 0.00314 0.00344 0.00009 0.00000 0.00007 6 2 H 1S -0.01645 -0.03128 0.00160 0.00259 -0.00093 7 2S -0.03128 -0.04682 0.00111 0.00302 -0.00131 8 3PX -0.00304 -0.00317 -0.00012 -0.00005 -0.00005 9 3PY -0.00010 0.00055 -0.00010 -0.00003 0.00002 10 3PZ -0.00093 -0.00131 0.00001 0.00005 -0.00001 11 3 H 1S -0.01645 -0.03128 0.00160 -0.00259 -0.00093 12 2S -0.03128 -0.04682 0.00111 -0.00302 -0.00131 13 3PX -0.00304 -0.00317 -0.00012 0.00005 -0.00005 14 3PY 0.00010 -0.00055 0.00010 -0.00003 -0.00002 15 3PZ -0.00093 -0.00131 0.00001 -0.00005 -0.00001 16 4 H 1S 0.02518 0.03577 0.00039 0.00000 0.00012 17 2S 0.04206 0.05154 0.00093 0.00000 0.00025 18 3PX -0.00009 -0.00056 0.00000 0.00000 0.00001 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00250 0.00328 0.00002 0.00000 -0.00004 21 5 H 1S -0.01226 -0.01155 -0.00035 -0.00019 -0.00038 22 2S -0.00544 -0.00603 -0.00004 -0.00041 -0.00051 23 3PX 0.00021 0.00050 0.00000 0.00000 0.00000 24 3PY 0.00040 0.00022 0.00001 0.00000 0.00001 25 3PZ 0.00026 0.00074 -0.00003 -0.00003 -0.00009 26 6 H 1S -0.01226 -0.01155 -0.00035 0.00019 -0.00038 27 2S -0.00544 -0.00603 -0.00004 0.00041 -0.00051 28 3PX 0.00021 0.00050 0.00000 0.00000 0.00000 29 3PY -0.00040 -0.00022 -0.00001 0.00000 -0.00001 30 3PZ 0.00026 0.00074 -0.00003 0.00003 -0.00009 31 7 B 1S -0.06004 -0.04276 -0.00298 0.00000 -0.00068 32 2S 0.09404 0.08606 0.00564 0.00000 0.00129 33 2PX -0.20546 -0.24000 -0.00422 0.00000 -0.00376 34 2PY 0.00000 0.00000 0.00000 0.00415 0.00000 35 2PZ -0.04900 -0.05700 -0.00162 0.00000 0.00081 36 3S 0.06893 0.06382 0.00386 0.00000 0.00069 37 3PX -0.08544 -0.09999 -0.00175 0.00000 -0.00156 38 3PY 0.00000 0.00000 0.00000 0.00170 0.00000 39 3PZ -0.01131 -0.01289 -0.00044 0.00000 0.00012 40 4XX 0.01564 0.01796 0.00039 0.00000 0.00016 41 4YY -0.00725 -0.00881 -0.00008 0.00000 -0.00026 42 4ZZ -0.00640 -0.00760 -0.00020 0.00000 0.00012 43 4XY 0.00000 0.00000 0.00000 0.00026 0.00000 44 4XZ 0.00295 0.00351 0.00006 0.00000 0.00005 45 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00000 46 8 N 1S 0.00816 0.00975 -0.00010 0.00000 -0.00053 47 2S -0.02125 -0.02469 0.00008 0.00000 0.00102 48 2PX 0.01911 0.02659 0.00036 0.00000 0.00012 49 2PY 0.00000 0.00000 0.00000 0.00012 0.00000 50 2PZ 0.02694 0.05309 -0.00100 0.00000 -0.00270 51 3S -0.04546 -0.05224 -0.00080 0.00000 0.00134 52 3PX 0.00246 0.00504 0.00004 0.00000 -0.00007 53 3PY 0.00000 0.00000 0.00000 0.00021 0.00000 54 3PZ 0.02121 0.03798 -0.00049 0.00000 -0.00176 55 4XX 0.00199 0.00259 0.00000 0.00000 0.00002 56 4YY -0.00303 -0.00350 -0.00010 0.00000 -0.00006 57 4ZZ 0.00336 0.00340 0.00015 0.00000 -0.00001 58 4XY 0.00000 0.00000 0.00000 0.00004 0.00000 59 4XZ 0.00784 0.00934 0.00016 0.00000 0.00013 60 4YZ 0.00000 0.00000 0.00000 -0.00014 0.00000 6 7 8 9 10 6 2 H 1S 0.20651 7 2S 0.22935 0.25788 8 3PX -0.00309 -0.00323 0.00011 9 3PY -0.00536 -0.00560 0.00008 0.00020 10 3PZ 0.00314 0.00344 -0.00005 -0.00008 0.00007 11 3 H 1S -0.01645 -0.03128 0.00144 -0.00268 -0.00093 12 2S -0.03128 -0.04682 0.00206 -0.00247 -0.00131 13 3PX 0.00144 0.00206 0.00001 0.00003 0.00004 14 3PY 0.00268 0.00247 -0.00003 -0.00017 0.00003 15 3PZ -0.00093 -0.00131 0.00004 -0.00003 -0.00001 16 4 H 1S -0.01226 -0.01155 0.00001 0.00040 -0.00038 17 2S -0.00544 -0.00603 -0.00034 0.00024 -0.00051 18 3PX 0.00024 -0.00006 -0.00001 0.00000 0.00001 19 3PY -0.00039 -0.00054 0.00000 0.00001 0.00000 20 3PZ 0.00026 0.00074 -0.00001 0.00004 -0.00009 21 5 H 1S -0.01226 -0.01155 0.00034 0.00021 -0.00038 22 2S -0.00544 -0.00603 0.00037 -0.00017 -0.00051 23 3PX -0.00045 -0.00044 0.00000 0.00001 -0.00001 24 3PY 0.00002 -0.00032 0.00000 0.00000 0.00001 25 3PZ 0.00026 0.00074 0.00004 0.00001 -0.00009 26 6 H 1S 0.02518 0.03577 -0.00020 -0.00034 0.00012 27 2S 0.04206 0.05154 -0.00046 -0.00080 0.00025 28 3PX 0.00004 0.00028 0.00000 0.00000 0.00000 29 3PY 0.00008 0.00049 0.00000 0.00000 -0.00001 30 3PZ 0.00250 0.00328 -0.00001 -0.00001 -0.00004 31 7 B 1S -0.06004 -0.04276 0.00149 0.00258 -0.00068 32 2S 0.09404 0.08606 -0.00282 -0.00488 0.00129 33 2PX 0.10273 0.12000 0.00205 -0.00362 0.00188 34 2PY 0.17794 0.20785 -0.00362 -0.00213 0.00326 35 2PZ -0.04900 -0.05700 0.00081 0.00140 0.00081 36 3S 0.06893 0.06382 -0.00193 -0.00334 0.00069 37 3PX 0.04272 0.05000 0.00084 -0.00150 0.00078 38 3PY 0.07400 0.08660 -0.00150 -0.00089 0.00135 39 3PZ -0.01131 -0.01289 0.00022 0.00038 0.00012 40 4XX -0.00153 -0.00212 -0.00019 0.00007 -0.00015 41 4YY 0.00992 0.01127 0.00004 -0.00033 0.00006 42 4ZZ -0.00640 -0.00760 0.00010 0.00017 0.00012 43 4XY 0.01145 0.01339 -0.00023 -0.00014 0.00021 44 4XZ -0.00147 -0.00176 -0.00002 0.00005 -0.00003 45 4YZ -0.00255 -0.00304 0.00005 0.00003 -0.00004 46 8 N 1S 0.00816 0.00975 0.00005 0.00009 -0.00053 47 2S -0.02125 -0.02469 -0.00004 -0.00007 0.00102 48 2PX -0.00955 -0.01329 0.00018 0.00010 -0.00006 49 2PY -0.01655 -0.02303 0.00010 0.00030 -0.00011 50 2PZ 0.02694 0.05309 0.00050 0.00087 -0.00270 51 3S -0.04546 -0.05224 0.00040 0.00069 0.00134 52 3PX -0.00123 -0.00252 0.00016 -0.00007 0.00003 53 3PY -0.00213 -0.00437 -0.00007 0.00008 0.00006 54 3PZ 0.02121 0.03798 0.00024 0.00042 -0.00176 55 4XX -0.00177 -0.00198 0.00001 0.00008 -0.00004 56 4YY 0.00074 0.00106 0.00004 0.00000 0.00000 57 4ZZ 0.00336 0.00340 -0.00007 -0.00013 -0.00001 58 4XY 0.00251 0.00304 -0.00004 -0.00003 0.00004 59 4XZ -0.00392 -0.00467 -0.00006 0.00013 -0.00007 60 4YZ -0.00679 -0.00809 0.00013 0.00009 -0.00012 11 12 13 14 15 11 3 H 1S 0.20651 12 2S 0.22935 0.25788 13 3PX -0.00309 -0.00323 0.00011 14 3PY 0.00536 0.00560 -0.00008 0.00020 15 3PZ 0.00314 0.00344 -0.00005 0.00008 0.00007 16 4 H 1S -0.01226 -0.01155 0.00001 -0.00040 -0.00038 17 2S -0.00544 -0.00603 -0.00034 -0.00024 -0.00051 18 3PX 0.00024 -0.00006 -0.00001 0.00000 0.00001 19 3PY 0.00039 0.00054 0.00000 0.00001 0.00000 20 3PZ 0.00026 0.00074 -0.00001 -0.00004 -0.00009 21 5 H 1S 0.02518 0.03577 -0.00020 0.00034 0.00012 22 2S 0.04206 0.05154 -0.00046 0.00080 0.00025 23 3PX 0.00004 0.00028 0.00000 0.00000 0.00000 24 3PY -0.00008 -0.00049 0.00000 0.00000 0.00001 25 3PZ 0.00250 0.00328 -0.00001 0.00001 -0.00004 26 6 H 1S -0.01226 -0.01155 0.00034 -0.00021 -0.00038 27 2S -0.00544 -0.00603 0.00037 0.00017 -0.00051 28 3PX -0.00045 -0.00044 0.00000 -0.00001 -0.00001 29 3PY -0.00002 0.00032 0.00000 0.00000 -0.00001 30 3PZ 0.00026 0.00074 0.00004 -0.00001 -0.00009 31 7 B 1S -0.06004 -0.04276 0.00149 -0.00258 -0.00068 32 2S 0.09404 0.08606 -0.00282 0.00488 0.00129 33 2PX 0.10273 0.12000 0.00205 0.00362 0.00188 34 2PY -0.17794 -0.20785 0.00362 -0.00213 -0.00326 35 2PZ -0.04900 -0.05700 0.00081 -0.00140 0.00081 36 3S 0.06893 0.06382 -0.00193 0.00334 0.00069 37 3PX 0.04272 0.05000 0.00084 0.00150 0.00078 38 3PY -0.07400 -0.08660 0.00150 -0.00089 -0.00135 39 3PZ -0.01131 -0.01289 0.00022 -0.00038 0.00012 40 4XX -0.00153 -0.00212 -0.00019 -0.00007 -0.00015 41 4YY 0.00992 0.01127 0.00004 0.00033 0.00006 42 4ZZ -0.00640 -0.00760 0.00010 -0.00017 0.00012 43 4XY -0.01145 -0.01339 0.00023 -0.00014 -0.00021 44 4XZ -0.00147 -0.00176 -0.00002 -0.00005 -0.00003 45 4YZ 0.00255 0.00304 -0.00005 0.00003 0.00004 46 8 N 1S 0.00816 0.00975 0.00005 -0.00009 -0.00053 47 2S -0.02125 -0.02469 -0.00004 0.00007 0.00102 48 2PX -0.00955 -0.01329 0.00018 -0.00010 -0.00006 49 2PY 0.01655 0.02303 -0.00010 0.00030 0.00011 50 2PZ 0.02694 0.05309 0.00050 -0.00087 -0.00270 51 3S -0.04546 -0.05224 0.00040 -0.00069 0.00134 52 3PX -0.00123 -0.00252 0.00016 0.00007 0.00003 53 3PY 0.00213 0.00437 0.00007 0.00008 -0.00006 54 3PZ 0.02121 0.03798 0.00024 -0.00042 -0.00176 55 4XX -0.00177 -0.00198 0.00001 -0.00008 -0.00004 56 4YY 0.00074 0.00106 0.00004 0.00000 0.00000 57 4ZZ 0.00336 0.00340 -0.00007 0.00013 -0.00001 58 4XY -0.00251 -0.00304 0.00004 -0.00003 -0.00004 59 4XZ -0.00392 -0.00467 -0.00006 -0.00013 -0.00007 60 4YZ 0.00679 0.00809 -0.00013 0.00009 0.00012 16 17 18 19 20 16 4 H 1S 0.20931 17 2S 0.10667 0.06748 18 3PX -0.01143 -0.00425 0.00095 19 3PY 0.00000 0.00000 0.00000 0.00030 20 3PZ -0.00285 -0.00008 0.00015 0.00000 0.00048 21 5 H 1S -0.02913 -0.03427 -0.00352 0.00598 0.00208 22 2S -0.03427 -0.01879 0.00032 0.00347 0.00248 23 3PX 0.00693 0.00285 -0.00052 0.00023 -0.00010 24 3PY -0.00006 0.00201 0.00049 -0.00010 -0.00009 25 3PZ 0.00208 0.00248 -0.00002 -0.00013 0.00034 26 6 H 1S -0.02913 -0.03427 -0.00352 -0.00598 0.00208 27 2S -0.03427 -0.01879 0.00032 -0.00347 0.00248 28 3PX 0.00693 0.00285 -0.00052 -0.00023 -0.00010 29 3PY 0.00006 -0.00201 -0.00049 -0.00010 0.00009 30 3PZ 0.00208 0.00248 -0.00002 0.00013 0.00034 31 7 B 1S 0.00608 0.00089 -0.00067 0.00000 0.00056 32 2S -0.00794 0.00523 0.00059 0.00000 -0.00112 33 2PX -0.02362 -0.03754 -0.00006 0.00000 -0.00231 34 2PY 0.00000 0.00000 0.00000 -0.00013 0.00000 35 2PZ -0.01761 -0.03265 0.00075 0.00000 -0.00633 36 3S -0.01426 0.00647 0.00180 0.00000 0.00049 37 3PX -0.02183 -0.02249 0.00038 0.00000 -0.00069 38 3PY 0.00000 0.00000 0.00000 -0.00059 0.00000 39 3PZ -0.00837 -0.00718 0.00079 0.00000 -0.00110 40 4XX 0.00327 0.00495 -0.00004 0.00000 0.00055 41 4YY -0.00143 -0.00042 0.00002 0.00000 0.00034 42 4ZZ -0.00024 -0.00425 -0.00018 0.00000 -0.00094 43 4XY 0.00000 0.00000 0.00000 -0.00006 0.00000 44 4XZ 0.00479 0.00309 -0.00015 0.00000 -0.00007 45 4YZ 0.00000 0.00000 0.00000 0.00020 0.00000 46 8 N 1S -0.05040 0.00128 0.00727 0.00000 0.00343 47 2S 0.10508 -0.00622 -0.01477 0.00000 -0.00734 48 2PX 0.28072 0.16301 -0.00942 0.00000 -0.00615 49 2PY 0.00000 0.00000 0.00000 0.01229 0.00000 50 2PZ 0.10058 0.07386 -0.00938 0.00000 0.01330 51 3S 0.09448 -0.02107 -0.01406 0.00000 -0.01001 52 3PX 0.14181 0.08150 -0.00479 0.00000 -0.00321 53 3PY 0.00000 0.00000 0.00000 0.00624 0.00000 54 3PZ 0.05937 0.04810 -0.00529 0.00000 0.00892 55 4XX 0.00527 0.00446 0.00006 0.00000 -0.00003 56 4YY -0.00982 -0.00477 0.00055 0.00000 0.00025 57 4ZZ -0.00168 0.00092 0.00026 0.00000 0.00024 58 4XY 0.00000 0.00000 0.00000 -0.00037 0.00000 59 4XZ 0.01276 0.00823 -0.00040 0.00000 -0.00018 60 4YZ 0.00000 0.00000 0.00000 0.00053 0.00000 21 22 23 24 25 21 5 H 1S 0.20931 22 2S 0.10667 0.06748 23 3PX 0.00571 0.00213 0.00046 24 3PY -0.00990 -0.00368 -0.00028 0.00079 25 3PZ -0.00285 -0.00008 -0.00008 0.00013 0.00048 26 6 H 1S -0.02913 -0.03427 -0.00341 -0.00604 0.00208 27 2S -0.03427 -0.01879 -0.00316 -0.00146 0.00248 28 3PX -0.00341 -0.00316 0.00011 -0.00013 0.00012 29 3PY 0.00604 0.00146 0.00013 -0.00073 -0.00005 30 3PZ 0.00208 0.00248 0.00012 0.00005 0.00034 31 7 B 1S 0.00608 0.00089 0.00033 -0.00058 0.00056 32 2S -0.00794 0.00523 -0.00029 0.00051 -0.00112 33 2PX 0.01181 0.01877 -0.00012 -0.00003 0.00116 34 2PY -0.02045 -0.03251 -0.00003 -0.00008 -0.00200 35 2PZ -0.01761 -0.03265 -0.00038 0.00065 -0.00633 36 3S -0.01426 0.00647 -0.00090 0.00156 0.00049 37 3PX 0.01092 0.01124 -0.00034 -0.00042 0.00034 38 3PY -0.01891 -0.01948 -0.00042 0.00014 -0.00059 39 3PZ -0.00837 -0.00718 -0.00040 0.00069 -0.00110 40 4XX -0.00026 0.00093 0.00004 0.00003 0.00039 41 4YY 0.00209 0.00361 -0.00003 -0.00005 0.00050 42 4ZZ -0.00024 -0.00425 0.00009 -0.00016 -0.00094 43 4XY -0.00235 -0.00268 -0.00004 0.00001 -0.00011 44 4XZ -0.00240 -0.00154 0.00011 0.00015 0.00003 45 4YZ 0.00415 0.00267 0.00015 -0.00006 -0.00006 46 8 N 1S -0.05040 0.00128 -0.00363 0.00629 0.00343 47 2S 0.10508 -0.00622 0.00739 -0.01279 -0.00734 48 2PX -0.14036 -0.08151 0.00687 0.00940 0.00307 49 2PY 0.24311 0.14117 0.00940 -0.00399 -0.00533 50 2PZ 0.10058 0.07386 0.00469 -0.00813 0.01330 51 3S 0.09448 -0.02107 0.00703 -0.01218 -0.01001 52 3PX -0.07090 -0.04075 0.00349 0.00478 0.00160 53 3PY 0.12281 0.07059 0.00478 -0.00203 -0.00278 54 3PZ 0.05937 0.04810 0.00265 -0.00458 0.00892 55 4XX -0.00605 -0.00246 0.00003 0.00051 0.00018 56 4YY 0.00150 0.00216 -0.00033 0.00002 0.00004 57 4ZZ -0.00168 0.00092 -0.00013 0.00023 0.00024 58 4XY -0.00754 -0.00461 -0.00028 0.00012 0.00014 59 4XZ -0.00638 -0.00411 0.00030 0.00040 0.00009 60 4YZ 0.01105 0.00712 0.00040 -0.00017 -0.00016 26 27 28 29 30 26 6 H 1S 0.20931 27 2S 0.10667 0.06748 28 3PX 0.00571 0.00213 0.00046 29 3PY 0.00990 0.00368 0.00028 0.00079 30 3PZ -0.00285 -0.00008 -0.00008 -0.00013 0.00048 31 7 B 1S 0.00608 0.00089 0.00033 0.00058 0.00056 32 2S -0.00794 0.00523 -0.00029 -0.00051 -0.00112 33 2PX 0.01181 0.01877 -0.00012 0.00003 0.00116 34 2PY 0.02045 0.03251 0.00003 -0.00008 0.00200 35 2PZ -0.01761 -0.03265 -0.00038 -0.00065 -0.00633 36 3S -0.01426 0.00647 -0.00090 -0.00156 0.00049 37 3PX 0.01092 0.01124 -0.00034 0.00042 0.00034 38 3PY 0.01891 0.01948 0.00042 0.00014 0.00059 39 3PZ -0.00837 -0.00718 -0.00040 -0.00069 -0.00110 40 4XX -0.00026 0.00093 0.00004 -0.00003 0.00039 41 4YY 0.00209 0.00361 -0.00003 0.00005 0.00050 42 4ZZ -0.00024 -0.00425 0.00009 0.00016 -0.00094 43 4XY 0.00235 0.00268 0.00004 0.00001 0.00011 44 4XZ -0.00240 -0.00154 0.00011 -0.00015 0.00003 45 4YZ -0.00415 -0.00267 -0.00015 -0.00006 0.00006 46 8 N 1S -0.05040 0.00128 -0.00363 -0.00629 0.00343 47 2S 0.10508 -0.00622 0.00739 0.01279 -0.00734 48 2PX -0.14036 -0.08151 0.00687 -0.00940 0.00307 49 2PY -0.24311 -0.14117 -0.00940 -0.00399 0.00533 50 2PZ 0.10058 0.07386 0.00469 0.00813 0.01330 51 3S 0.09448 -0.02107 0.00703 0.01218 -0.01001 52 3PX -0.07090 -0.04075 0.00349 -0.00478 0.00160 53 3PY -0.12281 -0.07059 -0.00478 -0.00203 0.00278 54 3PZ 0.05937 0.04810 0.00265 0.00458 0.00892 55 4XX -0.00605 -0.00246 0.00003 -0.00051 0.00018 56 4YY 0.00150 0.00216 -0.00033 -0.00002 0.00004 57 4ZZ -0.00168 0.00092 -0.00013 -0.00023 0.00024 58 4XY 0.00754 0.00461 0.00028 0.00012 -0.00014 59 4XZ -0.00638 -0.00411 0.00030 -0.00040 0.00009 60 4YZ -0.01105 -0.00712 -0.00040 -0.00017 0.00016 31 32 33 34 35 31 7 B 1S 2.04321 32 2S 0.00081 0.18005 33 2PX 0.00000 0.00000 0.28477 34 2PY 0.00000 0.00000 0.00000 0.28477 35 2PZ 0.02176 -0.03801 0.00000 0.00000 0.12482 36 3S -0.12660 0.11584 0.00000 0.00000 -0.04473 37 3PX 0.00000 0.00000 0.11758 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.11758 0.00000 39 3PZ 0.00331 -0.01111 0.00000 0.00000 0.02458 40 4XX -0.02048 0.00301 -0.01579 0.00000 -0.00910 41 4YY -0.02048 0.00301 0.01579 0.00000 -0.00910 42 4ZZ -0.01632 -0.00544 0.00000 0.00000 0.01748 43 4XY 0.00000 0.00000 0.00000 0.01823 0.00000 44 4XZ 0.00000 0.00000 -0.00377 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00377 0.00000 46 8 N 1S 0.00528 -0.00544 0.00000 0.00000 -0.04211 47 2S -0.00834 0.00524 0.00000 0.00000 0.09608 48 2PX 0.00000 0.00000 -0.00689 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00689 0.00000 50 2PZ 0.05016 -0.05950 0.00000 0.00000 -0.23122 51 3S 0.00631 -0.01657 0.00000 0.00000 0.15151 52 3PX 0.00000 0.00000 0.00654 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00654 0.00000 54 3PZ 0.02568 -0.03377 0.00000 0.00000 -0.15510 55 4XX 0.00061 -0.00149 -0.00297 0.00000 -0.00079 56 4YY 0.00061 -0.00149 0.00297 0.00000 -0.00079 57 4ZZ -0.00368 0.00422 0.00000 0.00000 -0.00518 58 4XY 0.00000 0.00000 0.00000 0.00343 0.00000 59 4XZ 0.00000 0.00000 -0.01003 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.01003 0.00000 36 37 38 39 40 36 3S 0.08853 37 3PX 0.00000 0.04948 38 3PY 0.00000 0.00000 0.04948 39 3PZ -0.00964 0.00000 0.00000 0.00549 40 4XX 0.00462 -0.00660 0.00000 -0.00176 0.00172 41 4YY 0.00462 0.00660 0.00000 -0.00176 -0.00004 42 4ZZ -0.00575 0.00000 0.00000 0.00320 -0.00111 43 4XY 0.00000 0.00000 0.00762 0.00000 0.00000 44 4XZ 0.00000 -0.00190 0.00000 0.00000 0.00024 45 4YZ 0.00000 0.00000 -0.00190 0.00000 0.00000 46 8 N 1S 0.01688 0.00000 0.00000 -0.00200 0.00327 47 2S -0.04285 0.00000 0.00000 0.00470 -0.00737 48 2PX 0.00000 -0.02440 0.00000 0.00000 0.00224 49 2PY 0.00000 0.00000 -0.02440 0.00000 0.00000 50 2PZ -0.01635 0.00000 0.00000 -0.04912 0.01546 51 3S -0.06517 0.00000 0.00000 0.01609 -0.01145 52 3PX 0.00000 -0.00825 0.00000 0.00000 0.00058 53 3PY 0.00000 0.00000 -0.00825 0.00000 0.00000 54 3PZ -0.00482 0.00000 0.00000 -0.03224 0.01050 55 4XX -0.00016 -0.00179 0.00000 0.00017 0.00027 56 4YY -0.00016 0.00179 0.00000 0.00017 -0.00015 57 4ZZ 0.00420 0.00000 0.00000 -0.00083 0.00042 58 4XY 0.00000 0.00000 0.00206 0.00000 0.00000 59 4XZ 0.00000 -0.00506 0.00000 0.00000 0.00064 60 4YZ 0.00000 0.00000 -0.00506 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00172 42 4ZZ -0.00111 0.00275 43 4XY 0.00000 0.00000 0.00118 44 4XZ -0.00024 0.00000 0.00000 0.00018 45 4YZ 0.00000 0.00000 -0.00028 0.00000 0.00018 46 8 N 1S 0.00327 -0.00803 0.00000 0.00000 0.00000 47 2S -0.00737 0.01970 0.00000 0.00000 0.00000 48 2PX -0.00224 0.00000 0.00000 0.00808 0.00000 49 2PY 0.00000 0.00000 -0.00259 0.00000 0.00808 50 2PZ 0.01546 -0.03038 0.00000 0.00000 0.00000 51 3S -0.01145 0.02723 0.00000 0.00000 0.00000 52 3PX -0.00058 0.00000 0.00000 0.00397 0.00000 53 3PY 0.00000 0.00000 -0.00067 0.00000 0.00397 54 3PZ 0.01050 -0.02068 0.00000 0.00000 0.00000 55 4XX -0.00015 -0.00025 0.00000 0.00025 0.00000 56 4YY 0.00027 -0.00025 0.00000 -0.00025 0.00000 57 4ZZ 0.00042 -0.00081 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00028 0.00000 -0.00029 59 4XZ -0.00064 0.00000 0.00000 0.00047 0.00000 60 4YZ 0.00000 0.00000 -0.00073 0.00000 0.00047 46 47 48 49 50 46 8 N 1S 2.05991 47 2S -0.11910 0.39926 48 2PX 0.00000 0.00000 0.50005 49 2PY 0.00000 0.00000 0.00000 0.50005 50 2PZ 0.02365 -0.05712 0.00000 0.00000 0.60307 51 3S -0.19353 0.43049 0.00000 0.00000 -0.15971 52 3PX 0.00000 0.00000 0.25384 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.25384 0.00000 54 3PZ 0.02280 -0.05668 0.00000 0.00000 0.39013 55 4XX -0.01283 -0.00810 0.01309 0.00000 -0.00027 56 4YY -0.01283 -0.00810 -0.01309 0.00000 -0.00027 57 4ZZ -0.01262 -0.00967 0.00000 0.00000 0.00472 58 4XY 0.00000 0.00000 0.00000 -0.01512 0.00000 59 4XZ 0.00000 0.00000 0.02153 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.02153 0.00000 51 52 53 54 55 51 3S 0.48856 52 3PX 0.00000 0.12921 53 3PY 0.00000 0.00000 0.12921 54 3PZ -0.12513 0.00000 0.00000 0.25352 55 4XX -0.00772 0.00655 0.00000 0.00018 0.00067 56 4YY -0.00772 -0.00655 0.00000 0.00018 -0.00007 57 4ZZ -0.01140 0.00000 0.00000 0.00364 0.00026 58 4XY 0.00000 0.00000 -0.00756 0.00000 0.00000 59 4XZ 0.00000 0.01059 0.00000 0.00000 0.00066 60 4YZ 0.00000 0.00000 0.01059 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00067 57 4ZZ 0.00026 0.00051 58 4XY 0.00000 0.00000 0.00049 59 4XZ -0.00066 0.00000 0.00000 0.00126 60 4YZ 0.00000 0.00000 -0.00076 0.00000 0.00126 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.20651 2 2S 0.15098 0.25788 3 3PX 0.00000 0.00000 0.00025 4 3PY 0.00000 0.00000 0.00000 0.00006 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 6 2 H 1S -0.00010 -0.00300 0.00001 0.00001 0.00000 7 2S -0.00300 -0.01432 0.00007 0.00011 0.00000 8 3PX 0.00002 0.00019 0.00000 0.00000 0.00000 9 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.00010 -0.00300 0.00001 0.00001 0.00000 12 2S -0.00300 -0.01432 0.00007 0.00011 0.00000 13 3PX 0.00002 0.00019 0.00000 0.00000 0.00000 14 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 0.00022 0.00000 0.00000 0.00000 17 2S 0.00026 0.00292 0.00000 0.00000 0.00000 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 -0.00034 0.00000 0.00000 0.00000 22 2S -0.00016 -0.00089 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 -0.00002 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 27 2S -0.00016 -0.00089 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 -0.00002 0.00000 0.00000 0.00000 31 7 B 1S -0.00164 -0.00449 -0.00010 0.00000 -0.00001 32 2S 0.02551 0.04451 0.00131 0.00000 0.00008 33 2PX 0.07806 0.08397 0.00118 0.00000 0.00041 34 2PY 0.00000 0.00000 0.00000 0.00058 0.00000 35 2PZ 0.00485 0.00519 0.00018 0.00000 0.00009 36 3S 0.02295 0.04356 0.00048 0.00000 0.00002 37 3PX 0.03797 0.06021 0.00003 0.00000 0.00007 38 3PY 0.00000 0.00000 0.00000 0.00027 0.00000 39 3PZ 0.00131 0.00202 0.00002 0.00000 0.00002 40 4XX 0.00687 0.00829 0.00014 0.00000 0.00003 41 4YY -0.00067 -0.00305 -0.00001 0.00000 -0.00001 42 4ZZ -0.00074 -0.00269 -0.00002 0.00000 -0.00001 43 4XY 0.00000 0.00000 0.00000 -0.00007 0.00000 44 4XZ 0.00046 0.00018 0.00001 0.00000 -0.00001 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 47 2S -0.00003 -0.00142 0.00000 0.00000 0.00000 48 2PX -0.00003 -0.00077 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ -0.00007 -0.00260 0.00000 0.00000 0.00000 51 3S -0.00159 -0.00921 -0.00001 0.00000 0.00004 52 3PX -0.00013 -0.00078 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PZ -0.00194 -0.00993 0.00002 0.00000 0.00011 55 4XX 0.00000 0.00016 0.00000 0.00000 0.00000 56 4YY 0.00000 -0.00017 0.00000 0.00000 0.00000 57 4ZZ 0.00002 0.00030 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00004 0.00036 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 2 H 1S 0.20651 7 2S 0.15098 0.25788 8 3PX 0.00000 0.00000 0.00011 9 3PY 0.00000 0.00000 0.00000 0.00020 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 11 3 H 1S -0.00010 -0.00300 0.00000 0.00002 0.00000 12 2S -0.00300 -0.01432 0.00000 0.00018 0.00000 13 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 3PY 0.00002 0.00018 0.00000 0.00000 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 17 2S -0.00016 -0.00089 0.00000 0.00000 -0.00001 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 20 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 22 2S -0.00016 -0.00089 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 -0.00002 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.00022 0.00000 0.00000 0.00000 27 2S 0.00026 0.00292 0.00000 0.00000 0.00000 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 B 1S -0.00164 -0.00449 -0.00002 -0.00007 -0.00001 32 2S 0.02551 0.04451 0.00033 0.00098 0.00008 33 2PX 0.01951 0.02099 0.00007 0.00066 0.00010 34 2PY 0.05854 0.06298 0.00066 0.00037 0.00031 35 2PZ 0.00485 0.00519 0.00004 0.00013 0.00009 36 3S 0.02295 0.04356 0.00012 0.00036 0.00002 37 3PX 0.00949 0.01505 0.00010 0.00012 0.00002 38 3PY 0.02847 0.04516 0.00012 -0.00002 0.00005 39 3PZ 0.00131 0.00202 0.00001 0.00002 0.00002 40 4XX -0.00027 -0.00079 -0.00001 -0.00001 -0.00001 41 4YY 0.00350 0.00488 -0.00001 0.00006 0.00001 42 4ZZ -0.00074 -0.00269 -0.00001 -0.00002 -0.00001 43 4XY 0.00298 0.00116 0.00000 0.00003 0.00002 44 4XZ 0.00012 0.00005 0.00000 0.00001 0.00000 45 4YZ 0.00035 0.00014 0.00001 0.00000 -0.00001 46 8 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 47 2S -0.00003 -0.00142 0.00000 0.00000 0.00000 48 2PX -0.00001 -0.00019 0.00000 0.00000 0.00000 49 2PY -0.00002 -0.00058 0.00000 0.00000 0.00000 50 2PZ -0.00007 -0.00260 0.00000 0.00000 0.00000 51 3S -0.00159 -0.00921 0.00000 -0.00001 0.00004 52 3PX -0.00003 -0.00020 0.00000 0.00000 0.00000 53 3PY -0.00010 -0.00059 0.00000 0.00000 0.00000 54 3PZ -0.00194 -0.00993 0.00001 0.00002 0.00011 55 4XX 0.00000 -0.00011 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00006 0.00000 0.00000 0.00000 57 4ZZ 0.00002 0.00030 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 59 4XZ 0.00001 0.00009 0.00000 0.00000 0.00000 60 4YZ 0.00003 0.00027 0.00000 0.00000 0.00000 11 12 13 14 15 11 3 H 1S 0.20651 12 2S 0.15098 0.25788 13 3PX 0.00000 0.00000 0.00011 14 3PY 0.00000 0.00000 0.00000 0.00020 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 16 4 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 17 2S -0.00016 -0.00089 0.00000 0.00000 -0.00001 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 20 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00022 0.00000 0.00000 0.00000 22 2S 0.00026 0.00292 0.00000 0.00000 0.00000 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 -0.00034 0.00000 0.00000 0.00000 27 2S -0.00016 -0.00089 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 -0.00002 0.00000 0.00000 0.00000 31 7 B 1S -0.00164 -0.00449 -0.00002 -0.00007 -0.00001 32 2S 0.02551 0.04451 0.00033 0.00098 0.00008 33 2PX 0.01951 0.02099 0.00007 0.00066 0.00010 34 2PY 0.05854 0.06298 0.00066 0.00037 0.00031 35 2PZ 0.00485 0.00519 0.00004 0.00013 0.00009 36 3S 0.02295 0.04356 0.00012 0.00036 0.00002 37 3PX 0.00949 0.01505 0.00010 0.00012 0.00002 38 3PY 0.02847 0.04516 0.00012 -0.00002 0.00005 39 3PZ 0.00131 0.00202 0.00001 0.00002 0.00002 40 4XX -0.00027 -0.00079 -0.00001 -0.00001 -0.00001 41 4YY 0.00350 0.00488 -0.00001 0.00006 0.00001 42 4ZZ -0.00074 -0.00269 -0.00001 -0.00002 -0.00001 43 4XY 0.00298 0.00116 0.00000 0.00003 0.00002 44 4XZ 0.00012 0.00005 0.00000 0.00001 0.00000 45 4YZ 0.00035 0.00014 0.00001 0.00000 -0.00001 46 8 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 47 2S -0.00003 -0.00142 0.00000 0.00000 0.00000 48 2PX -0.00001 -0.00019 0.00000 0.00000 0.00000 49 2PY -0.00002 -0.00058 0.00000 0.00000 0.00000 50 2PZ -0.00007 -0.00260 0.00000 0.00000 0.00000 51 3S -0.00159 -0.00921 0.00000 -0.00001 0.00004 52 3PX -0.00003 -0.00020 0.00000 0.00000 0.00000 53 3PY -0.00010 -0.00059 0.00000 0.00000 0.00000 54 3PZ -0.00194 -0.00993 0.00001 0.00002 0.00011 55 4XX 0.00000 -0.00011 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00006 0.00000 0.00000 0.00000 57 4ZZ 0.00002 0.00030 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 59 4XZ 0.00001 0.00009 0.00000 0.00000 0.00000 60 4YZ 0.00003 0.00027 0.00000 0.00000 0.00000 16 17 18 19 20 16 4 H 1S 0.20931 17 2S 0.07022 0.06748 18 3PX 0.00000 0.00000 0.00095 19 3PY 0.00000 0.00000 0.00000 0.00030 