Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5768. 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 17-May-2019 ****************************************** %chk=H:\3rdyearlab - comp\TW_NH3BH3_FREQ2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 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=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------- BH3NH3 Freq ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. -1.17072 -1.24148 H -1.01387 0.58536 -1.24148 H 1.01387 0.58536 -1.24148 H 0. 0.95067 1.09651 H -0.82331 -0.47534 1.09651 H 0.82331 -0.47534 1.09651 B 0. 0. -0.93659 N 0. 0. 0.73112 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 -1.170719 -1.241478 2 1 0 -1.013873 0.585360 -1.241478 3 1 0 1.013873 0.585360 -1.241478 4 1 0 0.000000 0.950671 1.096507 5 1 0 -0.823306 -0.475336 1.096507 6 1 0 0.823306 -0.475336 1.096507 7 5 0 0.000000 0.000000 -0.936589 8 7 0 0.000000 0.000000 0.731122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027746 0.000000 3 H 2.027746 2.027746 0.000000 4 H 3.156972 2.574406 2.574406 0.000000 5 H 2.574406 2.574406 3.156973 1.646611 0.000000 6 H 2.574406 3.156973 2.574406 1.646611 1.646612 7 B 1.209769 1.209769 1.209769 2.244383 2.244383 8 N 2.293847 2.293847 2.293847 1.018470 1.018471 6 7 8 6 H 0.000000 7 B 2.244383 0.000000 8 N 1.018471 1.667711 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 -1.170719 0.000000 -1.241478 2 1 0 0.585360 1.013872 -1.241478 3 1 0 0.585359 -1.013872 -1.241478 4 1 0 0.950671 0.000000 1.096507 5 1 0 -0.475336 0.823305 1.096507 6 1 0 -0.475336 -0.823305 1.096507 7 5 0 0.000000 0.000000 -0.936589 8 7 0 0.000000 0.000000 0.731122 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4940040 17.5068232 17.5068232 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 40.4427204757 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=2589679. 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) = -83.2246891063 A.U. after 11 cycles NFock= 11 Conv=0.41D-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=2559269. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 3.06D-15 6.67D-09 XBig12= 1.38D+01 1.88D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.06D-15 6.67D-09 XBig12= 2.30D-01 1.63D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.43D-03 1.52D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 6.99D-06 7.31D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.68D-09 3.39D-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 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.94D-16 Solved reduced A of dimension 84 with 15 vectors. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10584 0.10584 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66860 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54916 1.54916 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27049 2.27049 2.29456 Alpha virt. eigenvalues -- 2.44336 2.44336 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72453 2.90678 2.90678 3.04080 3.16378 Alpha virt. eigenvalues -- 3.21913 3.21913 3.40201 3.40202 3.63699 Alpha virt. eigenvalues -- 4.11358 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 1 1 H 1S 0.00004 -0.00063 0.00784 0.00000 -0.02020 2 2S 0.00008 0.00507 0.00792 0.00000 -0.01935 3 3PX 0.00001 0.00030 0.00134 0.00000 -0.00045 4 3PY 0.00000 0.00000 0.00000 0.00091 0.00000 5 3PZ -0.00002 0.00009 0.00083 0.00000 -0.00059 6 2 H 1S 0.00004 -0.00063 0.00784 0.01749 0.01010 7 2S 0.00008 0.00507 0.00792 0.01675 0.00967 8 3PX -0.00001 -0.00015 -0.00067 -0.00059 0.00057 9 3PY -0.00001 -0.00026 -0.00116 -0.00011 -0.00059 10 3PZ -0.00002 0.00009 0.00083 0.00051 0.00030 11 3 H 1S 0.00004 -0.00063 0.00784 -0.01749 0.01010 12 2S 0.00008 0.00507 0.00792 -0.01675 0.00967 13 3PX -0.00001 -0.00015 -0.00067 0.00059 0.00057 14 3PY 0.00001 0.00026 0.00116 -0.00011 0.00059 15 3PZ -0.00002 0.00009 0.00083 -0.00051 0.00030 16 4 H 1S 0.00022 0.00012 0.13832 0.00000 0.27404 17 2S -0.00040 0.00134 0.01201 0.00000 0.15454 18 3PX 0.00008 -0.00013 -0.01846 0.00000 -0.00935 19 3PY 0.00000 0.00000 0.00000 0.01217 0.00000 20 3PZ 0.00003 -0.00023 -0.00528 0.00000 -0.00654 21 5 H 1S 0.00022 0.00012 0.13832 0.23732 -0.13702 22 2S -0.00040 0.00134 0.01201 0.13384 -0.07727 23 3PX -0.00004 0.00007 0.00923 0.00932 0.00679 24 3PY 0.00007 -0.00011 -0.01599 -0.00397 0.00932 25 3PZ 0.00003 -0.00023 -0.00528 -0.00566 0.00327 26 6 H 1S 0.00022 0.00012 0.13832 -0.23732 -0.13702 27 2S -0.00040 0.00134 0.01201 -0.13384 -0.07727 28 3PX -0.00004 0.00007 0.00923 -0.00932 0.00679 29 3PY -0.00007 0.00011 0.01599 -0.00397 -0.00932 30 3PZ 0.00003 -0.00023 -0.00528 0.00566 0.00327 31 7 B 1S -0.00001 0.99298 -0.02706 0.00000 0.00000 32 2S -0.00017 0.05631 0.03785 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.04745 34 2PY 0.00000 0.00000 0.00000 0.04745 0.00000 35 2PZ 0.00021 0.00146 0.04155 0.00000 0.00000 36 3S -0.00073 -0.02601 -0.01981 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 -0.00181 38 3PY 0.00000 0.00000 0.00000 -0.00181 0.00000 39 3PZ -0.00024 -0.00134 -0.00934 0.00000 0.00000 40 4XX 0.00000 -0.00921 -0.00343 0.00000 -0.00079 41 4YY 0.00000 -0.00921 -0.00343 0.00000 0.00079 42 4ZZ 0.00046 -0.00924 0.01345 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00091 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00731 45 4YZ 0.00000 0.00000 0.00000 0.00731 0.00000 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 0.00000 0.49484 49 2PY 0.00000 0.00000 0.00000 0.49484 0.00000 50 2PZ 0.00085 0.00036 0.06391 0.00000 0.00000 51 3S 0.00450 0.00152 0.43475 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.25308 53 3PY 0.00000 0.00000 0.00000 0.25308 0.00000 54 3PZ -0.00033 -0.00170 0.02084 0.00000 0.00000 55 4XX -0.00828 -0.00020 -0.00880 0.00000 0.01243 56 4YY -0.00828 -0.00020 -0.00880 0.00000 -0.01243 57 4ZZ -0.00847 -0.00058 -0.00782 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 -0.01435 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.01944 60 4YZ 0.00000 0.00000 0.00000 0.01944 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 0.02816 1 1 H 1S -0.10020 0.13726 0.00000 -0.27188 0.01760 2 2S -0.07594 0.14670 0.00000 -0.31806 -0.10511 3 3PX -0.00732 0.00599 0.00000 -0.00559 0.00167 4 3PY 0.00000 0.00000 0.00542 0.00000 0.00000 5 3PZ -0.00295 -0.00065 0.00000 -0.00495 -0.00460 6 2 H 1S -0.10020 0.13726 0.23545 0.13594 0.01760 7 2S -0.07594 0.14670 0.27545 0.15903 -0.10512 8 3PX 0.00366 -0.00299 -0.00477 0.00267 -0.00083 9 3PY 0.00634 -0.00519 -0.00283 -0.00477 -0.00145 10 3PZ -0.00295 -0.00065 0.00429 0.00248 -0.00460 11 3 H 1S -0.10020 0.13726 -0.23545 0.13594 0.01760 12 2S -0.07594 0.14670 -0.27545 0.15903 -0.10512 13 3PX 0.00366 -0.00299 0.00477 0.00267 -0.00083 14 3PY -0.00634 0.00519 -0.00283 0.00477 0.00145 15 3PZ -0.00295 -0.00065 -0.00429 0.00248 -0.00460 16 4 H 1S 0.06602 0.04110 0.00000 -0.06628 -0.06479 17 2S 0.03295 0.06122 0.00000 -0.06975 -0.84321 18 3PX -0.00613 -0.00293 0.00000 0.00110 -0.01191 19 3PY 0.00000 0.00000 -0.00172 0.00000 0.00000 20 3PZ 0.00820 0.00995 0.00000 -0.00226 -0.00241 21 5 H 1S 0.06602 0.04110 -0.05740 0.03314 -0.06479 22 2S 0.03295 0.06122 -0.06041 0.03488 -0.84321 23 3PX 0.00306 0.00147 -0.00122 -0.00102 0.00595 24 3PY -0.00530 -0.00254 0.00039 -0.00122 -0.01031 25 3PZ 0.00820 0.00995 -0.00196 0.00113 -0.00241 26 6 H 1S 0.06602 0.04110 0.05740 0.03314 -0.06479 27 2S 0.03295 0.06122 0.06041 0.03488 -0.84321 28 3PX 0.00306 0.00147 0.00122 -0.00102 0.00595 29 3PY 0.00530 0.00254 0.00039 0.00122 0.01031 30 3PZ 0.00820 0.00995 0.00196 0.00113 -0.00241 31 7 B 1S 0.16045 -0.09550 0.00000 0.00000 -0.01381 32 2S -0.24180 0.16416 0.00000 0.00000 0.01917 33 2PX 0.00000 0.00000 0.00000 0.37439 0.00000 34 2PY 0.00000 0.00000 0.37439 0.00000 0.00000 35 2PZ -0.07411 -0.23502 0.00000 0.00000 -0.11807 36 3S -0.15357 0.13985 0.00000 0.00000 0.21200 37 3PX 0.00000 0.00000 0.00000 0.15728 0.00000 38 3PY 0.00000 0.00000 0.15728 0.00000 0.00000 39 3PZ -0.01271 -0.04996 0.00000 0.00000 -0.22365 40 4XX 0.00313 0.01772 0.00000 -0.02099 -0.00123 41 4YY 0.00313 0.01772 0.00000 0.02099 -0.00123 42 4ZZ -0.01028 -0.03165 0.00000 0.00000 -0.00569 43 4XY 0.00000 0.00000 0.02424 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00596 0.00000 45 4YZ 0.00000 0.00000 -0.00596 0.00000 0.00000 46 8 N 1S 0.01262 0.05032 0.00000 0.00000 -0.13141 47 2S -0.02577 -0.12066 0.00000 0.00000 0.19934 48 2PX 0.00000 0.00000 0.00000 -0.07193 0.00000 49 2PY 0.00000 0.00000 -0.07193 0.00000 0.00000 50 2PZ 0.39119 0.38006 0.00000 0.00000 0.16050 51 3S -0.05271 -0.22887 0.00000 0.00000 1.77362 52 3PX 0.00000 0.00000 0.00000 -0.02335 0.00000 53 3PY 0.00000 0.00000 -0.02335 0.00000 0.00000 54 3PZ 0.24650 0.25598 0.00000 0.00000 0.30134 55 4XX 0.00144 -0.00034 0.00000 -0.00555 -0.04114 56 4YY 0.00144 -0.00034 0.00000 0.00555 -0.04114 57 4ZZ -0.00292 0.01054 0.00000 0.00000 -0.02853 58 4XY 0.00000 0.00000 0.00640 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.01587 0.00000 60 4YZ 0.00000 0.00000 -0.01587 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.10584 0.10584 0.18577 0.22070 0.22070 1 1 H 1S 0.00000 -0.00727 0.04531 0.00000 0.10417 2 2S 0.00000 0.02746 0.31492 0.00000 1.89538 3 3PX 0.00000 0.00041 -0.00391 0.00000 -0.00004 4 3PY 0.00216 0.00000 0.00000 0.01724 0.00000 5 3PZ 0.00000 0.00358 0.01322 0.00000 -0.00017 6 2 H 1S 0.00629 0.00363 0.04531 -0.09021 -0.05208 7 2S -0.02378 -0.01373 0.31492 -1.64145 -0.94769 8 3PX -0.00075 0.00172 0.00195 -0.00748 0.01292 9 3PY 0.00085 -0.00075 0.00338 0.00428 -0.00748 10 3PZ -0.00310 -0.00179 0.01322 0.00014 0.00008 11 3 H 1S -0.00629 0.00363 0.04531 0.09021 -0.05208 12 2S 0.02378 -0.01373 0.31492 1.64145 -0.94769 13 3PX 0.00075 0.00172 0.00195 0.00748 0.01292 14 3PY 0.00085 0.00075 -0.00338 0.00428 0.00748 15 3PZ 0.00310 -0.00179 0.01322 -0.00014 0.00008 16 4 H 1S 0.00000 0.13871 -0.04232 0.00000 -0.05439 17 2S 0.00000 1.57219 -0.43340 0.00000 -0.10379 18 3PX 0.00000 0.00463 -0.00205 0.00000 -0.00099 19 3PY -0.00816 0.00000 0.00000 -0.00143 0.00000 20 3PZ 0.00000 0.00571 0.00398 0.00000 -0.01849 21 5 H 1S 0.12013 -0.06936 -0.04232 -0.04710 0.02720 22 2S 1.36156 -0.78610 -0.43340 -0.08989 0.05190 23 3PX -0.00554 -0.00497 0.00103 -0.00019 -0.00132 24 3PY 0.00143 -0.00554 -0.00178 -0.00110 -0.00019 25 3PZ 0.00495 -0.00286 0.00398 -0.01601 0.00924 26 6 H 1S -0.12013 -0.06936 -0.04232 0.04710 0.02720 27 