Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3604. 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-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\hz6415\Desktop\2ndyear lab\NH3BH3_frequency.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------ NH3BH3 frequency and MOs ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H H 1 B1 H 1 B2 2 A1 H 2 B3 1 A2 3 D1 0 H 4 B4 2 A3 1 D2 0 H 4 B5 2 A4 1 D3 0 B 2 B6 1 A5 3 D4 0 N 7 B7 2 A6 1 D5 0 Variables: B1 2.0282 B2 2.0282 B3 2.575 B4 1.64677 B5 1.64677 B6 1.21004 B7 1.66806 A1 60.00001 A2 85.75253 A3 71.35151 A4 94.24747 A5 33.06301 A6 104.59724 D1 -65.59876 D2 -56.34281 D3 0. D4 -27.51312 D5 -113.58204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.0282 calculate D2E/DX2 analytically ! ! B2 2.0282 calculate D2E/DX2 analytically ! ! B3 2.575 calculate D2E/DX2 analytically ! ! B4 1.6468 calculate D2E/DX2 analytically ! ! B5 1.6468 calculate D2E/DX2 analytically ! ! B6 1.21 calculate D2E/DX2 analytically ! ! B7 1.6681 calculate D2E/DX2 analytically ! ! A1 60.0 calculate D2E/DX2 analytically ! ! A2 85.7525 calculate D2E/DX2 analytically ! ! A3 71.3515 calculate D2E/DX2 analytically ! ! A4 94.2475 calculate D2E/DX2 analytically ! ! A5 33.063 calculate D2E/DX2 analytically ! ! A6 104.5972 calculate D2E/DX2 analytically ! ! D1 -65.5988 calculate D2E/DX2 analytically ! ! D2 -56.3428 calculate D2E/DX2 analytically ! ! D3 0.0 calculate D2E/DX2 analytically ! ! D4 -27.5131 calculate D2E/DX2 analytically ! ! D5 -113.582 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.028202 3 1 0 1.756474 0.000000 1.014100 4 1 0 1.060873 -2.338547 1.837486 5 1 0 -0.365271 -2.338547 1.014102 6 1 0 1.060873 -2.338547 0.190716 7 5 0 0.585492 -0.304958 1.014101 8 7 0 0.585492 -1.973022 1.014101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028202 0.000000 3 H 2.028202 2.028202 0.000000 4 H 3.157627 2.575000 2.575000 0.000000 5 H 2.575000 2.575000 3.157627 1.646769 0.000000 6 H 2.575000 3.157627 2.575000 1.646769 1.646770 7 B 1.210042 1.210041 1.210041 2.244868 2.244868 8 N 2.294345 2.294344 2.294344 1.018606 1.018606 6 7 8 6 H 0.000000 7 B 2.244868 0.000000 8 N 1.018606 1.668064 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.170983 -1.241755 2 1 0 -1.014101 0.585491 -1.241755 3 1 0 1.014101 0.585491 -1.241755 4 1 0 0.000000 0.950763 1.096792 5 1 0 -0.823385 -0.475381 1.096792 6 1 0 0.823385 -0.475381 1.096792 7 5 0 0.000000 0.000000 -0.936797 8 7 0 0.000000 0.000000 0.731267 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4684111 17.4992934 17.4992934 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4349599569 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2591669. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246901210 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=2562281. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 3.06D-15 6.67D-09 XBig12= 1.38D+01 1.88D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.06D-15 6.67D-09 XBig12= 2.30D-01 1.63D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.43D-03 1.52D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 7.00D-06 7.31D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.68D-09 3.38D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.73D-12 6.89D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.40D-15 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 84 with 15 vectors. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02811 0.10580 0.10580 0.18568 0.22064 Alpha virt. eigenvalues -- 0.22064 0.24956 0.45501 0.45501 0.47856 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78871 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44147 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18091 2.18091 2.27029 2.27029 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44309 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72446 2.90641 2.90641 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21876 3.21876 3.40167 3.40167 3.63708 Alpha virt. eigenvalues -- 4.11334 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (E)--O (E)--O Eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 1 1 H 1S 0.00004 -0.00063 0.00783 0.00000 -0.02018 2 2S 0.00008 0.00507 0.00792 0.00000 -0.01935 3 3PX 0.00000 0.00000 0.00000 0.00091 0.00000 4 3PY 0.00001 0.00030 0.00134 0.00000 -0.00045 5 3PZ -0.00002 0.00009 0.00083 0.00000 -0.00059 6 2 H 1S 0.00004 -0.00063 0.00783 -0.01748 0.01009 7 2S 0.00008 0.00507 0.00792 -0.01675 0.00967 8 3PX 0.00001 0.00026 0.00116 -0.00011 0.00059 9 3PY -0.00001 -0.00015 -0.00067 0.00059 0.00057 10 3PZ -0.00002 0.00009 0.00083 -0.00051 0.00030 11 3 H 1S 0.00004 -0.00063 0.00783 0.01748 0.01009 12 2S 0.00008 0.00507 0.00792 0.01675 0.00967 13 3PX -0.00001 -0.00026 -0.00116 -0.00011 -0.00059 14 3PY -0.00001 -0.00015 -0.00067 -0.00059 0.00057 15 3PZ -0.00002 0.00009 0.00083 0.00051 0.00030 16 4 H 1S 0.00022 0.00012 0.13830 0.00000 0.27403 17 2S -0.00040 0.00134 0.01201 0.00000 0.15459 18 3PX 0.00000 0.00000 0.00000 0.01217 0.00000 19 3PY 0.00008 -0.00013 -0.01846 0.00000 -0.00935 20 3PZ 0.00003 -0.00023 -0.00528 0.00000 -0.00654 21 5 H 1S 0.00022 0.00012 0.13830 -0.23732 -0.13701 22 2S -0.00040 0.00134 0.01201 -0.13388 -0.07729 23 3PX -0.00007 0.00011 0.01599 -0.00397 -0.00932 24 3PY -0.00004 0.00007 0.00923 -0.00932 0.00679 25 3PZ 0.00003 -0.00023 -0.00528 0.00567 0.00327 26 6 H 1S 0.00022 0.00012 0.13830 0.23732 -0.13701 27 2S -0.00040 0.00134 0.01201 0.13388 -0.07729 28 3PX 0.00007 -0.00011 -0.01599 -0.00397 0.00932 29 3PY -0.00004 0.00007 0.00923 0.00932 0.00679 30 3PZ 0.00003 -0.00023 -0.00528 -0.00567 0.00327 31 7 B 1S -0.00001 0.99298 -0.02704 0.00000 0.00000 32 2S -0.00017 0.05630 0.03784 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.04741 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.04741 35 2PZ 0.00021 0.00146 0.04152 0.00000 0.00000 36 3S -0.00073 -0.02600 -0.01980 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 -0.00181 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 -0.00181 39 3PZ -0.00024 -0.00134 -0.00934 0.00000 0.00000 40 4XX 0.00000 -0.00921 -0.00343 0.00000 0.00079 41 4YY 0.00000 -0.00921 -0.00343 0.00000 -0.00079 42 4ZZ 0.00046 -0.00924 0.01344 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00091 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00730 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00730 46 8 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 47 2S 0.03475 0.00002 0.42801 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.49483 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.49483 50 2PZ 0.00085 0.00036 0.06394 0.00000 0.00000 51 3S 0.00450 0.00152 0.43481 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.25310 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.25310 54 3PZ -0.00033 -0.00170 0.02085 0.00000 0.00000 55 4XX -0.00828 -0.00020 -0.00880 0.00000 -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 0.01945 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.01945 6 7 8 9 10 (A1)--O (A1)--O (E)--O (E)--O (A1)--V Eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 0.02811 1 1 H 1S -0.10019 0.13724 0.00000 -0.27187 0.01760 2 2S -0.07595 0.14668 0.00000 -0.31811 -0.10497 3 3PX 0.00000 0.00000 0.00542 0.00000 0.00000 4 3PY -0.00732 0.00599 0.00000 -0.00558 0.00167 5 3PZ -0.00295 -0.00065 0.00000 -0.00495 -0.00460 6 2 H 1S -0.10019 0.13724 -0.23544 0.13593 0.01760 7 2S -0.07595 0.14668 -0.27549 0.15906 -0.10497 8 3PX -0.00634 0.00519 -0.00283 0.00477 0.00144 9 3PY 0.00366 -0.00299 0.00477 0.00267 -0.00083 10 3PZ -0.00295 -0.00065 -0.00429 0.00248 -0.00460 11 3 H 1S -0.10019 0.13724 0.23544 0.13593 0.01760 12 2S -0.07595 0.14668 0.27549 0.15906 -0.10497 13 3PX 0.00634 -0.00519 -0.00283 -0.00477 -0.00144 14 3PY 0.00366 -0.00299 -0.00477 0.00267 -0.00083 15 3PZ -0.00295 -0.00065 0.00429 0.00248 -0.00460 16 4 H 1S 0.06601 0.04112 0.00000 -0.06625 -0.06483 17 2S 0.03295 0.06123 0.00000 -0.06972 -0.84307 18 3PX 0.00000 0.00000 -0.00172 0.00000 0.00000 19 3PY -0.00612 -0.00294 0.00000 0.00110 -0.01190 20 3PZ 0.00819 0.00995 0.00000 -0.00226 -0.00242 21 5 H 1S 0.06601 0.04112 0.05738 0.03313 -0.06483 22 2S 0.03295 0.06123 0.06038 0.03486 -0.84307 23 3PX 0.00530 0.00254 0.00039 0.00122 0.01031 24 3PY 0.00306 0.00147 0.00122 -0.00102 0.00595 25 3PZ 0.00819 0.00995 0.00196 0.00113 -0.00242 26 6 H 1S 0.06601 0.04112 -0.05738 0.03313 -0.06483 27 2S 0.03295 0.06123 -0.06038 0.03486 -0.84307 28 3PX -0.00530 -0.00254 0.00039 -0.00122 -0.01031 29 3PY 0.00306 0.00147 -0.00122 -0.00102 0.00595 30 3PZ 0.00819 0.00995 -0.00196 0.00113 -0.00242 31 7 B 1S 0.16043 -0.09551 0.00000 0.00000 -0.01378 32 2S -0.24181 0.16417 0.00000 0.00000 0.01916 33 2PX 0.00000 0.00000 0.37435 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.37435 0.00000 35 2PZ -0.07408 -0.23494 0.00000 0.00000 -0.11811 36 3S -0.15364 0.13997 0.00000 0.00000 0.21157 37 3PX 0.00000 0.00000 0.15727 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.15727 0.00000 39 3PZ -0.01271 -0.04996 0.00000 0.00000 -0.22366 40 4XX 0.00312 0.01772 0.00000 0.02099 -0.00123 41 4YY 0.00312 0.01772 0.00000 -0.02099 -0.00123 42 4ZZ -0.01028 -0.03164 0.00000 0.00000 -0.00569 43 4XY 0.00000 0.00000 0.02424 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.00596 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00596 0.00000 46 8 N 1S 0.01264 0.05033 0.00000 0.00000 -0.13142 47 2S -0.02581 -0.12067 0.00000 0.00000 0.19938 48 2PX 0.00000 0.00000 -0.07188 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.07188 0.00000 50 2PZ 0.39115 0.38006 0.00000 0.00000 0.16052 51 3S -0.05279 -0.22894 0.00000 0.00000 1.77328 52 3PX 0.00000 0.00000 -0.02332 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.02332 0.00000 54 3PZ 0.24652 0.25603 0.00000 0.00000 0.30134 55 4XX 0.00144 -0.00033 0.00000 0.00554 -0.04114 56 4YY 0.00144 -0.00033 0.00000 -0.00554 -0.04114 57 4ZZ -0.00291 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 -0.01586 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.01586 0.00000 11 12 13 14 15 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.10580 0.10580 0.18568 0.22064 0.22064 1 1 H 1S -0.00730 0.00000 0.04528 0.10418 0.00000 2 2S 0.02724 0.00000 0.31443 1.89443 0.00000 3 3PX 0.00000 -0.00215 0.00000 0.00000 0.01725 4 3PY 0.00041 0.00000 -0.00391 -0.00004 0.00000 5 3PZ 0.00358 0.00000 0.01322 -0.00017 0.00000 6 2 H 1S 0.00365 0.00632 0.04528 -0.05209 0.09023 7 2S -0.01362 -0.02359 0.31443 -0.94721 1.64062 8 3PX 0.00075 -0.00085 -0.00338 0.00749 0.00428 9 3PY 0.00172 -0.00075 0.00195 0.01292 0.00749 10 3PZ -0.00179 -0.00310 0.01322 0.00009 -0.00015 11 3 H 1S 0.00365 -0.00632 0.04528 -0.05209 -0.09023 12 2S -0.01362 0.02359 0.31443 -0.94721 -1.64062 13 3PX -0.00075 -0.00085 0.00338 -0.00749 0.00428 14 3PY 0.00172 0.00075 0.00195 0.01292 -0.00749 15 3PZ -0.00179 0.00310 0.01322 0.00009 0.00015 16 4 H 1S 0.13876 0.00000 -0.04232 -0.05440 0.00000 17 2S 1.57183 0.00000 -0.43320 -0.10329 0.00000 18 3PX 0.00000 0.00817 0.00000 0.00000 -0.00143 19 3PY 0.00463 0.00000 -0.00205 -0.00099 0.00000 20 3PZ 0.00572 0.00000 0.00399 -0.01848 0.00000 21 5 H 1S -0.06938 0.12017 -0.04232 0.02720 0.04712 22 2S -0.78592 1.36125 -0.43320 0.05165 0.08946 23 3PX 0.00554 -0.00143 0.00178 0.00019 -0.00110 24 3PY -0.00497 -0.00554 0.00103 -0.00132 0.00019 25 3PZ -0.00286 0.00495 0.00399 0.00924 0.01600 26 6 H 1S -0.06938 -0.12017 -0.04232 0.02720 -0.04712 27 2S -0.78592 -1.36125 -0.43320 0.05165 -0.08946 28 3PX -0.00554 -0.00143 -0.00178 -0.00019 -0.00110 29 3PY -0.00497 0.00554 0.00103 -0.00132 -0.00019 30 3PZ -0.00286 -0.00495 0.00399 0.00924 -0.01600 31 7 B 1S 0.00000 0.00000 -0.03311 0.00000 0.00000 32 2S 0.00000 0.00000 0.02364 0.00000 0.00000 33 2PX 0.00000 0.03245 0.00000 0.00000 0.30284 34 2PY -0.03245 0.00000 0.00000 0.30284 0.00000 35 2PZ 0.00000 0.00000 0.36096 0.00000 0.00000 36 3S 0.00000 0.00000 0.16976 0.00000 0.00000 37 3PX 0.00000 -0.14044 0.00000 0.00000 1.89341 38 3PY 0.14044 0.00000 0.00000 1.89341 0.00000 39 3PZ 0.00000 0.00000 1.36277 0.00000 0.00000 40 4XX -0.00413 0.00000 0.01402 -0.01681 0.00000 41 4YY 0.00413 0.00000 0.01402 0.01681 0.00000 42 4ZZ 0.00000 0.00000 -0.00821 0.00000 0.00000 43 4XY 0.00000 0.00477 0.00000 0.00000 -0.01941 44 4XZ 0.00000 0.00618 0.00000 0.00000 0.01424 45 4YZ -0.00618 0.00000 0.00000 0.01424 0.00000 46 8 N 1S 0.00000 0.00000 0.02416 0.00000 0.00000 47 2S 0.00000 0.00000 -0.04945 0.00000 0.00000 48 2PX 0.00000 0.41470 0.00000 0.00000 -0.00566 49 2PY -0.41470 0.00000 0.00000 -0.00566 0.00000 50 2PZ 0.00000 0.00000 0.33384 0.00000 0.00000 51 3S 0.00000 0.00000 -0.17943 0.00000 0.00000 52 3PX 0.00000 0.99877 0.00000 0.00000 -0.19376 53 3PY -0.99877 0.00000 0.00000 -0.19376 0.00000 54 3PZ 0.00000 0.00000 0.80212 0.00000 0.00000 55 4XX -0.01256 0.00000 -0.00650 0.00180 0.00000 56 4YY 0.01256 0.00000 -0.00650 -0.00180 0.00000 57 4ZZ 0.00000 0.00000 0.03138 0.00000 0.00000 58 4XY 0.00000 0.01450 0.00000 0.00000 0.00208 59 4XZ 0.00000 -0.00071 0.00000 0.00000 -0.03556 60 4YZ 0.00071 0.00000 0.00000 -0.03556 0.00000 16 17 18 19 20 (A1)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 0.24956 0.45501 0.45501 0.47856 0.65294 1 1 H 1S 0.00252 0.00000 0.25205 0.08517 0.00000 2 2S -1.37647 0.00000 0.09207 -0.07358 0.00000 3 3PX 0.00000 0.00344 0.00000 0.00000 -0.01911 4 3PY 0.00430 0.00000 0.03810 0.01105 0.00000 5 3PZ -0.00060 0.00000 0.01107 -0.00750 0.00000 6 2 H 1S 0.00252 0.21828 -0.12603 0.08517 0.10969 7 2S -1.37647 0.07974 -0.04604 -0.07358 -0.56149 8 3PX 0.00372 0.02943 -0.01501 0.00957 -0.01471 9 3PY -0.00215 -0.01501 0.01210 -0.00552 -0.00254 10 3PZ -0.00060 0.00959 -0.00554 -0.00750 -0.03836 11 3 H 1S 0.00252 -0.21828 -0.12603 0.08517 -0.10969 12 2S -1.37647 -0.07974 -0.04604 -0.07358 0.56149 13 3PX -0.00372 0.02943 0.01501 -0.00957 -0.01471 14 3PY -0.00215 0.01501 0.01210 -0.00552 0.00254 15 3PZ -0.00060 -0.00959 -0.00554 -0.00750 0.03836 16 4 H 1S -0.00704 0.00000 -0.14162 0.11975 0.00000 17 2S -0.04263 0.00000 -0.10781 -0.16126 0.00000 18 3PX 0.00000 0.01614 0.00000 0.00000 0.06574 19 3PY 0.00587 0.00000 -0.00962 0.01537 0.00000 20 3PZ 0.00773 0.00000 -0.02903 -0.03040 0.00000 21 5 H 1S -0.00704 0.12265 0.07081 0.11975 0.61470 22 2S -0.04263 0.09337 0.05391 -0.16126 -0.20566 23 3PX -0.00508 -0.00318 -0.01115 -0.01331 0.02390 24 3PY -0.00293 -0.01115 0.00970 -0.00769 -0.02416 25 3PZ 0.00773 0.02514 0.01451 -0.03040 -0.00479 26 6 H 1S -0.00704 -0.12265 0.07081 0.11975 -0.61470 27 2S -0.04263 -0.09337 0.05391 -0.16126 0.20566 28 3PX 0.00508 -0.00318 0.01115 0.01331 0.02390 29 3PY -0.00293 0.01115 0.00970 -0.00769 0.02416 30 3PZ 0.00773 -0.02514 0.01451 -0.03040 0.00479 31 7 B 1S -0.19484 0.00000 0.00000 0.00082 0.00000 32 2S 0.29662 0.00000 0.00000 -0.21441 0.00000 33 2PX 0.00000 -0.99407 0.00000 0.00000 0.20824 34 2PY 0.00000 0.00000 -0.99407 0.00000 0.00000 35 2PZ 0.02156 0.00000 0.00000 -1.11196 0.00000 36 3S 3.13736 0.00000 0.00000 0.42981 0.00000 37 3PX 0.00000 1.36094 0.00000 0.00000 -1.04347 38 3PY 0.00000 0.00000 1.36094 0.00000 0.00000 39 3PZ 0.04463 0.00000 0.00000 1.28549 0.00000 40 4XX 0.03482 0.00000 -0.03359 -0.00084 0.00000 41 4YY 0.03482 0.00000 0.03359 -0.00084 0.00000 42 4ZZ 0.03510 0.00000 0.00000 -0.02944 0.00000 43 4XY 0.00000 -0.03879 0.00000 0.00000 0.02202 44 4XZ 0.00000 0.01365 0.00000 0.00000 0.13389 45 4YZ 0.00000 0.00000 0.01365 0.00000 0.00000 46 8 N 1S 0.04561 0.00000 0.00000 -0.00821 0.00000 47 2S -0.07648 0.00000 0.00000 0.15543 0.00000 48 2PX 0.00000 0.05616 0.00000 0.00000 -0.38438 49 2PY 0.00000 0.00000 0.05616 0.00000 0.00000 50 2PZ 0.09038 0.00000 0.00000 -0.05149 0.00000 51 3S -0.59493 0.00000 0.00000 -0.50758 0.00000 52 3PX 0.00000 -0.06532 0.00000 0.00000 1.17186 53 3PY 0.00000 0.00000 -0.06532 0.00000 0.00000 54 3PZ 0.54156 0.00000 0.00000 -0.09149 0.00000 55 4XX 0.00356 0.00000 0.03141 0.07585 0.00000 56 4YY 0.00356 0.00000 -0.03141 0.07585 0.00000 57 4ZZ 0.04105 0.00000 0.00000 -0.10742 0.00000 58 4XY 0.00000 0.03627 0.00000 0.00000 0.15757 59 4XZ 0.00000 -0.02227 0.00000 0.00000 -0.08018 60 4YZ 0.00000 0.00000 -0.02227 0.00000 0.00000 21 22 23 24 25 (E)--V (A1)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.65294 0.66862 0.78871 0.80133 0.80133 1 1 H 1S 0.12666 -0.21646 -0.25799 0.00000 -0.10519 2 2S -0.64835 -0.58777 -0.27879 0.00000 0.03297 3 3PX 0.00000 0.00000 0.00000 0.00324 0.00000 4 3PY -0.01324 0.00455 0.01528 0.00000 -0.00225 5 3PZ -0.04430 0.01376 -0.00521 0.00000 0.02875 6 2 H 1S -0.06333 -0.21646 -0.25799 0.09110 0.05260 7 2S 0.32418 -0.58777 -0.27879 -0.02855 -0.01649 8 3PX -0.00254 0.00394 0.01323 0.00250 -0.00043 9 3PY -0.01764 -0.00228 -0.00764 0.00043 -0.00299 10 3PZ 0.02215 0.01376 -0.00521 -0.02490 -0.01438 11 3 H 1S -0.06333 -0.21646 -0.25799 -0.09110 0.05260 12 2S 0.32418 -0.58777 -0.27879 0.02855 -0.01649 13 3PX 0.00254 -0.00394 -0.01323 0.00250 0.00043 14 3PY -0.01764 -0.00228 -0.00764 -0.00043 -0.00299 15 3PZ 0.02215 0.01376 -0.00521 0.02490 -0.01438 16 4 H 1S -0.70979 0.18919 -0.54929 0.00000 -0.48190 17 2S 0.23748 0.04831 0.26695 0.00000 1.64282 18 3PX 0.00000 0.00000 0.00000 -0.03401 0.00000 19 3PY 0.00995 -0.00336 -0.07788 0.00000 -0.14382 20 3PZ 0.00553 -0.03253 -0.00984 0.00000 -0.06621 21 5 H 1S 0.35490 0.18919 -0.54929 -0.41733 0.24095 22 2S -0.11874 0.04831 0.26695 1.42273 -0.82141 23 3PX -0.02416 0.00291 0.06745 0.09936 -0.07700 24 3PY 0.05180 0.00168 0.03894 0.07700 -0.01045 25 3PZ -0.00277 -0.03253 -0.00984 -0.05734 0.03310 26 6 H 1S 0.35490 0.18919 -0.54929 0.41733 0.24095 27 2S -0.11874 0.04831 0.26695 -1.42273 -0.82141 28 3PX 0.02416 -0.00291 -0.06745 0.09936 0.07700 29 3PY 0.05180 0.00168 0.03894 -0.07700 -0.01045 30 3PZ -0.00277 -0.03253 -0.00984 0.05734 0.03310 31 7 B 1S 0.00000 -0.10329 -0.05773 0.00000 0.00000 32 2S 0.00000 -1.00559 -0.75708 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 -0.09664 0.00000 34 2PY 0.20824 0.00000 0.00000 0.00000 0.09664 35 2PZ 0.00000 0.05294 -0.26077 0.00000 0.00000 36 3S 0.00000 2.33547 2.22003 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.06915 0.00000 38 3PY -1.04347 0.00000 0.00000 0.00000 -0.06915 39 3PZ 0.00000 -0.47162 0.59535 0.00000 0.00000 40 4XX 0.01907 -0.03204 -0.09007 0.00000 0.02469 41 4YY -0.01907 -0.03204 -0.09007 0.00000 -0.02469 42 4ZZ 0.00000 -0.19785 0.13240 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 -0.02851 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00255 0.00000 45 4YZ 0.13389 0.00000 0.00000 0.00000 0.00255 46 8 N 1S 0.00000 0.02549 -0.04287 0.00000 0.00000 47 2S 0.00000 -0.15099 0.56196 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 -0.85580 0.00000 49 2PY -0.38438 0.00000 0.00000 0.00000 0.85580 50 2PZ 0.00000 0.70013 0.03073 0.00000 0.00000 51 3S 0.00000 -0.22925 -1.26358 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 1.54188 0.00000 53 3PY 1.17186 0.00000 0.00000 0.00000 -1.54188 54 3PZ 0.00000 -0.97347 0.61269 0.00000 0.00000 55 4XX 0.13646 0.01024 -0.02226 0.00000 0.15389 56 4YY -0.13646 0.01024 -0.02226 0.00000 -0.15389 57 4ZZ 0.00000 -0.09730 0.14369 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 -0.17770 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.12924 0.00000 60 4YZ -0.08018 0.00000 0.00000 0.00000 -0.12924 26 27 28 29 30 (A1)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 0.88737 0.95655 0.95655 0.99942 1.18498 1 1 H 1S -0.19563 0.00000 -0.81977 0.57105 0.00000 2 2S -0.67230 0.00000 1.77222 -1.61117 0.00000 3 3PX 0.00000 -0.04731 0.00000 0.00000 -0.09723 4 3PY -0.00035 0.00000 0.06765 -0.05662 0.00000 5 3PZ -0.00312 0.00000 0.01234 0.00290 0.00000 6 2 H 1S -0.19563 -0.70995 0.40989 0.57105 -0.06696 7 2S -0.67230 1.53478 -0.88611 -1.61117 0.07723 8 3PX -0.00030 0.03891 -0.04978 -0.04903 0.00661 9 3PY 0.00018 -0.04978 -0.01857 0.02831 -0.05995 10 3PZ -0.00312 0.01069 -0.00617 0.00290 -0.09209 11 3 H 1S -0.19563 0.70995 0.40989 0.57105 0.06696 12 2S -0.67230 -1.53478 -0.88611 -1.61117 -0.07723 13 3PX 0.00030 0.03891 0.04978 0.04903 0.00661 14 3PY 0.00018 0.04978 -0.01857 0.02831 0.05995 15 3PZ -0.00312 -0.01069 -0.00617 0.00290 0.09209 16 4 H 1S 0.13030 0.00000 -0.09219 -0.11553 0.00000 17 2S -1.08028 0.00000 -0.31714 0.07463 0.00000 18 3PX 0.00000 0.04123 0.00000 0.00000 -0.18986 19 3PY 0.06830 0.00000 0.02121 -0.01535 0.00000 20 3PZ 0.01332 0.00000 -0.00420 -0.02322 0.00000 21 5 H 1S 0.13030 0.07984 0.04610 -0.11553 -0.08113 22 2S -1.08028 0.27465 0.15857 0.07463 -0.10733 23 3PX -0.05915 0.02621 -0.00867 0.01329 -0.01980 24 3PY -0.03415 -0.00867 0.03622 0.00768 0.09818 25 3PZ 0.01332 0.00363 0.00210 -0.02322 0.11183 26 6 H 1S 0.13030 -0.07984 0.04610 -0.11553 0.08113 27 2S -1.08028 -0.27465 0.15857 0.07463 0.10733 28 3PX 0.05915 0.02621 0.00867 -0.01329 -0.01980 29 3PY -0.03415 0.00867 0.03622 0.00768 -0.09818 30 3PZ 0.01332 -0.00363 0.00210 -0.02322 -0.11183 31 7 B 1S -0.08732 0.00000 0.00000 0.02238 0.00000 32 2S -1.38962 0.00000 0.00000 -1.68260 0.00000 33 2PX 0.00000 -0.59846 0.00000 0.00000 -0.07491 34 2PY 0.00000 0.00000 -0.59846 0.00000 0.00000 35 2PZ -0.03180 0.00000 0.00000 0.29452 0.00000 36 3S 4.21719 0.00000 0.00000 4.48853 0.00000 37 3PX 0.00000 1.33452 0.00000 0.00000 0.10838 38 3PY 0.00000 0.00000 1.33452 0.00000 0.00000 39 3PZ 0.85766 0.00000 0.00000 -0.31724 0.00000 40 4XX -0.06601 0.00000 0.33016 0.13199 0.00000 41 4YY -0.06601 0.00000 -0.33016 0.13199 0.00000 42 4ZZ 0.08362 0.00000 0.00000 -0.17500 0.00000 43 4XY 0.00000 0.38123 0.00000 0.00000 0.27162 44 4XZ 0.00000 -0.16767 0.00000 0.00000 0.57183 45 4YZ 0.00000 0.00000 -0.16767 0.00000 0.00000 46 8 N 1S 0.01408 0.00000 0.00000 -0.01121 0.00000 47 2S -0.73949 0.00000 0.00000 0.30359 0.00000 48 2PX 0.00000 -0.14361 0.00000 0.00000 0.07820 49 2PY 0.00000 0.00000 -0.14361 0.00000 0.00000 50 2PZ -0.63365 0.00000 0.00000 -0.10349 0.00000 51 3S 1.37343 0.00000 0.00000 -0.90109 0.00000 52 3PX 0.00000 0.38960 0.00000 0.00000 -0.31030 53 3PY 0.00000 0.00000 0.38960 0.00000 0.00000 54 3PZ 1.96998 0.00000 0.00000 0.38029 0.00000 55 4XX -0.04597 0.00000 0.04935 0.03860 0.00000 56 4YY -0.04597 0.00000 -0.04935 0.03860 0.00000 57 4ZZ -0.11947 0.00000 0.00000 -0.00982 0.00000 58 4XY 0.00000 0.05698 0.00000 0.00000 -0.25620 59 4XZ 0.00000 0.07101 0.00000 0.00000 -0.37143 60 4YZ 0.00000 0.00000 0.07101 0.00000 0.00000 31 32 33 34 35 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 1.18498 1.44147 1.54901 1.54901 1.66068 1 1 H 1S -0.07732 0.21642 0.00000 -0.14724 0.27585 2 2S 0.08918 0.41925 0.00000 -0.24260 -0.42647 3 3PX 0.00000 0.00000 0.04141 0.00000 0.00000 4 3PY 0.04122 -0.01109 0.00000 -0.03465 -0.04759 5 3PZ -0.10634 -0.02643 0.00000 0.22226 -0.08101 6 2 H 1S 0.03866 0.21642 -0.12751 0.07362 0.27585 7 2S -0.04459 0.41925 -0.21009 0.12130 -0.42647 8 3PX -0.05995 -0.00961 -0.01564 0.03293 -0.04121 9 3PY -0.06262 0.00555 0.03293 0.02239 0.02380 10 3PZ 0.05317 -0.02643 0.19248 -0.11113 -0.08101 11 3 H 1S 0.03866 0.21642 0.12751 0.07362 0.27585 12 2S -0.04459 0.41925 0.21009 0.12130 -0.42647 13 3PX 0.05995 0.00961 -0.01564 -0.03293 0.04121 14 3PY -0.06262 0.00555 -0.03293 0.02239 0.02380 15 3PZ 0.05317 -0.02643 -0.19248 -0.11113 -0.08101 16 4 H 1S 0.09368 -0.52001 0.00000 -0.18268 0.28367 17 2S 0.12394 -0.26032 0.00000 -0.14735 0.02257 18 3PX 0.00000 0.00000 -0.09429 0.00000 0.00000 19 3PY 0.03688 -0.01744 0.00000 0.13173 0.03276 20 3PZ -0.12913 -0.01928 0.00000 -0.31093 0.06945 21 5 H 1S -0.04684 -0.52001 0.15820 0.09134 0.28367 22 2S -0.06197 -0.26032 0.12760 0.07367 0.02257 23 3PX 0.09818 0.01510 0.07523 0.09787 -0.02837 24 3PY -0.13318 0.00872 0.09787 -0.03778 -0.01638 25 3PZ 0.06456 -0.01928 0.26927 0.15547 0.06945 26 6 H 1S -0.04684 -0.52001 -0.15820 0.09134 0.28367 27 2S -0.06197 -0.26032 -0.12760 0.07367 0.02257 28 3PX -0.09818 -0.01510 0.07523 -0.09787 0.02837 29 3PY -0.13318 0.00872 -0.09787 -0.03778 -0.01638 30 3PZ 0.06456 -0.01928 -0.26927 0.15547 0.06945 31 7 B 1S 0.00000 0.08794 0.00000 0.00000 0.00348 32 2S 0.00000 0.46560 0.00000 0.00000 -0.76178 33 2PX 0.00000 0.00000 -0.01259 0.00000 0.00000 34 2PY -0.07491 0.00000 0.00000 -0.01259 0.00000 35 2PZ 0.00000 -0.39792 0.00000 0.00000 -0.07812 36 3S 0.00000 -2.99151 0.00000 0.00000 1.62305 37 3PX 0.00000 0.00000 -0.58573 0.00000 0.00000 38 3PY 0.10838 0.00000 0.00000 -0.58573 0.00000 39 3PZ 0.00000 -0.78121 0.00000 0.00000 0.58239 40 4XX 0.23523 -0.02018 0.00000 -0.25912 -0.34325 41 4YY -0.23523 -0.02018 0.00000 0.25912 -0.34325 42 4ZZ 0.00000 -0.02553 0.00000 0.00000 0.87996 43 4XY 0.00000 0.00000 -0.29920 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.47601 0.00000 0.00000 45 4YZ 0.57183 0.00000 0.00000 -0.47601 0.00000 46 8 N 1S 0.00000 -0.12499 0.00000 0.00000 0.08454 47 2S 0.00000 -1.67461 0.00000 0.00000 0.20726 48 2PX 0.00000 0.00000 -0.13439 0.00000 0.00000 49 2PY 0.07820 0.00000 0.00000 -0.13439 0.00000 50 2PZ 0.00000 0.33091 0.00000 0.00000 0.26100 51 3S 0.00000 4.73066 0.00000 0.00000 -1.56659 52 3PX 0.00000 0.00000 0.66206 0.00000 0.00000 53 3PY -0.31030 0.00000 0.00000 0.66206 0.00000 54 3PZ 0.00000 -0.89685 0.00000 0.00000 -0.02171 55 4XX -0.22188 -0.25747 0.00000 -0.21489 -0.07750 56 4YY 0.22188 -0.25747 0.00000 0.21489 -0.07750 57 4ZZ 0.00000 -0.27564 0.00000 0.00000 0.48625 58 4XY 0.00000 0.00000 -0.24814 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.42373 0.00000 0.00000 60 4YZ -0.37143 0.00000 0.00000 -0.42373 0.00000 36 37 38 39 40 (E)--V (E)--V (A2)--V (A2)--V (E)--V Eigenvalues -- 1.76070 1.76070 2.00515 2.08658 2.18091 1 1 H 1S 0.00000 0.74192 0.00000 0.00000 0.00000 2 2S 0.00000 -0.16596 0.00000 0.00000 0.00000 3 3PX -0.20822 0.00000 0.00130 0.57816 -0.05545 4 3PY 0.00000 -0.20559 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.05229 0.00000 0.00000 0.00000 6 2 H 1S 0.64252 -0.37096 0.00000 0.00000 -0.02532 7 2S -0.14373 0.08298 0.00000 0.00000 -0.10485 8 3PX -0.20625 -0.00114 -0.00065 -0.28908 -0.03142 9 3PY -0.00114 -0.20756 -0.00112 -0.50070 -0.01387 10 3PZ 0.04529 -0.02615 0.00000 0.00000 -0.08000 11 3 H 1S -0.64252 -0.37096 0.00000 0.00000 0.02532 12 2S 0.14373 0.08298 0.00000 0.00000 0.10485 13 3PX -0.20625 0.00114 -0.00065 -0.28908 -0.03142 14 3PY 0.00114 -0.20756 0.00112 0.50070 0.01387 15 3PZ -0.04529 -0.02615 0.00000 0.00000 0.08000 16 4 H 1S 0.00000 0.05810 0.00000 0.00000 0.00000 17 2S 0.00000 -0.02620 0.00000 0.00000 0.00000 18 3PX -0.02876 0.00000 0.58644 -0.00132 -0.22260 19 3PY 0.00000 0.01989 0.00000 0.00000 0.00000 20 3PZ 0.00000 -0.08315 0.00000 0.00000 0.00000 21 5 H 1S -0.05032 -0.02905 0.00000 0.00000 0.61611 22 2S 0.02269 0.01310 0.00000 0.00000 -0.05588 23 3PX 0.00772 0.02106 -0.29322 0.00066 -0.35359 24 3PY 0.02106 -0.01660 0.50787 -0.00115 -0.07563 25 3PZ 0.07201 0.04158 0.00000 0.00000 -0.02470 26 6 H 1S 0.05032 -0.02905 0.00000 0.00000 -0.61611 27 2S -0.02269 0.01310 0.00000 0.00000 0.05588 28 3PX 0.00772 -0.02106 -0.29322 0.00066 -0.35359 29 3PY -0.02106 -0.01660 -0.50787 0.00115 0.07563 30 3PZ -0.07201 0.04158 0.00000 0.00000 0.02470 31 7 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.12910 0.00000 0.00000 0.00000 -0.03442 34 2PY 0.00000 0.12910 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 0.00000 0.00000 0.00000 0.00000 37 3PX 0.39507 0.00000 0.00000 0.00000 -0.28450 38 3PY 0.00000 0.39507 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 0.64112 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.64112 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.74030 0.00000 0.00000 0.00000 -0.08507 44 4XZ -0.40615 0.00000 0.00000 0.00000 -0.15727 45 4YZ 0.00000 -0.40615 0.00000 0.00000 0.00000 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 0.01771 0.00000 0.00000 0.00000 -0.24249 49 2PY 0.00000 0.01771 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.00000 0.00000 0.00000 0.00000 52 3PX -0.12577 0.00000 0.00000 0.00000 0.86390 53 3PY 0.00000 -0.12577 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.02480 0.00000 0.00000 0.00000 56 4YY 0.00000 -0.02480 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.02863 0.00000 0.00000 0.00000 -0.61779 59 4XZ -0.01358 0.00000 0.00000 0.00000 0.38245 60 4YZ 0.00000 -0.01358 0.00000 0.00000 0.00000 41 42 43 44 45 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 2.18091 2.27029 2.27029 2.29435 2.44309 1 1 H 1S -0.02924 0.00000 -0.09127 0.06980 0.00000 2 2S -0.12107 0.00000 0.29385 -0.32744 0.00000 3 3PX 0.00000 0.11942 0.00000 0.00000 0.45860 4 3PY -0.02341 0.00000 -0.10912 -0.03412 0.00000 5 3PZ -0.09237 0.00000 0.52506 -0.16098 0.00000 6 2 H 1S 0.01462 0.07905 0.04564 0.06980 0.07859 7 2S 0.06053 -0.25448 -0.14692 -0.32744 -0.28259 8 3PX -0.01387 0.11170 -0.00446 -0.02955 0.13724 9 3PY -0.04744 0.00446 -0.11685 0.01706 0.18554 10 3PZ 0.04619 -0.45471 -0.26253 -0.16098 -0.38532 11 3 H 1S 0.01462 -0.07905 0.04564 0.06980 -0.07859 12 2S 0.06053 0.25448 -0.14692 -0.32744 0.28259 13 3PX 0.01387 0.11170 0.00446 0.02955 0.13724 14 3PY -0.04744 -0.00446 -0.11685 0.01706 -0.18554 15 3PZ 0.04619 0.45471 -0.26253 -0.16098 0.38532 16 4 H 1S -0.71142 0.00000 0.06601 -0.07907 0.00000 17 2S 0.06452 0.00000 -0.24538 -0.14065 0.00000 18 3PX 0.00000 0.27062 0.00000 0.00000 -0.39255 19 3PY -0.39726 0.00000 -0.20639 -0.03124 0.00000 20 3PZ 0.02852 0.00000 0.54172 -0.28319 0.00000 21 5 H 1S 0.35571 0.05716 -0.03300 -0.07907 0.03608 22 2S -0.03226 -0.21250 0.12269 -0.14065 0.20047 23 3PX -0.07563 0.22245 0.02781 0.02705 -0.10859 24 3PY -0.26627 -0.02781 -0.25456 0.01562 0.16395 25 3PZ -0.01426 0.46914 -0.27086 -0.28319 -0.27602 26 6 H 1S 0.35571 -0.05716 -0.03300 -0.07907 -0.03608 27 2S -0.03226 0.21250 0.12269 -0.14065 -0.20047 28 3PX 0.07563 0.22245 -0.02781 -0.02705 -0.10859 29 3PY -0.26627 0.02781 -0.25456 0.01562 -0.16395 30 3PZ -0.01426 -0.46914 -0.27086 -0.28319 0.27602 31 7 B 1S 0.00000 0.00000 0.00000 -0.09086 0.00000 32 2S 0.00000 0.00000 0.00000 0.25098 0.00000 33 2PX 0.00000 0.08813 0.00000 0.00000 -0.14086 34 2PY -0.03442 0.00000 -0.08813 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.64701 0.00000 36 3S 0.00000 0.00000 0.00000 2.00731 0.00000 37 3PX 0.00000 -0.29803 0.00000 0.00000 -0.44400 38 3PY -0.28450 0.00000 0.29803 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.80086 0.00000 40 4XX -0.07367 0.00000 0.00086 -0.42738 0.00000 41 4YY 0.07367 0.00000 -0.00086 -0.42738 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.67587 0.00000 43 4XY 0.00000 -0.00099 0.00000 0.00000 0.16214 44 4XZ 0.00000 -0.15438 0.00000 0.00000 -0.45260 45 4YZ -0.15727 0.00000 0.15438 0.00000 0.00000 46 8 N 1S 0.00000 0.00000 0.00000 0.06446 0.00000 47 2S 0.00000 0.00000 0.00000 0.27967 0.00000 48 2PX 0.00000 0.04804 0.00000 0.00000 0.04728 49 2PY -0.24249 0.00000 -0.04804 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.09330 0.00000 51 3S 0.00000 0.00000 0.00000 -1.53096 0.00000 52 3PX 0.00000 -0.32073 0.00000 0.00000 0.57713 53 3PY 0.86390 0.00000 0.32073 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 1.59797 0.00000 55 4XX -0.53502 0.00000 0.08495 0.43256 0.00000 56 4YY 0.53502 0.00000 -0.08495 0.43256 0.00000 57 4ZZ 0.00000 0.00000 0.00000 -0.74626 0.00000 58 4XY 0.00000 -0.09809 0.00000 0.00000 0.13667 59 4XZ 0.00000 0.34052 0.00000 0.00000 -0.34107 60 4YZ 0.38245 0.00000 -0.34052 0.00000 0.00000 46 47 48 49 50 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.44309 2.44799 2.69152 2.69152 2.72446 1 1 H 1S 0.09075 0.06257 0.00000 0.07669 -0.02202 2 2S -0.32631 -0.03333 0.00000 -0.37982 0.03575 3 3PX 0.00000 0.00000 0.71291 0.00000 0.00000 4 3PY 0.03013 -0.19318 0.00000 -0.22902 0.03671 5 3PZ -0.44492 0.56964 0.00000 0.33149 0.07848 6 2 H 1S -0.04538 0.06257 0.06642 -0.03835 -0.02202 7 2S 0.16315 -0.03333 -0.32894 0.18991 0.03575 8 3PX 0.18554 -0.16730 0.00646 0.40787 0.03179 9 3PY 0.35148 0.09659 0.40787 0.47743 -0.01836 10 3PZ 0.22246 0.56964 0.28707 -0.16574 0.07848 11 3 H 1S -0.04538 0.06257 -0.06642 -0.03835 -0.02202 12 2S 0.16315 -0.03333 0.32894 0.18991 0.03575 13 3PX -0.18554 0.16730 0.00646 -0.40787 -0.03179 14 3PY 0.35148 0.09659 -0.40787 0.47743 -0.01836 15 3PZ 0.22246 0.56964 -0.28707 -0.16574 0.07848 16 4 H 1S -0.04166 -0.05077 0.00000 -0.00152 -0.00275 17 2S -0.23148 0.04810 0.00000 0.24792 -0.18840 18 3PX 0.00000 0.00000 0.22409 0.00000 0.00000 19 3PY -0.01394 -0.02212 0.00000 -0.12551 0.27186 20 3PZ 0.31872 0.01127 0.00000 -0.14030 -0.58588 21 5 H 1S 0.02083 -0.05077 0.00131 0.00076 -0.00275 22 2S 0.11574 0.04810 -0.21471 -0.12396 -0.18840 23 3PX 0.16395 0.01916 -0.03811 -0.15138 -0.23543 24 3PY -0.29790 0.01106 -0.15138 0.13669 -0.13593 25 3PZ -0.15936 0.01127 0.12151 0.07015 -0.58588 26 6 H 1S 0.02083 -0.05077 -0.00131 0.00076 -0.00275 27 2S 0.11574 0.04810 0.21471 -0.12396 -0.18840 28 3PX -0.16395 -0.01916 -0.03811 0.15138 0.23543 29 3PY -0.29790 0.01106 0.15138 0.13669 -0.13593 30 3PZ -0.15936 0.01127 -0.12151 0.07015 -0.58588 31 7 B 1S 0.00000 0.00129 0.00000 0.00000 -0.01070 32 2S 0.00000 0.23589 0.00000 0.00000 0.23149 33 2PX 0.00000 0.00000 -0.09993 0.00000 0.00000 34 2PY -0.14086 0.00000 0.00000 -0.09993 0.00000 35 2PZ 0.00000 -0.06357 0.00000 0.00000 0.00380 36 3S 0.00000 -0.31271 0.00000 0.00000 0.18531 37 3PX 0.00000 0.00000 -0.37484 0.00000 0.00000 38 3PY -0.44400 0.00000 0.00000 -0.37484 0.00000 39 3PZ 0.00000 -0.42407 0.00000 0.00000 0.07139 40 4XX 0.14042 -0.20805 0.00000 0.38789 -0.07660 41 4YY -0.14042 -0.20805 0.00000 -0.38789 -0.07660 42 4ZZ 0.00000 0.38876 0.00000 0.00000 -0.21747 43 4XY 0.00000 0.00000 0.44789 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.43725 0.00000 0.00000 45 4YZ -0.45260 0.00000 0.00000 0.43725 0.00000 46 8 N 1S 0.00000 -0.01394 0.00000 0.00000 -0.02850 47 2S 0.00000 -0.05336 0.00000 0.00000 0.05449 48 2PX 0.00000 0.00000 -0.11929 0.00000 0.00000 49 2PY 0.04728 0.00000 0.00000 -0.11929 0.00000 50 2PZ 0.00000 0.03548 0.00000 0.00000 -0.01479 51 3S 0.00000 0.35609 0.00000 0.00000 0.37277 52 3PX 0.00000 0.00000 -0.21923 0.00000 0.00000 53 3PY 0.57713 0.00000 0.00000 -0.21923 0.00000 54 3PZ 0.00000 -0.07232 0.00000 0.00000 0.69103 55 4XX 0.11836 0.05696 0.00000 -0.13109 -0.38590 56 4YY -0.11836 0.05696 0.00000 0.13109 -0.38590 57 4ZZ 0.00000 -0.26545 0.00000 0.00000 0.61808 58 4XY 0.00000 0.00000 -0.15137 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.04805 0.00000 0.00000 60 4YZ -0.34107 0.00000 0.00000 0.04805 0.00000 51 52 53 54 55 (E)--V (E)--V (A1)--V (A1)--V (E)--V Eigenvalues -- 2.90641 2.90641 3.04019 3.16338 3.21876 1 1 H 1S 0.00000 0.02865 -0.21701 0.07918 0.00000 2 2S 0.00000 -0.00025 -0.37765 0.11751 0.00000 3 3PX -0.07925 0.00000 0.00000 0.00000 0.07144 4 3PY 0.00000 0.09847 -0.65822 0.22660 0.00000 5 3PZ 0.00000 0.19262 -0.20103 0.04029 0.00000 6 2 H 1S -0.02481 -0.01432 -0.21701 0.07918 0.45684 7 2S 0.00022 0.00012 -0.37765 0.11751 0.38733 8 3PX -0.09366 -0.00832 -0.57004 0.19624 0.72469 9 3PY 0.00832 0.08405 0.32911 -0.11330 -0.37715 10 3PZ -0.16682 -0.09631 -0.20103 0.04029 0.15811 11 3 H 1S 0.02481 -0.01432 -0.21701 0.07918 -0.45684 12 2S -0.00022 0.00012 -0.37765 0.11751 -0.38733 13 3PX -0.09366 0.00832 0.57004 -0.19624 0.72469 14 3PY -0.00832 0.08405 0.32911 -0.11330 0.37715 15 3PZ 0.16682 -0.09631 -0.20103 0.04029 -0.15811 16 4 H 1S 0.00000 0.01461 -0.11133 -0.38379 0.00000 17 2S 0.00000 -0.10358 -0.11778 -0.47546 0.00000 18 3PX 0.74285 0.00000 0.00000 0.00000 0.12685 19 3PY 0.00000 0.05797 0.21159 0.62993 0.00000 20 3PZ 0.00000 -0.43647 0.07036 0.24231 0.00000 21 5 H 1S 0.01265 -0.00730 -0.11133 -0.38379 -0.40718 22 2S -0.08970 0.05179 -0.11778 -0.47546 -0.27225 23 3PX 0.14224 0.34677 -0.18324 -0.54554 -0.38965 24 3PY -0.34677 -0.54265 -0.10579 -0.31497 -0.29820 25 3PZ -0.37799 0.21823 0.07036 0.24231 0.12105 26 6 H 1S -0.01265 -0.00730 -0.11133 -0.38379 0.40718 27 2S 0.08970 0.05179 -0.11778 -0.47546 0.27225 28 3PX 0.14224 -0.34677 0.18324 0.54554 -0.38965 29 3PY 0.34677 -0.54265 -0.10579 -0.31497 0.29820 30 3PZ 0.37799 0.21823 0.07036 0.24231 -0.12105 31 7 B 1S 0.00000 0.00000 -0.10254 0.02803 0.00000 32 2S 0.00000 0.00000 0.85797 -0.44518 0.00000 33 2PX -0.15496 0.00000 0.00000 0.00000 0.81727 34 2PY 0.00000 0.15496 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 -0.33351 0.24986 0.00000 36 3S 0.00000 0.00000 0.57837 0.08861 0.00000 37 3PX 0.11833 0.00000 0.00000 0.00000 0.32032 38 3PY 0.00000 -0.11833 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 -0.14952 0.22996 0.00000 40 4XX 0.00000 0.08284 0.21134 -0.09548 0.00000 41 4YY 0.00000 -0.08284 0.21134 -0.09548 0.00000 42 4ZZ 0.00000 0.00000 -0.61253 0.48160 0.00000 43 4XY -0.09565 0.00000 0.00000 0.00000 0.78380 44 4XZ -0.15130 0.00000 0.00000 0.00000 -0.41105 45 4YZ 0.00000 0.15130 0.00000 0.00000 0.00000 46 8 N 1S 0.00000 0.00000 -0.08176 -0.18226 0.00000 47 2S 0.00000 0.00000 0.29029 0.76772 0.00000 48 2PX 0.07970 0.00000 0.00000 0.00000 -0.40437 49 2PY 0.00000 -0.07970 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.05329 0.37248 0.00000 51 3S 0.00000 0.00000 0.68363 1.61391 0.00000 52 3PX -0.32729 0.00000 0.00000 0.00000 -0.52967 53 3PY 0.00000 0.32729 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.01292 0.65049 0.00000 55 4XX 0.00000 0.63620 -0.13535 -0.01359 0.00000 56 4YY 0.00000 -0.63620 -0.13535 -0.01359 0.00000 57 4ZZ 0.00000 0.00000 -0.10742 -0.90118 0.00000 58 4XY -0.73462 0.00000 0.00000 0.00000 0.33637 59 4XZ -0.57696 0.00000 0.00000 0.00000 -0.44201 60 4YZ 0.00000 0.57696 0.00000 0.00000 0.00000 56 57 58 59 60 (E)--V (E)--V (E)--V (A1)--V (A1)--V Eigenvalues -- 3.21876 3.40167 3.40167 3.63708 4.11334 1 1 H 1S 0.52751 0.00000 0.30298 0.27306 0.01564 2 2S 0.44725 0.00000 0.25247 -0.29964 0.28275 3 3PX 0.00000 0.10081 0.00000 0.00000 0.00000 4 3PY 0.94244 0.00000 0.49814 0.24977 -0.01345 5 3PZ 0.18257 0.00000 0.21244 0.06146 -0.00768 6 2 H 1S -0.26376 0.26239 -0.15149 0.27306 0.01564 7 2S -0.22363 0.21865 -0.12624 -0.29964 0.28275 8 3PX -0.37715 0.39881 -0.17205 0.21631 -0.01164 9 3PY 0.28919 -0.17205 0.20014 -0.12489 0.00672 10 3PZ -0.09129 0.18398 -0.10622 0.06146 -0.00768 11 3 H 1S -0.26376 -0.26239 -0.15149 0.27306 0.01564 12 2S -0.22363 -0.21865 -0.12624 -0.29964 0.28275 13 3PX 0.37715 0.39881 0.17205 -0.21631 0.01164 14 3PY 0.28919 0.17205 0.20014 -0.12489 0.00672 15 3PZ -0.09129 -0.18398 -0.10622 0.06146 -0.00768 16 4 H 1S 0.47017 0.00000 -0.95141 0.07983 0.41596 17 2S 0.31437 0.00000 -0.59795 -0.11597 -0.23888 18 3PX 0.00000 -0.03170 0.00000 0.00000 0.00000 19 3PY -0.56182 0.00000 0.97038 -0.08839 -0.52416 20 3PZ -0.13978 0.00000 0.39659 0.05085 -0.16662 21 5 H 1S -0.23509 0.82395 0.47571 0.07983 0.41596 22 2S -0.15719 0.51784 0.29898 -0.11597 -0.23888 23 3PX -0.29820 0.71986 0.43391 0.07655 0.45394 24 3PY -0.04532 0.43391 0.21882 0.04419 0.26208 25 3PZ 0.06989 -0.34345 -0.19829 0.05085 -0.16662 26 6 H 1S -0.23509 -0.82395 0.47571 0.07983 0.41596 27 2S -0.15719 -0.51784 0.29898 -0.11597 -0.23888 28 3PX 0.29820 0.71986 -0.43391 -0.07655 -0.45394 29 3PY -0.04532 -0.43391 0.21882 0.04419 0.26208 30 3PZ 0.06989 0.34345 -0.19829 0.05085 -0.16662 31 7 B 1S 0.00000 0.00000 0.00000 -0.47230 0.09990 32 2S 0.00000 0.00000 0.00000 3.87386 -0.62758 33 2PX 0.00000 0.41774 0.00000 0.00000 0.00000 34 2PY 0.81727 0.00000 0.41774 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00315 -0.11814 36 3S 0.00000 0.00000 0.00000 1.11234 -1.68987 37 3PX 0.00000 0.10108 0.00000 0.00000 0.00000 38 3PY 0.32032 0.00000 0.10108 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.04376 -0.44227 40 4XX 0.67879 0.00000 0.43994 -2.28451 0.39153 41 4YY -0.67879 0.00000 -0.43994 -2.28451 0.39153 42 4ZZ 0.00000 0.00000 0.00000 -2.04106 0.46040 43 4XY 0.00000 0.50800 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.18843 0.00000 0.00000 0.00000 45 4YZ -0.41105 0.00000 -0.18843 0.00000 0.00000 46 8 N 1S 0.00000 0.00000 0.00000 -0.09118 -0.46568 47 2S 0.00000 0.00000 0.00000 0.06492 0.63568 48 2PX 0.00000 0.71304 0.00000 0.00000 0.00000 49 2PY -0.40437 0.00000 0.71304 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.07310 -0.21458 51 3S 0.00000 0.00000 0.00000 0.56365 3.47877 52 3PX 0.00000 0.95080 0.00000 0.00000 0.00000 53 3PY -0.52967 0.00000 0.95080 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.14944 -0.62129 55 4XX 0.29131 0.00000 -0.80971 -0.36789 -1.89600 56 4YY -0.29131 0.00000 0.80971 -0.36789 -1.89600 57 4ZZ 0.00000 0.00000 0.00000 -0.08616 -1.41088 58 4XY 0.00000 -0.93497 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.70523 0.00000 0.00000 0.00000 60 4YZ -0.44201 0.00000 0.70523 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.20651 2 2S 0.22935 0.25788 3 3PX 0.00000 0.00000 0.00006 4 3PY 0.00618 0.00646 0.00000 0.00025 5 3PZ 0.00314 0.00344 0.00000 0.00009 0.00007 6 2 H 1S -0.01645 -0.03128 -0.00259 0.00160 -0.00093 7 2S -0.03128 -0.04683 -0.00302 0.00111 -0.00131 8 3PX 0.00010 -0.00055 -0.00003 0.00010 -0.00002 9 3PY -0.00304 -0.00317 0.00005 -0.00012 -0.00005 10 3PZ -0.00093 -0.00131 -0.00005 0.00001 -0.00001 11 3 H 1S -0.01645 -0.03128 0.00259 0.00160 -0.00093 12 2S -0.03128 -0.04683 0.00302 0.00111 -0.00131 13 3PX -0.00010 0.00055 -0.00003 -0.00010 0.00002 14 3PY -0.00304 -0.00317 -0.00005 -0.00012 -0.00005 15 3PZ -0.00093 -0.00131 0.00005 0.00001 -0.00001 16 4 H 1S 0.02518 0.03577 0.00000 0.00039 0.00012 17 2S 0.04206 0.05154 0.00000 0.00093 0.00025 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY -0.00009 -0.00056 0.00000 0.00000 0.00001 20 3PZ 0.00250 0.00328 0.00000 0.00002 -0.00004 21 5 H 1S -0.01226 -0.01155 0.00019 -0.00035 -0.00038 22 2S -0.00544 -0.00603 0.00041 -0.00004 -0.00051 23 3PX -0.00040 -0.00022 0.00000 -0.00001 -0.00001 24 3PY 0.00021 0.00050 0.00000 0.00000 0.00000 25 3PZ 0.00026 0.00074 0.00003 -0.00003 -0.00009 26 6 H 1S -0.01226 -0.01155 -0.00019 -0.00035 -0.00038 27 2S -0.00544 -0.00603 -0.00041 -0.00004 -0.00051 28 3PX 0.00040 0.00022 0.00000 0.00001 0.00001 29 3PY 0.00021 0.00050 0.00000 0.00000 0.00000 30 3PZ 0.00026 0.00074 -0.00003 -0.00003 -0.00009 31 7 B 1S -0.06004 -0.04276 0.00000 -0.00298 -0.00068 32 2S 0.09404 0.08606 0.00000 0.00564 0.00129 33 2PX 0.00000 0.00000 0.00415 0.00000 0.00000 34 2PY -0.20546 -0.24001 0.00000 -0.00422 -0.00376 35 2PZ -0.04900 -0.05700 0.00000 -0.00162 0.00081 36 3S 0.06893 0.06382 0.00000 0.00386 0.00069 37 3PX 0.00000 0.00000 0.00170 0.00000 0.00000 38 3PY -0.08544 -0.09999 0.00000 -0.00175 -0.00156 39 3PZ -0.01131 -0.01289 0.00000 -0.00044 0.00012 40 4XX -0.00725 -0.00881 0.00000 -0.00008 -0.00026 41 4YY 0.01564 0.01796 0.00000 0.00039 0.00016 42 4ZZ -0.00640 -0.00760 0.00000 -0.00020 0.00012 43 4XY 0.00000 0.00000 0.00026 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.00005 0.00000 0.00000 45 4YZ 0.00295 0.00351 0.00000 0.00006 0.00005 46 8 N 1S 0.00816 0.00975 0.00000 -0.00010 -0.00053 47 2S -0.02125 -0.02469 0.00000 0.00008 0.00102 48 2PX 0.00000 0.00000 0.00012 0.00000 0.00000 49 2PY 0.01911 0.02659 0.00000 0.00036 0.00012 50 2PZ 0.02694 0.05309 0.00000 -0.00100 -0.00270 51 3S -0.04546 -0.05224 0.00000 -0.00080 0.00134 52 3PX 0.00000 0.00000 0.00021 0.00000 0.00000 53 3PY 0.00246 0.00504 0.00000 0.00004 -0.00007 54 3PZ 0.02121 0.03798 0.00000 -0.00049 -0.00176 55 4XX -0.00303 -0.00350 0.00000 -0.00010 -0.00006 56 4YY 0.00199 0.00259 0.00000 0.00000 0.00002 57 4ZZ 0.00336 0.00340 0.00000 0.00015 -0.00001 58 4XY 0.00000 0.00000 0.00004 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.00014 0.00000 0.00000 60 4YZ 0.00784 0.00934 0.00000 0.00016 0.00013 6 7 8 9 10 6 2 H 1S 0.20651 7 2S 0.22935 0.25788 8 3PX 0.00536 0.00560 0.00020 9 3PY -0.00309 -0.00323 -0.00008 0.00011 10 3PZ 0.00314 0.00344 0.00008 -0.00005 0.00007 11 3 H 1S -0.01645 -0.03128 0.00268 0.00144 -0.00093 12 2S -0.03128 -0.04683 0.00247 0.00206 -0.00131 13 3PX -0.00268 -0.00247 -0.00017 0.00003 -0.00003 14 3PY 0.00144 0.00206 -0.00003 0.00001 0.00004 15 3PZ -0.00093 -0.00131 0.00003 0.00004 -0.00001 16 4 H 1S -0.01226 -0.01155 -0.00040 0.00001 -0.00038 17 2S -0.00544 -0.00603 -0.00024 -0.00034 -0.00051 18 3PX 0.00039 0.00054 0.00001 0.00000 0.00000 19 3PY 0.00024 -0.00006 0.00000 -0.00001 0.00001 20 3PZ 0.00026 0.00074 -0.00004 -0.00001 -0.00009 21 5 H 1S -0.01226 -0.01155 -0.00021 0.00034 -0.00038 22 2S -0.00544 -0.00603 0.00017 0.00037 -0.00051 23 3PX -0.00002 0.00032 0.00000 0.00000 -0.00001 24 3PY -0.00045 -0.00044 -0.00001 0.00000 -0.00001 25 3PZ 0.00026 0.00074 -0.00001 0.00004 -0.00009 26 6 H 1S 0.02518 0.03577 0.00034 -0.00020 0.00012 27 2S 0.04206 0.05154 0.00080 -0.00046 0.00025 28 3PX -0.00008 -0.00049 0.00000 0.00000 0.00001 29 3PY 0.00004 0.00028 0.00000 0.00000 0.00000 30 3PZ 0.00250 0.00328 0.00001 -0.00001 -0.00004 31 7 B 1S -0.06004 -0.04276 -0.00258 0.00149 -0.00068 32 2S 0.09404 0.08606 0.00488 -0.00282 0.00129 33 2PX -0.17794 -0.20785 -0.00213 0.00362 -0.00326 34 2PY 0.10273 0.12000 0.00362 0.00205 0.00188 35 2PZ -0.04900 -0.05700 -0.00140 0.00081 0.00081 36 3S 0.06893 0.06382 0.00334 -0.00193 0.00069 37 3PX -0.07399 -0.08659 -0.00089 0.00150 -0.00135 38 3PY 0.04272 0.05000 0.00150 0.00084 0.00078 39 3PZ -0.01131 -0.01289 -0.00038 0.00022 0.00012 40 4XX 0.00992 0.01127 0.00033 0.00004 0.00006 41 4YY -0.00153 -0.00212 -0.00007 -0.00019 -0.00015 42 4ZZ -0.00640 -0.00760 -0.00017 0.00010 0.00012 43 4XY -0.01145 -0.01339 -0.00014 0.00023 -0.00021 44 4XZ 0.00255 0.00304 0.00003 -0.00005 0.00004 45 4YZ -0.00147 -0.00176 -0.00005 -0.00002 -0.00003 46 8 N 1S 0.00816 0.00975 -0.00009 0.00005 -0.00053 47 2S -0.02125 -0.02469 0.00007 -0.00004 0.00102 48 2PX 0.01655 0.02303 0.00030 -0.00010 0.00011 49 2PY -0.00955 -0.01329 -0.00010 0.00018 -0.00006 50 2PZ 0.02694 0.05309 -0.00087 0.00050 -0.00270 51 3S -0.04546 -0.05224 -0.00069 0.00040 0.00134 52 3PX 0.00213 0.00437 0.00008 0.00007 -0.00006 53 3PY -0.00123 -0.00252 0.00007 0.00016 0.00003 54 3PZ 0.02121 0.03798 -0.00042 0.00024 -0.00176 55 4XX 0.00074 0.00106 0.00000 0.00004 0.00000 56 4YY -0.00177 -0.00198 -0.00008 0.00001 -0.00004 57 4ZZ 0.00336 0.00340 0.00013 -0.00007 -0.00001 58 4XY -0.00251 -0.00304 -0.00003 0.00004 -0.00004 59 4XZ 0.00679 0.00809 0.00009 -0.00013 0.00012 60 4YZ -0.00392 -0.00467 -0.00013 -0.00006 -0.00007 11 12 13 14 15 11 3 H 1S 0.20651 12 2S 0.22935 0.25788 13 3PX -0.00536 -0.00560 0.00020 14 3PY -0.00309 -0.00323 0.00008 0.00011 15 3PZ 0.00314 0.00344 -0.00008 -0.00005 0.00007 16 4 H 1S -0.01226 -0.01155 0.00040 0.00001 -0.00038 17 2S -0.00544 -0.00603 0.00024 -0.00034 -0.00051 18 3PX -0.00039 -0.00054 0.00001 0.00000 0.00000 19 3PY 0.00024 -0.00006 0.00000 -0.00001 0.00001 20 3PZ 0.00026 0.00074 0.00004 -0.00001 -0.00009 21 5 H 1S 0.02518 0.03577 -0.00034 -0.00020 0.00012 22 2S 0.04206 0.05154 -0.00080 -0.00046 0.00025 23 3PX 0.00008 0.00049 0.00000 0.00000 -0.00001 24 3PY 0.00004 0.00028 0.00000 0.00000 0.00000 25 3PZ 0.00250 0.00328 -0.00001 -0.00001 -0.00004 26 6 H 1S -0.01226 -0.01155 0.00021 0.00034 -0.00038 27 2S -0.00544 -0.00603 -0.00017 0.00037 -0.00051 28 3PX 0.00002 -0.00032 0.00000 0.00000 0.00001 29 3PY -0.00045 -0.00044 0.00001 0.00000 -0.00001 30 3PZ 0.00026 0.00074 0.00001 0.00004 -0.00009 31 7 B 1S -0.06004 -0.04276 0.00258 0.00149 -0.00068 32 2S 0.09404 0.08606 -0.00488 -0.00282 0.00129 33 2PX 0.17794 0.20785 -0.00213 -0.00362 0.00326 34 2PY 0.10273 0.12000 -0.00362 0.00205 0.00188 35 2PZ -0.04900 -0.05700 0.00140 0.00081 0.00081 36 3S 0.06893 0.06382 -0.00334 -0.00193 0.00069 37 3PX 0.07399 0.08659 -0.00089 -0.00150 0.00135 38 3PY 0.04272 0.05000 -0.00150 0.00084 0.00078 39 3PZ -0.01131 -0.01289 0.00038 0.00022 0.00012 40 4XX 0.00992 0.01127 -0.00033 0.00004 0.00006 41 4YY -0.00153 -0.00212 0.00007 -0.00019 -0.00015 42 4ZZ -0.00640 -0.00760 0.00017 0.00010 0.00012 43 4XY 0.01145 0.01339 -0.00014 -0.00023 0.00021 44 4XZ -0.00255 -0.00304 0.00003 0.00005 -0.00004 45 4YZ -0.00147 -0.00176 0.00005 -0.00002 -0.00003 46 8 N 1S 0.00816 0.00975 0.00009 0.00005 -0.00053 47 2S -0.02125 -0.02469 -0.00007 -0.00004 0.00102 48 2PX -0.01655 -0.02303 0.00030 0.00010 -0.00011 49 2PY -0.00955 -0.01329 0.00010 0.00018 -0.00006 50 2PZ 0.02694 0.05309 0.00087 0.00050 -0.00270 51 3S -0.04546 -0.05224 0.00069 0.00040 0.00134 52 3PX -0.00213 -0.00437 0.00008 -0.00007 0.00006 53 3PY -0.00123 -0.00252 -0.00007 0.00016 0.00003 54 3PZ 0.02121 0.03798 0.00042 0.00024 -0.00176 55 4XX 0.00074 0.00106 0.00000 0.00004 0.00000 56 4YY -0.00177 -0.00198 0.00008 0.00001 -0.00004 57 4ZZ 0.00336 0.00340 -0.00013 -0.00007 -0.00001 58 4XY 0.00251 0.00304 -0.00003 -0.00004 0.00004 59 4XZ -0.00679 -0.00809 0.00009 0.00013 -0.00012 60 4YZ -0.00392 -0.00467 0.00013 -0.00006 -0.00007 16 17 18 19 20 16 4 H 1S 0.20931 17 2S 0.10667 0.06748 18 3PX 0.00000 0.00000 0.00030 19 3PY -0.01143 -0.00425 0.00000 0.00095 20 3PZ -0.00285 -0.00008 0.00000 0.00015 0.00048 21 5 H 1S -0.02913 -0.03427 -0.00598 -0.00352 0.00208 22 2S -0.03427 -0.01879 -0.00347 0.00032 0.00248 23 3PX 0.00006 -0.00201 -0.00010 -0.00049 0.00009 24 3PY 0.00693 0.00285 -0.00023 -0.00052 -0.00010 25 3PZ 0.00208 0.00248 0.00013 -0.00002 0.00034 26 6 H 1S -0.02913 -0.03427 0.00598 -0.00352 0.00208 27 2S -0.03427 -0.01879 0.00347 0.00032 0.00248 28 3PX -0.00006 0.00201 -0.00010 0.00049 -0.00009 29 3PY 0.00693 0.00285 0.00023 -0.00052 -0.00010 30 3PZ 0.00208 0.00248 -0.00013 -0.00002 0.00034 31 7 B 1S 0.00608 0.00089 0.00000 -0.00067 0.00056 32 2S -0.00794 0.00523 0.00000 0.00059 -0.00112 33 2PX 0.00000 0.00000 -0.00013 0.00000 0.00000 34 2PY -0.02362 -0.03754 0.00000 -0.00006 -0.00231 35 2PZ -0.01761 -0.03265 0.00000 0.00075 -0.00633 36 3S -0.01426 0.00647 0.00000 0.00180 0.00049 37 3PX 0.00000 0.00000 -0.00059 0.00000 0.00000 38 3PY -0.02183 -0.02249 0.00000 0.00038 -0.00069 39 3PZ -0.00837 -0.00718 0.00000 0.00079 -0.00110 40 4XX -0.00143 -0.00042 0.00000 0.00002 0.00034 41 4YY 0.00327 0.00495 0.00000 -0.00004 0.00055 42 4ZZ -0.00024 -0.00425 0.00000 -0.00018 -0.00094 43 4XY 0.00000 0.00000 -0.00006 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00020 0.00000 0.00000 45 4YZ 0.00479 0.00309 0.00000 -0.00015 -0.00007 46 8 N 1S -0.05040 0.00128 0.00000 0.00727 0.00343 47 2S 0.10508 -0.00622 0.00000 -0.01477 -0.00734 48 2PX 0.00000 0.00000 0.01229 0.00000 0.00000 49 2PY 0.28072 0.16301 0.00000 -0.00942 -0.00615 50 2PZ 0.10058 0.07386 0.00000 -0.00938 0.01330 51 3S 0.09448 -0.02107 0.00000 -0.01406 -0.01001 52 3PX 0.00000 0.00000 0.00624 0.00000 0.00000 53 3PY 0.14181 0.08150 0.00000 -0.00479 -0.00321 54 3PZ 0.05937 0.04810 0.00000 -0.00529 0.00892 55 4XX -0.00982 -0.00477 0.00000 0.00055 0.00025 56 4YY 0.00527 0.00446 0.00000 0.00006 -0.00003 57 4ZZ -0.00168 0.00092 0.00000 0.00026 0.00024 58 4XY 0.00000 0.00000 -0.00037 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00053 0.00000 0.00000 60 4YZ 0.01276 0.00823 0.00000 -0.00040 -0.00018 21 22 23 24 25 21 5 H 1S 0.20931 22 2S 0.10667 0.06748 23 3PX 0.00990 0.00368 0.00079 24 3PY 0.00571 0.00213 0.00028 0.00046 25 3PZ -0.00285 -0.00008 -0.00013 -0.00008 0.00048 26 6 H 1S -0.02913 -0.03427 0.00604 -0.00341 0.00208 27 2S -0.03427 -0.01879 0.00146 -0.00316 0.00248 28 3PX -0.00604 -0.00146 -0.00073 -0.00013 0.00005 29 3PY -0.00341 -0.00316 0.00013 0.00011 0.00012 30 3PZ 0.00208 0.00248 -0.00005 0.00012 0.00034 31 7 B 1S 0.00608 0.00089 0.00058 0.00033 0.00056 32 2S -0.00794 0.00523 -0.00051 -0.00029 -0.00112 33 2PX 0.02045 0.03251 -0.00008 0.00003 0.00200 34 2PY 0.01181 0.01877 0.00003 -0.00012 0.00116 35 2PZ -0.01761 -0.03265 -0.00065 -0.00038 -0.00633 36 3S -0.01426 0.00647 -0.00156 -0.00090 0.00049 37 3PX 0.01891 0.01948 0.00014 0.00042 0.00059 38 3PY 0.01092 0.01124 0.00042 -0.00034 0.00034 39 3PZ -0.00837 -0.00718 -0.00069 -0.00040 -0.00110 40 4XX 0.00209 0.00361 0.00005 -0.00003 0.00050 41 4YY -0.00026 0.00093 -0.00003 0.00004 0.00039 42 4ZZ -0.00024 -0.00425 0.00016 0.00009 -0.00094 43 4XY 0.00235 0.00268 0.00001 0.00004 0.00011 44 4XZ -0.00415 -0.00267 -0.00006 -0.00015 0.00006 45 4YZ -0.00240 -0.00154 -0.00015 0.00011 0.00003 46 8 N 1S -0.05040 0.00128 -0.00629 -0.00363 0.00343 47 2S 0.10508 -0.00622 0.01279 0.00739 -0.00734 48 2PX -0.24311 -0.14117 -0.00399 -0.00940 0.00533 49 2PY -0.14036 -0.08151 -0.00940 0.00687 0.00307 50 2PZ 0.10058 0.07386 0.00813 0.00469 0.01330 51 3S 0.09448 -0.02107 0.01218 0.00703 -0.01001 52 3PX -0.12281 -0.07059 -0.00203 -0.00478 0.00278 53 3PY -0.07090 -0.04075 -0.00478 0.00349 0.00160 54 3PZ 0.05937 0.04810 0.00458 0.00265 0.00892 55 4XX 0.00150 0.00216 -0.00002 -0.00033 0.00004 56 4YY -0.00605 -0.00246 -0.00051 0.00003 0.00018 57 4ZZ -0.00168 0.00092 -0.00023 -0.00013 0.00024 58 4XY 0.00754 0.00461 0.00012 0.00028 -0.00014 59 4XZ -0.01105 -0.00712 -0.00017 -0.00040 0.00016 60 4YZ -0.00638 -0.00411 -0.00040 0.00030 0.00009 26 27 28 29 30 26 6 H 1S 0.20931 27 2S 0.10667 0.06748 28 3PX -0.00990 -0.00368 0.00079 29 3PY 0.00571 0.00213 -0.00028 0.00046 30 3PZ -0.00285 -0.00008 0.00013 -0.00008 0.00048 31 7 B 1S 0.00608 0.00089 -0.00058 0.00033 0.00056 32 2S -0.00794 0.00523 0.00051 -0.00029 -0.00112 33 2PX -0.02045 -0.03251 -0.00008 -0.00003 -0.00200 34 2PY 0.01181 0.01877 -0.00003 -0.00012 0.00116 35 2PZ -0.01761 -0.03265 0.00065 -0.00038 -0.00633 36 3S -0.01426 0.00647 0.00156 -0.00090 0.00049 37 3PX -0.01891 -0.01948 0.00014 -0.00042 -0.00059 38 3PY 0.01092 0.01124 -0.00042 -0.00034 0.00034 39 3PZ -0.00837 -0.00718 0.00069 -0.00040 -0.00110 40 4XX 0.00209 0.00361 -0.00005 -0.00003 0.00050 41 4YY -0.00026 0.00093 0.00003 0.00004 0.00039 42 4ZZ -0.00024 -0.00425 -0.00016 0.00009 -0.00094 43 4XY -0.00235 -0.00268 0.00001 -0.00004 -0.00011 44 4XZ 0.00415 0.00267 -0.00006 0.00015 -0.00006 45 4YZ -0.00240 -0.00154 0.00015 0.00011 0.00003 46 8 N 1S -0.05040 0.00128 0.00629 -0.00363 0.00343 47 2S 0.10508 -0.00622 -0.01279 0.00739 -0.00734 48 2PX 0.24311 0.14117 -0.00399 0.00940 -0.00533 49 2PY -0.14036 -0.08151 0.00940 0.00687 0.00307 50 2PZ 0.10058 0.07386 -0.00813 0.00469 0.01330 51 3S 0.09448 -0.02107 -0.01218 0.00703 -0.01001 52 3PX 0.12281 0.07059 -0.00203 0.00478 -0.00278 53 3PY -0.07090 -0.04075 0.00478 0.00349 0.00160 54 3PZ 0.05937 0.04810 -0.00458 0.00265 0.00892 55 4XX 0.00150 0.00216 0.00002 -0.00033 0.00004 56 4YY -0.00605 -0.00246 0.00051 0.00003 0.00018 57 4ZZ -0.00168 0.00092 0.00023 -0.00013 0.00024 58 4XY -0.00754 -0.00461 0.00012 -0.00028 0.00014 59 4XZ 0.01105 0.00712 -0.00017 0.00040 -0.00016 60 4YZ -0.00638 -0.00411 0.00040 0.00030 0.00009 31 32 33 34 35 31 7 B 1S 2.04321 32 2S 0.00081 0.18005 33 2PX 0.00000 0.00000 0.28477 34 2PY 0.00000 0.00000 0.00000 0.28477 35 2PZ 0.02176 -0.03801 0.00000 0.00000 0.12482 36 3S -0.12659 0.11584 0.00000 0.00000 -0.04473 37 3PX 0.00000 0.00000 0.11758 