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 21 5 H 1S -0.00092 -0.00633 0.00011 0.00011 0.00000 22 2S -0.00633 -0.00861 -0.00003 0.00020 0.00000 23 3PX 0.00022 0.00029 0.00002 0.00001 0.00000 24 3PY 0.00000 -0.00012 0.00001 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.00092 -0.00633 0.00011 0.00011 0.00000 27 2S -0.00633 -0.00861 -0.00003 0.00020 0.00000 28 3PX 0.00022 0.00029 0.00002 0.00001 0.00000 29 3PY 0.00000 -0.00012 0.00001 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00001 0.00000 0.00000 0.00000 32 2S -0.00011 0.00067 0.00000 0.00000 0.00002 33 2PX -0.00031 -0.00246 0.00000 0.00000 0.00003 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ -0.00050 -0.00458 -0.00001 0.00000 0.00017 36 3S -0.00121 0.00178 -0.00004 0.00000 -0.00002 37 3PX -0.00200 -0.00444 0.00000 0.00000 0.00004 38 3PY 0.00000 0.00000 0.00000 -0.00002 0.00000 39 3PZ -0.00164 -0.00304 -0.00005 0.00000 0.00010 40 4XX 0.00002 0.00041 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.00058 0.00000 0.00000 0.00002 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00007 0.00017 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S -0.00171 0.00010 -0.00035 0.00000 -0.00006 47 2S 0.02709 -0.00263 0.00441 0.00000 0.00084 48 2PX 0.08487 0.02965 0.00296 0.00000 0.00109 49 2PY 0.00000 0.00000 0.00000 0.00181 0.00000 50 2PZ 0.01169 0.00516 0.00166 0.00000 0.00105 51 3S 0.03829 -0.01480 0.00280 0.00000 0.00077 52 3PX 0.07324 0.04092 0.00017 0.00000 0.00034 53 3PY 0.00000 0.00000 0.00000 0.00150 0.00000 54 3PZ 0.01179 0.00928 0.00056 0.00000 0.00178 55 4XX 0.00244 0.00198 -0.00002 0.00000 0.00001 56 4YY -0.00140 -0.00180 -0.00008 0.00000 -0.00001 57 4ZZ -0.00032 0.00035 -0.00006 0.00000 0.00001 58 4XY 0.00000 0.00000 0.00000 -0.00012 0.00000 59 4XZ 0.00273 0.00036 0.00010 0.00000 -0.00003 60 4YZ 0.00000 0.00000 0.00000 0.00007 0.00000 21 22 23 24 25 21 5 H 1S 0.20931 22 2S 0.07022 0.06748 23 3PX 0.00000 0.00000 0.00046 24 3PY 0.00000 0.00000 0.00000 0.00079 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 26 6 H 1S -0.00092 -0.00633 0.00000 0.00022 0.00000 27 2S -0.00633 -0.00861 0.00000 0.00017 0.00000 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00022 0.00017 0.00000 0.00003 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00001 0.00000 0.00000 0.00000 32 2S -0.00011 0.00067 0.00000 0.00000 0.00002 33 2PX -0.00008 -0.00062 0.00000 0.00000 0.00001 34 2PY -0.00023 -0.00185 0.00000 0.00000 0.00003 35 2PZ -0.00050 -0.00458 0.00000 -0.00001 0.00017 36 3S -0.00121 0.00178 -0.00001 -0.00003 -0.00002 37 3PX -0.00050 -0.00111 -0.00001 0.00000 0.00001 38 3PY -0.00150 -0.00333 0.00000 0.00000 0.00003 39 3PZ -0.00164 -0.00304 -0.00001 -0.00003 0.00010 40 4XX 0.00000 0.00007 0.00000 0.00000 0.00000 41 4YY 0.00001 0.00029 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.00058 0.00000 0.00000 0.00002 43 4XY 0.00001 0.00003 0.00000 0.00000 0.00000 44 4XZ 0.00002 0.00004 0.00000 0.00000 0.00000 45 4YZ 0.00005 0.00013 0.00000 0.00000 0.00000 46 8 N 1S -0.00171 0.00010 -0.00009 -0.00026 -0.00006 47 2S 0.02709 -0.00263 0.00110 0.00331 0.00084 48 2PX 0.02122 0.00741 0.00022 0.00188 0.00027 49 2PY 0.06366 0.02224 0.00188 0.00079 0.00082 50 2PZ 0.01169 0.00516 0.00042 0.00125 0.00105 51 3S 0.03829 -0.01480 0.00070 0.00210 0.00077 52 3PX 0.01831 0.01023 0.00060 0.00057 0.00009 53 3PY 0.05493 0.03069 0.00057 -0.00007 0.00026 54 3PZ 0.01179 0.00928 0.00014 0.00042 0.00178 55 4XX -0.00135 -0.00097 0.00000 -0.00012 -0.00002 56 4YY 0.00057 0.00092 -0.00009 0.00000 -0.00001 57 4ZZ -0.00032 0.00035 -0.00001 -0.00004 0.00001 58 4XY 0.00182 0.00023 -0.00002 0.00002 0.00002 59 4XZ 0.00068 0.00009 0.00001 0.00006 -0.00001 60 4YZ 0.00204 0.00027 0.00006 0.00003 -0.00002 26 27 28 29 30 26 6 H 1S 0.20931 27 2S 0.07022 0.06748 28 3PX 0.00000 0.00000 0.00046 29 3PY 0.00000 0.00000 0.00000 0.00079 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 31 7 B 1S 0.00000 0.00001 0.00000 0.00000 0.00000 32 2S -0.00011 0.00067 0.00000 0.00000 0.00002 33 2PX -0.00008 -0.00062 0.00000 0.00000 0.00001 34 2PY -0.00023 -0.00185 0.00000 0.00000 0.00003 35 2PZ -0.00050 -0.00458 0.00000 -0.00001 0.00017 36 3S -0.00121 0.00178 -0.00001 -0.00003 -0.00002 37 3PX -0.00050 -0.00111 -0.00001 0.00000 0.00001 38 3PY -0.00150 -0.00333 0.00000 0.00000 0.00003 39 3PZ -0.00164 -0.00304 -0.00001 -0.00003 0.00010 40 4XX 0.00000 0.00007 0.00000 0.00000 0.00000 41 4YY 0.00001 0.00029 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.00058 0.00000 0.00000 0.00002 43 4XY 0.00001 0.00003 0.00000 0.00000 0.00000 44 4XZ 0.00002 0.00004 0.00000 0.00000 0.00000 45 4YZ 0.00005 0.00013 0.00000 0.00000 0.00000 46 8 N 1S -0.00171 0.00010 -0.00009 -0.00026 -0.00006 47 2S 0.02709 -0.00263 0.00110 0.00331 0.00084 48 2PX 0.02122 0.00741 0.00022 0.00188 0.00027 49 2PY 0.06366 0.02224 0.00188 0.00079 0.00082 50 2PZ 0.01169 0.00516 0.00042 0.00125 0.00105 51 3S 0.03829 -0.01480 0.00070 0.00210 0.00077 52 3PX 0.01831 0.01023 0.00060 0.00057 0.00009 53 3PY 0.05493 0.03069 0.00057 -0.00007 0.00026 54 3PZ 0.01179 0.00928 0.00014 0.00042 0.00178 55 4XX -0.00135 -0.00097 0.00000 -0.00012 -0.00002 56 4YY 0.00057 0.00092 -0.00009 0.00000 -0.00001 57 4ZZ -0.00032 0.00035 -0.00001 -0.00004 0.00001 58 4XY 0.00182 0.00023 -0.00002 0.00002 0.00002 59 4XZ 0.00068 0.00009 0.00001 0.00006 -0.00001 60 4YZ 0.00204 0.00027 0.00006 0.00003 -0.00002 31 32 33 34 35 31 7 B 1S 2.04321 32 2S 0.00018 0.18005 33 2PX 0.00000 0.00000 0.28477 34 2PY 0.00000 0.00000 0.00000 0.28477 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.12482 36 3S -0.02516 0.09820 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07333 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07333 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.01533 40 4XX -0.00187 0.00218 0.00000 0.00000 0.00000 41 4YY -0.00187 0.00218 0.00000 0.00000 0.00000 42 4ZZ -0.00149 -0.00393 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 N 1S 0.00000 -0.00005 0.00000 0.00000 -0.00094 47 2S -0.00001 0.00050 0.00000 0.00000 0.01636 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 -0.00022 0.00729 0.00000 0.00000 0.04451 51 3S 0.00025 -0.00444 0.00000 0.00000 0.04502 52 3PX 0.00000 0.00000 0.00134 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00134 0.00000 54 3PZ -0.00273 0.01608 0.00000 0.00000 0.05583 55 4XX 0.00000 -0.00010 0.00000 0.00000 -0.00009 56 4YY 0.00000 -0.00010 0.00000 0.00000 -0.00009 57 4ZZ -0.00005 0.00089 0.00000 0.00000 -0.00162 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00100 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00100 0.00000 36 37 38 39 40 36 3S 0.08853 37 3PX 0.00000 0.04948 38 3PY 0.00000 0.00000 0.04948 39 3PZ 0.00000 0.00000 0.00000 0.00549 40 4XX 0.00291 0.00000 0.00000 0.00000 0.00172 41 4YY 0.00291 0.00000 0.00000 0.00000 -0.00001 42 4ZZ -0.00362 0.00000 0.00000 0.00000 -0.00037 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 N 1S 0.00059 0.00000 0.00000 -0.00015 0.00000 47 2S -0.00895 0.00000 0.00000 0.00188 -0.00015 48 2PX 0.00000 -0.00275 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 -0.00275 0.00000 0.00000 50 2PZ 0.00207 0.00000 0.00000 0.00657 -0.00049 51 3S -0.02821 0.00000 0.00000 0.00979 -0.00170 52 3PX 0.00000 -0.00346 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00346 0.00000 0.00000 54 3PZ 0.00226 0.00000 0.00000 0.00779 -0.00334 55 4XX -0.00003 0.00000 0.00000 0.00006 0.00001 56 4YY -0.00003 0.00000 0.00000 0.00006 0.00000 57 4ZZ 0.00108 0.00000 0.00000 -0.00032 0.00003 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00052 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00052 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00172 42 4ZZ -0.00037 0.00275 43 4XY 0.00000 0.00000 0.00118 44 4XZ 0.00000 0.00000 0.00000 0.00018 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 46 8 N 1S 0.00000 -0.00014 0.00000 0.00000 0.00000 47 2S -0.00015 0.00360 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00061 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00061 50 2PZ -0.00049 0.00744 0.00000 0.00000 0.00000 51 3S -0.00170 0.00847 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00077 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00077 54 3PZ -0.00334 0.00915 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 N 1S 2.05991 47 2S -0.02647 0.39926 48 2PX 0.00000 0.00000 0.50005 49 2PY 0.00000 0.00000 0.00000 0.50005 