2S -1.36156 -0.78610 -0.43340 0.08989 0.05190 28 3PX 0.00554 -0.00497 0.00103 0.00019 -0.00132 29 3PY 0.00143 0.00554 0.00178 -0.00110 0.00019 30 3PZ -0.00495 -0.00286 0.00398 0.01601 0.00924 31 7 B 1S 0.00000 0.00000 -0.03306 0.00000 0.00000 32 2S 0.00000 0.00000 0.02351 0.00000 0.00000 33 2PX 0.00000 -0.03245 0.00000 0.00000 0.30270 34 2PY -0.03245 0.00000 0.00000 0.30270 0.00000 35 2PZ 0.00000 0.00000 0.36073 0.00000 0.00000 36 3S 0.00000 0.00000 0.16924 0.00000 0.00000 37 3PX 0.00000 0.14073 0.00000 0.00000 1.89435 38 3PY 0.14073 0.00000 0.00000 1.89435 0.00000 39 3PZ 0.00000 0.00000 1.36348 0.00000 0.00000 40 4XX 0.00000 0.00414 0.01402 0.00000 0.01681 41 4YY 0.00000 -0.00414 0.01402 0.00000 -0.01681 42 4ZZ 0.00000 0.00000 -0.00821 0.00000 0.00000 43 4XY -0.00478 0.00000 0.00000 -0.01942 0.00000 44 4XZ 0.00000 -0.00617 0.00000 0.00000 0.01424 45 4YZ -0.00617 0.00000 0.00000 0.01424 0.00000 46 8 N 1S 0.00000 0.00000 0.02415 0.00000 0.00000 47 2S 0.00000 0.00000 -0.04940 0.00000 0.00000 48 2PX 0.00000 -0.41465 0.00000 0.00000 -0.00555 49 2PY -0.41465 0.00000 0.00000 -0.00555 0.00000 50 2PZ 0.00000 0.00000 0.33378 0.00000 0.00000 51 3S 0.00000 0.00000 -0.17960 0.00000 0.00000 52 3PX 0.00000 -0.99898 0.00000 0.00000 -0.19373 53 3PY -0.99898 0.00000 0.00000 -0.19373 0.00000 54 3PZ 0.00000 0.00000 0.80223 0.00000 0.00000 55 4XX 0.00000 0.01255 -0.00649 0.00000 -0.00180 56 4YY 0.00000 -0.01255 -0.00649 0.00000 0.00180 57 4ZZ 0.00000 0.00000 0.03136 0.00000 0.00000 58 4XY -0.01450 0.00000 0.00000 0.00208 0.00000 59 4XZ 0.00000 0.00070 0.00000 0.00000 -0.03556 60 4YZ 0.00070 0.00000 0.00000 -0.03556 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.24969 0.45499 0.45499 0.47858 0.65292 1 1 H 1S 0.00266 0.00000 0.25212 0.08510 0.00000 2 2S -1.37721 0.00000 0.09177 -0.07360 0.00000 3 3PX 0.00428 0.00000 0.03807 0.01105 0.00000 4 3PY 0.00000 0.00342 0.00000 0.00000 -0.01908 5 3PZ -0.00061 0.00000 0.01107 -0.00752 0.00000 6 2 H 1S 0.00266 -0.21834 -0.12606 0.08510 -0.10970 7 2S -1.37722 -0.07947 -0.04588 -0.07360 0.56134 8 3PX -0.00214 0.01501 0.01208 -0.00553 0.00253 9 3PY -0.00371 0.02941 0.01501 -0.00957 -0.01470 10 3PZ -0.00061 -0.00959 -0.00554 -0.00752 0.03838 11 3 H 1S 0.00266 0.21834 -0.12606 0.08510 0.10970 12 2S -1.37722 0.07947 -0.04588 -0.07360 -0.56134 13 3PX -0.00214 -0.01501 0.01208 -0.00553 -0.00253 14 3PY 0.00371 0.02941 -0.01501 0.00957 -0.01470 15 3PZ -0.00061 0.00959 -0.00554 -0.00752 -0.03838 16 4 H 1S -0.00707 0.00000 -0.14144 0.11996 0.00000 17 2S -0.04276 0.00000 -0.10825 -0.16126 0.00000 18 3PX 0.00587 0.00000 -0.00962 0.01539 0.00000 19 3PY 0.00000 0.01615 0.00000 0.00000 0.06574 20 3PZ 0.00772 0.00000 -0.02902 -0.03040 0.00000 21 5 H 1S -0.00707 -0.12249 0.07072 0.11996 -0.61470 22 2S -0.04276 -0.09375 0.05413 -0.16126 0.20547 23 3PX -0.00294 0.01116 0.00971 -0.00769 0.02417 24 3PY 0.00509 -0.00318 0.01116 0.01332 0.02387 25 3PZ 0.00772 -0.02513 0.01451 -0.03040 0.00477 26 6 H 1S -0.00707 0.12249 0.07072 0.11996 0.61470 27 2S -0.04276 0.09375 0.05413 -0.16126 -0.20547 28 3PX -0.00294 -0.01116 0.00971 -0.00769 -0.02417 29 3PY -0.00509 -0.00318 -0.01116 -0.01332 0.02387 30 3PZ 0.00772 0.02513 0.01451 -0.03040 -0.00477 31 7 B 1S -0.19481 0.00000 0.00000 0.00083 0.00000 32 2S 0.29665 0.00000 0.00000 -0.21484 0.00000 33 2PX 0.00000 0.00000 -0.99398 0.00000 0.00000 34 2PY 0.00000 -0.99398 0.00000 0.00000 0.20792 35 2PZ 0.02154 0.00000 0.00000 -1.11193 0.00000 36 3S 3.13988 0.00000 0.00000 0.42988 0.00000 37 3PX 0.00000 0.00000 1.36084 0.00000 0.00000 38 3PY 0.00000 1.36084 0.00000 0.00000 -1.04311 39 3PZ 0.04540 0.00000 0.00000 1.28488 0.00000 40 4XX 0.03486 0.00000 0.03357 -0.00089 0.00000 41 4YY 0.03486 0.00000 -0.03357 -0.00089 0.00000 42 4ZZ 0.03512 0.00000 0.00000 -0.02944 0.00000 43 4XY 0.00000 -0.03876 0.00000 0.00000 0.02200 44 4XZ 0.00000 0.00000 0.01363 0.00000 0.00000 45 4YZ 0.00000 0.01363 0.00000 0.00000 0.13385 46 8 N 1S 0.04563 0.00000 0.00000 -0.00822 0.00000 47 2S -0.07646 0.00000 0.00000 0.15537 0.00000 48 2PX 0.00000 0.00000 0.05626 0.00000 0.00000 49 2PY 0.00000 0.05626 0.00000 0.00000 -0.38437 50 2PZ 0.09036 0.00000 0.00000 -0.05134 0.00000 51 3S -0.59577 0.00000 0.00000 -0.50730 0.00000 52 3PX 0.00000 0.00000 -0.06536 0.00000 0.00000 53 3PY 0.00000 -0.06536 0.00000 0.00000 1.17211 54 3PZ 0.54219 0.00000 0.00000 -0.09251 0.00000 55 4XX 0.00357 0.00000 -0.03140 0.07587 0.00000 56 4YY 0.00357 0.00000 0.03140 0.07587 0.00000 57 4ZZ 0.04105 0.00000 0.00000 -0.10750 0.00000 58 4XY 0.00000 0.03626 0.00000 0.00000 0.15758 59 4XZ 0.00000 0.00000 -0.02222 0.00000 0.00000 60 4YZ 0.00000 -0.02222 0.00000 0.00000 -0.08016 21 22 23 24 25 V V V V V Eigenvalues -- 0.65292 0.66860 0.78884 0.80140 0.80140 1 1 H 1S 0.12668 -0.21631 -0.25812 0.00000 -0.10499 2 2S -0.64818 -0.58873 -0.27971 0.00000 0.03243 3 3PX -0.01324 0.00456 0.01531 0.00000 -0.00226 4 3PY 0.00000 0.00000 0.00000 0.00324 0.00000 5 3PZ -0.04432 0.01378 -0.00521 0.00000 0.02875 6 2 H 1S -0.06334 -0.21631 -0.25812 -0.09092 0.05249 7 2S 0.32409 -0.58873 -0.27971 0.02809 -0.01622 8 3PX -0.01762 -0.00228 -0.00765 -0.00042 -0.00300 9 3PY 0.00253 -0.00395 -0.01326 0.00251 0.00042 10 3PZ 0.02216 0.01378 -0.00521 0.02490 -0.01438 11 3 H 1S -0.06334 -0.21631 -0.25812 0.09092 0.05249 12 2S 0.32409 -0.58873 -0.27971 -0.02809 -0.01622 13 3PX -0.01762 -0.00228 -0.00765 0.00042 -0.00300 14 3PY -0.00253 0.00395 0.01326 0.00251 -0.00042 15 3PZ 0.02216 0.01378 -0.00521 -0.02490 -0.01438 16 4 H 1S -0.70980 0.18925 -0.54910 0.00000 -0.48179 17 2S 0.23725 0.04827 0.26629 0.00000 1.64317 18 3PX 0.00992 -0.00335 -0.07787 0.00000 -0.14389 19 3PY 0.00000 0.00000 0.00000 -0.03402 0.00000 20 3PZ 0.00551 -0.03248 -0.00989 0.00000 -0.06622 21 5 H 1S 0.35490 0.18925 -0.54910 0.41724 0.24089 22 2S -0.11863 0.04827 0.26630 -1.42302 -0.82158 23 3PX 0.05179 0.00167 0.03894 -0.07704 -0.01046 24 3PY 0.02417 -0.00290 -0.06744 0.09941 0.07704 25 3PZ -0.00276 -0.03248 -0.00989 0.05735 0.03311 26 6 H 1S 0.35490 0.18925 -0.54910 -0.41724 0.24089 27 2S -0.11863 0.04827 0.26630 1.42302 -0.82158 28 3PX 0.05179 0.00167 0.03894 0.07704 -0.01046 29 3PY -0.02417 0.00290 0.06744 0.09941 -0.07704 30 3PZ -0.00276 -0.03248 -0.00989 -0.05735 0.03311 31 7 B 1S 0.00000 -0.10336 -0.05781 0.00000 0.00000 32 2S 0.00000 -1.00574 -0.75804 0.00000 0.00000 33 2PX 0.20792 0.00000 0.00000 0.00000 0.09677 34 2PY 0.00000 0.00000 0.00000 -0.09677 0.00000 35 2PZ 0.00000 0.05363 -0.26096 0.00000 0.00000 36 3S 0.00000 2.33768 2.22435 0.00000 0.00001 37 3PX -1.04311 0.00000 0.00000 0.00000 -0.06956 38 3PY 0.00000 0.00000 0.00000 0.06956 0.00000 39 3PZ 0.00000 -0.47235 0.59614 0.00000 0.00000 40 4XX -0.01905 -0.03197 -0.09014 0.00000 -0.02466 41 4YY 0.01905 -0.03197 -0.09014 0.00000 0.02466 42 4ZZ 0.00000 -0.19787 0.13247 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 -0.02848 0.00000 44 4XZ 0.13385 0.00000 0.00000 0.00000 0.00269 45 4YZ 0.00000 0.00000 0.00000 -0.00269 0.00000 46 8 N 1S 0.00000 0.02552 -0.04286 0.00000 0.00000 47 2S 0.00000 -0.15118 0.56189 0.00000 0.00000 48 2PX -0.38437 0.00000 0.00000 0.00000 0.85582 49 2PY 0.00000 0.00000 0.00000 -0.85582 0.00000 50 2PZ 0.00000 0.70009 0.03058 0.00000 0.00000 51 3S 0.00000 -0.22925 -1.26391 0.00000 -0.00001 52 3PX 1.17211 0.00000 0.00001 0.00000 -1.54219 53 3PY 0.00000 0.00000 0.00000 1.54219 0.00000 54 3PZ 0.00000 -0.97332 0.61359 0.00000 0.00000 55 4XX -0.13647 0.01021 -0.02224 0.00000 -0.15397 56 4YY 0.13647 0.01020 -0.02224 0.00000 0.15397 57 4ZZ 0.00000 -0.09714 0.14360 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 -0.17778 0.00000 59 4XZ -0.08016 0.00000 0.00000 0.00000 -0.12930 60 4YZ 0.00000 0.00000 0.00000 0.12930 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 0.88743 0.95665 0.95665 0.99967 1.18494 1 1 H 1S -0.19543 0.00000 -0.81959 0.57112 0.00000 2 2S -0.67300 0.00000 1.77278 -1.61152 0.00000 3 3PX -0.00034 0.00000 0.06777 -0.05669 0.00000 4 3PY 0.00000 0.04732 0.00000 0.00000 -0.09724 5 3PZ -0.00312 0.00000 0.01239 0.00289 0.00000 6 2 H 1S -0.19543 -0.70979 0.40980 0.57112 0.06712 7 2S -0.67300 1.53527 -0.88639 -1.61152 -0.07755 8 3PX 0.00017 -0.04983 -0.01855 0.02834 0.05996 9 3PY 0.00030 -0.03900 0.04983 0.04909 0.00662 10 3PZ -0.00312 0.01073 -0.00619 0.00289 0.09207 11 3 H 1S -0.19543 0.70979 0.40980 0.57112 -0.06712 12 2S -0.67300 -1.53527 -0.88639 -1.61152 0.07755 13 3PX 0.00017 0.04983 -0.01855 0.02834 -0.05996 14 3PY -0.00030 -0.03900 -0.04983 -0.04909 0.00662 15 3PZ -0.00312 -0.01073 -0.00619 0.00289 -0.09207 16 4 H 1S 0.13051 0.00000 -0.09230 -0.11558 0.00000 17 2S -1.08077 0.00000 -0.31706 0.07472 0.00000 18 3PX 0.06836 0.00000 0.02116 -0.01537 0.00000 19 3PY 0.00000 -0.04127 0.00000 0.00000 -0.18982 20 3PZ 0.01328 0.00000 -0.00417 -0.02323 0.00000 21 5 H 1S 0.13051 0.07993 0.04615 -0.11558 0.08117 22 2S -1.08077 0.27458 0.15853 0.07472 0.10723 23 3PX -0.03418 -0.00871 0.03625 0.00769 -0.09817 24 3PY 0.05920 -0.02619 0.00871 -0.01331 -0.01978 25 3PZ 0.01328 0.00361 0.00208 -0.02323 -0.11185 26 6 H 1S 0.13051 -0.07993 0.04615 -0.11558 -0.08117 27 2S -1.08077 -0.27458 0.15853 0.07472 -0.10723 28 3PX -0.03418 0.00871 0.03625 0.00769 0.09817 29 3PY -0.05920 -0.02619 -0.00871 0.01331 -0.01978 30 3PZ 0.01328 -0.00361 0.00208 -0.02323 0.11185 31 7 B 1S -0.08730 0.00000 0.00000 0.02245 0.00000 32 2S -1.38952 0.00000 0.00000 -1.68240 0.00000 33 2PX 0.00000 0.00000 -0.59855 0.00000 0.00000 34 2PY 0.00000 0.59855 0.00000 0.00000 -0.07511 35 2PZ -0.03156 0.00000 0.00000 0.29451 0.00000 36 3S 4.21949 0.00000 0.00000 4.48954 0.00000 37 3PX 0.00000 0.00000 1.33520 0.00000 0.00000 38 3PY 0.00000 -1.33520 0.00000 0.00000 0.10871 39 3PZ 0.85791 0.00000 0.00000 -0.31721 0.00000 40 4XX -0.06595 0.00000 -0.33027 0.13207 0.00000 41 4YY -0.06595 0.00000 0.33027 0.13207 0.00000 42 4ZZ 0.08363 0.00000 0.00000 -0.17500 0.00000 43 4XY 0.00000 -0.38136 0.00000 0.00000 0.27167 44 4XZ 0.00000 0.00000 -0.16784 0.00000 0.00000 45 4YZ 0.00000 0.16784 0.00000 0.00000 0.57175 46 8 N 1S 0.01411 0.00000 0.00000 -0.01123 0.00000 47 2S -0.73963 0.00000 0.00000 0.30393 0.00000 48 2PX 0.00000 0.00000 -0.14336 0.00000 0.00000 49 2PY 0.00000 0.14336 0.00000 0.00000 0.07806 50 2PZ -0.63370 0.00000 0.00000 -0.10368 0.00000 51 3S 1.37339 0.00000 0.00000 -0.90181 0.00000 52 3PX 0.00000 0.00000 0.38936 0.00000 0.00000 53 3PY 0.00000 -0.38936 0.00000 0.00000 -0.31020 54 3PZ 1.97036 