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.11758 0.00000 39 3PZ 0.00331 -0.01111 0.00000 0.00000 0.02458 40 4XX -0.02048 0.00301 0.00000 0.01579 -0.00910 41 4YY -0.02048 0.00301 0.00000 -0.01579 -0.00910 42 4ZZ -0.01632 -0.00544 0.00000 0.00000 0.01748 43 4XY 0.00000 0.00000 0.01823 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.00377 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00377 0.00000 46 8 N 1S 0.00528 -0.00544 0.00000 0.00000 -0.04211 47 2S -0.00834 0.00524 0.00000 0.00000 0.09608 48 2PX 0.00000 0.00000 -0.00689 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00689 0.00000 50 2PZ 0.05016 -0.05950 0.00000 0.00000 -0.23122 51 3S 0.00631 -0.01657 0.00000 0.00000 0.15151 52 3PX 0.00000 0.00000 0.00654 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00654 0.00000 54 3PZ 0.02568 -0.03377 0.00000 0.00000 -0.15510 55 4XX 0.00061 -0.00149 0.00000 0.00297 -0.00079 56 4YY 0.00061 -0.00149 0.00000 -0.00297 -0.00079 57 4ZZ -0.00368 0.00422 0.00000 0.00000 -0.00518 58 4XY 0.00000 0.00000 0.00343 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.01003 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.01003 0.00000 36 37 38 39 40 36 3S 0.08853 37 3PX 0.00000 0.04948 38 3PY 0.00000 0.00000 0.04948 39 3PZ -0.00964 0.00000 0.00000 0.00549 40 4XX 0.00462 0.00000 0.00660 -0.00176 0.00172 41 4YY 0.00462 0.00000 -0.00660 -0.00176 -0.00004 42 4ZZ -0.00575 0.00000 0.00000 0.00320 -0.00111 43 4XY 0.00000 0.00762 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.00190 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 -0.00190 0.00000 -0.00024 46 8 N 1S 0.01688 0.00000 0.00000 -0.00200 0.00327 47 2S -0.04285 0.00000 0.00000 0.00470 -0.00737 48 2PX 0.00000 -0.02440 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 -0.02440 0.00000 -0.00224 50 2PZ -0.01635 0.00000 0.00000 -0.04912 0.01546 51 3S -0.06517 0.00000 0.00000 0.01609 -0.01145 52 3PX 0.00000 -0.00825 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00825 0.00000 -0.00058 54 3PZ -0.00482 0.00000 0.00000 -0.03224 0.01050 55 4XX -0.00016 0.00000 0.00179 0.00017 0.00027 56 4YY -0.00016 0.00000 -0.00179 0.00017 -0.00015 57 4ZZ 0.00420 0.00000 0.00000 -0.00083 0.00042 58 4XY 0.00000 0.00206 0.00000 0.00000 0.00000 59 4XZ 0.00000 -0.00506 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 -0.00506 0.00000 -0.00064 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 0.00000 0.00000 -0.00028 0.00018 45 4YZ 0.00024 0.00000 0.00000 0.00000 0.00018 46 8 N 1S 0.00327 -0.00803 0.00000 0.00000 0.00000 47 2S -0.00737 0.01970 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 -0.00259 0.00808 0.00000 49 2PY 0.00224 0.00000 0.00000 0.00000 0.00808 50 2PZ 0.01546 -0.03037 0.00000 0.00000 0.00000 51 3S -0.01145 0.02723 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 -0.00067 0.00397 0.00000 53 3PY 0.00058 0.00000 0.00000 0.00000 0.00397 54 3PZ 0.01050 -0.02068 0.00000 0.00000 0.00000 55 4XX -0.00015 -0.00025 0.00000 0.00000 -0.00025 56 4YY 0.00027 -0.00025 0.00000 0.00000 0.00025 57 4ZZ 0.00042 -0.00081 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00028 -0.00029 0.00000 59 4XZ 0.00000 0.00000 -0.00073 0.00047 0.00000 60 4YZ 0.00064 0.00000 0.00000 0.00000 0.00047 46 47 48 49 50 46 8 N 1S 2.05991 47 2S -0.11910 0.39926 48 2PX 0.00000 0.00000 0.50005 49 2PY 0.00000 0.00000 0.00000 0.50005 50 2PZ 0.02365 -0.05712 0.00000 0.00000 0.60307 51 3S -0.19353 0.43049 0.00000 0.00000 -0.15971 52 3PX 0.00000 0.00000 0.25384 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.25384 0.00000 54 3PZ 0.02280 -0.05668 0.00000 0.00000 0.39013 55 4XX -0.01283 -0.00810 0.00000 -0.01309 -0.00027 56 4YY -0.01283 -0.00810 0.00000 0.01309 -0.00027 57 4ZZ -0.01262 -0.00967 0.00000 0.00000 0.00472 58 4XY 0.00000 0.00000 -0.01512 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.02153 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.02153 0.00000 51 52 53 54 55 51 3S 0.48856 52 3PX 0.00000 0.12921 53 3PY 0.00000 0.00000 0.12921 54 3PZ -0.12513 0.00000 0.00000 0.25352 55 4XX -0.00772 0.00000 -0.00655 0.00018 0.00067 56 4YY -0.00772 0.00000 0.00655 0.00018 -0.00007 57 4ZZ -0.01140 0.00000 0.00000 0.00364 0.00026 58 4XY 0.00000 -0.00756 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.01059 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.01059 0.00000 -0.00066 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 0.00000 0.00000 -0.00076 0.00126 60 4YZ 0.00066 0.00000 0.00000 0.00000 0.00126 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.20651 2 2S 0.15098 0.25788 3 3PX 0.00000 0.00000 0.00006 4 3PY 0.00000 0.00000 0.00000 0.00025 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 0.00011 0.00007 0.00000 8 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 9 3PY 0.00002 0.00019 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 0.00011 0.00007 0.00000 13 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 14 3PY 0.00002 0.00019 0.00000 0.00000 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 0.00022 0.00000 0.00000 0.00000 17 2S 0.00026 0.00292 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 22 2S -0.00016 -0.00089 0.00000 0.00000 -0.00001 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 27 2S -0.00016 -0.00089 0.00000 0.00000 -0.00001 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 31 7 B 1S -0.00164 -0.00449 0.00000 -0.00010 -0.00001 32 2S 0.02551 0.04451 0.00000 0.00131 0.00008 33 2PX 0.00000 0.00000 0.00058 0.00000 0.00000 34 2PY 0.07806 0.08397 0.00000 0.00118 0.00041 35 2PZ 0.00485 0.00519 0.00000 0.00018 0.00009 36 3S 0.02295 0.04356 0.00000 0.00048 0.00002 37 3PX 0.00000 0.00000 0.00027 0.00000 0.00000 38 3PY 0.03797 0.06021 0.00000 0.00003 0.00007 39 3PZ 0.00131 0.00202 0.00000 0.00002 0.00002 40 4XX -0.00067 -0.00305 0.00000 -0.00001 -0.00001 41 4YY 0.00687 0.00829 0.00000 0.00014 0.00003 42 4ZZ -0.00074 -0.00269 0.00000 -0.00002 -0.00001 43 4XY 0.00000 0.00000 -0.00007 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00046 0.00018 0.00000 0.00001 -0.00001 46 8 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 47 2S -0.00003 -0.00142 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.00003 -0.00077 0.00000 0.00000 0.00000 50 2PZ -0.00007 -0.00260 0.00000 0.00000 0.00000 51 3S -0.00159 -0.00921 0.00000 -0.00001 0.00004 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -0.00013 -0.00078 0.00000 0.00000 0.00000 54 3PZ -0.00194 -0.00993 0.00000 0.00002 0.00011 55 4XX 0.00000 -0.00017 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00016 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 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00004 0.00036 0.00000 0.00000 0.00000 6 7 8 9 10 6 2 H 1S 0.20651 7 2S 0.15098 0.25788 8 3PX 0.00000 0.00000 0.00020 9 3PY 0.00000 0.00000 0.00000 0.00011 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 11 3 H 1S -0.00010 -0.00300 0.00002 0.00000 0.00000 12 2S -0.00300 -0.01432 0.00018 0.00000 0.00000 13 3PX 0.00002 0.00018 0.00000 0.00000 0.00000 14 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 17 2S -0.00016 -0.00089 0.00000 0.00000 -0.00001 18 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 22 2S -0.00016 -0.00089 0.00000 0.00000 -0.00001 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.00022 0.00000 0.00000 0.00000 27 2S 0.00026 0.00292 0.00000 0.00000 0.00000 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 31 7 B 1S -0.00164 -0.00449 -0.00007 -0.00002 -0.00001 32 2S 0.02551 0.04451 0.00098 0.00033 0.00008 33 2PX 0.05854 0.06298 0.00037 0.00066 0.00031 34 2PY 0.01951 0.02099 0.00066 0.00007 0.00010 35 2PZ 0.00485 0.00519 0.00013 0.00004 0.00009 36 3S 0.02295 0.04356 0.00036 0.00012 0.00002 37 3PX 0.02847 0.04516 -0.00002 0.00012 0.00005 38 3PY 0.00949 0.01505 0.00012 0.00010 0.00002 39 3PZ 0.00131 0.00202 0.00002 0.00001 0.00002 40 4XX 0.00350 0.00488 0.00006 -0.00001 0.00001 41 4YY -0.00027 -0.00079 -0.00001 -0.00001 -0.00001 42 4ZZ -0.00074 -0.00269 -0.00002 -0.00001 -0.00001 43 4XY 0.00298 0.00116 0.00003 0.00000 0.00002 44 4XZ 0.00035 0.00014 0.00000 0.00001 -0.00001 45 4YZ 0.00012 0.00005 0.00001 0.00000 0.00000 46 8 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 47 2S -0.00003 -0.00142 0.00000 0.00000 0.00000 48 2PX -0.00002 -0.00058 0.00000 0.00000 0.00000 49 2PY -0.00001 -0.00019 0.00000 0.00000 0.00000 50 2PZ -0.00007 -0.00260 0.00000 0.00000 0.00000 51 3S -0.00159 -0.00921 -0.00001 0.00000 0.00004 52 3PX -0.00010 -0.00059 0.00000 0.00000 0.00000 53 3PY -0.00003 -0.00020 0.00000 0.00000 0.00000 54 3PZ -0.00194 -0.00993 0.00002 0.00001 0.00011 55 4XX 0.00000 0.00006 0.00000 0.00000 0.00000 56 4YY 0.00000 -0.00011 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 0.00003 0.00027 0.00000 0.00000 0.00000 60 4YZ 0.00001 0.00009 0.00000 0.00000 0.00000 11 12 13 14 15 11 3 H 1S 0.20651 12 2S 0.15098 0.25788 13 3PX 0.00000 0.00000 0.00020 14 3PY 0.00000 0.00000 0.00000 0.00011 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 -0.00001 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00022 0.00000 0.00000 0.00000 22 2S 0.00026 0.00292 0.00000 0.00000 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 27 2S -0.00016 -0.00089 0.00000 0.00000 -0.00001 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 31 7 B 1S -0.00164 -0.00449 -0.00007 -0.00002 -0.00001 32 2S 0.02551 0.04451 0.00098 0.00033 0.00008 33 2PX 0.05854 0.06298 0.00037 0.00066 0.00031 34 2PY 0.01951 0.02099 0.00066 0.00007 0.00010 35 2PZ 0.00485 0.00519 0.00013 0.00004 0.00009 36 3S 0.02295 0.04356 0.00036 0.00012 0.00002 37 3PX 0.02847 0.04516 -0.00002 0.00012 0.00005 38 3PY 0.00949 0.01505 0.00012 0.00010 0.00002 39 3PZ 0.00131 0.00202 0.00002 0.00001 0.00002 40 4XX 0.00350 0.00488 0.00006 -0.00001 0.00001 41 4YY -0.00027 -0.00079 -0.00001 -0.00001 -0.00001 42 4ZZ -0.00074 -0.00269 -0.00002 -0.00001 -0.00001 43 4XY 0.00298 0.00116 0.00003 0.00000 0.00002 44 4XZ 0.00035 0.00014 0.00000 0.00001 -0.00001 45 4YZ 0.00012 0.00005 0.00001 0.00000 0.00000 46 8 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 47 2S -0.00003 -0.00142 0.00000 0.00000 0.00000 48 2PX -0.00002 -0.00058 0.00000 0.00000 0.00000 49 2PY -0.00001 -0.00019 0.00000 0.00000 0.00000 50 2PZ -0.00007 -0.00260 0.00000 0.00000 0.00000 51 3S -0.00159 -0.00921 -0.00001 0.00000 0.00004 52 3PX -0.00010 -0.00059 0.00000 0.00000 0.00000 53 3PY -0.00003 -0.00020 0.00000 0.00000 0.00000 54 3PZ -0.00194 -0.00993 0.00002 0.00001 0.00011 55 4XX 0.00000 0.00006 0.00000 0.00000 0.00000 56 4YY 0.00000 -0.00011 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 0.00003 0.00027 0.00000 0.00000 0.00000 60 4YZ 0.00001 0.00009 0.00000 0.00000 0.00000 16 17 18 19 20 16 4 H 1S 0.20931 17 2S 0.07022 0.06748 18 3PX 0.00000 0.00000 0.00030 19 3PY 0.00000 0.00000 0.00000 0.00095 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 0.00020 -0.00003 0.00000 23 3PX 0.00000 -0.00012 0.00000 0.00001 0.00000 24 3PY 0.00022 0.00029 0.00001 0.00002 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 0.00020 -0.00003 0.00000 28 3PX 0.00000 -0.00012 0.00000 0.00001 0.00000 29 3PY 0.00022 0.00029 0.00001 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.00031 -0.00246 0.00000 0.00000 0.00003 35 2PZ -0.00050 -0.00458 0.00000 -0.00001 0.00017 36 3S -0.00121 0.00178 0.00000 -0.00004 -0.00002 37 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 38 3PY -0.00200 -0.00444 0.00000 0.00000 0.00004 39 3PZ -0.00164 -0.00304 0.00000 -0.00005 0.00010 40 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 41 4YY 0.00002 0.00041 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 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00007 0.00017 0.00000 0.00000 0.00000 46 8 N 1S -0.00171 0.00010 0.00000 -0.00035 -0.00006 47 2S 0.02709 -0.00263 0.00000 0.00441 0.00084 48 2PX 0.00000 0.00000 0.00181 0.00000 0.00000 49 2PY 0.08487 0.02965 0.00000 0.00296 0.00109 50 2PZ 0.01169 0.00516 0.00000 0.00166 0.00105 51 3S 0.03829 -0.01480 0.00000 0.00280 0.00077 52 3PX 0.00000 0.00000 0.00150 0.00000 0.00000 53 3PY 0.07324 0.04092 0.00000 0.00017 0.00034 54 3PZ 0.01179 0.00928 0.00000 0.00056 0.00178 55 4XX -0.00140 -0.00180 0.00000 -0.00008 -0.00001 56 4YY 0.00244 0.00198 0.00000 -0.00002 0.00001 57 4ZZ -0.00032 0.00035 0.00000 -0.00006 0.00001 58 4XY 0.00000 0.00000 -0.00012 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00007 0.00000 0.00000 60 4YZ 0.00273 0.00036 0.00000 0.00010 -0.00003 21 22 23 24 25 21 5 H 1S 0.20931 22 2S 0.07022 0.06748 23 3PX 0.00000 0.00000 0.00079 24 3PY 0.00000 0.00000 0.00000 0.00046 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 26 6 H 1S -0.00092 -0.00633 0.00022 0.00000 0.00000 27 2S -0.00633 -0.00861 0.00017 0.00000 0.00000 28 3PX 0.00022 0.00017 0.00003 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 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 -0.00023 -0.00185 0.00000 0.00000 0.00003 34 2PY -0.00008 -0.00062 0.00000 0.00000 0.00001 35 2PZ -0.00050 -0.00458 -0.00001 0.00000 0.00017 36 3S -0.00121 0.00178 -0.00003 -0.00001 -0.00002 37 3PX -0.00150 -0.00333 0.00000 0.00000 0.00003 38 3PY -0.00050 -0.00111 0.00000 -0.00001 0.00001 39 3PZ -0.00164 -0.00304 -0.00003 -0.00001 0.00010 40 4XX 0.00001 0.00029 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00007 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 0.00005 0.00013 0.00000 0.00000 0.00000 45 4YZ 0.00002 0.00004 0.00000 0.00000 0.00000 46 8 N 1S -0.00171 0.00010 -0.00026 -0.00009 -0.00006 47 2S 0.02709 -0.00263 0.00331 0.00110 0.00084 48 2PX 0.06366 0.02224 0.00079 0.00188 0.00082 49 2PY 0.02122 0.00741 0.00188 0.00022 0.00027 50 2PZ 0.01169 0.00516 