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.60307 51 3S -0.03326 0.33385 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.13182 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.13182 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.20259 55 4XX -0.00065 -0.00515 0.00000 0.00000 0.00000 56 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 57 4ZZ -0.00064 -0.00615 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 0.48856 52 3PX 0.00000 0.12921 53 3PY 0.00000 0.00000 0.12921 54 3PZ 0.00000 0.00000 0.00000 0.25352 55 4XX -0.00518 0.00000 0.00000 0.00000 0.00067 56 4YY -0.00518 0.00000 0.00000 0.00000 -0.00002 57 4ZZ -0.00764 0.00000 0.00000 0.00000 0.00009 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 0.00067 57 4ZZ 0.00009 0.00051 58 4XY 0.00000 0.00000 0.00049 59 4XZ 0.00000 0.00000 0.00000 0.00126 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00126 Gross orbital populations: 1 1 1 H 1S 0.52246 2 2S 0.58889 3 3PX 0.00363 4 3PY 0.00107 5 3PZ 0.00090 6 2 H 1S 0.52246 7 2S 0.58889 8 3PX 0.00171 9 3PY 0.00299 10 3PZ 0.00090 11 3 H 1S 0.52246 12 2S 0.58889 13 3PX 0.00171 14 3PY 0.00299 15 3PZ 0.00090 16 4 H 1S 0.50803 17 2S 0.16572 18 3PX 0.01324 19 3PY 0.00416 20 3PZ 0.00657 21 5 H 1S 0.50803 22 2S 0.16572 23 3PX 0.00643 24 3PY 0.01097 25 3PZ 0.00657 26 6 H 1S 0.50803 27 2S 0.16572 28 3PX 0.00643 29 3PY 0.01097 30 3PZ 0.00657 31 7 B 1S 1.99158 32 2S 0.51485 33 2PX 0.60232 34 2PY 0.60232 35 2PZ 0.31530 36 3S 0.33512 37 3PX 0.25532 38 3PY 0.25532 39 3PZ 0.04272 40 4XX 0.01262 41 4YY 0.01262 42 4ZZ 0.00904 43 4XY 0.00958 44 4XZ 0.00280 45 4YZ 0.00280 46 8 N 1S 1.99170 47 2S 0.78804 48 2PX 0.80878 49 2PY 0.80878 50 2PZ 0.92303 51 3S 0.84750 52 3PX 0.43257 53 3PY 0.43257 54 3PZ 0.57288 55 4XX -0.01099 56 4YY -0.01099 57 4ZZ -0.01309 58 4XY 0.00459 59 4XZ 0.00812 60 4YZ 0.00812 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766724 -0.020038 -0.020038 0.003400 -0.001439 -0.001439 2 H -0.020038 0.766724 -0.020038 -0.001439 -0.001439 0.003400 3 H -0.020038 -0.020038 0.766724 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418968 -0.021357 -0.021357 5 H -0.001439 -0.001439 0.003400 -0.021357 0.418968 -0.021357 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021357 0.418968 7 B 0.417341 0.417341 0.417341 -0.017535 -0.017535 -0.017535 8 N -0.027545 -0.027545 -0.027545 0.338483 0.338483 0.338483 7 8 1 H 0.417341 -0.027545 2 H 0.417341 -0.027545 3 H 0.417341 -0.027545 4 H -0.017535 0.338483 5 H -0.017535 0.338483 6 H -0.017535 0.338483 7 B 3.582066 0.182852 8 N 0.182852 6.475932 Mulliken charges: 1 1 H -0.116965 2 H -0.116965 3 H -0.116965 4 H 0.302275 5 H 0.302275 6 H 0.302275 7 B 0.035666 8 N -0.591598 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315228 8 N 0.315228 APT charges: 1 1 H -0.235396 2 H -0.235398 3 H -0.235398 4 H 0.180581 5 H 0.180585 6 H 0.180585 7 B 0.527761 8 N -0.363324 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178431 8 N 0.178428 Electronic spatial extent (au): = 117.9534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5652 Tot= 5.5652 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5751 ZZ= -16.1083 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1778 YY= 0.1778 ZZ= -0.3555 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5919 YYY= 0.0000 ZZZ= 18.3936 XYY= -1.5919 XXY= 0.0000 XXZ= 8.1088 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1088 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2963 YYYY= -34.2963 ZZZZ= -106.7231 XXXY= 0.0000 XXXZ= 0.7843 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4321 XXZZ= -23.5234 YYZZ= -23.5234 XXYZ= 0.0000 YYXZ= -0.7843 ZZXY= 0.0000 N-N= 4.043495840902D+01 E-N=-2.729564775993D+02 KE= 8.236637377749D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413432 21.956809 2 O -6.674653 10.799454 3 O -0.947389 1.854138 4 O -0.547840 1.347935 5 O -0.547840 1.347936 6 O -0.503767 1.216545 7 O -0.346819 1.213961 8 O -0.266989 0.723204 9 O -0.266988 0.723205 10 V 0.028115 1.063507 11 V 0.105801 1.056161 12 V 0.105801 1.056159 13 V 0.185680 1.078851 14 V 0.220633 0.666555 15 V 0.220636 0.666555 16 V 0.249557 1.207392 17 V 0.455005 1.389706 18 V 0.455005 1.389705 19 V 0.478556 1.641492 20 V 0.652937 1.724208 21 V 0.652940 1.724201 22 V 0.668619 2.061001 23 V 0.788714 2.228198 24 V 0.801331 2.818011 25 V 0.801331 2.818006 26 V 0.887375 2.302762 27 V 0.956545 2.076312 28 V 0.956545 2.076311 29 V 0.999420 2.325138 30 V 1.184978 2.115827 31 V 1.184979 2.115826 32 V 1.441471 2.589152 33 V 1.549010 2.505686 34 V 1.549011 2.505686 35 V 1.660681 2.851509 36 V 1.760704 2.729965 37 V 1.760704 2.729966 38 V 2.005148 2.906539 39 V 2.086578 2.772312 40 V 2.180912 3.442011 41 V 2.180914 3.442010 42 V 2.270284 3.109385 43 V 2.270286 3.109384 44 V 2.294351 3.614714 45 V 2.443094 3.301694 46 V 2.443095 3.301694 47 V 2.447994 3.174364 48 V 2.691520 3.490051 49 V 2.691520 3.490052 50 V 2.724455 3.721881 51 V 2.906414 3.974052 52 V 2.906414 3.974052 53 V 3.040187 4.391620 54 V 3.163381 5.630156 55 V 3.218763 4.592794 56 V 3.218764 4.592793 57 V 3.401665 5.212702 58 V 3.401667 5.212702 59 V 3.637075 7.738853 60 V 4.113344 9.217326 Total kinetic energy from orbitals= 8.236637377749D+01 Exact polarizability: 24.110 0.000 24.110 0.000 0.000 22.954 Approx polarizability: 31.244 0.000 31.244 0.000 0.000 26.342 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: NH3BH3 Frequency Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.05827 0.04387 2 H 1 S Ryd( 2S) 0.00014 0.80212 3 H 1 px Ryd( 2p) 0.00029 2.90374 4 H 1 py Ryd( 2p) 0.00001 2.33161 5 H 1 pz Ryd( 2p) 0.00008 2.33620 6 H 2 S Val( 1S) 1.05827 0.04387 7 H 2 S Ryd( 2S) 0.00014 0.80212 8 H 2 px Ryd( 2p) 0.00008 2.47464 9 H 2 py Ryd( 2p) 0.00022 2.76071 10 H 2 pz Ryd( 2p) 0.00008 2.33620 11 H 3 S Val( 1S) 1.05827 0.04387 12 H 3 S Ryd( 2S) 0.00014 0.80212 13 H 3 px Ryd( 2p) 0.00008 2.47464 14 H 3 py Ryd( 2p) 0.00022 2.76071 15 H 3 pz Ryd( 2p) 0.00008 2.33620 16 H 4 S Val( 1S) 0.56150 0.09976 17 H 4 S Ryd( 2S) 0.00110 0.55199 18 H 4 px Ryd( 2p) 0.00056 2.91464 19 H 4 py Ryd( 2p) 0.00022 2.29792 20 H 4 pz Ryd( 2p) 0.00031 2.37498 21 H 5 S Val( 1S) 0.56150 0.09976 22 H 5 S Ryd( 2S) 0.00110 0.55198 23 H 5 px Ryd( 2p) 0.00031 2.45210 24 H 5 py Ryd( 2p) 0.00048 2.76046 25 H 5 pz Ryd( 2p) 0.00031 2.37498 26 H 6 S Val( 1S) 0.56150 0.09976 27 H 6 S Ryd( 2S) 0.00110 0.55198 28 H 6 px Ryd( 2p) 0.00031 2.45210 29 H 6 py Ryd( 2p) 0.00048 2.76046 30 H 6 pz Ryd( 2p) 0.00031 2.37498 31 B 7 S Cor( 1S) 1.99948 -6.58902 32 B 7 S Val( 2S) 0.85099 0.04279 33 B 7 S Ryd( 3S) 0.00019 0.80500 34 B 7 S Ryd( 4S) 0.00001 3.57321 35 B 7 px Val( 2p) 0.95392 0.11550 36 B 7 px Ryd( 3p) 0.00097 0.44953 37 B 7 py Val( 2p) 0.95392 0.11550 38 B 7 py Ryd( 3p) 0.00097 0.44953 39 B 7 pz Val( 2p) 0.40526 0.09575 40 B 7 pz Ryd( 3p) 0.00133 0.48330 41 B 7 dxy Ryd( 3d) 0.00093 1.98433 42 B 7 dxz Ryd( 3d) 0.00008 1.70340 43 B 7 dyz Ryd( 3d) 0.00008 1.70340 44 B 7 dx2y2 Ryd( 3d) 0.00093 1.98433 45 B 7 dz2 Ryd( 3d) 0.00143 1.93877 46 N 8 S Cor( 1S) 1.99973 -14.26088 47 N 8 S Val( 2S) 1.43848 -0.67187 48 N 8 S Ryd( 3S) 0.00104 1.39021 49 N 8 S Ryd( 4S) 0.00000 3.83675 50 N 8 px Val( 2p) 1.44430 -0.27996 51 N 8 px Ryd( 3p) 0.00046 0.76247 52 N 8 py Val( 2p) 1.44430 -0.27996 53 N 8 py Ryd( 3p) 0.00046 0.76248 54 N 8 pz Val( 2p) 1.62711 -0.30118 55 N 8 pz Ryd( 3p) 0.00337 0.79995 56 N 8 dxy Ryd( 3d) 0.00029 2.38733 57 N 8 dxz Ryd( 3d) 0.00111 2.16249 58 N 8 dyz Ryd( 3d) 0.00111 2.16249 59 N 8 dx2y2 Ryd( 3d) 0.00029 2.38733 60 N 8 dz2 Ryd( 3d) 0.00004 2.30072 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05878 0.00000 1.05827 0.00052 1.05878 H 2 -0.05878 0.00000 1.05827 0.00052 1.05878 H 3 -0.05878 0.00000 1.05827 0.00052 1.05878 H 4 0.43631 0.00000 0.56150 0.00219 0.56369 H 5 0.43631 0.00000 0.56150 0.00219 0.56369 H 6 0.43631 0.00000 0.56150 0.00219 0.56369 B 7 -0.17049 1.99948 3.16409 0.00692 5.17049 N 8 -0.96209 1.99973 5.95417 0.00819 7.96209 ======================================================================= * Total * 0.00000 3.99921 13.97756 0.02323 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97756 ( 99.8397% of 14) Natural Minimal Basis 17.97677 ( 99.8709% of 18) Natural Rydberg Basis 0.02323 ( 0.1291% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.06) H 2 1S( 1.06) H 3 1S( 1.06) H 4 1S( 0.56) H 5 1S( 0.56) H 6 1S( 0.56) B 7 [core]2S( 0.85)2p( 2.31) N 8 [core]2S( 1.44)2p( 