0.00000 0.00000 0.38038 0.00000 55 4XX -0.04589 0.00000 -0.04944 0.03861 0.00000 56 4YY -0.04589 0.00000 0.04944 0.03861 0.00000 57 4ZZ -0.11958 0.00000 0.00000 -0.00975 0.00000 58 4XY 0.00000 -0.05709 0.00000 0.00000 -0.25612 59 4XZ 0.00000 0.00000 0.07112 0.00000 0.00000 60 4YZ 0.00000 -0.07112 0.00000 0.00000 -0.37143 31 32 33 34 35 V V V V V Eigenvalues -- 1.18494 1.44165 1.54916 1.54916 1.66103 1 1 H 1S -0.07751 0.21623 0.00000 -0.14734 0.27614 2 2S 0.08954 0.41996 0.00000 -0.24257 -0.42648 3 3PX 0.04124 -0.01108 0.00000 -0.03465 -0.04761 4 3PY 0.00000 0.00000 0.04138 0.00000 0.00000 5 3PZ -0.10631 -0.02632 0.00000 0.22232 -0.08111 6 2 H 1S 0.03875 0.21623 0.12760 0.07367 0.27614 7 2S -0.04477 0.41996 0.21007 0.12128 -0.42649 8 3PX -0.06262 0.00554 -0.03292 0.02237 0.02380 9 3PY 0.05996 0.00959 -0.01564 -0.03292 0.04123 10 3PZ 0.05315 -0.02632 -0.19253 -0.11116 -0.08111 11 3 H 1S 0.03875 0.21623 -0.12760 0.07367 0.27614 12 2S -0.04477 0.41996 -0.21007 0.12128 -0.42649 13 3PX -0.06262 0.00554 0.03292 0.02237 0.02380 14 3PY -0.05996 -0.00959 -0.01564 0.03292 -0.04123 15 3PZ 0.05315 -0.02632 0.19253 -0.11116 -0.08111 16 4 H 1S 0.09372 -0.52038 0.00000 -0.18272 0.28324 17 2S 0.12382 -0.26022 0.00000 -0.14735 0.02224 18 3PX 0.03689 -0.01748 0.00000 0.13172 0.03279 19 3PY 0.00000 0.00000 -0.09419 0.00000 0.00000 20 3PZ -0.12916 -0.01933 0.00000 -0.31100 0.06939 21 5 H 1S -0.04686 -0.52038 -0.15824 0.09136 0.28324 22 2S -0.06191 -0.26022 -0.12761 0.07368 0.02224 23 3PX -0.13314 0.00874 -0.09782 -0.03771 -0.01640 24 3PY -0.09817 -0.01514 0.07524 -0.09782 0.02840 25 3PZ 0.06458 -0.01934 -0.26933 0.15550 0.06939 26 6 H 1S -0.04686 -0.52038 0.15824 0.09136 0.28324 27 2S -0.06191 -0.26022 0.12761 0.07368 0.02224 28 3PX -0.13314 0.00874 0.09782 -0.03771 -0.01640 29 3PY 0.09817 0.01514 0.07524 0.09782 -0.02840 30 3PZ 0.06458 -0.01934 0.26933 0.15550 0.06939 31 7 B 1S 0.00000 0.08791 0.00000 0.00000 0.00352 32 2S 0.00000 0.46558 0.00000 0.00000 -0.76141 33 2PX -0.07511 0.00000 0.00000 -0.01283 0.00000 34 2PY 0.00000 0.00000 -0.01283 0.00000 0.00000 35 2PZ 0.00000 -0.39820 0.00000 0.00000 -0.07807 36 3S 0.00000 -2.99465 0.00000 0.00000 1.62206 37 3PX 0.10871 0.00000 0.00000 -0.58573 0.00000 38 3PY 0.00000 0.00000 -0.58573 0.00000 0.00000 39 3PZ 0.00000 -0.78220 0.00000 0.00000 0.58194 40 4XX -0.23527 -0.01990 0.00000 0.25909 -0.34341 41 4YY 0.23527 -0.01990 0.00000 -0.25909 -0.34341 42 4ZZ 0.00000 -0.02625 0.00000 0.00000 0.88003 43 4XY 0.00000 0.00000 -0.29917 0.00000 0.00000 44 4XZ 0.57175 0.00000 0.00000 -0.47601 0.00000 45 4YZ 0.00000 0.00000 -0.47601 0.00000 0.00000 46 8 N 1S 0.00000 -0.12512 0.00000 0.00000 0.08444 47 2S 0.00000 -1.67486 0.00000 0.00000 0.20575 48 2PX 0.07806 0.00000 0.00000 -0.13433 0.00000 49 2PY 0.00000 0.00000 -0.13433 0.00000 0.00000 50 2PZ 0.00000 0.33076 0.00000 0.00000 0.26137 51 3S 0.00000 4.73349 0.00000 0.00000 -1.56307 52 3PX -0.31020 0.00000 0.00000 0.66217 0.00000 53 3PY 0.00000 0.00000 0.66217 0.00000 0.00000 54 3PZ 0.00000 -0.89776 0.00000 0.00000 -0.02207 55 4XX 0.22181 -0.25744 0.00000 0.21480 -0.07770 56 4YY -0.22181 -0.25744 0.00000 -0.21480 -0.07770 57 4ZZ 0.00000 -0.27597 0.00000 0.00000 0.48587 58 4XY 0.00000 0.00000 -0.24803 0.00000 0.00000 59 4XZ -0.37143 0.00000 0.00000 -0.42374 0.00000 60 4YZ 0.00000 0.00000 -0.42374 0.00000 0.00000 36 37 38 39 40 V V V V V Eigenvalues -- 1.76103 1.76103 2.00519 2.08660 2.18108 1 1 H 1S 0.74218 0.00000 0.00000 0.00000 0.00000 2 2S -0.16603 0.00000 0.00000 0.00000 0.00000 3 3PX -0.20562 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 -0.20831 0.00130 0.57817 -0.05546 5 3PZ 0.05238 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.37109 -0.64275 0.00000 0.00000 0.02527 7 2S 0.08301 0.14379 0.00000 0.00000 0.10490 8 3PX -0.20764 0.00116 0.00113 0.50071 0.01383 9 3PY 0.00116 -0.20629 -0.00065 -0.28908 -0.03150 10 3PZ -0.02619 -0.04536 0.00000 0.00000 0.08003 11 3 H 1S -0.37109 0.64275 0.00000 0.00000 -0.02527 12 2S 0.08301 -0.14379 0.00000 0.00000 -0.10490 13 3PX -0.20764 -0.00116 -0.00113 -0.50071 -0.01383 14 3PY -0.00116 -0.20629 -0.00065 -0.28908 -0.03150 15 3PZ -0.02619 0.04536 0.00000 0.00000 -0.08003 16 4 H 1S 0.05827 0.00000 0.00000 0.00000 0.00000 17 2S -0.02622 0.00000 0.00000 0.00000 0.00000 18 3PX 0.01990 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 -0.02873 0.58645 -0.00133 -0.22284 20 3PZ -0.08316 0.00000 0.00000 0.00000 0.00000 21 5 H 1S -0.02913 0.05046 0.00000 0.00000 -0.61630 22 2S 0.01311 -0.02271 0.00000 0.00000 0.05560 23 3PX -0.01657 -0.02106 -0.50788 0.00115 0.07550 24 3PY -0.02106 0.00774 -0.29322 0.00067 -0.35360 25 3PZ 0.04158 -0.07202 0.00000 0.00000 0.02481 26 6 H 1S -0.02913 -0.05046 0.00000 0.00000 0.61630 27 2S 0.01311 0.02271 0.00000 0.00000 -0.05560 28 3PX -0.01657 0.02106 0.50788 -0.00115 -0.07550 29 3PY 0.02106 0.00774 -0.29322 0.00067 -0.35360 30 3PZ 0.04158 0.07202 0.00000 0.00000 -0.02481 31 7 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.12953 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.12953 0.00000 0.00000 -0.03459 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 0.00000 0.00000 0.00000 0.00000 37 3PX 0.39503 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.39503 0.00000 0.00000 -0.28454 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.64111 0.00000 0.00000 0.00000 0.00000 41 4YY 0.64111 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.74029 0.00000 0.00000 -0.08502 44 4XZ -0.40609 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 -0.40609 0.00000 0.00000 -0.15748 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 0.01770 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.01770 0.00000 0.00000 -0.24233 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 -0.12595 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 -0.12595 0.00000 0.00000 0.86452 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.02492 0.00000 0.00000 0.00000 0.00000 56 4YY 0.02492 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.02878 0.00000 0.00000 -0.61785 59 4XZ -0.01364 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 -0.01364 0.00000 0.00000 0.38232 41 42 43 44 45 V V V V V Eigenvalues -- 2.18108 2.27049 2.27049 2.29456 2.44336 1 1 H 1S -0.02918 0.00000 -0.09135 0.06976 0.00000 2 2S -0.12113 0.00000 0.29415 -0.32737 0.00000 3 3PX -0.02351 0.00000 -0.10909 -0.03389 0.00000 4 3PY 0.00000 -0.11942 0.00000 0.00000 0.45868 5 3PZ -0.09241 0.00000 0.52515 -0.16133 0.00000 6 2 H 1S 0.01459 0.07911 0.04568 0.06976 -0.07874 7 2S 0.06056 -0.25474 -0.14707 -0.32737 0.28255 8 3PX -0.04747 0.00447 -0.11683 0.01694 -0.18555 9 3PY 0.01383 -0.11167 0.00447 0.02935 0.13730 10 3PZ 0.04621 -0.45480 -0.26258 -0.16133 0.38517 11 3 H 1S 0.01459 -0.07911 0.04568 0.06976 0.07874 12 2S 0.06056 0.25474 -0.14707 -0.32737 -0.28255 13 3PX -0.04747 -0.00447 -0.11683 0.01694 0.18555 14 3PY -0.01383 -0.11167 -0.00447 -0.02935 0.13730 15 3PZ 0.04621 0.45480 -0.26258 -0.16133 -0.38517 16 4 H 1S -0.71164 0.00000 0.06613 -0.07908 0.00000 17 2S 0.06420 0.00000 -0.24552 -0.14078 0.00000 18 3PX -0.39719 0.00000 -0.20634 -0.03121 0.00000 19 3PY 0.00000 -0.27053 0.00000 0.00000 -0.39272 20 3PZ 0.02865 0.00000 0.54174 -0.28331 0.00000 21 5 H 1S 0.35582 0.05727 -0.03306 -0.07908 -0.03598 22 2S -0.03210 -0.21263 0.12276 -0.14078 -0.20059 23 3PX -0.26643 -0.02780 -0.25448 0.01560 -0.16409 24 3PY 0.07550 -0.22239 -0.02780 -0.02703 -0.10850 25 3PZ -0.01432 0.46916 -0.27087 -0.28331 0.27597 26 6 H 1S 0.35582 -0.05727 -0.03306 -0.07908 0.03598 27 2S -0.03210 0.21263 0.12276 -0.14078 0.20059 28 3PX -0.26643 0.02780 -0.25448 0.01560 0.16409 29 3PY -0.07550 -0.22239 0.02780 0.02703 -0.10850 30 3PZ -0.01432 -0.46916 -0.27087 -0.28331 -0.27597 31 7 B 1S 0.00000 0.00000 0.00000 -0.09077 0.00000 32 2S 0.00000 0.00000 0.00000 0.25133 0.00000 33 2PX -0.03459 0.00000 -0.08816 0.00000 0.00000 34 2PY 0.00000 -0.08816 0.00000 0.00000 -0.14099 35 2PZ 0.00000 0.00000 0.00000 0.64770 0.00000 36 3S 0.00000 0.00000 0.00000 2.00758 0.00000 37 3PX -0.28454 0.00000 0.29833 0.00000 0.00000 38 3PY 0.00000 0.29833 0.00000 0.00000 -0.44381 39 3PZ 0.00000 0.00000 0.00000 0.80112 0.00000 40 4XX 0.07363 0.00000 -0.00084 -0.42710 0.00000 41 4YY -0.07363 0.00000 0.00084 -0.42710 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.67572 0.00000 43 4XY 0.00000 0.00097 0.00000 0.00000 0.16247 44 4XZ -0.15748 0.00000 0.15455 0.00000 0.00000 45 4YZ 0.00000 0.15455 0.00000 0.00000 -0.45278 46 8 N 1S 0.00000 0.00000 0.00000 0.06448 0.00000 47 2S 0.00000 0.00000 0.00000 0.27942 0.00000 48 2PX -0.24233 0.00000 -0.04808 0.00000 0.00000 49 2PY 0.00000 -0.04808 0.00000 0.00000 0.04749 50 2PZ 0.00000 0.00000 0.00000 -0.09292 0.00000 51 3S 0.00000 0.00000 0.00000 -1.53144 0.00000 52 3PX 0.86452 0.00000 0.32069 0.00000 0.00000 53 3PY 0.00000 0.32069 0.00000 0.00000 0.57714 54 3PZ 0.00000 0.00000 0.00000 1.59840 0.00000 55 4XX 0.53507 0.00000 -0.08503 0.43260 0.00000 56 4YY -0.53507 0.00000 0.08503 0.43260 0.00000 57 4ZZ 0.00000 0.00000 0.00000 -0.74627 0.00000 58 4XY 0.00000 0.09819 0.00000 0.00000 0.13695 59 4XZ 0.38232 0.00000 -0.34065 0.00000 0.00000 60 4YZ 0.00000 -0.34065 0.00000 0.00000 -0.34122 46 47 48 49 50 V V V V V Eigenvalues -- 2.44336 2.44821 2.69203 2.69203 2.72453 1 1 H 1S 0.09092 0.06268 0.07671 0.00000 -0.02198 2 2S -0.32626 -0.03353 -0.37994 0.00000 0.03580 3 3PX 0.03017 -0.19315 -0.22911 0.00000 0.03661 4 3PY 0.00000 0.00000 0.00000 0.71293 0.00000 5 3PZ -0.44476 0.56955 0.33147 0.00000 0.07869 6 2 H 1S -0.04546 0.06268 -0.03836 -0.06643 -0.02198 7 2S 0.16313 -0.03353 0.18997 0.32904 0.03580 8 3PX 0.35156 0.09657 0.47742 -0.40791 -0.01830 9 3PY -0.18555 0.16727 -0.40791 0.00640 -0.03170 10 3PZ 0.22238 0.56955 -0.16574 -0.28706 0.07869 11 3 H 1S -0.04546 0.06268 -0.03836 0.06643 -0.02198 12 2S 0.16313 -0.03353 0.18997 -0.32904 0.03580 13 3PX 0.35156 0.09657 0.47742 0.40791 -0.01830 14 3PY 0.18555 -0.16727 0.40791 0.00640 0.03170 15 3PZ 0.22238 0.56955 -0.16574 0.28706 0.07869 16 4 H 1S -0.04154 -0.05074 -0.00137 0.00000 -0.00267 17 2S -0.23163 0.04803 0.24817 0.00000 -0.18838 18 3PX -0.01376 -0.02223 -0.12573 0.00000 0.27186 19 3PY 0.00000 0.00000 0.00000 0.22434 0.00000 20 3PZ 0.31866 0.01125 -0.14031 0.00000 -0.58586 21 5 H 1S 0.02077 -0.05074 0.00069 -0.00119 -0.00267 22 2S 0.11581 0.04803 -0.12408 0.21492 -0.18838 23 3PX -0.29798 0.01111 0.13682 0.15158 -0.13593 24 3PY -0.16409 -0.01925 0.15158 -0.03821 0.23543 25 3PZ -0.15933 0.01125 0.07016 -0.12151 -0.58586 26 6 H 1S 0.02077 -0.05074 0.00069 0.00119 -0.00267 27 2S 0.11581 0.04803 -0.12408 -0.21492 -0.18838 28 3PX -0.29798 0.01111 0.13682 -0.15158 -0.13593 29 3PY 0.16409 0.01925 -0.15158 -0.03821 -0.23543 30 3PZ -0.15933 0.01125 0.07016 0.12151 -0.58586 31 7 B 1S 0.00000 0.00124 0.00000 0.00000 -0.01076 32 2S 0.00000 0.23583 0.00000 0.00000 0.23239 33 2PX -0.14099 0.00000 -0.10011 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 -0.10011 0.00000 35 2PZ 0.00000 -0.06318 0.00000 0.00000 0.00353 36 3S 0.00000 -0.31121 0.00000 0.00000 0.18478 37 3PX -0.44381 0.00000 -0.37479 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.37479 0.00000 39 3PZ 0.00000 -0.42326 0.00000 0.00000 0.07108 40 4XX -0.14070 -0.20849 -0.38807 0.00000 -0.07688 41 4YY 0.14070 -0.20848 0.38807 0.00000 -0.07688 42 4ZZ 0.00000 0.38975 0.00000 0.00000 -0.21798 43 4XY 0.00000 0.00000 0.00000 0.44811 0.00000 44 4XZ -0.45278 0.00000 0.43739 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.43739 0.00000 46 8 N 1S 0.00000 -0.01391 0.00000 0.00000 -0.02853 47 2S 0.00000 -0.05289 0.00000 0.00000 0.05466 48 2PX 0.04749 0.00000 -0.11951 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.11951 0.00000 50 2PZ 0.00000 0.03546 0.00000 0.00000 -0.01467 51 3S 0.00000 0.35457 0.00000 0.00000 0.37311 52 3PX 0.57714 0.00000 -0.21957 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.21957 0.00000 54 3PZ 0.00000 -0.07113 0.00000 0.00000 0.69066 55 4XX -0.11860 0.05730 0.13121 0.00000 -0.38603 56 4YY 0.11860 0.05730 -0.13121 0.00000 -0.38603 57 4ZZ 0.00000 -0.26638 0.00000 0.00000 0.61816 58 4XY 0.00000 0.00000 0.00000 -0.15151 0.00000 59 4XZ -0.34122 0.00000 0.04795 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.04795 0.00000 51 52 53 54 55 V V V V V Eigenvalues -- 2.90678 2.90678 3.04080 3.16378 3.21913 1 1 H 1S 0.00000 -0.02871 -0.21748 0.07933 0.52782 2 2S 0.00000 0.00033 -0.37738 0.11755 0.44693 3 3PX 0.00000 -0.09844 -0.65844 0.22680 0.94212 4 3PY -0.07934 0.00000 0.00000 0.00000 0.00000 5 3PZ 0.00000 -0.19287 -0.20107 0.04029 0.18234 6 2 H 1S 0.02487 0.01436 -0.21748 0.07933 -0.26391 7 2S -0.00028 -0.00016 -0.37738 0.11755 -0.22346 8 3PX -0.00827 -0.08412 0.32922 -0.11340 0.28904 9 3PY -0.09366 -0.00827 0.57023 -0.19642 0.37706 10 3PZ 0.16703 0.09644 -0.20107 0.04029 -0.09117 11 3 H 1S -0.02487 0.01436 -0.21748 0.07933 -0.26391 12 2S 0.00028 -0.00016 -0.37738 0.11755 -0.22346 13 3PX 0.00827 -0.08412 0.32922 -0.11340 0.28904 14 3PY -0.09366 0.00827 -0.57023 0.19642 -0.37706 15 3PZ -0.16703 0.09644 -0.20107 0.04029 -0.09117 16 4 H 1S 0.00000 -0.01470 -0.11153 -0.38390 0.47130 17 2S 0.00000 0.10357 -0.11775 -0.47550 0.31507 18 3PX 0.00000 -0.05797 0.21173 0.62993 -0.56296 19 3PY 0.74282 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.43663 0.07043 0.24230 -0.14017 21 5 H 1S -0.01273 0.00735 -0.11153 -0.38390 -0.23565 22 2S 0.08970 -0.05179 -0.11775 -0.47550 -0.15753 23 3PX 0.34675 0.54262 -0.10587 -0.31496 -0.04560 24 3PY 0.14223 0.34675 0.18337 0.54554 0.29870 25 3PZ 0.37813 -0.21831 0.07043 0.24230 0.07008 26 6 H 1S 0.01273 0.00735 -0.11153 -0.38390 -0.23565 27 2S -0.08970 -0.05179 -0.11775 -0.47550 -0.15753 28 3PX -0.34675 0.54262 -0.10587 -0.31496 -0.04560 29 3PY 0.14223 -0.34675 -0.18337 -0.54554 -0.29870 30 3PZ -0.37813 -0.21831 0.07043 0.24230 0.07008 31 7 B 1S 0.00000 0.00000 -0.10228 0.02805 0.00000 32 2S 0.00000 0.00000 0.85732 -0.44598 0.00000 33 2PX 0.00000 -0.15509 0.00000 0.00000 0.81760 34 2PY -0.15509 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 -0.33369 0.25025 0.00000 36 3S 0.00000 0.00000 0.57716 0.08893 0.00000 37 3PX 0.00000 0.11842 0.00000 0.00000 0.31995 38 3PY 0.11842 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 -0.14947 0.23010 0.00000 40 4XX 0.00000 0.08292 0.21237 -0.09542 -0.67855 41 4YY 0.00000 -0.08292 0.21237 -0.09542 0.67855 42 4ZZ 0.00000 0.00000 -0.61162 0.48201 0.00000 43 4XY -0.09575 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.15164 0.00000 0.00000 -0.41108 45 4YZ -0.15164 0.00000 0.00000 0.00000 0.00000 46 8 N 1S 0.00000 0.00000 -0.08175 -0.18224 0.00000 47 2S 0.00000 0.00000 0.29069 0.76833 0.00000 48 2PX 0.00000 0.07969 0.00000 0.00000 -0.40542 49 2PY 0.07969 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.05335 0.37265 0.00000 51 3S 0.00000 0.00000 0.68372 1.61369 0.00000 52 3PX 0.00000 -0.32719 0.00000 0.00000 -0.53058 53 3PY -0.32719 0.00000 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.01298 0.65051 0.00000 55 4XX 0.00000 0.63627 -0.13507 -0.01362 -0.29215 56 4YY 0.00000 -0.63627 -0.13507 -0.01362 0.29215 57 4ZZ 0.00000 0.00000 -0.10783 -0.90152 0.00000 58 4XY -0.73471 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 -0.57719 0.00000 0.00000 -0.44270 60 4YZ -0.57719 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 V V V V V Eigenvalues -- 3.21913 3.40201 3.40202 3.63699 4.11358 1 1 H 1S 0.00000 0.00000 0.30400 0.27323 0.01563 2 2S 0.00000 0.00000 0.25298 -0.30019 0.28298 3 3PX 0.00000 0.00000 0.49925 0.24951 -0.01344 4 3PY 0.07135 0.10099 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.21280 0.06135 -0.00777 6 2 H 1S -0.45711 -0.26327 -0.15200 0.27323 0.01563 7 2S -0.38705 -0.21909 -0.12649 -0.30019 0.28298 8 3PX 0.37706 0.17245 0.20055 -0.12476 0.00672 9 3PY 0.72443 0.39968 0.17245 -0.21608 0.01164 10 3PZ -0.15791 -0.18429 -0.10640 0.06135 -0.00777 11 3 H 1S 0.45711 0.26327 -0.15200 0.27323 0.01563 12 2S 0.38705 0.21909 -0.12649 -0.30019 0.28298 13 3PX -0.37706 -0.17245 0.20055 -0.12476 0.00672 14 3PY 0.72443 0.39968 -0.17245 0.21608 -0.01164 15 3PZ 0.15791 0.18429 -0.10640 0.06135 -0.00777 16 4 H 1S 0.00000 0.00000 -0.95134 0.07973 0.41631 17 2S 0.00000 0.00000 -0.59761 -0.11612 -0.23891 18 3PX 0.00000 0.00000 0.96993 -0.08831 -0.52439 19 3PY 0.12685 -0.03140 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.39633 0.05101 -0.16670 21 5 H 1S 0.40815 -0.82389 0.47567 0.07973 0.41631 22 2S 0.27286 -0.51755 0.29881 -0.11612 -0.23891 23 3PX 0.29870 -0.43359 0.21893 0.04416 0.26220 24 3PY -0.39051 0.71960 -0.43359 -0.07648 -0.45414 25 3PZ -0.12139 0.34323 -0.19817 0.05101 -0.16669 26 6 H 1S -0.40815 0.82389 0.47567 0.07973 0.41631 27 2S -0.27286 0.51755 0.29881 -0.11612 -0.23891 28 3PX -0.29870 0.43359 0.21893 0.04416 0.26220 29 3PY -0.39051 0.71960 0.43359 0.07648 0.45414 30 3PZ 0.12139 -0.34323 -0.19817 0.05101 -0.16669 31 7 B 1S 0.00000 0.00000 0.00000 -0.47240 0.09985 32 2S 0.00000 0.00000 0.00000 3.87360 -0.62771 33 2PX 0.00000 0.00000 0.41905 0.00000 0.00000 34 2PY 0.81760 0.41905 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00305 -0.11809 36 3S 0.00000 0.00000 0.00000 1.11383 -1.69077 37 3PX 0.00000 0.00000 0.10142 0.00000 0.00000 38 3PY 0.31995 0.10142 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.04380 -0.44231 40 4XX 0.00000 0.00000 -0.44098 -2.28455 0.39147 41 4YY 0.00000 0.00000 0.44098 -2.28455 0.39147 42 4ZZ 0.00000 0.00000 0.00000 -2.04126 0.46058 43 4XY 0.78352 0.50920 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.18880 0.00000 0.00000 45 4YZ -0.41108 -0.18880 0.00000 0.00000 0.00000 46 8 N 1S 0.00000 0.00000 0.00000 -0.09123 -0.46572 47 2S 0.00000 0.00000 0.00000 0.06492 0.63500 48 2PX 0.00000 0.00000 0.71307 0.00000 0.00000 49 2PY -0.40542 0.71307 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.07321 -0.21468 51 3S 0.00000 0.00000 0.00000 0.56413 3.47947 52 3PX 0.00000 0.00000 0.95019 0.00000 0.00000 53 3PY -0.53058 0.95019 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.14945 -0.62148 55 4XX 0.00000 0.00000 0.80964 -0.36786 -1.89627 56 4YY 0.00000 0.00000 -0.80964 -0.36786 -1.89627 57 4ZZ 0.00000 0.00000 0.00000 -0.08629 -1.41082 58 4XY 0.33734 -0.93489 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.70470 0.00000 0.00000 60 4YZ -0.44270 0.70470 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.20654 2 2S 0.22934 0.25783 3 3PX 0.00619 0.00646 0.00025 4 3PY 0.00000 0.00000 0.00000 0.00006 5 3PZ 0.00314 0.00345 0.00009 0.00000 0.00007 6 2 H 1S -0.01644 -0.03125 0.00160 0.00259 -0.00093 7 2S -0.03125 -0.04678 0.00111 0.00302 -0.00132 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 -0.00132 0.00001 0.00005 -0.00001 11 3 H 1S -0.01644 -0.03125 0.00160 -0.00259 -0.00093 12 2S -0.03125 -0.04678 0.00111 -0.00302 -0.00132 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 -0.00132 0.00001 -0.00005 -0.00001 16 4 H 1S 0.02519 0.03578 0.00039 0.00000 0.00012 17 2S 0.04208 0.05155 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 -0.01227 -0.01156 -0.00035 -0.00019 -0.00038 22 2S -0.00545 -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 -0.01227 -0.01156 -0.00035 0.00019 -0.00038 27 2S -0.00545 -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 -0.06005 -0.04275 -0.00297 0.00000 -0.00068 32 2S 0.09405 0.08606 0.00564 0.00000 0.00129 33 2PX -0.20549 -0.23999 -0.00422 0.00000 -0.00376 34 2PY 0.00000 0.00000 0.00000 0.00415 0.00000 35 2PZ -0.04902 -0.05703 -0.00162 0.00000 0.00081 36 3S 0.06889 0.06378 0.00385 0.00000 0.00069 37 3PX -0.08545 -0.09998 -0.00176 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 -0.00641 -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 0.00815 0.00975 -0.00010 0.00000 -0.00053 47 2S -0.02125 -0.02470 0.00008 0.00000 0.00102 48 2PX 0.01912 0.02661 0.00036 0.00000 0.00013 49 2PY 0.00000 0.00000 0.00000 0.00012 0.00000 50 2PZ 0.02694 0.05311 -0.00100 0.00000 -0.00270 51 3S -0.04546 -0.05224 -0.00080 0.00000 0.00133 52 3PX 0.00247 0.00506 0.00004 0.00000 -0.00007 53 3PY 0.00000 0.00000 0.00000 0.00021 0.00000 54 3PZ 0.02120 0.03798 -0.00049 0.00000 -0.00176 55 4XX 0.00199 0.00259 0.00000 0.00000 0.00002 56 4YY -0.00303 -0.00351 -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 0.00785 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 0.20654 7 2S 0.22934 0.25783 8 3PX -0.00309 -0.00323 0.00011 9 3PY -0.00536 -0.00560 0.00008 0.00020 10 3PZ 0.00314 0.00345 -0.00005 -0.00008 0.00007 11 3 H 1S -0.01644 -0.03125 0.00144 -0.00268 -0.00093 12 2S -0.03125 -0.04678 0.00206 -0.00247 -0.00132 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 -0.00132 0.00004 -0.00003 -0.00001 16 4 H 1S -0.01227 -0.01156 0.00001 0.00040 -0.00038 17 2S -0.00545 -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 -0.01227 -0.01156 0.00034 0.00021 -0.00038 22 2S -0.00545 -0.00603 