0.00125 0.00042 0.00105 51 3S 0.03829 -0.01480 0.00210 0.00070 0.00077 52 3PX 0.05493 0.03069 -0.00007 0.00057 0.00026 53 3PY 0.01831 0.01023 0.00057 0.00060 0.00009 54 3PZ 0.01179 0.00928 0.00042 0.00014 0.00178 55 4XX 0.00057 0.00092 0.00000 -0.00009 -0.00001 56 4YY -0.00135 -0.00097 -0.00012 0.00000 -0.00002 57 4ZZ -0.00032 0.00035 -0.00004 -0.00001 0.00001 58 4XY 0.00182 0.00023 0.00002 -0.00002 0.00002 59 4XZ 0.00204 0.00027 0.00003 0.00006 -0.00002 60 4YZ 0.00068 0.00009 0.00006 0.00001 -0.00001 26 27 28 29 30 26 6 H 1S 0.20931 27 2S 0.07022 0.06748 28 3PX 0.00000 0.00000 0.00079 29 3PY 0.00000 0.00000 0.00000 0.00046 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 -0.00023 -0.00185 0.00000 0.00000 0.00003 34 2PY -0.00008 -0.00062 0.00000 0.00000 0.00001 35 2PZ -0.00050 -0.00458 -0.00001 0.00000 0.00017 36 3S -0.00121 0.00178 -0.00003 -0.00001 -0.00002 37 3PX -0.00150 -0.00333 0.00000 0.00000 0.00003 38 3PY -0.00050 -0.00111 0.00000 -0.00001 0.00001 39 3PZ -0.00164 -0.00304 -0.00003 -0.00001 0.00010 40 4XX 0.00001 0.00029 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00007 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 0.00005 0.00013 0.00000 0.00000 0.00000 45 4YZ 0.00002 0.00004 0.00000 0.00000 0.00000 46 8 N 1S -0.00171 0.00010 -0.00026 -0.00009 -0.00006 47 2S 0.02709 -0.00263 0.00331 0.00110 0.00084 48 2PX 0.06366 0.02224 0.00079 0.00188 0.00082 49 2PY 0.02122 0.00741 0.00188 0.00022 0.00027 50 2PZ 0.01169 0.00516 0.00125 0.00042 0.00105 51 3S 0.03829 -0.01480 0.00210 0.00070 0.00077 52 3PX 0.05493 0.03069 -0.00007 0.00057 0.00026 53 3PY 0.01831 0.01023 0.00057 0.00060 0.00009 54 3PZ 0.01179 0.00928 0.00042 0.00014 0.00178 55 4XX 0.00057 0.00092 0.00000 -0.00009 -0.00001 56 4YY -0.00135 -0.00097 -0.00012 0.00000 -0.00002 57 4ZZ -0.00032 0.00035 -0.00004 -0.00001 0.00001 58 4XY 0.00182 0.00023 0.00002 -0.00002 0.00002 59 4XZ 0.00204 0.00027 0.00003 0.00006 -0.00002 60 4YZ 0.00068 0.00009 0.00006 0.00001 -0.00001 31 32 33 34 35 31 7 B 1S 2.04321 32 2S 0.00018 0.18005 33 2PX 0.00000 0.00000 0.28477 34 2PY 0.00000 0.00000 0.00000 0.28477 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.12482 36 3S -0.02516 0.09820 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07333 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07333 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.01533 40 4XX -0.00187 0.00218 0.00000 0.00000 0.00000 41 4YY -0.00187 0.00218 0.00000 0.00000 0.00000 42 4ZZ -0.00149 -0.00393 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S 0.00000 -0.00005 0.00000 0.00000 -0.00094 47 2S -0.00001 0.00050 0.00000 0.00000 0.01636 48 2PX 0.00000 0.00000 -0.00032 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00032 0.00000 50 2PZ -0.00022 0.00729 0.00000 0.00000 0.04451 51 3S 0.00025 -0.00444 0.00000 0.00000 0.04502 52 3PX 0.00000 0.00000 0.00134 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00134 0.00000 54 3PZ -0.00273 0.01608 0.00000 0.00000 0.05583 55 4XX 0.00000 -0.00010 0.00000 0.00000 -0.00010 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 0.08853 37 3PX 0.00000 0.04948 38 3PY 0.00000 0.00000 0.04948 39 3PZ 0.00000 0.00000 0.00000 0.00549 40 4XX 0.00291 0.00000 0.00000 0.00000 0.00172 41 4YY 0.00291 0.00000 0.00000 0.00000 -0.00001 42 4ZZ -0.00362 0.00000 0.00000 0.00000 -0.00037 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S 0.00059 0.00000 0.00000 -0.00015 0.00000 47 2S -0.00895 0.00000 0.00000 0.00188 -0.00015 48 2PX 0.00000 -0.00275 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 -0.00275 0.00000 0.00000 50 2PZ 0.00207 0.00000 0.00000 0.00657 -0.00049 51 3S -0.02821 0.00000 0.00000 0.00978 -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 0.00226 0.00000 0.00000 0.00779 -0.00334 55 4XX -0.00003 0.00000 0.00000 0.00006 0.00001 56 4YY -0.00003 0.00000 0.00000 0.00006 0.00000 57 4ZZ 0.00108 0.00000 0.00000 -0.00032 0.00003 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00052 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00052 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00172 42 4ZZ -0.00037 0.00275 43 4XY 0.00000 0.00000 0.00118 44 4XZ 0.00000 0.00000 0.00000 0.00018 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 46 8 N 1S 0.00000 -0.00014 0.00000 0.00000 0.00000 47 2S -0.00015 0.00360 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00061 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00061 50 2PZ -0.00049 0.00744 0.00000 0.00000 0.00000 51 3S -0.00170 0.00847 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00077 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00077 54 3PZ -0.00334 0.00915 0.00000 0.00000 0.00000 55 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 56 4YY 0.00001 -0.00003 0.00000 0.00000 0.00000 57 4ZZ 0.00003 -0.00032 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00009 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 46 47 48 49 50 46 8 N 1S 2.05991 47 2S -0.02647 0.39926 48 2PX 0.00000 0.00000 0.50005 49 2PY 0.00000 0.00000 0.00000 0.50005 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.60307 51 3S -0.03326 0.33385 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.13182 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.13182 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.20259 55 4XX -0.00065 -0.00515 0.00000 0.00000 0.00000 56 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 57 4ZZ -0.00064 -0.00615 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.48856 52 3PX 0.00000 0.12921 53 3PY 0.00000 0.00000 0.12921 54 3PZ 0.00000 0.00000 0.00000 0.25352 55 4XX -0.00518 0.00000 0.00000 0.00000 0.00067 56 4YY -0.00518 0.00000 0.00000 0.00000 -0.00002 57 4ZZ -0.00764 0.00000 0.00000 0.00000 0.00009 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00067 57 4ZZ 0.00009 0.00051 58 4XY 0.00000 0.00000 0.00049 59 4XZ 0.00000 0.00000 0.00000 0.00126 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00126 Gross orbital populations: 1 1 1 H 1S 0.52246 2 2S 0.58890 3 3PX 0.00107 4 3PY 0.00363 5 3PZ 0.00090 6 2 H 1S 0.52246 7 2S 0.58890 8 3PX 0.00299 9 3PY 0.00171 10 3PZ 0.00090 11 3 H 1S 0.52246 12 2S 0.58890 13 3PX 0.00299 14 3PY 0.00171 15 3PZ 0.00090 16 4 H 1S 0.50803 17 2S 0.16572 18 3PX 0.00416 19 3PY 0.01324 20 3PZ 0.00657 21 5 H 1S 0.50803 22 2S 0.16572 23 3PX 0.01097 24 3PY 0.00643 25 3PZ 0.00657 26 6 H 1S 0.50803 27 2S 0.16572 28 3PX 0.01097 29 3PY 0.00643 30 3PZ 0.00657 31 7 B 1S 1.99158 32 2S 0.51485 33 2PX 0.60232 34 2PY 0.60232 35 2PZ 0.31530 36 3S 0.33512 37 3PX 0.25532 38 3PY 0.25532 39 3PZ 0.04272 40 4XX 0.01262 41 4YY 0.01262 42 4ZZ 0.00904 43 4XY 0.00958 44 4XZ 0.00280 45 4YZ 0.00280 46 8 N 1S 1.99170 47 2S 0.78804 48 2PX 0.80878 49 2PY 0.80878 50 2PZ 0.92303 51 3S 0.84750 52 3PX 0.43257 53 3PY 0.43257 54 3PZ 0.57288 55 4XX -0.01099 56 4YY -0.01099 57 4ZZ -0.01309 58 4XY 0.00459 59 4XZ 0.00812 60 4YZ 0.00812 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766729 -0.020039 -0.020039 0.003400 -0.001439 -0.001439 2 H -0.020039 0.766729 -0.020039 -0.001439 -0.001439 0.003400 3 H -0.020039 -0.020039 0.766729 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418969 -0.021357 -0.021357 5 H -0.001439 -0.001439 0.003400 -0.021357 0.418969 -0.021357 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021357 0.418969 7 B 0.417340 0.417340 0.417340 -0.017535 -0.017535 -0.017535 8 N -0.027545 -0.027545 -0.027545 0.338483 0.338483 0.338483 7 8 1 H 0.417340 -0.027545 2 H 0.417340 -0.027545 3 H 0.417340 -0.027545 4 H -0.017535 0.338483 5 H -0.017535 0.338483 6 H -0.017535 0.338483 7 B 3.582053 0.182852 8 N 0.182852 6.475933 Mulliken charges: 1 1 H -0.116969 2 H -0.116969 3 H -0.116969 4 H 0.302276 5 H 0.302276 6 H 0.302276 7 B 0.035681 8 N -0.591601 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315226 8 N 0.315226 APT charges: 1 1 H -0.235402 2 H -0.235401 3 H -0.235401 4 H 0.180580 5 H 0.180585 6 H 0.180585 7 B 0.527764 8 N -0.363323 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178439 8 N 0.178427 Electronic spatial extent (au): = 117.9535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5652 Tot= 5.5652 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5751 ZZ= -16.1083 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1778 YY= 0.1778 ZZ= -0.3555 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5919 ZZZ= 18.3936 XYY= 0.0000 XXY= -1.5919 XXZ= 8.1088 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1088 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2963 YYYY= -34.2963 ZZZZ= -106.7232 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7843 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4321 XXZZ= -23.5234 YYZZ= -23.5234 XXYZ= -0.7843 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.043495995686D+01 E-N=-2.729564812779D+02 KE= 8.236637547489D+01 Symmetry A' KE= 7.822409430975D+01 Symmetry A" KE= 4.142281165138D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.413432 21.956809 2 (A1)--O -6.674653 10.799454 3 (A1)--O -0.947389 1.854138 4 (E)--O -0.547840 1.347936 5 (E)--O -0.547840 1.347936 6 (A1)--O -0.503767 1.216545 7 (A1)--O -0.346819 1.213960 8 (E)--O -0.266989 0.723205 9 (E)--O -0.266989 0.723205 10 (A1)--V 0.028115 1.063506 11 (E)--V 0.105801 1.056159 12 (E)--V 0.105801 1.056159 13 (A1)--V 0.185680 1.078853 14 (E)--V 0.220636 0.666559 15 (E)--V 0.220636 0.666559 16 (A1)--V 0.249557 1.207392 17 (E)--V 0.455006 1.389702 18 (E)--V 0.455006 1.389702 19 (A1)--V 0.478556 1.641489 20 (E)--V 0.652939 1.724205 21 (E)--V 0.652939 1.724205 22 (A1)--V 0.668620 2.061009 23 (A1)--V 0.788714 2.228204 24 (E)--V 0.801330 2.818009 25 (E)--V 0.801330 2.818009 26 (A1)--V 0.887375 2.302751 27 (E)--V 0.956545 2.076312 28 (E)--V 0.956545 2.076312 29 (A1)--V 0.999421 2.325136 30 (E)--V 1.184979 2.115826 31 (E)--V 1.184979 2.115826 32 (A1)--V 1.441471 2.589152 33 (E)--V 1.549010 2.505686 34 (E)--V 1.549010 2.505686 35 (A1)--V 1.660681 2.851509 36 (E)--V 1.760704 2.729966 37 (E)--V 1.760704 2.729966 38 (A2)--V 2.005148 2.906539 39 (A2)--V 2.086578 2.772312 40 (E)--V 2.180913 3.442010 41 (E)--V 2.180913 3.442010 42 (E)--V 2.270285 3.109384 43 (E)--V 2.270285 3.109384 44 (A1)--V 2.294351 3.614714 45 (E)--V 2.443094 3.301694 46 (E)--V 2.443094 3.301694 47 (A1)--V 2.447995 3.174364 48 (E)--V 2.691520 3.490052 49 (E)--V 2.691520 3.490052 50 (A1)--V 2.724455 3.721881 51 (E)--V 2.906414 3.974052 52 (E)--V 2.906414 3.974052 53 (A1)--V 3.040188 4.391621 54 (A1)--V 3.163381 5.630155 55 (E)--V 3.218764 4.592795 56 (E)--V 3.218764 4.592795 57 (E)--V 3.401666 5.212702 58 (E)--V 3.401666 5.212702 59 (A1)--V 3.637075 7.738855 60 (A1)--V 4.113344 9.217325 Total kinetic energy from orbitals= 8.236637547489D+01 Exact polarizability: 24.110 0.000 24.110 0.000 0.000 22.954 Approx polarizability: 31.244 0.000 31.244 0.000 0.000 26.342 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: NH3BH3 frequency and MOs Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.05827 0.04387 2 H 1 S Ryd( 2S) 0.00014 0.80212 3 H 1 px Ryd( 2p) 0.00001 2.33161 4 H 1 py Ryd( 2p) 0.00029 2.90374 5 H 1 pz Ryd( 2p) 0.00008 2.33620 6 H 2 S Val( 1S) 1.05827 0.04387 7 H 2 S Ryd( 2S) 0.00014 0.80212 8 H 2 px Ryd( 2p) 0.00022 2.76071 9 H 2 py Ryd( 2p) 0.00008 2.47464 10 H 2 pz Ryd( 2p) 0.00008 2.33620 11 H 3 S Val( 1S) 1.05827 0.04387 12 H 3 S Ryd( 2S) 0.00014 0.80212 13 H 3 px Ryd( 2p) 0.00022 2.76071 14 H 3 py Ryd( 2p) 0.00008 2.47464 15 H 3 pz Ryd( 2p) 0.00008 2.33620 16 H 4 S Val( 1S) 0.56150 0.09976 17 H 4 S Ryd( 2S) 0.00110 0.55198 18 H 4 px Ryd( 2p) 0.00022 2.29792 19 H 4 py Ryd( 2p) 0.00056 2.91464 20 H 4 pz Ryd( 2p) 0.00031 2.37498 21 H 5 S Val( 1S) 0.56150 0.09976 22 H 5 S Ryd( 2S) 0.00110 0.55198 23 H 5 px Ryd( 2p) 0.00048 2.76046 24 H 5 py Ryd( 2p) 0.00031 2.45210 25 H 5 pz Ryd( 2p) 0.00031 2.37498 26 H 6 S Val( 1S) 0.56150 0.09976 27 H 6 S Ryd( 2S) 0.00110 0.55198 28 H 6 px Ryd( 2p) 0.00048 2.76046 29 H 6 py Ryd( 2p) 0.00031 2.45210 30 H 6 pz Ryd( 2p) 0.00031 2.37498 31 B 7 S Cor( 1S) 1.99948 -6.58902 32 B 7 S Val( 2S) 0.85099 0.04279 33 B 7 S Ryd( 3S) 0.00019 0.80500 34 B 7 S Ryd( 4S) 0.00001 3.57321 35 B 7 px Val( 2p) 0.95392 0.11550 36 B 7 px Ryd( 3p) 0.00097 0.44953 37 B 7 py Val( 2p) 0.95392 0.11550 38 B 7 py Ryd( 3p) 0.00097 0.44953 39 B 7 pz Val( 2p) 0.40526 0.09575 40 B 7 pz Ryd( 3p) 0.00133 0.48330 41 B 7 dxy Ryd( 3d) 0.00093 1.98433 42 B 7 dxz Ryd( 3d) 0.00008 1.70340 43 B 7 dyz Ryd( 3d) 0.00008 1.70340 44 B 7 dx2y2 Ryd( 3d) 0.00093 1.98433 45 B 7 dz2 Ryd( 3d) 0.00143 1.93877 46 N 8 S Cor( 1S) 1.99973 -14.26088 47 N 8 S Val( 2S) 1.43848 -0.67187 48 N 8 S Ryd( 3S) 0.00104 1.39021 49 N 8 S Ryd( 4S) 0.00000 3.83675 50 N 8 px Val( 2p) 1.44430 -0.27996 51 N 8 px Ryd( 3p) 0.00046 0.76247 52 N 8 py Val( 2p) 1.44430 -0.27996 53 N 8 py Ryd( 3p) 0.00046 0.76247 54 N 8 pz Val( 2p) 1.62711 -0.30118 55 N 8 pz Ryd( 3p) 0.00337 0.79995 56 N 8 dxy Ryd( 3d) 0.00029 2.38733 57 N 8 dxz Ryd( 3d) 0.00111 2.16249 58 N 8 dyz Ryd( 3d) 0.00111 2.16249 59 N 8 dx2y2 Ryd( 3d) 0.00029 2.38733 60 N 8 dz2 Ryd( 3d) 0.00004 2.30072 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05879 0.00000 1.05827 0.00052 1.05879 H 2 -0.05879 0.00000 1.05827 0.00052 1.05879 H 3 -0.05879 0.00000 1.05827 0.00052 1.05879 H 4 0.43631 0.00000 0.56150 0.00219 0.56369 H 5 0.43631 0.00000 0.56150 0.00219 0.56369 H 6 0.43631 0.00000 0.56150 0.00219 0.56369 B 7 -0.17048 1.99948 3.16409 0.00692 5.17048 N 8 -0.96209 1.99973 5.95417 0.00819 7.96209 ======================================================================= * Total * 0.00000 3.99921 13.97756 0.02323 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97756 ( 99.8397% of 