4.52) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.95499 0.04501 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95578 ( 99.684% of 14) ================== ============================ Total Lewis 17.95499 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03580 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04501 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99085) BD ( 1) H 1 - B 7 ( 53.13%) 0.7289* H 1 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0162 0.0000 0.0080 ( 46.87%) 0.6846* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.8161 0.0070 0.0000 0.0000 -0.2260 -0.0155 0.0000 0.0040 0.0000 0.0253 -0.0157 2. (1.99085) BD ( 1) H 2 - B 7 ( 53.13%) 0.7289* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0081 -0.0140 0.0080 ( 46.87%) 0.6846* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.4080 -0.0035 0.7067 -0.0060 -0.2260 -0.0155 0.0219 -0.0020 -0.0035 -0.0127 -0.0157 3. (1.99085) BD ( 1) H 3 - B 7 ( 53.13%) 0.7289* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0081 0.0140 0.0080 ( 46.87%) 0.6846* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.4080 -0.0035 -0.7067 0.0060 -0.2260 -0.0155 -0.0219 -0.0020 0.0035 -0.0127 -0.0157 4. (1.99648) BD ( 1) H 4 - N 8 ( 27.86%) 0.5278* H 4 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0312 0.0000 -0.0049 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.8160 0.0146 0.0000 0.0000 0.3435 0.0045 0.0000 0.0199 0.0000 0.0114 -0.0021 5. (1.99648) BD ( 1) H 5 - N 8 ( 27.86%) 0.5278* H 5 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0156 -0.0270 -0.0049 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.4080 -0.0073 0.7067 0.0126 0.3435 0.0045 -0.0098 -0.0099 0.0172 -0.0057 -0.0021 6. (1.99648) BD ( 1) H 6 - N 8 ( 27.86%) 0.5278* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0156 0.0270 -0.0049 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.4080 -0.0073 -0.7067 -0.0126 0.3435 0.0045 0.0098 -0.0099 -0.0172 -0.0057 -0.0021 7. (1.99381) BD ( 1) B 7 - N 8 ( 18.11%) 0.4256* B 7 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) -0.0001 -0.3930 0.0205 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.9175 -0.0261 0.0000 0.0000 0.0000 0.0000 -0.0507 ( 81.89%) 0.9049* N 8 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) -0.0001 -0.5943 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8029 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0024 8. (1.99947) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99973) CR ( 1) N 8 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 10. (0.00014) RY*( 1) H 1 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0343 0.0000 0.1384 11. (0.00001) RY*( 2) H 1 s( 0.14%)p99.99( 99.86%) 12. (0.00001) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 13. (0.00001) RY*( 4) H 1 s( 1.92%)p50.96( 98.08%) 14. (0.00014) RY*( 1) H 2 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0172 0.0297 0.1384 15. (0.00001) RY*( 2) H 2 s( 0.04%)p99.99( 99.96%) 16. (0.00001) RY*( 3) H 2 s( 0.11%)p99.99( 99.89%) 17. (0.00001) RY*( 4) H 2 s( 1.92%)p50.96( 98.08%) 18. (0.00014) RY*( 1) H 3 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0172 -0.0297 0.1384 19. (0.00001) RY*( 2) H 3 s( 0.04%)p99.99( 99.96%) 20. (0.00001) RY*( 3) H 3 s( 0.11%)p99.99( 99.89%) 21. (0.00001) RY*( 4) H 3 s( 1.92%)p50.96( 98.08%) 22. (0.00119) RY*( 1) H 4 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.0415 0.0000 0.2941 23. (0.00022) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 24. (0.00021) RY*( 3) H 4 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.1385 0.0000 -0.9448 25. (0.00001) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 26. (0.00119) RY*( 1) H 5 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0207 -0.0359 0.2941 27. (0.00022) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.8660 0.5000 0.0000 28. (0.00021) RY*( 3) H 5 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 -0.0692 0.1199 -0.9448 29. (0.00001) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 30. (0.00119) RY*( 1) H 6 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0207 0.0359 0.2941 31. (0.00022) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.8660 -0.5000 0.0000 32. (0.00021) RY*( 3) H 6 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 -0.0692 -0.1199 -0.9448 33. (0.00001) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 34. (0.00100) RY*( 1) B 7 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 0.0000 0.0000 0.0000 0.0000 0.2436 0.0000 0.1269 0.0000 35. (0.00100) RY*( 2) B 7 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 0.0000 -0.1269 0.0000 0.2436 0.0000 0.0000 36. (0.00067) RY*( 3) B 7 s( 1.84%)p50.81( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0567 0.1224 0.0000 0.0000 0.0000 0.0000 -0.0470 0.9660 0.0000 0.0000 0.0000 0.0000 0.2149 37. (0.00002) RY*( 4) B 7 s( 98.99%)p 0.00( 0.14%)d 0.01( 0.87%) 38. (0.00000) RY*( 5) B 7 s( 98.41%)p 0.02( 1.59%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) B 7 s( 0.00%)p 1.00( 1.81%)d54.30( 98.19%) 40. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 6.04%)d15.57( 93.96%) 41. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 5.84%)d16.13( 94.16%) 42. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 1.61%)d61.16( 98.39%) 43. (0.00000) RY*(10) B 7 s( 0.75%)p 6.79( 5.07%)d99.99( 94.18%) 44. (0.00048) RY*( 1) N 8 s( 59.91%)p 0.63( 37.73%)d 0.04( 2.36%) 0.0000 -0.0191 0.7731 -0.0316 0.0000 0.0000 0.0000 0.0000 0.0350 0.6133 0.0000 0.0000 0.0000 0.0000 -0.1535 45. (0.00032) RY*( 2) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0560 0.0000 0.0000 0.0000 0.0000 0.0000 0.9734 0.0000 0.2205 0.0000 46. (0.00032) RY*( 3) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0560 0.0000 0.0000 -0.2205 0.0000 0.9734 0.0000 0.0000 47. (0.00003) RY*( 4) N 8 s( 38.63%)p 1.59( 61.31%)d 0.00( 0.06%) 48. (0.00000) RY*( 5) N 8 s( 99.68%)p 0.00( 0.32%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) N 8 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 50. (0.00000) RY*( 7) N 8 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 51. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 52. (0.00000) RY*( 9) N 8 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 53. (0.00000) RY*(10) N 8 s( 1.85%)p 0.31( 0.57%)d52.73( 97.58%) 54. (0.00206) BD*( 1) H 1 - B 7 ( 46.87%) 0.6846* H 1 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0162 0.0000 -0.0080 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.8161 -0.0070 0.0000 0.0000 0.2260 0.0155 0.0000 -0.0040 0.0000 -0.0253 0.0157 55. (0.00206) BD*( 1) H 2 - B 7 ( 46.87%) 0.6846* H 2 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0081 0.0140 -0.0080 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.4080 0.0035 -0.7067 0.0060 0.2260 0.0155 -0.0219 0.0020 0.0035 0.0127 0.0157 56. (0.00206) BD*( 1) H 3 - B 7 ( 46.87%) 0.6846* H 3 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0081 -0.0140 -0.0080 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.4080 0.0035 0.7067 -0.0060 0.2260 0.0155 0.0219 0.0020 -0.0035 0.0127 0.0157 57. (0.00812) BD*( 1) H 4 - N 8 ( 72.14%) 0.8494* H 4 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0312 0.0000 -0.0049 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.8160 0.0146 0.0000 0.0000 0.3435 0.0045 0.0000 0.0199 0.0000 0.0114 -0.0021 58. (0.00812) BD*( 1) H 5 - N 8 ( 72.14%) 0.8494* H 5 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0156 -0.0270 -0.0049 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.4080 -0.0073 0.7067 0.0126 0.3435 0.0045 -0.0098 -0.0099 0.0172 -0.0057 -0.0021 59. (0.00812) BD*( 1) H 6 - N 8 ( 72.14%) 0.8494* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0156 0.0270 -0.0049 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.4080 -0.0073 -0.7067 -0.0126 0.3435 0.0045 0.0098 -0.0099 -0.0172 -0.0057 -0.0021 60. (0.00526) BD*( 1) B 7 - N 8 ( 81.89%) 0.9049* B 7 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) -0.0001 -0.3930 0.0205 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.9175 -0.0261 0.0000 0.0000 0.0000 0.0000 -0.0507 ( 18.11%) -0.4256* N 8 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) -0.0001 -0.5943 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8029 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0024 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 - B 7 75.4 0.0 -- -- -- 