0.00038 -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 0.02519 0.03578 -0.00020 -0.00034 0.00012 27 2S 0.04208 0.05155 -0.00046 -0.00080 0.00025 28 3PX 0.00004 0.00028 0.00000 0.00000 0.00000 29 3PY 0.00007 0.00049 0.00000 0.00000 -0.00001 30 3PZ 0.00250 0.00328 -0.00001 -0.00001 -0.00004 31 7 B 1S -0.06005 -0.04275 0.00149 0.00258 -0.00068 32 2S 0.09405 0.08606 -0.00282 -0.00489 0.00129 33 2PX 0.10275 0.12000 0.00205 -0.00363 0.00188 34 2PY 0.17796 0.20784 -0.00363 -0.00213 0.00326 35 2PZ -0.04902 -0.05703 0.00081 0.00140 0.00081 36 3S 0.06889 0.06378 -0.00193 -0.00334 0.00069 37 3PX 0.04273 0.04999 0.00084 -0.00150 0.00078 38 3PY 0.07400 0.08659 -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 -0.00641 -0.00760 0.00010 0.00017 0.00012 43 4XY 0.01145 0.01338 -0.00023 -0.00014 0.00021 44 4XZ -0.00147 -0.00175 -0.00002 0.00005 -0.00003 45 4YZ -0.00255 -0.00304 0.00005 0.00003 -0.00004 46 8 N 1S 0.00815 0.00975 0.00005 0.00009 -0.00053 47 2S -0.02125 -0.02470 -0.00004 -0.00007 0.00102 48 2PX -0.00956 -0.01330 0.00018 0.00011 -0.00006 49 2PY -0.01656 -0.02304 0.00011 0.00030 -0.00011 50 2PZ 0.02694 0.05311 0.00050 0.00087 -0.00270 51 3S -0.04546 -0.05224 0.00040 0.00069 0.00133 52 3PX -0.00124 -0.00253 0.00016 -0.00007 0.00003 53 3PY -0.00214 -0.00438 -0.00007 0.00008 0.00006 54 3PZ 0.02120 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 0.00305 -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 0.20654 12 2S 0.22934 0.25783 13 3PX -0.00309 -0.00323 0.00011 14 3PY 0.00536 0.00560 -0.00008 0.00020 15 3PZ 0.00314 0.00345 -0.00005 0.00008 0.00007 16 4 H 1S -0.01227 -0.01156 0.00001 -0.00040 -0.00038 17 2S -0.00545 -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 0.02519 0.03578 -0.00020 0.00034 0.00012 22 2S 0.04208 0.05155 -0.00046 0.00080 0.00025 23 3PX 0.00004 0.00028 0.00000 0.00000 0.00000 24 3PY -0.00007 -0.00049 0.00000 0.00000 0.00001 25 3PZ 0.00250 0.00328 -0.00001 0.00001 -0.00004 26 6 H 1S -0.01227 -0.01156 0.00034 -0.00021 -0.00038 27 2S -0.00545 -0.00603 0.00038 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 -0.06005 -0.04275 0.00149 -0.00258 -0.00068 32 2S 0.09405 0.08606 -0.00282 0.00489 0.00129 33 2PX 0.10275 0.12000 0.00205 0.00363 0.00188 34 2PY -0.17796 -0.20784 0.00363 -0.00213 -0.00326 35 2PZ -0.04902 -0.05703 0.00081 -0.00140 0.00081 36 3S 0.06889 0.06378 -0.00193 0.00334 0.00069 37 3PX 0.04273 0.04999 0.00084 0.00150 0.00078 38 3PY -0.07400 -0.08659 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 -0.00641 -0.00760 0.00010 -0.00017 0.00012 43 4XY -0.01145 -0.01338 0.00023 -0.00014 -0.00021 44 4XZ -0.00147 -0.00175 -0.00002 -0.00005 -0.00003 45 4YZ 0.00255 0.00304 -0.00005 0.00003 0.00004 46 8 N 1S 0.00815 0.00975 0.00005 -0.00009 -0.00053 47 2S -0.02125 -0.02470 -0.00004 0.00007 0.00102 48 2PX -0.00956 -0.01330 0.00018 -0.00011 -0.00006 49 2PY 0.01656 0.02304 -0.00011 0.00030 0.00011 50 2PZ 0.02694 0.05311 0.00050 -0.00087 -0.00270 51 3S -0.04546 -0.05224 0.00040 -0.00069 0.00133 52 3PX -0.00124 -0.00253 0.00016 0.00007 0.00003 53 3PY 0.00214 0.00438 0.00007 0.00008 -0.00006 54 3PZ 0.02120 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 -0.00305 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 0.20934 17 2S 0.10665 0.06746 18 3PX -0.01143 -0.00425 0.00095 19 3PY 0.00000 0.00000 0.00000 0.00030 20 3PZ -0.00285 -0.00007 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 0.00694 0.00284 -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 0.00694 0.00284 -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 -0.00795 0.00523 0.00059 0.00000 -0.00112 33 2PX -0.02363 -0.03756 -0.00007 0.00000 -0.00231 34 2PY 0.00000 0.00000 0.00000 -0.00013 0.00000 35 2PZ -0.01760 -0.03266 0.00075 0.00000 -0.00633 36 3S -0.01427 0.00646 0.00180 0.00000 0.00049 37 3PX -0.02184 -0.02250 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 0.00480 0.00309 -0.00015 0.00000 -0.00007 45 4YZ 0.00000 0.00000 0.00000 0.00020 0.00000 46 8 N 1S -0.05041 0.00128 0.00727 0.00000 0.00343 47 2S 0.10510 -0.00622 -0.01478 0.00000 -0.00734 48 2PX 0.28074 0.16298 -0.00941 0.00000 -0.00615 49 2PY 0.00000 0.00000 0.00000 0.01230 0.00000 50 2PZ 0.10057 0.07385 -0.00938 0.00000 0.01330 51 3S 0.09450 -0.02106 -0.01407 0.00000 -0.01001 52 3PX 0.14180 0.08148 -0.00479 0.00000 -0.00321 53 3PY 0.00000 0.00000 0.00000 0.00624 0.00000 54 3PZ 0.05935 0.04808 -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 -0.00169 0.00092 0.00026 0.00000 0.00024 58 4XY 0.00000 0.00000 0.00000 -0.00037 0.00000 59 4XZ 0.01276 0.00822 -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 0.20934 22 2S 0.10665 0.06746 23 3PX 0.00571 0.00213 0.00046 24 3PY -0.00990 -0.00368 -0.00028 0.00079 25 3PZ -0.00285 -0.00007 -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 -0.00795 0.00523 -0.00029 0.00051 -0.00112 33 2PX 0.01181 0.01878 -0.00012 -0.00003 0.00116 34 2PY -0.02046 -0.03253 -0.00003 -0.00008 -0.00200 35 2PZ -0.01760 -0.03266 -0.00038 0.00065 -0.00633 36 3S -0.01427 0.00646 -0.00090 0.00156 0.00049 37 3PX 0.01092 0.01125 -0.00034 -0.00042 0.00034 38 3PY -0.01891 -0.01949 -0.00042 0.00014 -0.00060 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 -0.00269 -0.00004 0.00001 -0.00011 44 4XZ -0.00240 -0.00155 0.00011 0.00015 0.00003 45 4YZ 0.00415 0.00268 0.00015 -0.00006 -0.00006 46 8 N 1S -0.05041 0.00128 -0.00364 0.00630 0.00343 47 2S 0.10510 -0.00622 0.00739 -0.01280 -0.00734 48 2PX -0.14037 -0.08149 0.00687 0.00940 0.00307 49 2PY 0.24313 0.14114 0.00940 -0.00399 -0.00532 50 2PZ 0.10057 0.07385 0.00469 -0.00813 0.01330 51 3S 0.09450 -0.02106 0.00703 -0.01218 -0.01001 52 3PX -0.07090 -0.04074 0.00349 0.00478 0.00160 53 3PY 0.12280 0.07056 0.00478 -0.00203 -0.00278 54 3PZ 0.05935 0.04808 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 -0.00169 0.00092 -0.00013 0.00023 0.00024 58 4XY -0.00755 -0.00462 -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 0.20934 27 2S 0.10665 0.06746 28 3PX 0.00571 0.00213 0.00046 29 3PY 0.00990 0.00368 0.00028 0.00079 30 3PZ -0.00285 -0.00007 -0.00008 -0.00013 0.00048 31 7 B 1S 0.00608 0.00089 0.00033 0.00058 0.00056 32 2S -0.00795 0.00523 -0.00029 -0.00051 -0.00112 33 2PX 0.01181 0.01878 -0.00012 0.00003 0.00116 34 2PY 0.02046 0.03253 0.00003 -0.00008 0.00200 35 2PZ -0.01760 -0.03266 -0.00038 -0.00065 -0.00633 36 3S -0.01427 0.00646 -0.00090 -0.00156 0.00049 37 3PX 0.01092 0.01125 -0.00034 0.00042 0.00034 38 3PY 0.01891 0.01949 0.00042 0.00014 0.00060 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 0.00269 0.00004 0.00001 0.00011 44 4XZ -0.00240 -0.00155 0.00011 -0.00015 0.00003 45 4YZ -0.00415 -0.00268 -0.00015 -0.00006 0.00006 46 8 N 1S -0.05041 0.00128 -0.00364 -0.00630 0.00343 47 2S 0.10510 -0.00622 0.00739 0.01280 -0.00734 48 2PX -0.14037 -0.08149 0.00687 -0.00940 0.00307 49 2PY -0.24313 -0.14114 -0.00940 -0.00399 0.00532 50 2PZ 0.10057 0.07385 0.00469 0.00813 0.01330 51 3S 0.09450 -0.02106 0.00703 0.01218 -0.01001 52 3PX -0.07090 -0.04074 0.00349 -0.00478 0.00160 53 3PY -0.12280 -0.07056 -0.00478 -0.00203 0.00278 54 3PZ 0.05935 0.04808 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 -0.00169 0.00092 -0.00013 -0.00023 0.00024 58 4XY 0.00755 0.00462 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 2.04322 32 2S 0.00083 0.18003 33 2PX 0.00000 0.00000 0.28483 34 2PY 0.00000 0.00000 0.00000 0.28483 35 2PZ 0.02176 -0.03801 0.00000 0.00000 0.12491 36 3S -0.12657 0.11575 0.00000 0.00000 -0.04469 37 3PX 0.00000 0.00000 0.11760 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.11760 0.00000 39 3PZ 0.00331 -0.01111 0.00000 0.00000 0.02459 40 4XX -0.02049 0.00301 -0.01579 0.00000 -0.00911 41 4YY -0.02049 0.00301 0.01579 0.00000 -0.00911 42 4ZZ -0.01633 -0.00544 0.00000 0.00000 0.01749 43 4XY 0.00000 0.00000 0.00000 0.01824 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 -0.04213 47 2S -0.00835 0.00524 0.00000 0.00000 0.09612 48 2PX 0.00000 0.00000 -0.00690 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00690 0.00000 50 2PZ 0.05019 -0.05952 0.00000 0.00000 -0.23131 51 3S 0.00630 -0.01657 0.00000 0.00000 0.15153 52 3PX 0.00000 0.00000 0.00653 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00653 0.00000 54 3PZ 0.02570 -0.03378 0.00000 0.00000 -0.15513 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 -0.01004 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.01004 0.00000 36 37 38 39 40 36 3S 0.08842 37 3PX 0.00000 0.04948 38 3PY 0.00000 0.00000 0.04948 39 3PZ -0.00963 0.00000 0.00000 0.00549 40 4XX 0.00461 -0.00660 0.00000 -0.00176 0.00172 41 4YY 0.00461 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 -0.04284 0.00000 0.00000 0.00470 -0.00738 48 2PX 0.00000 -0.02441 0.00000 0.00000 0.00224 49 2PY 0.00000 0.00000 -0.02441 0.00000 0.00000 50 2PZ -0.01640 0.00000 0.00000 -0.04912 0.01547 51 3S -0.06513 0.00000 0.00000 0.01608 -0.01145 52 3PX 0.00000 -0.00826 0.00000 0.00000 0.00058 53 3PY 0.00000 0.00000 -0.00826 0.00000 0.00000 54 3PZ -0.00485 0.00000 0.00000 -0.03223 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 0.00207 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 -0.00804 0.00000 0.00000 0.00000 47 2S -0.00738 0.01971 0.00000 0.00000 0.00000 48 2PX -0.00224 0.00000 0.00000 0.00809 0.00000 49 2PY 0.00000 0.00000 -0.00259 0.00000 0.00809 50 2PZ 0.01547 -0.03038 0.00000 0.00000 0.00000 51 3S -0.01145 0.02724 0.00000 0.00000 0.00000 52 3PX -0.00058 0.00000 0.00000 0.00398 0.00000 53 3PY 0.00000 0.00000 -0.00067 0.00000 0.00398 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 0.39924 48 2PX 0.00000 0.00000 0.50009 49 2PY 0.00000 0.00000 0.00000 0.50009 50 2PZ 0.02364 -0.05711 0.00000 0.00000 0.60312 51 3S -0.19349 0.43041 0.00000 0.00000 -0.15963 52 3PX 0.00000 0.00000 0.25383 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.25383 0.00000 54 3PZ 0.02279 -0.05666 0.00000 0.00000 0.39009 55 4XX -0.01283 -0.00810 0.01310 0.00000 -0.00027 56 4YY -0.01283 -0.00810 -0.01310 0.00000 -0.00027 57 4ZZ -0.01262 -0.00968 0.00000 0.00000 0.00471 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 0.48837 52 3PX 0.00000 0.12919 53 3PY 0.00000 0.00000 0.12919 54 3PZ -0.12504 0.00000 0.00000 0.25345 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 -0.01139 0.00000 0.00000 0.00364 0.00026 58 4XY 0.00000 0.00000 -0.00756 0.00000 0.00000 59 4XZ 0.00000 0.01058 0.00000 0.00000 0.00066 60 4YZ 0.00000 0.00000 0.01058 