14) Natural Minimal Basis 17.97677 ( 99.8709% of 18) Natural Rydberg Basis 0.02323 ( 0.1291% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.06) H 2 1S( 1.06) H 3 1S( 1.06) H 4 1S( 0.56) H 5 1S( 0.56) H 6 1S( 0.56) B 7 [core]2S( 0.85)2p( 2.31) N 8 [core]2S( 1.44)2p( 4.52) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.95499 0.04501 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95578 ( 99.684% of 14) ================== ============================ Total Lewis 17.95499 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03580 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04501 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99085) BD ( 1) H 1 - B 7 ( 53.13%) 0.7289* H 1 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0000 0.0162 0.0080 ( 46.87%) 0.6846* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.0000 0.0000 -0.8161 0.0070 -0.2260 -0.0155 0.0000 0.0000 0.0040 -0.0253 -0.0157 2. (1.99085) BD ( 1) H 2 - B 7 ( 53.13%) 0.7289* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0140 -0.0081 0.0080 ( 46.87%) 0.6846* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.7067 0.0060 0.4080 -0.0035 -0.2260 -0.0155 -0.0219 0.0035 -0.0020 0.0127 -0.0157 3. (1.99085) BD ( 1) H 3 - B 7 ( 53.13%) 0.7289* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0140 -0.0081 0.0080 ( 46.87%) 0.6846* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.7067 -0.0060 0.4080 -0.0035 -0.2260 -0.0155 0.0219 -0.0035 -0.0020 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 0.0000 -0.0312 -0.0049 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.0000 0.0000 0.8160 0.0146 0.3435 0.0045 0.0000 0.0000 0.0199 -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 -0.0270 -0.0156 0.0049 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7067 0.0126 0.4080 0.0073 -0.3435 -0.0045 -0.0098 0.0172 0.0099 -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 -0.0270 0.0156 -0.0049 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7067 0.0126 -0.4080 -0.0073 0.3435 0.0045 -0.0098 0.0172 -0.0099 0.0057 -0.0021 7. (1.99381) BD ( 1) B 7 - N 8 ( 18.11%) 0.4256* B 7 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) -0.0001 -0.3930 0.0205 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.9175 -0.0261 0.0000 0.0000 0.0000 0.0000 -0.0507 ( 81.89%) 0.9049* N 8 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) -0.0001 -0.5943 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8029 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0024 8. (1.99947) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99973) CR ( 1) N 8 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00014) RY*( 1) H 1 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0000 -0.0343 0.1384 11. (0.00001) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 12. (0.00001) RY*( 3) H 1 s( 0.14%)p99.99( 99.86%) 13. (0.00001) RY*( 4) H 1 s( 1.92%)p50.97( 98.08%) 14. (0.00014) RY*( 1) H 2 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0297 0.0172 0.1384 15. (0.00001) RY*( 2) H 2 s( 0.11%)p99.99( 99.89%) 16. (0.00001) RY*( 3) H 2 s( 0.04%)p99.99( 99.96%) 17. (0.00001) RY*( 4) H 2 s( 1.92%)p50.97( 98.08%) 18. (0.00014) RY*( 1) H 3 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0297 0.0172 0.1384 19. (0.00001) RY*( 2) H 3 s( 0.11%)p99.99( 99.89%) 20. (0.00001) RY*( 3) H 3 s( 0.04%)p99.99( 99.96%) 21. (0.00001) RY*( 4) H 3 s( 1.92%)p50.97( 98.08%) 22. (0.00119) RY*( 1) H 4 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0000 -0.0415 0.2941 23. (0.00022) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 24. (0.00021) RY*( 3) H 4 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.0000 0.1385 -0.9448 25. (0.00001) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 26. (0.00119) RY*( 1) H 5 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0359 0.0207 0.2941 27. (0.00022) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 28. (0.00021) RY*( 3) H 5 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 -0.1199 -0.0692 -0.9448 29. (0.00001) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 30. (0.00119) RY*( 1) H 6 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.0359 0.0207 0.2941 31. (0.00022) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 32. (0.00021) RY*( 3) H 6 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.1199 -0.0692 -0.9448 33. (0.00001) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 34. (0.00100) RY*( 1) B 7 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 0.0000 0.0000 0.0000 -0.1269 0.2436 0.0000 0.0000 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 0.0000 0.0000 0.2436 -0.1269 0.0000 36. (0.00067) RY*( 3) B 7 s( 1.84%)p50.81( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0567 0.1224 0.0000 0.0000 0.0000 0.0000 -0.0470 0.9660 0.0000 0.0000 0.0000 0.0000 0.2149 37. (0.00002) RY*( 4) B 7 s( 98.99%)p 0.00( 0.14%)d 0.01( 0.87%) 38. (0.00000) RY*( 5) B 7 s( 98.41%)p 0.02( 1.59%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) B 7 s( 0.00%)p 1.00( 1.81%)d54.31( 98.19%) 40. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 5.84%)d16.13( 94.16%) 41. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 6.04%)d15.57( 93.96%) 42. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 1.61%)d61.16( 98.39%) 43. (0.00000) RY*(10) B 7 s( 0.75%)p 6.79( 5.07%)d99.99( 94.18%) 44. (0.00048) RY*( 1) N 8 s( 59.91%)p 0.63( 37.73%)d 0.04( 2.36%) 0.0000 -0.0191 0.7731 -0.0316 0.0000 0.0000 0.0000 0.0000 0.0350 0.6133 0.0000 0.0000 0.0000 0.0000 -0.1535 45. (0.00032) RY*( 2) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0560 0.0000 0.0000 0.0000 0.0000 -0.2205 0.9734 0.0000 0.0000 0.0000 46. (0.00032) RY*( 3) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0560 0.0000 0.0000 0.0000 0.0000 0.9734 -0.2205 0.0000 47. (0.00003) RY*( 4) N 8 s( 38.63%)p 1.59( 61.31%)d 0.00( 0.06%) 48. (0.00000) RY*( 5) N 8 s( 99.68%)p 0.00( 0.32%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) N 8 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 50. (0.00000) RY*( 7) N 8 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 51. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 52. (0.00000) RY*( 9) N 8 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 53. (0.00000) RY*(10) N 8 s( 1.85%)p 0.31( 0.57%)d52.73( 97.58%) 54. (0.00206) BD*( 1) H 1 - B 7 ( 46.87%) 0.6846* H 1 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0000 -0.0162 -0.0080 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.0000 0.0000 0.8161 -0.0070 0.2260 0.0155 0.0000 0.0000 -0.0040 0.0253 0.0157 55. (0.00206) BD*( 1) H 2 - B 7 ( 46.87%) 0.6846* H 2 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0140 0.0081 -0.0080 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.7067 -0.0060 -0.4080 0.0035 0.2260 0.0155 0.0219 -0.0035 0.0020 -0.0127 0.0157 56. (0.00206) BD*( 1) H 3 - B 7 ( 46.87%) 0.6846* H 3 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0140 0.0081 -0.0080 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.7067 0.0060 -0.4080 0.0035 0.2260 0.0155 -0.0219 0.0035 0.0020 -0.0127 0.0157 57. (0.00812) BD*( 1) H 4 - N 8 ( 72.14%) 0.8494* H 4 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0000 -0.0312 -0.0049 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.0000 0.0000 0.8160 0.0146 0.3435 0.0045 0.0000 0.0000 0.0199 -0.0114 -0.0021 58. (0.00812) BD*( 1) H 5 - N 8 ( 72.14%) 0.8494* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0270 -0.0156 0.0049 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7067 0.0126 0.4080 0.0073 -0.3435 -0.0045 -0.0098 0.0172 0.0099 -0.0057 0.0021 59. (0.00812) BD*( 1) H 6 - N 8 ( 72.14%) 0.8494* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0270 0.0156 -0.0049 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7067 0.0126 -0.4080 -0.0073 0.3435 0.0045 -0.0098 0.0172 -0.0099 0.0057 -0.0021 60. (0.00526) BD*( 1) B 7 - N 8 ( 81.89%) 0.9049* B 7 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) -0.0001 -0.3930 0.0205 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.9175 -0.0261 0.0000 0.0000 0.0000 0.0000 -0.0507 ( 18.11%) -0.4256* N 8 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) -0.0001 -0.5943 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8029 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0024 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) H 1 - B 7 75.4 90.0 -- -- -- 106.6 270.0 2.0 2. BD ( 1) H 2 - B 7 75.4 330.0 -- -- -- 106.6 150.0 2.0 3. BD ( 1) H 3 - B 7 75.4 210.0 -- -- -- 106.6 30.0 2.0 4. BD ( 1) H 4 - N 8 111.0 270.0 -- -- -- 67.3 90.0 1.7 5. BD ( 1) H 5 - N 8 111.0 30.0 -- -- -- 67.3 210.0 1.7 6. BD ( 1) H 6 - N 8 111.0 150.0 -- -- -- 67.3 330.0 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 / 35. RY*( 2) B 7 0.52 1.22 0.023 4. BD ( 1) H 4 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 5. BD ( 1) H 5 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 6. BD ( 1) H 6 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 7. BD ( 1) B 7 - N 8 / 22. RY*( 1) H 4 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 26. RY*( 1) H 5 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 30. RY*( 1) H 6 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 57. BD*( 1) H 4 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 58. BD*( 1) H 5 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 59. BD*( 1) H 6 - N 8 1.47 1.02 0.035 8. CR ( 1) B 7 / 60. BD*( 1) B 7 - N 8 1.02 6.86 0.075 9. CR ( 1) N 8 / 36. RY*( 3) B 7 0.92 14.87 0.104 9. CR ( 1) N 8 / 60. BD*( 1) B 7 - N 8 0.51 14.53 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - B 7 1.99085 -0.33981 57(v),60(g) 2. BD ( 1) H 2 - B 7 1.99085 -0.33981 59(v),60(g) 3. BD ( 1) H 3 - B 7 1.99085 -0.33981 58(v),60(g) 4. BD ( 1) H 4 - N 8 1.99648 -0.67477 60(g),35(v) 5. BD ( 1) H 5 - N 8 1.99648 -0.67477 60(g) 6. BD ( 1) H 6 - N 8 1.99648 -0.67477 60(g) 7. BD ( 1) B 7 - N 8 1.99381 -0.59796 57(g),58(g),59(g),22(v) 26(v),30(v) 8. CR ( 1) B 7 1.99947 -6.58909 60(g) 9. CR ( 1) N 8 1.99973 -14.26075 36(v),60(g) 10. RY*( 1) H 1 0.00014 0.83237 11. RY*( 2) H 1 0.00001 2.33161 12. RY*( 3) H 1 0.00001 2.90612 13. RY*( 4) H 1 0.00001 2.30138 14. RY*( 1) H 2 0.00014 0.83237 15. RY*( 2) H 2 0.00001 2.76259 16. RY*( 3) H 2 0.00001 2.47513 17. RY*( 4) H 2 0.00001 2.30138 18. RY*( 1) H 3 0.00014 0.83237 19. RY*( 2) H 3 0.00001 2.76259 20. RY*( 3) H 3 0.00001 2.47513 21. RY*( 4) H 3 0.00001 2.30138 22. RY*( 1) H 4 0.00119 0.71999 23. RY*( 2) H 4 0.00022 2.29792 24. RY*( 3) H 4 0.00021 2.15137 25. RY*( 4) H 4 0.00001 2.96011 26. RY*( 1) H 5 0.00119 0.71999 27. RY*( 2) H 5 0.00022 2.29792 28. RY*( 3) H 5 0.00021 2.15137 29. RY*( 4) H 5 0.00001 2.96011 30. RY*( 1) H 6 0.00119 0.71999 31. RY*( 2) H 6 0.00022 2.29792 32. RY*( 3) H 6 0.00021 2.15137 33. RY*( 4) H 6 0.00001 2.96011 34. RY*( 1) B 7 0.00100 0.54824 35. RY*( 2) B 7 0.00100 0.54824 36. RY*( 3) B 7 0.00067 0.60728 37. RY*( 4) B 7 0.00002 0.82441 38. RY*( 5) B 7 0.00000 3.51455 39. RY*( 6) B 7 0.00000 1.95199 40. RY*( 7) B 7 0.00000 1.63079 41. RY*( 8) B 7 0.00000 1.63810 42. RY*( 9) B 7 0.00000 1.94468 43. RY*( 10) B 7 0.00000 1.83579 44. RY*( 1) N 8 0.00048 1.25772 45. RY*( 2) N 8 0.00032 2.28891 46. RY*( 3) N 8 0.00032 2.28891 47. RY*( 4) N 8 0.00003 0.95481 48. RY*( 5) N 8 0.00000 3.82321 49. RY*( 6) N 8 0.00000 2.25286 50. RY*( 7) N 8 0.00000 0.76437 51. RY*( 8) N 8 0.00000 0.76597 52. RY*( 9) N 8 0.00000 2.25126 53. RY*( 10) N 8 0.00000 2.29890 54. BD*( 1) H 1 - B 7 0.00206 0.48687 55. BD*( 1) H 2 - B 7 0.00206 0.48687 56. BD*( 1) H 3 - B 7 0.00206 0.48687 57. BD*( 1) H 4 - N 8 0.00812 0.41799 58. BD*( 1) H 5 - N 8 0.00812 0.41799 59. BD*( 1) H 6 - N 8 0.00812 0.41799 60. BD*( 1) B 7 - N 8 0.00526 0.26754 ------------------------------- Total Lewis 17.95499 ( 99.7499%) Valence non-Lewis 0.03580 ( 0.1989%) Rydberg non-Lewis 0.00921 ( 0.0512%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0615 -0.0457 -0.0066 21.6960 21.7019 40.6020 Low frequencies --- 266.0404 632.3708 640.1448 Diagonal vibrational polarizability: 2.5455172 2.5455349 5.0198650 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 A1 E Frequencies -- 266.0241 632.3708 640.1446 Red. masses -- 1.0078 4.9952 1.0452 Frc consts -- 0.0420 1.1769 0.2523 IR Inten -- 0.0000 13.9872 3.5384 Atom AN X Y Z X Y Z X Y Z 1 1 0.36 0.00 0.00 0.00 0.03 0.29 0.00 -0.11 0.46 2 1 -0.18 -0.32 0.00 0.03 -0.02 0.29 -0.02 -0.14 -0.23 3 1 -0.18 0.32 0.00 -0.03 -0.02 0.29 0.02 -0.14 -0.23 4 1 0.45 0.00 0.00 0.00 0.00 -0.36 0.00 -0.17 0.59 5 1 -0.22 0.39 0.00 0.00 0.00 -0.36 0.02 -0.20 -0.29 6 1 -0.22 -0.39 0.00 0.00 0.00 -0.36 -0.02 -0.20 -0.29 7 5 0.00 0.00 0.00 0.00 0.00 0.48 0.00 0.03 0.00 8 7 0.00 0.00 0.00 0.00 0.00 -0.36 0.00 0.05 0.00 4 5 6 E E E Frequencies -- 640.1451 1069.4821 1069.4836 Red. masses -- 1.0452 1.3346 1.3346 Frc consts -- 0.2523 0.8994 0.8994 IR Inten -- 3.5360 40.5362 40.5384 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.00 0.00 0.00 -0.04 0.63 0.17 0.00 0.00 2 1 0.12 0.02 -0.40 -0.06 -0.14 -0.31 0.07 0.06 -0.54 3 1 0.12 -0.02 0.40 0.06 -0.14 -0.31 0.07 -0.06 0.54 4 1 0.21 0.00 0.00 0.00 0.07 -0.45 -0.13 0.00 0.00 5 1 0.18 -0.02 0.51 -0.03 0.11 0.22 -0.08 0.03 -0.39 6 1 0.18 0.02 -0.51 0.03 0.11 0.22 -0.08 -0.03 0.39 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 A1 E E Frequencies -- 1196.7324 1203.6027 1203.6029 Red. masses -- 1.1453 1.0609 1.0609 Frc consts -- 0.9664 0.9055 0.9055 IR Inten -- 108.9944 3.4952 3.4959 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.17 0.55 0.75 0.00 0.00 0.00 -0.13 0.28 2 1 -0.15 0.09 0.55 0.09 0.38 0.24 0.38 0.53 -0.14 3 1 