106.6 180.0 2.0 2. BD ( 1) H 2 - B 7 75.4 240.0 -- -- -- 106.6 60.0 2.0 3. BD ( 1) H 3 - B 7 75.4 120.0 -- -- -- 106.6 300.0 2.0 4. BD ( 1) H 4 - N 8 111.0 180.0 -- -- -- 67.3 0.0 1.7 5. BD ( 1) H 5 - N 8 111.0 300.0 -- -- -- 67.3 120.0 1.7 6. BD ( 1) H 6 - N 8 111.0 60.0 -- -- -- 67.3 240.0 1.7 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 - B 7 / 57. BD*( 1) H 4 - N 8 2.15 0.76 0.036 1. BD ( 1) H 1 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 2. BD ( 1) H 2 - B 7 / 59. BD*( 1) H 6 - N 8 2.15 0.76 0.036 2. BD ( 1) H 2 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 3. BD ( 1) H 3 - B 7 / 58. BD*( 1) H 5 - N 8 2.15 0.76 0.036 3. BD ( 1) H 3 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 4. BD ( 1) H 4 - N 8 / 34. RY*( 1) B 7 0.52 1.22 0.023 4. BD ( 1) H 4 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 5. BD ( 1) H 5 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 6. BD ( 1) H 6 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 7. BD ( 1) B 7 - N 8 / 22. RY*( 1) H 4 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 26. RY*( 1) H 5 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 30. RY*( 1) H 6 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 57. BD*( 1) H 4 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 58. BD*( 1) H 5 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 59. BD*( 1) H 6 - N 8 1.47 1.02 0.035 8. CR ( 1) B 7 / 60. BD*( 1) B 7 - N 8 1.02 6.86 0.075 9. CR ( 1) N 8 / 36. RY*( 3) B 7 0.92 14.87 0.104 9. CR ( 1) N 8 / 60. BD*( 1) B 7 - N 8 0.51 14.53 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - B 7 1.99085 -0.33981 57(v),60(g) 2. BD ( 1) H 2 - B 7 1.99085 -0.33981 59(v),60(g) 3. BD ( 1) H 3 - B 7 1.99085 -0.33981 58(v),60(g) 4. BD ( 1) H 4 - N 8 1.99648 -0.67477 60(g),34(v) 5. BD ( 1) H 5 - N 8 1.99648 -0.67477 60(g) 6. BD ( 1) H 6 - N 8 1.99648 -0.67477 60(g) 7. BD ( 1) B 7 - N 8 1.99381 -0.59796 57(g),58(g),59(g),22(v) 26(v),30(v) 8. CR ( 1) B 7 1.99947 -6.58909 60(g) 9. CR ( 1) N 8 1.99973 -14.26075 36(v),60(g) 10. RY*( 1) H 1 0.00014 0.83238 11. RY*( 2) H 1 0.00001 2.90612 12. RY*( 3) H 1 0.00001 2.33161 13. RY*( 4) H 1 0.00001 2.30138 14. RY*( 1) H 2 0.00014 0.83237 15. RY*( 2) H 2 0.00001 2.47508 16. RY*( 3) H 2 0.00001 2.76265 17. RY*( 4) H 2 0.00001 2.30138 18. RY*( 1) H 3 0.00014 0.83237 19. RY*( 2) H 3 0.00001 2.47508 20. RY*( 3) H 3 0.00001 2.76265 21. RY*( 4) H 3 0.00001 2.30138 22. RY*( 1) H 4 0.00119 0.72000 23. RY*( 2) H 4 0.00022 2.29792 24. RY*( 3) H 4 0.00021 2.15136 25. RY*( 4) H 4 0.00001 2.96011 26. RY*( 1) H 5 0.00119 0.71999 27. RY*( 2) H 5 0.00022 2.29792 28. RY*( 3) H 5 0.00021 2.15136 29. RY*( 4) H 5 0.00001 2.96011 30. RY*( 1) H 6 0.00119 0.71999 31. RY*( 2) H 6 0.00022 2.29792 32. RY*( 3) H 6 0.00021 2.15136 33. RY*( 4) H 6 0.00001 2.96011 34. RY*( 1) B 7 0.00100 0.54824 35. RY*( 2) B 7 0.00100 0.54823 36. RY*( 3) B 7 0.00067 0.60728 37. RY*( 4) B 7 0.00002 0.82441 38. RY*( 5) B 7 0.00000 3.51455 39. RY*( 6) B 7 0.00000 1.95199 40. RY*( 7) B 7 0.00000 1.63810 41. RY*( 8) B 7 0.00000 1.63079 42. RY*( 9) B 7 0.00000 1.94468 43. RY*( 10) B 7 0.00000 1.83579 44. RY*( 1) N 8 0.00048 1.25773 45. RY*( 2) N 8 0.00032 2.28891 46. RY*( 3) N 8 0.00032 2.28891 47. RY*( 4) N 8 0.00003 0.95480 48. RY*( 5) N 8 0.00000 3.82322 49. RY*( 6) N 8 0.00000 2.25286 50. RY*( 7) N 8 0.00000 0.76437 51. RY*( 8) N 8 0.00000 0.76437 52. RY*( 9) N 8 0.00000 2.25286 53. RY*( 10) N 8 0.00000 2.29890 54. BD*( 1) H 1 - B 7 0.00206 0.48687 55. BD*( 1) H 2 - B 7 0.00206 0.48687 56. BD*( 1) H 3 - B 7 0.00206 0.48687 57. BD*( 1) H 4 - N 8 0.00812 0.41799 58. BD*( 1) H 5 - N 8 0.00812 0.41799 59. BD*( 1) H 6 - N 8 0.00812 0.41799 60. BD*( 1) B 7 - N 8 0.00526 0.26754 ------------------------------- Total Lewis 17.95499 ( 99.7499%) Valence non-Lewis 0.03580 ( 0.1989%) Rydberg non-Lewis 0.00921 ( 0.0512%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0571 -0.0499 -0.0074 21.7150 21.7251 40.6257 Low frequencies --- 266.0444 632.3706 640.1455 Diagonal vibrational polarizability: 2.5455001 2.5455126 5.0198126 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A E Frequencies -- 266.0280 632.3706 640.1452 Red. masses -- 1.0078 4.9952 1.0452 Frc consts -- 0.0420 1.1769 0.2523 IR Inten -- 0.0000 13.9873 3.5362 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.36 0.00 0.03 0.00 0.29 0.00 -0.15 0.00 2 1 -0.32 0.18 0.00 -0.02 -0.03 0.29 0.02 -0.12 -0.40 3 1 0.32 0.18 0.00 -0.02 0.03 0.29 -0.02 -0.12 0.40 4 1 0.00 -0.45 0.00 0.00 0.00 -0.36 0.00 -0.21 0.00 5 1 0.39 0.22 0.00 0.00 0.00 -0.36 -0.02 -0.18 0.51 6 1 -0.39 0.22 0.00 0.00 0.00 -0.36 0.02 -0.18 -0.51 7 5 0.00 0.00 0.00 0.00 0.00 0.48 0.00 0.03 0.00 8 7 0.00 0.00 0.00 0.00 0.00 -0.36 0.00 0.05 0.00 4 5 6 E E E Frequencies -- 640.1468 1069.4818 1069.4821 Red. masses -- 1.0452 1.3346 1.3346 Frc consts -- 0.2523 0.8994 0.8994 IR Inten -- 3.5386 40.5383 40.5356 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.00 0.46 0.00 -0.17 0.00 -0.04 0.00 0.63 2 1 -0.14 0.02 -0.23 0.06 -0.07 -0.54 -0.14 0.06 -0.32 3 1 -0.14 -0.02 -0.23 -0.06 -0.07 0.55 -0.14 -0.06 -0.31 4 1 -0.17 0.00 0.59 0.00 0.13 0.00 0.07 0.00 -0.45 5 1 -0.20 -0.02 -0.29 0.03 0.08 -0.39 0.11 0.03 0.22 6 1 -0.20 0.02 -0.29 -0.03 0.08 0.39 0.11 -0.03 0.22 7 5 0.03 0.00 0.00 0.00 0.14 0.00 0.14 0.00 0.00 8 7 0.05 0.00 0.00 0.00 -0.11 0.00 -0.11 0.00 0.00 7 8 9 A E E Frequencies -- 1196.7323 1203.6017 1203.6021 Red. masses -- 1.1453 1.0609 1.0609 Frc consts -- 0.9664 0.9055 0.9055 IR Inten -- 108.9904 3.4947 3.4956 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.00 0.55 0.00 0.75 0.00 -0.13 0.00 0.28 2 1 0.09 0.15 0.55 -0.38 0.09 -0.24 0.53 -0.38 -0.14 3 1 0.09 -0.15 0.55 0.38 0.09 0.24 0.53 0.38 -0.14 4 1 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.02 5 1 0.00 0.00 -0.02 -0.01 0.00 -0.02 -0.01 -0.01 0.01 6 1 0.00 0.00 -0.02 0.01 0.00 0.02 -0.01 0.01 0.01 7 5 0.00 0.00 -0.11 0.00 -0.07 0.00 -0.07 0.00 0.00 8 7 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 10 11 12 A E E Frequencies -- 1330.1306 1676.6324 1676.6325 Red. masses -- 1.1793 1.0555 1.0555 Frc consts -- 1.2293 1.7482 1.7482 IR Inten -- 113.6242 27.5380 27.5379 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 2 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 0.01 3 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.01 0.01 4 1 -0.21 0.00 0.53 0.00 0.75 0.00 -0.15 0.00 0.29 5 1 0.11 -0.18 0.53 0.39 0.08 0.25 0.52 0.39 -0.14 6 1 0.11 0.18 0.53 -0.39 0.08 -0.25 0.52 -0.39 -0.14 7 5 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 8 7 0.00 0.00 -0.11 0.00 -0.06 0.00 -0.06 0.00 0.00 13 14 15 A E E Frequencies -- 2470.3887 2530.4066 2530.4071 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6742 4.2162 4.2162 IR Inten -- 67.2650 231.3389 231.3095 Atom AN X Y Z X Y Z X Y Z 1 1 0.56 0.00 0.15 0.00 -0.01 0.00 0.78 0.00 0.22 2 1 -0.28 -0.48 0.15 0.35 0.58 -0.19 0.18 0.35 -0.11 3 1 -0.28 0.48 0.15 -0.35 0.58 0.19 0.18 -0.35 -0.11 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 5 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 7 5 0.00 0.00 -0.04 0.00 -0.10 0.00 -0.10 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A E E Frequencies -- 3462.5060 3579.3816 3579.3821 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2545 8.2437 8.2437 IR Inten -- 2.5088 27.9238 27.9239 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 1 0.55 0.00 0.18 0.76 0.00 0.28 0.00 -0.02 0.00 5 1 -0.27 0.47 0.18 0.18 -0.34 -0.14 -0.34 0.57 0.25 6 1 -0.27 -0.47 0.18 0.18 0.34 -0.14 0.34 0.57 -0.25 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 -0.04 -0.08 0.00 0.00 0.00 -0.08 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 5 and mass 11.00931 Atom 8 has atomic number 7 and mass 14.00307 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56487 103.13223 103.13223 X 0.00000 -0.22186 0.97508 Y 0.00000 0.97508 0.22186 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52592 0.83983 0.83983 Rotational constants (GHZ): 73.46838 17.49929 17.49929 Zero-point vibrational energy 183970.5 (Joules/Mol) 43.96999 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.75 909.84 921.03 921.03 1538.74 (Kelvin) 1538.74 1721.83 1731.71 1731.71 1913.76 2412.30 2412.30 3554.33 3640.69 3640.69 4981.77 5149.93 5149.93 Zero-point correction= 0.070071 (Hartree/Particle) Thermal correction to Energy= 0.073910 Thermal correction to Enthalpy= 