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 0.20654 2 2S 0.15097 0.25783 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 0.00020 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 0.00020 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 -0.00450 -0.00010 0.00000 -0.00001 32 2S 0.02553 0.04452 0.00131 0.00000 0.00008 33 2PX 0.07810 0.08397 0.00118 0.00000 0.00041 34 2PY 0.00000 0.00000 0.00000 0.00058 0.00000 35 2PZ 0.00485 0.00520 0.00018 0.00000 0.00009 36 3S 0.02294 0.04354 0.00048 0.00000 0.00002 37 3PX 0.03797 0.06020 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 0.00688 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 -0.00143 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 -0.00261 0.00000 0.00000 0.00000 51 3S -0.00159 -0.00921 -0.00001 0.00000 0.00004 52 3PX -0.00013 -0.00079 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 0.20654 7 2S 0.15097 0.25783 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 -0.00450 -0.00002 -0.00007 -0.00001 32 2S 0.02553 0.04452 0.00033 0.00098 0.00008 33 2PX 0.01953 0.02099 0.00007 0.00066 0.00010 34 2PY 0.05858 0.06298 0.00066 0.00037 0.00031 35 2PZ 0.00485 0.00520 0.00004 0.00013 0.00009 36 3S 0.02294 0.04354 0.00012 0.00036 0.00002 37 3PX 0.00949 0.01505 0.00010 0.00012 0.00002 38 3PY 0.02848 0.04515 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 -0.00143 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 -0.00261 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 0.20654 12 2S 0.15097 0.25783 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 -0.00450 -0.00002 -0.00007 -0.00001 32 2S 0.02553 0.04452 0.00033 0.00098 0.00008 33 2PX 0.01953 0.02099 0.00007 0.00066 0.00010 34 2PY 0.05858 0.06298 0.00066 0.00037 0.00031 35 2PZ 0.00485 0.00520 0.00004 0.00013 0.00009 36 3S 0.02294 0.04354 0.00012 0.00036 0.00002 37 3PX 0.00949 0.01505 0.00010 0.00012 0.00002 38 3PY 0.02848 0.04515 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 -0.00143 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 -0.00261 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 0.20934 17 2S 0.07021 0.06746 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 -0.00247 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 -0.00445 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 0.02710 -0.00263 0.00441 0.00000 0.00084 48 2PX 0.08491 0.02964 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 0.03830 -0.01479 0.00280 0.00000 0.00077 52 3PX 0.07324 0.04090 0.00017 0.00000 0.00034 53 3PY 0.00000 0.00000 0.00000 0.00150 0.00000 54 3PZ 0.01178 0.00928 0.00056 0.00000 0.00178 55 4XX 0.00245 0.00198 -0.00002 0.00000 0.00001 56 4YY -0.00141 -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 0.20934 22 2S 0.07021 0.06746 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 -0.00334 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 0.02710 -0.00263 0.00110 0.00331 0.00084 48 2PX 0.02123 0.00741 0.00022 0.00188 0.00027 49 2PY 0.06368 0.02223 0.00188 0.00079 0.00082 50 2PZ 0.01169 0.00516 0.00042 0.00125 0.00105 51 3S 0.03830 -0.01479 0.00070 0.00210 0.00077 52 3PX 0.01831 0.01023 0.00060 0.00057 0.00009 53 3PY 0.05493 0.03068 0.00057 -0.00007 0.00026 54 3PZ 0.01178 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 0.20934 27 2S 0.07021 0.06746 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 -0.00334 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 0.02710 -0.00263 0.00110 0.00331 0.00084 48 2PX 0.02123 0.00741 0.00022 0.00188 0.00027 49 2PY 0.06368 0.02223 0.00188 0.00079 0.00082 50 2PZ 0.01169 0.00516 0.00042 0.00125 0.00105 51 3S 0.03830 -0.01479 0.00070 0.00210 0.00077 52 3PX 0.01831 0.01023 0.00060 0.00057 0.00009 53 3PY 0.05493 0.03068 0.00057 -0.00007 0.00026 54 3PZ 0.01178 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 2.04322 32 2S 0.00018 0.18003 33 2PX 0.00000 0.00000 0.28483 34 2PY 0.00000 0.00000 0.00000 0.28483 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.12491 36 3S -0.02515 0.09813 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07334 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07334 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 -0.00095 47 2S -0.00001 0.00050 0.00000 0.00000 0.01638 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 0.00730 0.00000 0.00000 0.04455 51 3S 0.00025 -0.00444 0.00000 0.00000 0.04504 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 0.01609 0.00000 0.00000 0.05584 55 4XX 0.00000 -0.00010 0.00000 0.00000 -0.00010 56 4YY 0.00000 -0.00010 0.00000 0.00000 -0.00010 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 0.08842 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 -0.00896 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 0.00656 -0.00049 51 3S -0.02820 0.00000 0.00000 0.00978 -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 0.00228 0.00000 0.00000 0.00778 -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 0.00361 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 0.00745 0.00000 0.00000 0.00000 51 3S -0.00170 0.00848 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 0.39924 48 2PX 0.00000 0.00000 0.50009 49 2PY 0.00000 0.00000 0.00000 0.50009 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.60312 51 3S -0.03325 0.33379 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.13181 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.13181 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.20257 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 0.48837 52 3PX 0.00000 0.12919 53 3PY 0.00000 0.00000 0.12919 54 3PZ 0.00000 0.00000 0.00000 0.25345 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 0.52254 2 2S 0.58880 3 3PX 0.00364 4 3PY 0.00108 5 3PZ 0.00090 6 2 H 1S 0.52254 7 2S 0.58880 8 3PX 0.00172 9 3PY 0.00300 10 3PZ 0.00090 11 3 H 1S 0.52254 12 2S 0.58880 13 3PX 0.00172 14 3PY 0.00300 15 3PZ 0.00090 16 4 H 1S 0.50809 17 2S 0.16566 18 3PX 0.01324 19 3PY 0.00416 20 3PZ 0.00657 21 5 H 1S 0.50809 22 2S 0.16566 23 3PX 0.00643 24 3PY 0.01097 25 3PZ 0.00657 26 6 H 1S 0.50809 27 2S 0.16566 28 3PX 0.00643 29 3PY 0.01097 30 3PZ 0.00657 31 7 B 1S 1.99158 32 2S 0.51486 33 2PX 0.60246 34 2PY 0.60246 35 2PZ 0.31549 36 3S 0.33487 37 3PX 0.25531 38 3PY 0.25531 39 3PZ 0.04271 40 4XX 0.01262 41 4YY 0.01262 42 4ZZ 0.00905 43 4XY 0.00958 44 4XZ 0.00281 45 4YZ 0.00281 46 8 N 1S 1.99170 47 2S 0.78803 48 2PX 0.80885 49 2PY 0.80885 50 2PZ 0.92311 51 3S 0.84733 52 3PX 0.43251 53 3PY 0.43251 54 3PZ 0.57276 55 4XX -0.01099 56 4YY -0.01099 57 4ZZ -0.01310 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 0.766687 -0.020034 -0.020034 0.003405 -0.001442 -0.001442 2 H -0.020034 0.766687 -0.020034 -0.001442 -0.001442 0.003405 3 H -0.020034 -0.020034 0.766687 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.418944 -0.021358 -0.021358 5 H -0.001442 -0.001442 0.003405 -0.021358 0.418944 -0.021358 6 H -0.001442 0.003405 -0.001442 -0.021358 -0.021358 0.418944 7 B 0.417381 0.417381 0.417381 -0.017553 -0.017553 -0.017553 8 N -0.027571 -0.027571 -0.027571 0.338531 0.338531 0.338531 7 8 1 H 0.417381 -0.027571 2 H 0.417381 -0.027571 3 H 0.417381 -0.027571 4 H -0.017553 0.338531 5 H -0.017553 0.338531 6 H -0.017553 0.338531 7 B 3.582081 0.182972 8 N 0.182972 6.475572 Mulliken charges: 1 1 H -0.116950 2 H -0.116950 3 H -0.116950 4 H 0.302272 5 H 0.302272 6 H 0.302272 7 B 0.035463 8 N -0.591428 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315387 8 N 0.315387 APT charges: 1 1 H -0.235327 2 H -0.235329 3 H -0.235329 4 H 0.180649 5 H 0.180649 6 H 0.180649 7 B 0.527373 8 N -0.363334 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178611 8 N 0.178614 Electronic spatial extent (au): = 117.9164 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5647 Tot= 5.5647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5736 YY= -15.5736 ZZ= -16.1084 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1783 YY= 0.1783 ZZ= -0.3566 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5915 YYY= 0.0000 ZZZ= 18.3854 XYY= -1.5915 XXY= 0.0000 XXZ= 8.1061 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1061 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2847 YYYY= -34.2847 ZZZZ= -106.6761 XXXY= 0.0000 XXXZ= 0.7837 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4282 XXZZ= -23.5140 YYZZ= -23.5140 XXYZ= 0.0000 YYXZ= -0.7837 ZZXY= 0.0000 N-N= 4.044272047566D+01 E-N=-2.729731776384D+02 KE= 8.236809116829D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413397 21.956794 2 O -6.674532 10.799424 3 O -0.947460 1.854209 4 O -0.547906 1.348041 5 O -0.547906 1.348041 6 O -0.503825 1.216785 7 O -0.346827 1.214009 8 O -0.267000 0.723371 9 O -0.267000 0.723371 10 V 0.028158 1.063379 11 V 0.105844 1.055970 12 V 0.105845 1.055971 13 V 0.185771 1.078447 14 V 0.220702 0.666478 15 V 0.220702 0.666479 16 V 0.249686 1.207342 17 V 0.454987 1.389579 18 V 0.454987 1.389578 19 V 0.478580 1.641710 20 V 0.652916 1.724232 21 V 0.652916 1.724231 22 V 0.668598 2.061042 23 V 0.788841 2.227988 24 V 0.801403 2.818146 25 V 0.801403 2.818146 26 V 0.887430 2.303196 27 V 0.956648 2.076355 28 V 0.956648 2.076355 29 V 0.999667 2.325889 30 V 1.184943 2.115847 31 V 1.184943 2.115847 32 V 1.441652 2.589010 33 V 1.549161 2.505878 34 V 1.549161 2.505878 35 V 1.661028 2.852344 36 V 1.761033 2.730433 37 V 1.761033 2.730433 38 V 2.005195 2.906644 39 V 2.086596 2.772374 40 V 2.181083 3.442097 41 V 2.181083 3.442097 42 V 2.270495 3.109658 43 V 2.270495 3.109658 44 V 2.294563 3.615111 45 V 2.443363 3.302161 46 V 2.443363 3.302161 47 V 2.448209 3.174781 48 V 2.692028 3.490744 49 V 2.692028 3.490744 50 V 2.724533 3.722105 51 V 2.906783 3.974478 52 V 2.906783 3.974478 53 V 3.040799 4.391874 54 V 3.163782 5.631180 55 V 3.219125 4.594406 56 V 3.219125 4.594406 57 V 3.402015 5.213064 58 V 3.402015 5.213064 59 V 3.636987 7.739627 60 V 4.113581 9.217077 Total kinetic energy from orbitals= 8.236809116829D+01 Exact polarizability: 24.102 0.000 24.102 0.000 0.000 22.944 Approx polarizability: 31.233 0.000 31.233 0.000 0.000 26.332 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: BH3NH3 Freq 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) 1.05825 0.04401 2 H 1 S Ryd( 2S) 0.00014 0.80212 3 H 1 px Ryd( 2p) 0.00029 2.90416 4 H 1 py Ryd( 2p) 0.00001 2.33179 5 H 1 pz Ryd( 2p) 0.00008 2.33638 6 H 2 S Val( 1S) 1.05825 0.04401 7 H 2 S Ryd( 2S) 0.00014 0.80212 8 H 2 px Ryd( 2p) 0.00008 2.47488 9 H 2 py Ryd( 2p) 