0.15 0.09 0.55 0.09 -0.38 -0.24 -0.38 0.53 -0.14 4 1 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.02 5 1 0.00 0.00 -0.02 0.00 0.01 0.02 0.01 -0.01 0.01 6 1 0.00 0.00 -0.02 0.00 -0.01 -0.02 -0.01 -0.01 0.01 7 5 0.00 0.00 -0.11 -0.07 0.00 0.00 0.00 -0.07 0.00 8 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 10 11 12 A1 E E Frequencies -- 1330.1326 1676.6333 1676.6338 Red. masses -- 1.1793 1.0555 1.0555 Frc consts -- 1.2293 1.7482 1.7482 IR Inten -- 113.6235 27.5377 27.5379 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 2 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 3 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 4 1 0.00 -0.21 0.53 0.75 0.00 0.00 0.00 -0.15 0.29 5 1 0.18 0.11 0.53 0.08 -0.39 -0.25 -0.39 0.52 -0.14 6 1 -0.18 0.11 0.53 0.08 0.39 0.25 0.39 0.52 -0.14 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 A1 E E Frequencies -- 2470.3901 2530.4072 2530.4075 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6742 4.2162 4.2162 IR Inten -- 67.2668 231.3409 231.3163 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.56 0.15 -0.01 0.00 0.00 0.00 0.78 0.22 2 1 0.48 -0.28 0.15 0.58 -0.35 0.19 -0.35 0.18 -0.11 3 1 -0.48 -0.28 0.15 0.58 0.35 -0.19 0.35 0.18 -0.11 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 5 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 7 5 0.00 0.00 -0.04 -0.10 0.00 0.00 0.00 -0.10 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 A1 E E Frequencies -- 3462.5068 3579.3812 3579.3815 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2545 8.2437 8.2437 IR Inten -- 2.5087 27.9234 27.9235 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 1 0.00 0.55 0.18 0.00 0.76 0.28 -0.02 0.00 0.00 5 1 -0.47 -0.27 0.18 0.34 0.18 -0.14 0.57 0.34 -0.25 6 1 0.47 -0.27 0.18 -0.34 0.18 -0.14 0.57 -0.34 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 0.00 -0.08 0.00 -0.08 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 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 -- 24.56486 103.13223 103.13223 X 0.00000 0.92951 0.36880 Y 0.00000 -0.36880 0.92951 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52592 0.83983 0.83983 Rotational constants (GHZ): 73.46841 17.49929 17.49929 Zero-point vibrational energy 183970.5 (Joules/Mol) 43.97000 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.75 909.84 921.02 921.02 1538.74 (Kelvin) 1538.75 1721.83 1731.71 1731.71 1913.76 2412.30 2412.30 3554.34 3640.69 3640.69 4981.77 5149.92 5149.93 Zero-point correction= 0.070071 (Hartree/Particle) Thermal correction to Energy= 0.073910 Thermal correction to Enthalpy= 0.074854 Thermal correction to Gibbs Free Energy= 0.047612 Sum of electronic and zero-point Energies= -83.154619 Sum of electronic and thermal Energies= -83.150780 Sum of electronic and thermal Enthalpies= -83.149836 Sum of electronic and thermal Free Energies= -83.177078 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.379 12.002 57.336 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.013 Vibrational 44.602 6.040 3.090 Vibration 1 0.672 1.735 1.622 Q Log10(Q) Ln(Q) Total Bot 0.125935D-21 -21.899852 -50.426273 Total V=0 0.213965D+11 10.330343 23.786494 Vib (Bot) 0.959684D-32 -32.017872 -73.723875 Vib (Bot) 1 0.727945D+00 -0.137901 -0.317530 Vib (V=0) 0.163051D+01 0.212323 0.488892 Vib (V=0) 1 0.138312D+01 0.140860 0.324343 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192875D+04 3.285277 7.564629 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000056623 -0.000045816 0.000098074 2 1 0.000056623 -0.000045816 -0.000098074 3 1 -0.000113246 -0.000045816 0.000000000 4 1 -0.000052007 0.000058561 -0.000090078 5 1 0.000104014 0.000058561 0.000000000 6 1 -0.000052007 0.000058561 0.000090078 7 5 0.000000000 0.000045759 0.000000000 8 7 0.000000000 -0.000083995 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113246 RMS 0.000063464 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 H 2 H 1 -0.000098( 1) 3 H 1 -0.000098( 2) 2 -0.000217( 8) 4 H 2 -0.000160( 3) 1 -0.000307( 9) 3 0.000194( 14) 0 5 H 4 -0.000090( 4) 2 -0.000129( 10) 1 0.000196( 15) 0 6 H 4 -0.000090( 5) 2 -0.000233( 11) 1 -0.000072( 16) 0 7 B 2 0.000010( 6) 1 0.000034( 12) 3 -0.000042( 17) 0 8 N 7 0.000084( 7) 2 0.000000( 13) 1 0.000000( 18) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000306600 RMS 0.000142260 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. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.20004 B2 -0.01593 0.16455 B3 0.00043 0.00061 0.34715 B4 0.00017 -0.00145 -0.04193 0.31677 B5 -0.00032 0.00038 0.16612 -0.00134 0.31677 B6 -0.11710 -0.05676 -0.23437 0.10568 -0.33929 B7 0.00136 0.00135 -0.23481 -0.09677 -0.09677 A1 0.11278 0.29468 0.00152 -0.00139 0.00014 A2 0.00114 0.00086 0.47166 -0.20742 -0.87323 A3 0.00138 -0.00308 0.08403 0.19952 0.00403 A4 0.00590 0.00056 0.51758 -0.00325 0.50610 A5 0.38536 -0.27452 -0.54783 0.55031 0.48843 A6 0.00224 -0.00007 -0.56324 0.42730 -1.02920 D1 -0.00008 -0.00119 0.73295 -1.32593 0.39736 D2 0.00002 0.00198 0.06753 -0.51369 0.00910 D3 -0.00086 -0.00195 0.17278 -0.00986 0.27780 D4 -0.00168 -0.13684 -0.74068 1.32603 -0.39546 D5 0.00118 -0.00118 0.64519 -0.91132 -0.09755 B6 B7 A1 A2 A3 B6 0.96652 B7 0.07584 0.35756 A1 -0.25912 0.00299 1.11291 A2 1.76109 -0.45122 0.00500 11.25872 A3 0.05897 -0.20750 -0.00404 -0.03346 0.55514 A4 -0.76499 -0.31607 0.01114 -1.17489 -0.03493 A5 -0.93087 0.26643 -0.41145 -8.29735 0.48235 A6 2.01409 0.00000 0.00496 6.32792 0.26113 D1 -1.11650 0.28606 -0.00263 1.40848 -1.28554 D2 -0.39256 0.23035 0.01325 -0.49118 -0.34924 D3 -0.32147 -0.04740 -0.00611 -0.52637 -0.25086 D4 1.16341 -0.33297 -0.30281 -1.42332 1.21983 D5 0.00000 -0.00001 0.00025 5.38006 -0.73750 A4 A5 A6 D1 D2 A4 1.41170 A5 0.47596 8.71258 A6 -2.01595 -3.31672 7.09111 D1 1.09278 -3.92187 -4.01179 9.74686 D2 0.00957 -0.50231 -1.45269 2.71724 1.52528 D3 0.61631 0.04099 -1.11293 1.09854 -0.29577 D4 -1.07357 4.08665 4.14526 -9.77835 -2.69890 D5 0.21722 -5.80590 0.00000 6.72431 1.47991 D3 D4 D5 D3 0.83787 D4 -1.10359 10.36317 D5 0.47751 -6.94804 6.64071 ITU= 0 Eigenvalues --- 0.00576 0.01600 0.04179 0.04923 0.07197 Eigenvalues --- 0.08983 0.09691 0.10455 0.16055 0.22737 Eigenvalues --- 0.25072 0.49637 1.05685 1.11443 1.63810 Eigenvalues --- 2.64804 22.09428 31.76265 Angle between quadratic step and forces= 71.59 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 3.83275 -0.00010 0.00000 -0.00080 -0.00080 3.83195 B2 3.83275 -0.00010 0.00000 -0.00080 -0.00080 3.83195 B3 4.86605 -0.00016 0.00000 -0.00124 -0.00124 4.86481 B4 3.11194 -0.00009 0.00000 -0.00025 -0.00025 3.11169 B5 3.11194 -0.00009 0.00000 -0.00025 -0.00025 3.11169 B6 2.28665 0.00001 0.00000 -0.00051 -0.00051 2.28613 B7 3.15218 0.00008 0.00000 -0.00054 -0.00054 3.15165 A1 1.04720 -0.00022 0.00000 0.00000 0.00000 1.04720 A2 1.49666 -0.00031 0.00000 0.00004 0.00004 1.49670 A3 1.24532 -0.00013 0.00000 -0.00006 -0.00006 1.24526 A4 1.64493 -0.00023 0.00000 -0.00004 -0.00004 1.64489 A5 0.57706 0.00003 0.00000 -0.00003 -0.00003 0.57703 A6 1.82557 0.00000 0.00000 -0.00006 -0.00006 1.82550 D1 -1.14491 0.00019 0.00000 0.00004 0.00004 -1.14487 D2 -0.98337 0.00020 0.00000 0.00000 0.00000 -0.98336 D3 0.00000 -0.00007 0.00000 0.00000 0.00000 0.00000 D4 -0.48019 -0.00004 0.00000 0.00011 0.00011 -0.48009 D5 -1.98238 0.00000 0.00000 0.00009 0.00009 -1.98229 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.001236 0.001800 YES RMS Displacement 0.000442 0.001200 YES Predicted change in Energy=-1.785041D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.0282 -DE/DX = -0.0001 ! ! B2 2.0282 -DE/DX = -0.0001 ! ! B3 2.575 -DE/DX = -0.0002 ! ! B4 1.6468 -DE/DX = -0.0001 ! ! B5 1.6468 -DE/DX = -0.0001 ! ! B6 1.21 -DE/DX = 0.0 ! ! B7 1.6681 -DE/DX = 0.0001 ! ! A1 60.0 -DE/DX = -0.0002 ! ! A2 85.7525 -DE/DX = -0.0003 ! ! A3 71.3515 -DE/DX = -0.0001 ! ! A4 94.2475 -DE/DX = -0.0002 ! ! A5 33.063 -DE/DX = 0.0 ! ! A6 104.5972 -DE/DX = 0.0 ! ! D1 -65.5988 -DE/DX = 0.0002 ! ! D2 -56.3428 -DE/DX = 0.0002 ! ! D3 0.0 -DE/DX = -0.0001 ! ! D4 -27.5131 -DE/DX = 0.0 ! ! D5 -113.582 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-107|Freq|RB3LYP|6-31G(d,p)|B1H6N1|HZ6415|17 -May-2018|1||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |NH3BH3 frequency and MOs||0,1|H|H,1,B1|H,1,B2,2,A1|H,2,B3,1,A2,3,D1,0 |H,4,B4,2,A3,1,D2,0|H,4,B5,2,A4,1,D3,0|B,2,B6,1,A5,3,D4,0|N,7,B7,2,A6, 1,D5,0||B1=2.02820161|B2=2.02820161|B3=2.5750003|B4=1.64676943|B5=1.64 676943|B6=1.21004129|B7=1.668064|A1=60.00001288|A2=85.75253458|A3=71.3 5150945|A4=94.24746746|A5=33.06300973|A6=104.59724367|D1=-65.59875565| D2=-56.34281021|D3=0.|D4=-27.51311502|D5=-113.58204177||Version=EM64W- G09RevD.01|State=1-A1|HF=-83.2246901|RMSD=5.647e-009|RMSF=6.346e-005|Z eroPoint=0.0700707|Thermal=0.0739099|Dipole=0.0000002,-2.1895045,0.000 0003|DipoleDeriv=-0.1797153,0.0440318,-0.1301489,-0.006913,-0.196493,- 0.0119736,-0.1301489,0.0762654,-0.3299982,-0.1797287,0.0440178,0.13014 85,-0.0069205,-0.1964758,0.0119859,0.130161,-0.0762424,-0.3299973,-0.4 051475,-0.0880367,0.0000155,0.0138403,-0.1964758,-0.0000004,0.0000029, -0.0000007,-0.1045786,0.1958301,0.0186158,-0.0138109,0.0302815,0.16602 82,0.0524491,-0.0138109,0.0322436,0.1798827,0.1719105,-0.0372288,0.000 0009,-0.0605519,0.1660411,-0.0000004,0.0000012,0.0000011,0.2038033,0.1 958291,0.0186154,0.0138107,0.0302756,0.1660411,-0.0524397,0.0138104,-0 .0322405,0.1798846,0.3996634,-0.0000245,-0.0000155,-0.0000342,0.783983 1,-0.0000593,-0.0000155,-0.0000425,0.3996455,-0.1986209,-0.0000061,-0. 0000161,0.0000102,-0.6927092,0.0000177,-0.0000161,-0.0000106,-0.198639 4|Polar=24.1102522,-0.0002192,22.9538254,-0.0003066,-0.0003797,24.1098 981|PG=C03V [C3(B1N1),3SGV(H2)]|NImag=0||0.07578567,-0.02400864,0.0502 1938,0.07687069,-0.04158417,0.16454826,0.00702283,-0.00322203,-0.00770 420,0.07578564,-0.00322203,0.00436698,0.00452319,-0.02400866,0.0502194 0,0.00770419,-0.00452320,-0.01288905,-0.07687067,0.04158421,0.16454826 ,-0.00791108,-0.00230619,-0.00091790,-0.00791108,-0.00230618,0.0009179 0,0.20892956,0.00552821,0.00436698,-0.00052877,0.00552822,0.00436698,0 .00052876,0.04801731,0.05021940,-0.01632629,-0.00505196,0.00204486,0.0 1632629,0.00505196,0.00204486,-0.00000002,0.,0.03140434,0.00102714,-0. 00001428,0.00036222,-0.00046258,-0.00032836,0.00035143,-0.00047216,-0. 00033212,0.00017847,0.14507423,-0.00065919,-0.00667781,-0.00114176,-0. 00016467,0.00191973,-0.00113239,-0.00089835,0.00191973,-0.00070881,-0. 06414686,0.08775308,0.00036222,-0.00002474,0.00144540,0.00018401,-0.00 057308,-0.00016622,0.00034590,-0.00057090,-0.00015664,0.14868941,-0.11 110561,0.31676591,-0.00000846,0.00066048,0.00007818,-0.00000846,0.0006 6048,-0.00007818,0.00165452,0.00002857,0.,-0.01460407,-0.00760388,0.00 281956,0.40261174,0.00106302,0.00191973,0.00042359,0.00106302,0.001919 73,-0.00042359,0.00131839,-0.00667781,0.,0.01583229,0.00305977,-0.0003 6058,0.12829379,0.08775315,-0.00008925,0.00000217,-0.00062034,0.000089 25,-0.00000218,-0.00062034,0.,0.,0.00081801,-0.03194746,-0.01389146,0. 00221294,-0.00000005,-0.00000001,0.05922834,-0.00046258,-0.00032836,-0 .00035143,0.00102714,-0.00001428,-0.00036222,-0.00047216,-0.00033212,- 0.00017847,0.01062144,-0.00822842,-0.01738351,-0.01460406,0.01583230,0 .03194746,0.14507418,-0.00016467,0.00191973,0.00113239,-0.00065919,-0. 00667781,0.00114176,-0.00089835,0.00191973,0.00070881,-0.00822842,0.00 305977,0.01353088,-0.00760388,0.00305977,0.01389146,-0.06414689,0.0877 5315,-0.00018401,0.00057308,-0.00016622,-0.00036222,0.00002474,0.00144 540,-0.00034590,0.00057090,-0.00015664,0.01738351,-0.01353088,-0.02301 257,-0.00281956,0.00036058,0.00221293,-0.14868937,0.11110569,0.3167658 9,-0.07586362,0.01648663,-0.06831632,-0.07586329,0.01648643,0.06831625 ,-0.19419090,-0.03297266,-0.00000014,0.00103696,0.01162429,0.00053992, 0.00197248,-0.02324847,0.00000002,0.00103704,0.01162416,-0.00054011,0. 39524140,0.02068137,-0.04198184,0.03582119,0.02068254,-0.04198106,-0.0 3582279,-0.04136471,-0.04198106,0.00000022,0.00134868,-0.00485126,0.00 233598,-0.00269733,-0.00485092,-0.00000005,0.00134862,-0.00485092,-0.0 0233598,0.00000028,0.19710673,-0.06831632,0.02855567,-0.15474847,0.068 31631,-0.02855510,-0.15474859,-0.00000020,0.00000013,-0.03642098,0.000 53992,0.02013386,0.00166041,-0.00000003,-0.00000008,0.00072522,-0.0005 4006,-0.02013380,0.00166066,0.,0.00000048,0.39524140,0.00041000,0.0127 3230,-0.00002109,0.00041056,0.01273235,0.00002085,0.00037357,-0.025465 02,-0.00000012,-0.14222076,0.07007723,-0.13555786,-0.37701437,-0.14015 401,-0.00000012,-0.14222098,0.07007704,0.13555817,-0.05337081,0.000001 37,0.00000076,0.71363302,0.00078138,-0.01413290,0.00135340,0.00078090, -0.01413340,-0.00135206,-0.00156137,-0.01413340,0.00000025,0.05586928, -0.08618325,0.09676841,-0.11173829,-0.08618325,0.00000009,0.05586921,- 0.08618326,-0.09676816,-0.00000107,-0.05661194,-0.00000186,-0.00000118 ,0.35756226,-0.00002109,0.02205299,0.00038565,0.00002124,-0.02205345,0 .00038554,-0.00000051,-0.00000018,0.00042253,-0.13555786,0.12137729,-0 .29874943,0.00000019,0.00000006,-0.06395653,0.13555786,-0.12137691,-0. 29874992,0.00000076,0.00000238,-0.05336993,-0.00000041,-0.00000205,0.7 1363254||-0.00005662,0.00004582,-0.00009807,-0.00005662,0.00004582,0.0 0009807,0.00011325,0.00004582,0.,0.00005201,-0.00005856,0.00009008,-0. 00010401,-0.00005856,0.,0.00005201,-0.00005856,-0.00009008,0.,-0.00004 576,0.,0.,0.00008399,0.|||@ ...THE PHYSICISTS HAVE MADE THEIR UNIVERSE, AND IF YOU DO NOT LIKE IT, YOU MUST MAKE YOUR OWN. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 1 minutes 55.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 17 15:07:20 2018.