0.074854 Thermal correction to Gibbs Free Energy= 0.047612 Sum of electronic and zero-point Energies= -83.154620 Sum of electronic and thermal Energies= -83.150780 Sum of electronic and thermal Enthalpies= -83.149836 Sum of electronic and thermal Free Energies= -83.177079 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.379 12.002 57.336 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.013 Vibrational 44.602 6.040 3.090 Vibration 1 0.672 1.735 1.622 Q Log10(Q) Ln(Q) Total Bot 0.125936D-21 -21.899851 -50.426270 Total V=0 0.213964D+11 10.330340 23.786487 Vib (Bot) 0.959686D-32 -32.017871 -73.723873 Vib (Bot) 1 0.727933D+00 -0.137909 -0.317547 Vib (V=0) 0.163050D+01 0.212320 0.488884 Vib (V=0) 1 0.138311D+01 0.140857 0.324336 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192875D+04 3.285277 7.564629 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001347 0.000113549 0.000045807 2 1 0.000097312 -0.000057924 0.000045762 3 1 -0.000098659 -0.000055591 0.000045762 4 1 -0.000000359 -0.000104186 -0.000058701 5 1 0.000090201 0.000051724 -0.000058504 6 1 -0.000089843 0.000052346 -0.000058504 7 5 0.000000000 0.000000049 -0.000045658 8 7 0.000000000 0.000000032 0.000084036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113549 RMS 0.000063491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00270 0.01764 0.01764 0.04248 0.05834 Eigenvalues --- 0.05834 0.08909 0.08909 0.12363 0.14028 Eigenvalues --- 0.14028 0.19822 0.30436 0.50811 0.50811 Eigenvalues --- 0.61183 0.94698 0.94698 Angle between quadratic step and forces= 49.53 degrees. ClnCor: largest displacement from symmetrization is 4.55D-06 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 8. TrRot= 0.000000 0.000000 0.000004 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 0.00013 0.00013 0.00013 Y1 -2.21284 0.00011 0.00000 0.00046 0.00046 -2.21237 Z1 -2.34658 0.00005 0.00000 0.00058 0.00058 -2.34599 X2 -1.91637 0.00010 0.00000 0.00034 0.00034 -1.91604 Y2 1.10642 -0.00006 0.00000 -0.00035 -0.00035 1.10607 Z2 -2.34658 0.00005 0.00000 0.00058 0.00058 -2.34599 X3 1.91637 -0.00010 0.00000 -0.00047 -0.00047 1.91591 Y3 1.10642 -0.00006 0.00000 -0.00012 -0.00012 1.10630 Z3 -2.34658 0.00005 0.00000 0.00058 0.00058 -2.34599 X4 0.00000 0.00000 0.00000 0.00016 0.00016 0.00016 Y4 1.79668 -0.00010 0.00000 -0.00014 -0.00014 1.79654 Z4 2.07264 -0.00006 0.00000 -0.00062 -0.00062 2.07202 X5 -1.55597 0.00009 0.00000 0.00004 0.00004 -1.55593 Y5 -0.89834 0.00005 0.00000 0.00021 0.00021 -0.89813 Z5 2.07264 -0.00006 0.00000 -0.00062 -0.00062 2.07202 X6 1.55597 -0.00009 0.00000 -0.00021 -0.00021 1.55577 Y6 -0.89834 0.00005 0.00000 -0.00007 -0.00007 -0.89841 Z6 2.07264 -0.00006 0.00000 -0.00062 -0.00062 2.07202 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 -1.77029 -0.00005 0.00000 0.00031 0.00032 -1.76997 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 1.38189 0.00008 0.00000 -0.00022 -0.00022 1.38168 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.000617 0.001800 YES RMS Displacement 0.000362 0.001200 YES Predicted change in Energy=-1.787952D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-232A-032|Freq|RB3LYP|6-31G(d,p)|B1H6N1|GC51 7|15-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectiv ity||NH3BH3 Frequency||0,1|H,0.,-1.170983,-1.241755|H,-1.0141011216,0. 5854916667,-1.241755|H,1.0141011216,0.5854916667,-1.241755|H,0.,0.9507 63,1.096792|H,-0.8233848148,-0.4753813333,1.096792|H,0.8233848148,-0.4 753813333,1.096792|B,0.,0.0000001111,-0.936797|N,0.,0.0000001111,0.731 267||Version=EM64W-G09RevD.01|State=1-A|HF=-83.2246903|RMSD=5.597e-009 |RMSF=6.349e-005|ZeroPoint=0.0700706|Thermal=0.0739099|Dipole=0.,0.,2. 1895041|DipoleDeriv=-0.1045685,-0.0000049,-0.0000103,0.0000064,-0.4051 322,-0.0880622,-0.0000094,0.0138259,-0.1964876,-0.3300118,0.1301334,-0 .0762362,0.1301567,-0.1797097,0.0440274,0.011991,-0.006912,-0.1964729, -0.3300104,-0.1301454,0.0762465,-0.1301462,-0.179711,0.0440096,-0.0119 816,-0.0069283,-0.1964729,0.2038045,-0.0000011,0.0000012,0.0000001,0.1 719098,-0.0372309,-0.0000056,-0.0605627,0.1660292,0.179883,-0.0138098, 0.0322406,-0.0138086,0.1958317,0.0186147,0.0524418,0.0302715,0.1660412 ,0.1798838,0.0138091,-0.0322417,0.0138103,0.1958309,0.0186127,-0.05243 62,0.0302812,0.1660412,0.399675,0.0000154,0.,-0.0000154,0.3996287,0.00 00476,0.,0.0000686,0.7839792,-0.1986131,0.0000034,0.,-0.0000034,-0.198 6484,0.0000063,0.,-0.0000199,-0.6927108|Polar=24.110478,0.,24.1097251, 0.,0.0004306,22.9538231|PG=C03 [C3(B1N1),X(H6)]|NImag=0||0.03140434,0. 00000701,0.20892945,0.00001321,0.04801708,0.05021943,0.00204509,0.0009 1768,0.00052875,0.16454223,0.01632607,-0.00791134,0.00553191,-0.076874 16,0.07579154,0.00504882,-0.00230439,0.00436692,0.04157745,-0.02401997 ,0.05021931,0.00204453,-0.00091801,-0.00052875,-0.01288906,-0.00770387 ,0.00452640,0.16455438,-0.01632639,-0.00791078,0.00552460,0.00770452,0 .00702277,-0.00322386,0.07686715,0.07577939,-0.00505515,-0.00230804,0. 00436692,-0.00452007,-0.00322021,0.00436695,-0.04159066,-0.02399710,0. 05021931,0.00081802,0.00000004,-0.00000008,-0.00061884,0.00008955,0.00 000004,-0.00062184,-0.00008895,0.00000443,0.05922837,0.00000006,0.0016 5454,0.00002857,-0.00008014,-0.00000945,0.00065932,0.00007622,-0.00000 747,0.00066163,0.00001521,0.40261177,0.00000022,0.00131840,-0.00667780 ,-0.00042330,0.00106361,0.00192072,0.00042386,0.00106242,0.00191871,-0 .00000662,0.12829366,0.08775306,-0.00015772,0.00034636,-0.00057100,-0. 00016658,0.00018663,-0.00057520,0.00144545,0.00036219,-0.00002470,0.00 221286,0.00281961,-0.00035947,0.31677912,0.00017668,-0.00047057,-0.000 32962,0.00035180,-0.00046273,-0.00032699,0.00036220,0.00102711,-0.0000 1436,-0.03194742,-0.01460390,0.01583042,0.14868179,0.14506093,-0.00070 946,-0.00089840,0.00192072,-0.00113202,-0.00016414,0.00191871,-0.00114 187,-0.00065900,-0.00667780,-0.01389359,-0.00760385,0.00305971,-0.1111 0239,-0.06415262,0.08775305,-0.00015555,-0.00034543,0.00057078,0.00144 536,-0.00036225,0.00002478,-0.00016588,-0.00018138,0.00057096,0.002213 00,-0.00281969,0.00036167,-0.02301244,0.01738359,-0.01352981,0.3167527 7,-0.00018026,-0.00047376,-0.00033465,-0.00036224,0.00102720,-0.000014 22,-0.00035107,-0.00046242,-0.00032970,0.03194734,-0.01460404,0.015834 13,-0.01738343,0.01062139,-0.00822652,-0.14869700,0.14508727,0.0007081 5,-0.00089829,0.00191871,0.00114165,-0.00065939,-0.00667780,0.00113277 ,-0.00016522,0.00192073,0.01388928,-0.00760389,0.00305971,0.01353192,- 0.00823028,0.00305971,0.11110901,-0.06414115,0.08775305,-0.03642097,-0 .00000783,-0.00001112,-0.15474301,0.06831760,-0.02854970,-0.15475330,- 0.06831542,0.02856082,0.00072519,0.00000099,0.00000002,0.00165988,0.00 054258,0.02013364,0.00166156,-0.00053768,-0.02013367,0.39524058,-0.000 00406,-0.19419099,-0.03297325,0.06832135,-0.07586861,0.01649579,-0.068 31164,-0.07585831,0.01647654,-0.00000293,0.00197215,-0.02324855,0.0005 3864,0.00103784,0.01162429,-0.00054160,0.00103617,0.01162425,0.,0.3952 4146,-0.00000728,-0.04136263,-0.04198189,-0.03581934,0.02068841,-0.041 98096,0.03582661,0.02067581,-0.04198096,-0.00000123,-0.00269718,-0.004 85111,0.00233654,0.00134763,-0.00485102,-0.00233531,0.00134976,-0.0048 5102,0.,-0.00000073,0.19710662,0.00042212,0.00000016,-0.00000178,0.000 38565,0.00002048,-0.02205229,0.00038657,-0.00002175,0.02205406,-0.0639 5635,-0.00001227,0.00000362,-0.29876084,-0.13555177,0.12137527,-0.2987 3909,0.13556490,-0.12137889,-0.05337114,0.00000025,0.,0.71363285,0.000 00090,0.00037350,-0.02546442,0.00002165,0.00041047,0.01273421,-0.00002 144,0.00040955,0.01273113,-0.00001284,-0.37701393,-0.14015445,-0.13555 210,-0.14221013,0.07008001,0.13556408,-0.14223187,0.07007375,-0.000000 25,-0.05336962,-0.00000287,0.,0.71363267,0.00000148,-0.00156266,-0.014 13275,-0.00135302,0.00077910,-0.01413332,0.00135154,0.00078166,-0.0141 3332,0.00000777,-0.11173858,-0.08618336,0.09676456,0.05587573,-0.08618 304,-0.09677233,0.05586227,-0.08618304,0.,0.00000258,-0.05661201,0.,0. 00000253,0.35756214||-0.00000135,-0.00011355,-0.00004581,-0.00009731,0 .00005792,-0.00004576,0.00009866,0.00005559,-0.00004576,0.00000036,0.0 0010419,0.00005870,-0.00009020,-0.00005172,0.00005850,0.00008984,-0.00 005235,0.00005850,0.,-0.00000005,0.00004566,0.,-0.00000003,-0.00008404 |||@ IF OTHER PEOPLE ARE GOING TO TALK, CONVERSATION IS SIMPLY IMPOSSIBLE. -- WHISTLER'S PRINCIPLE Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 15 14:44:49 2019.