0.00022 2.76107 10 H 2 pz Ryd( 2p) 0.00008 2.33638 11 H 3 S Val( 1S) 1.05825 0.04401 12 H 3 S Ryd( 2S) 0.00014 0.80212 13 H 3 px Ryd( 2p) 0.00008 2.47488 14 H 3 py Ryd( 2p) 0.00022 2.76107 15 H 3 pz Ryd( 2p) 0.00008 2.33638 16 H 4 S Val( 1S) 0.56152 0.09989 17 H 4 S Ryd( 2S) 0.00110 0.55194 18 H 4 px Ryd( 2p) 0.00056 2.91496 19 H 4 py Ryd( 2p) 0.00022 2.29808 20 H 4 pz Ryd( 2p) 0.00031 2.37510 21 H 5 S Val( 1S) 0.56152 0.09989 22 H 5 S Ryd( 2S) 0.00110 0.55194 23 H 5 px Ryd( 2p) 0.00031 2.45230 24 H 5 py Ryd( 2p) 0.00048 2.76074 25 H 5 pz Ryd( 2p) 0.00031 2.37510 26 H 6 S Val( 1S) 0.56152 0.09989 27 H 6 S Ryd( 2S) 0.00110 0.55194 28 H 6 px Ryd( 2p) 0.00031 2.45230 29 H 6 py Ryd( 2p) 0.00048 2.76074 30 H 6 pz Ryd( 2p) 0.00031 2.37510 31 B 7 S Cor( 1S) 1.99948 -6.58885 32 B 7 S Val( 2S) 0.85080 0.04309 33 B 7 S Ryd( 3S) 0.00019 0.80494 34 B 7 S Ryd( 4S) 0.00001 3.57320 35 B 7 px Val( 2p) 0.95401 0.11562 36 B 7 px Ryd( 3p) 0.00097 0.44947 37 B 7 py Val( 2p) 0.95401 0.11562 38 B 7 py Ryd( 3p) 0.00097 0.44947 39 B 7 pz Val( 2p) 0.40543 0.09585 40 B 7 pz Ryd( 3p) 0.00133 0.48330 41 B 7 dxy Ryd( 3d) 0.00093 1.98476 42 B 7 dxz Ryd( 3d) 0.00008 1.70369 43 B 7 dyz Ryd( 3d) 0.00008 1.70369 44 B 7 dx2y2 Ryd( 3d) 0.00093 1.98476 45 B 7 dz2 Ryd( 3d) 0.00143 1.93905 46 N 8 S Cor( 1S) 1.99973 -14.26080 47 N 8 S Val( 2S) 1.43832 -0.67179 48 N 8 S Ryd( 3S) 0.00104 1.39036 49 N 8 S Ryd( 4S) 0.00000 3.83690 50 N 8 px Val( 2p) 1.44429 -0.27994 51 N 8 px Ryd( 3p) 0.00046 0.76245 52 N 8 py Val( 2p) 1.44429 -0.27994 53 N 8 py Ryd( 3p) 0.00046 0.76245 54 N 8 pz Val( 2p) 1.62709 -0.30117 55 N 8 pz Ryd( 3p) 0.00337 0.79990 56 N 8 dxy Ryd( 3d) 0.00029 2.38764 57 N 8 dxz Ryd( 3d) 0.00111 2.16257 58 N 8 dyz Ryd( 3d) 0.00111 2.16257 59 N 8 dx2y2 Ryd( 3d) 0.00029 2.38764 60 N 8 dz2 Ryd( 3d) 0.00004 2.30110 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05877 0.00000 1.05825 0.00052 1.05877 H 2 -0.05877 0.00000 1.05825 0.00052 1.05877 H 3 -0.05877 0.00000 1.05825 0.00052 1.05877 H 4 0.43628 0.00000 0.56152 0.00219 0.56372 H 5 0.43628 0.00000 0.56152 0.00219 0.56372 H 6 0.43628 0.00000 0.56152 0.00219 0.56372 B 7 -0.17065 1.99948 3.16425 0.00692 5.17065 N 8 -0.96191 1.99973 5.95399 0.00818 7.96191 ======================================================================= * 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 17.95495 0.04505 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95575 ( 99.684% of 14) ================== ============================ Total Lewis 17.95495 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03583 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04505 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99084) BD ( 1) H 1 - B 7 ( 53.12%) 0.7289* H 1 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0162 0.0000 0.0080 ( 46.88%) 0.6847* 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. (1.99084) BD ( 1) H 2 - B 7 ( 53.12%) 0.7289* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0081 -0.0140 0.0080 ( 46.88%) 0.6847* 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 -0.0034 -0.0127 -0.0157 3. (1.99084) BD ( 1) H 3 - B 7 ( 53.12%) 0.7289* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0081 0.0140 0.0080 ( 46.88%) 0.6847* 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 0.0034 -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 -0.0048 ( 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 0.0046 0.0000 0.0198 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 -0.0048 ( 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 0.0046 -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 -0.0048 ( 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 0.0046 0.0098 -0.0099 -0.0172 -0.0057 -0.0021 7. (1.99380) BD ( 1) B 7 - N 8 ( 18.12%) 0.4257* B 7 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) -0.0001 -0.3931 0.0205 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.9175 -0.0262 0.0000 0.0000 0.0000 0.0000 -0.0507 ( 81.88%) 0.9049* N 8 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) -0.0001 -0.5942 -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( 97.96%)p 0.02( 2.04%) -0.0007 0.9897 -0.0347 0.0000 0.1386 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( 1.93%)p50.85( 98.07%) 14. (0.00014) RY*( 1) H 2 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9897 0.0173 0.0300 0.1386 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( 1.93%)p50.85( 98.07%) 18. (0.00014) RY*( 1) H 3 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9897 0.0173 -0.0300 0.1386 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( 1.93%)p50.85( 98.07%) 22. (0.00119) RY*( 1) H 4 s( 91.18%)p 0.10( 8.82%) 0.0016 0.9549 -0.0416 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 0.2971 0.1386 0.0000 -0.9447 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%) 0.0016 0.9549 0.0208 -0.0360 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 0.2971 -0.0693 0.1200 -0.9447 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%) 0.0016 0.9549 0.0208 0.0360 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 0.2971 -0.0693 -0.1200 -0.9447 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 0.2438 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 0.2438 0.0000 0.0000 36. (0.00067) RY*( 3) B 7 s( 1.85%)p50.69( 93.54%)d 2.50( 4.62%) 0.0000 0.0148 -0.0568 0.1225 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( 98.40%)p 0.02( 1.60%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) B 7 s( 0.00%)p 1.00( 1.81%)d54.29( 98.19%) 40. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 6.04%)d15.54( 93.96%) 41. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 5.84%)d16.11( 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 6.80( 5.07%)d99.99( 94.18%) 44. (0.00047) RY*( 1) N 8 s( 59.93%)p 0.63( 37.71%)d 0.04( 2.36%) 0.0000 -0.0191 0.7732 -0.0317 0.0000 0.0000 0.0000 0.0000 0.0350 0.6131 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 -0.0257 -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 -0.0257 -0.0560 0.0000 0.0000 -0.2205 0.0000 0.9734 0.0000 0.0000 47. (0.00003) RY*( 4) N 8 s( 38.61%)p 1.59( 61.33%)d 0.00( 0.06%) 48. (0.00000) RY*( 5) N 8 s( 99.67%)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%)d52.65( 97.57%) 54. (0.00206) BD*( 1) H 1 - B 7 ( 46.88%) 0.6847* H 1 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0162 0.0000 -0.0080 ( 53.12%) -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 ( 46.88%) 0.6847* H 2 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0081 0.0140 -0.0080 ( 53.12%) -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 0.0034 0.0127 0.0157 56. (0.00206) BD*( 1) H 3 - B 7 ( 46.88%) 0.6847* H 3 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0081 -0.0140 -0.0080 ( 53.12%) -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 -0.0034 0.0127 0.0157 57. (0.00813) 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 -0.0048 ( 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 0.0046 0.0000 0.0198 0.0000 0.0114 -0.0021 58. (0.00813) 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 -0.0048 ( 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 0.0046 -0.0098 -0.0099 0.0172 -0.0057 -0.0021 59. (0.00813) 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 -0.0048 ( 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 0.0046 0.0098 -0.0099 -0.0172 -0.0057 -0.0021 60. (0.00525) BD*( 1) B 7 - N 8 ( 81.88%) 0.9049* B 7 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) -0.0001 -0.3931 0.0205 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.9175 -0.0262 0.0000 0.0000 0.0000 0.0000 -0.0507 ( 18.12%) -0.4257* N 8 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) -0.0001 -0.5942 -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 0.52 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 1.99084 -0.33984 57(v),60(g) 2. BD ( 1) H 2 - B 7 1.99084 -0.33984 59(v),60(g) 3. BD ( 1) H 3 - B 7 1.99084 -0.33984 58(v),60(g) 4. BD ( 1) H 4 - N 8 1.99648 -0.67484 60(g),34(v) 5. BD ( 1) H 5 - N 8 1.99648 -0.67484 60(g) 6. BD ( 1) H 6 - N 8 1.99648 -0.67484 60(g) 7. BD ( 1) B 7 - N 8 1.99380 -0.59805 57(g),58(g),59(g),22(v) 26(v),30(v) 8. CR ( 1) B 7 1.99947 -6.58891 60(g) 9. CR ( 1) N 8 1.99973 -14.26067 36(v),60(g) 10. RY*( 1) H 1 0.00014 0.83242 11. RY*( 2) H 1 0.00001 2.90656 12. RY*( 3) H 1 0.00001 2.33179 13. RY*( 4) H 1 0.00001 2.30147 14. RY*( 1) H 2 0.00014 0.83242 15. RY*( 2) H 2 0.00001 2.47532 16. RY*( 3) H 2 0.00001 2.76303 17. RY*( 4) H 2 0.00001 2.30147 18. RY*( 1) H 3 0.00014 0.83242 19. RY*( 2) H 3 0.00001 2.47532 20. RY*( 3) H 3 0.00001 2.76303 21. RY*( 4) H 3 0.00001 2.30147 22. RY*( 1) H 4 0.00119 0.71996 23. RY*( 2) H 4 0.00022 2.29808 24. RY*( 3) H 4 0.00021 2.15142 25. RY*( 4) H 4 0.00001 2.96048 26. RY*( 1) H 5 0.00119 0.71996 27. RY*( 2) H 5 0.00022 2.29808 28. RY*( 3) H 5 0.00021 2.15142 29. RY*( 4) H 5 0.00001 2.96048 30. RY*( 1) H 6 0.00119 0.71996 31. RY*( 2) H 6 0.00022 2.29808 32. RY*( 3) H 6 0.00021 2.15142 33. RY*( 4) H 6 0.00001 2.96048 34. RY*( 1) B 7 0.00100 0.54829 35. RY*( 2) B 7 0.00100 0.54829 36. RY*( 3) B 7 0.00067 0.60747 37. RY*( 4) B 7 0.00002 0.82437 38. RY*( 5) B 7 0.00000 3.51439 39. RY*( 6) B 7 0.00000 1.95242 40. RY*( 7) B 7 0.00000 1.63828 41. RY*( 8) B 7 0.00000 1.63096 42. RY*( 9) B 7 0.00000 1.94510 43. RY*( 10) B 7 0.00000 1.83599 44. RY*( 1) N 8 0.00047 1.25797 45. RY*( 2) N 8 0.00032 2.28901 46. RY*( 3) N 8 0.00032 2.28901 47. RY*( 4) N 8 0.00003 0.95468 48. RY*( 5) N 8 0.00000 3.82335 49. RY*( 6) N 8 0.00000 2.25315 50. RY*( 7) N 8 0.00000 0.76435 51. RY*( 8) N 8 0.00000 0.76435 52. RY*( 9) N 8 0.00000 2.25315 53. RY*( 10) N 8 0.00000 2.29927 54. BD*( 1) H 1 - B 7 0.00206 0.48722 55. BD*( 1) H 2 - B 7 0.00206 0.48722 56. BD*( 1) H 3 - B 7 0.00206 0.48722 57. BD*( 1) H 4 - N 8 0.00813 0.41822 58. BD*( 1) H 5 - N 8 0.00813 0.41822 59. BD*( 1) H 6 - N 8 0.00813 0.41822 60. BD*( 1) B 7 - N 8 0.00525 0.26781 ------------------------------- Total Lewis 17.95495 ( 99.7497%) Valence non-Lewis 0.03583 ( 0.1991%) 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 --- -5.6966 -0.3177 -0.0465 -0.0015 1.1645 1.2407 Low frequencies --- 263.2815 632.9623 638.4593 Diagonal vibrational polarizability: 2.5457064 2.5457031 5.0236873 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 -- 263.2815 632.9623 638.4593 Red. masses -- 1.0078 5.0022 1.0452 Frc consts -- 0.0412 1.1808 0.2510 IR Inten -- 0.0000 14.0114 3.5485 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 -- 638.4596 1069.1650 1069.1651 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2510 0.8989 0.8989 IR Inten -- 3.5493 40.5076 40.5068 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 -0.55 -0.14 0.06 -0.31 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 -- 1196.1857 1203.5374 1203.5374 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9654 0.9053 0.9053 IR Inten -- 108.9609 3.4687 3.4690 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 -- 1328.8299 1676.0314 1676.0314 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2268 1.7470 1.7470 IR Inten -- 113.6226 27.5640 27.5644 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 2 1 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 0.01 3 1 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.00 -0.01 4 1 -0.21 0.00 0.53 -0.15 0.00 0.29 0.00 0.75 0.00 5 1 0.11 -0.18 0.53 0.52 0.39 -0.14 0.39 0.08 0.25 6 1 0.11 0.18 0.53 0.52 -0.39 -0.14 -0.39 0.08 -0.25 7 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 8 7 0.00 0.00 -0.11 -0.06 0.00 0.00 0.00 -0.06 0.00 13 14 15 A E E Frequencies -- 2471.9582 2532.0669 2532.0673 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6788 4.2218 4.2218 IR Inten -- 67.2012 231.2452 231.2392 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 -- 3464.1137 3581.1490 3581.1491 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2611 8.2520 8.2520 IR Inten -- 2.5109 27.9525 27.9530 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 -- 24.55631 103.08788 103.08788 X 0.00000 -0.24277 0.97008 Y 0.00000 0.97008 0.24277 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52715 0.84019 0.84019 Rotational constants (GHZ): 73.49400 17.50682 17.50682 Zero-point vibrational energy 183974.6 (Joules/Mol) 43.97098 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.80 910.69 918.60 918.60 1538.29 (Kelvin) 1538.29 1721.04 1731.62 1731.62 1911.89 2411.43 2411.43 3556.59 3643.08 3643.08 4984.08 5152.47 5152.47 Zero-point correction= 0.070072 (Hartree/Particle) Thermal correction to Energy= 0.073917 Thermal correction to Enthalpy= 0.074861 Thermal correction to Gibbs Free Energy= 0.047608 Sum of electronic and zero-point Energies= -83.154617 Sum of electronic and thermal Energies= -83.150772 Sum of electronic and thermal Enthalpies= -83.149828 Sum of electronic and thermal Free Energies= -83.177081 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.383 12.014 57.358 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.012 Vibrational 44.606 6.052 3.113 Vibration 1 0.670 1.740 1.640 Q Log10(Q) Ln(Q) Total Bot 0.126381D-21 -21.898318 -50.422741 Total V=0 0.215079D+11 10.332598 23.791685 Vib (Bot) 0.963661D-32 -32.016076 -73.719739 Vib (Bot) 1 0.736537D+00 -0.132805 -0.305795 Vib (V=0) 0.163999D+01 0.214840 0.494687 Vib (V=0) 1 0.139022D+01 0.143083 0.329460 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192759D+04 3.285014 7.564025 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000149 -0.000000790 -0.000000472 2 1 -0.000000761 0.000000271 -0.000000479 3 1 0.000000612 0.000000529 -0.000000479 4 1 0.000000041 0.000001005 -0.000001762 5 1 -0.000000895 -0.000000470 -0.000001757 6 1 0.000000854 -0.000000541 -0.000001757 7 5 0.000000000 -0.000000004 0.000002697 8 7 0.000000000 0.000000000 0.000004008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004008 RMS 0.000001263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00264 0.01755 0.01755 0.04251 0.05833 Eigenvalues --- 0.05833 0.08908 0.08908 0.12354 0.14021 Eigenvalues --- 0.14021 0.19816 0.30461 0.50868 0.50868 Eigenvalues --- 0.61219 0.94785 0.94785 Angle between quadratic step and forces= 65.14 degrees. ClnCor: largest displacement from symmetrization is 1.00D-07 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 0.00003 0.00003 0.00003 Y1 -2.21234 0.00000 0.00000 0.00000 0.00000 -2.21234 Z1 -2.34605 0.00000 0.00000 0.00001 0.00001 -2.34604 X2 -1.91594 0.00000 0.00000 -0.00002 -0.00002 -1.91596 Y2 1.10617 0.00000 0.00000 -0.00003 -0.00003 1.10614 Z2 -2.34605 0.00000 0.00000 0.00001 0.00001 -2.34604 X3 1.91594 0.00000 0.00000 -0.00001 -0.00001 1.91593 Y3 1.10617 0.00000 0.00000 0.00003 0.00003 1.10620 Z3 -2.34605 0.00000 0.00000 0.00001 0.00001 -2.34604 X4 0.00000 0.00000 0.00000 0.00004 0.00004 0.00004 Y4 1.79651 0.00000 0.00000 0.00001 0.00001 1.79652 Z4 2.07210 0.00000 0.00000 -0.00002 -0.00002 2.07208 X5 -1.55582 0.00000 0.00000 -0.00003 -0.00003 -1.55585 Y5 -0.89825 0.00000 0.00000 0.00003 0.00003 -0.89823 Z5 2.07210 0.00000 0.00000 -0.00002 -0.00002 2.07208 X6 1.55582 0.00000 0.00000 -0.00001 -0.00001 1.55581 Y6 -0.89825 0.00000 0.00000 -0.00004 -0.00004 -0.89829 Z6 2.07210 0.00000 0.00000 -0.00002 -0.00002 2.07208 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 -1.76990 0.00000 0.00000 0.00002 0.00002 -1.76988 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 1.38162 0.00000 0.00000 0.00001 0.00001 1.38163 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000038 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-1.264088D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-035|Freq|RB3LYP|6-31G(d,p)|B1H6N1|TAW17 |17-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivi ty integral=grid=ultrafine||BH3NH3 Freq||0,1|H,0.,-1.170719,-1.241478| H,-1.0138723947,0.5853595,-1.241478|H,1.0138723947,0.5853595,-1.241478 |H,0.,0.950671,1.096507|H,-0.8233052366,-0.4753355,1.096507|H,0.823305 2366,-0.4753355,1.096507|B,0.,0.,-0.936589|N,0.,0.,0.731122||Version=E M64W-G09RevD.01|State=1-A|HF=-83.2246891|RMSD=4.102e-009|RMSF=1.263e-0 06|ZeroPoint=0.0700722|Thermal=0.0739168|Dipole=0.,0.,2.1893029|Dipole Deriv=-0.1044926,0.0000006,-0.0000009,0.0000004,-0.4050962,-0.0880273, -0.0000016,0.0138852,-0.1963919,-0.3299508,0.1301644,-0.0762324,0.1301 656,-0.1796443,0.0440146,0.0120284,-0.0069415,-0.1963906,-0.3299499,-0 .1301647,0.0762333,-0.1301663,-0.1796452,0.0440131,-0.0120269,-0.00694 43,-0.1963906,0.2038346,-0.0000002,-0.0000006,0.0000004,0.1719644,-0.0 372494,0.,-0.0605201,0.1661495,0.1799321,-0.0138008,0.03226,-0.0137999 ,0.1958667,0.0186248,0.0524091,0.0302601,0.1661496,0.179932,0.0138001, -0.0322594,0.0138004,0.1958668,0.0186257,-0.0524091,0.0302601,0.166149 6,0.3993435,0.0000004,0.,-0.0000004,0.3993329,-0.0000012,0.,-0.0000012 ,0.7834428,-0.1986389,0.0000001,0.,-0.0000001,-0.1986421,-0.0000019,0. ,0.0000021,-0.6927212|Polar=24.1017806,0.,24.1015244,0.,0.0000713,22.9 440058|PG=C03 [C3(B1N1),X(H6)]|NImag=0||0.03138373,-0.00000112,0.20920 056,0.00000043,0.04809037,0.05021242,0.00204403,0.00091752,0.00053451, 0.16474732,0.01633269,-0.00791536,0.00553799,-0.07699639,0.07583697,0. 00506321,-0.00230593,0.00436141,0.04164727,-0.02404556,0.05021242,0.00 204405,-0.00091751,-0.00053461,-0.01289507,-0.00770759,0.00452879,0.16 474538,-0.01633268,-0.00791538,0.00553784,0.00770757,0.00702374,-0.003 23190,0.07699751,0.07583891,-0.00506330,-0.00230609,0.00436141,-0.0045 2860,-0.00323191,0.00436140,-0.04164770,-0.02404482,0.05021242,0.00081 944,0.,-0.00000001,-0.00062441,0.00008633,-0.00000344,-0.00062447,-0.0 0008615,0.00000371,0.05916116,0.00000002,0.00165474,0.00002681,-0.0000 8111,-0.00000792,0.00065709,0.00008107,-0.00000771,0.00065728,0.000000 13,0.40300736,0.,0.00131683,-0.00668308,-0.00042039,0.00106643,0.00192 088,0.00042032,0.00106619,0.00192053,0.00000204,0.12843664,0.08768194, -0.00015978,0.00034936,-0.00056733,-0.00016410,0.00018473,-0.00057108, 0.00144592,0.00036168,-0.00002321,0.00222267,0.00282557,-0.00035883,0. 31704592,0.00018192,-0.00047255,-0.00033153,0.00035194,-0.00046808,-0. 00032543,0.00036170,0.00102825,-0.00001342,-0.03195441,-0.01459464,0.0 1582670,0.14888970,0.14512260,-0.00071336,-0.00089728,0.00192088,-0.00 113351,-0.00016909,0.00192053,-0.00114041,-0.00065841,-0.00668308,-0.0 1388631,-0.00760298,0.00306602,-0.11123042,-0.06421655,0.08768194,-0.0 0015970,-0.00034940,0.00056737,0.00144590,-0.00036171,0.00002323,-0.00 016430,-0.00018454,0.00057078,0.00222284,-0.00282567,0.00035878,-0.023 00347,0.01739009,-0.01352691,0.31704569,-0.00018219,-0.00047248,-0.000 33185,-0.00036169,0.00102827,-0.00001339,-0.00035197,-0.00046802,-0.00 032556,0.03195431,-0.01459481,0.01582738,-0.01738989,0.01063150,-0.008 22411,-0.14888984,0.14512283,0.00071319,-0.00089711,0.00192053,0.00114 040,-0.00065841,-0.00668308,0.00113375,-0.00016914,0.00192088,0.013885 74,-0.00760259,0.00306602,0.01352753,-0.00822440,0.00306602,0.11122838 ,-0.06422009,0.08768194,-0.03639549,0.00000112,-0.00000015,-0.15493637 ,0.06843847,-0.02860547,-0.15493436,-0.06843972,0.02860563,0.00072921, 0.,-0.00000002,0.00165924,0.00053706,0.02016196,0.00165932,-0.00053691 ,-0.02016194,0.39558187,0.00000121,-0.19444900,-0.03303079,0.06843862, -0.07590788,0.01651557,-0.06843969,-0.07590990,0.01651530,-0.00000010, 0.00196931,-0.02328097,0.00053696,0.00103927,0.01164048,-0.00053702,0. 00103919,0.01164052,0.,0.39558295,-0.00000029,-0.04144149,-0.04193759, -0.03588951,0.02072106,-0.04193770,0.03588980,0.02072056,-0.04193770,- 0.00000003,-0.00269185,-0.00488221,0.00233117,0.00134588,-0.00488214,- 0.00233114,0.00134594,-0.00488214,0.,-0.00000025,0.19714227,0.00042375 ,0.00000003,-0.00000019,0.00038295,0.00002345,-0.02208262,0.00038310,- 0.00002365,0.02208281,-0.06390644,-0.00000002,-0.00000190,-0.29904639, -0.13575801,0.12146894,-0.29904626,0.13575819,-0.12146704,-0.05336393, 0.,0.,0.71417310,0.00000014,0.00036941,-0.02549886,0.00002355,0.000410 24,0.01274959,-0.00002352,0.00041010,0.01274926,-0.00000013,-0.3774263 1,-0.14025916,-0.13575807,-0.14228630,0.07012794,0.13575803,-0.1422864 3,0.07013123,0.,-0.05336387,0.00000009,0.,0.71417309,0.00000011,-0.001 55921,-0.01415601,-0.00135029,0.00077950,-0.01415593,0.00135019,0.0007 7969,-0.01415593,-0.00000170,-0.11188028,-0.08609006,0.09689210,0.0559 3870,-0.08609007,-0.09689041,0.05594164,-0.08609007,0.,0.00000005,-0.0 5668273,0.,-0.00000011,0.35742066||-0.00000015,0.00000079,0.00000047,0 .00000076,-0.00000027,0.00000048,-0.00000061,-0.00000053,0.00000048,-0 .00000004,-0.00000100,0.00000176,0.00000090,0.00000047,0.00000176,-0.0 0000085,0.00000054,0.00000176,0.,0.,-0.00000270,0.,0.,-0.00000401|||@ DEMOCRATS BUY MOST OF THE BOOKS THAT HAVE BEEN BANNED; REPUBLICANS FORM CENSORSHIP COMMITTEES AND READ THEM AS A GROUP. Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri May 17 10:15:34 2019.