Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6120. 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 03-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\rkf16\2nd year labs\Inorganic comp\RKF_NH3BH3_fre.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 fre ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.24176 -1.17092 -0.01264 H -1.24175 0.57451 1.02036 H -1.24175 0.59641 -1.00772 H 1.09679 0.95071 0.01026 H 1.0968 -0.48423 0.8182 H 1.0968 -0.46646 -0.82846 B -0.9368 0. 0. N 0.73127 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.241757 -1.170915 -0.012639 2 1 0 -1.241748 0.574514 1.020362 3 1 0 -1.241750 0.596406 -1.007721 4 1 0 1.096789 0.950708 0.010259 5 1 0 1.096802 -0.484234 0.818202 6 1 0 1.096800 -0.466463 -0.828462 7 5 0 -0.936799 -0.000001 0.000000 8 7 0 0.731265 -0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028204 0.000000 3 H 2.028204 2.028201 0.000000 4 H 3.157627 2.574992 2.574991 0.000000 5 H 2.575012 2.575001 3.157626 1.646764 0.000000 6 H 2.575008 3.157624 2.575003 1.646762 1.646760 7 B 1.210041 1.210041 1.210041 2.244868 2.244876 8 N 2.294344 2.294338 2.294339 1.018607 1.018604 6 7 8 6 H 0.000000 7 B 2.244874 0.000000 8 N 1.018603 1.668064 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.047599 1.205525 1.207313 2 1 0 -1.035535 -0.508499 1.257871 3 1 0 0.991062 -0.589153 1.258507 4 1 0 -0.038718 -0.981373 -1.068786 5 1 0 -0.804750 0.475780 -1.110370 6 1 0 0.840707 0.410299 -1.109854 7 5 0 0.000787 0.027129 0.936406 8 7 0 -0.000614 -0.021175 -0.730958 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4686093 17.4993007 17.4992913 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4349857248 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.41D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2587155. 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) = -83.2246907211 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2557731. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 1.38D+01 1.88D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.66D-01 1.07D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.01D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 3.30D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.33D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.10D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 124 with 27 vectors. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22064 0.24956 0.45500 0.45501 0.47856 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78872 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44147 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27028 2.27028 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44309 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90641 2.90642 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21877 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11334 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 1 1 H 1S 0.00004 -0.00063 0.00783 -0.00137 0.02014 2 2S 0.00008 0.00507 0.00792 -0.00131 0.01930 3 3PX 0.00000 -0.00001 -0.00005 0.00091 0.00004 4 3PY -0.00001 -0.00030 -0.00136 0.00000 -0.00046 5 3PZ 0.00002 -0.00009 -0.00079 0.00004 -0.00058 6 2 H 1S 0.00004 -0.00063 0.00783 -0.01676 -0.01125 7 2S 0.00008 0.00507 0.00792 -0.01606 -0.01079 8 3PX 0.00001 0.00026 0.00119 -0.00009 -0.00057 9 3PY 0.00001 0.00013 0.00060 -0.00061 0.00056 10 3PZ 0.00002 -0.00010 -0.00085 0.00051 0.00032 11 3 H 1S 0.00004 -0.00063 0.00783 0.01812 -0.00889 12 2S 0.00008 0.00507 0.00792 0.01737 -0.00852 13 3PX -0.00001 -0.00025 -0.00113 -0.00012 0.00060 14 3PY 0.00001 0.00016 0.00069 0.00054 0.00059 15 3PZ 0.00002 -0.00010 -0.00085 -0.00055 0.00024 16 4 H 1S 0.00022 0.00012 0.13830 0.01854 -0.27340 17 2S -0.00040 0.00134 0.01201 0.01046 -0.15423 18 3PX 0.00000 0.00001 0.00074 0.01216 0.00045 19 3PY -0.00008 0.00014 0.01859 0.00016 -0.00954 20 3PZ -0.00003 0.00022 0.00474 0.00043 -0.00625 21 5 H 1S 0.00022 0.00012 0.13830 -0.24604 0.12064 22 2S -0.00040 0.00134 0.01201 -0.13880 0.06806 23 3PX -0.00007 0.00011 0.01561 -0.00424 0.00932 24 3PY 0.00004 -0.00006 -0.00970 0.00884 0.00712 25 3PZ -0.00003 0.00023 0.00555 -0.00613 0.00267 26 6 H 1S 0.00022 0.00012 0.13830 0.22750 0.15276 27 2S -0.00040 0.00134 0.01201 0.12834 0.08618 28 3PX 0.00007 -0.00012 -0.01634 -0.00371 -0.00931 29 3PY 0.00004 -0.00005 -0.00843 -0.00946 0.00662 30 3PZ -0.00003 0.00023 0.00554 0.00571 0.00346 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 -0.00003 0.04714 0.00509 34 2PY -0.00001 -0.00004 -0.00120 -0.00509 0.04712 35 2PZ -0.00021 -0.00146 -0.04150 0.00011 -0.00137 36 3S -0.00073 -0.02600 -0.01980 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00001 -0.00180 -0.00019 38 3PY 0.00001 0.00004 0.00027 0.00019 -0.00180 39 3PZ 0.00024 0.00134 0.00934 0.00000 0.00005 40 4XX 0.00000 -0.00921 -0.00343 -0.00002 -0.00079 41 4YY 0.00000 -0.00921 -0.00341 0.00005 0.00042 42 4ZZ 0.00046 -0.00924 0.01342 -0.00003 0.00037 43 4XY 0.00000 0.00000 0.00000 -0.00112 -0.00002 44 4XZ 0.00000 0.00000 0.00002 -0.00723 -0.00078 45 4YZ 0.00002 0.00000 0.00056 0.00078 -0.00727 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 -0.00005 0.49197 0.05309 49 2PY -0.00002 -0.00001 -0.00185 -0.05308 0.49177 50 2PZ -0.00085 -0.00036 -0.06392 0.00113 -0.01430 51 3S 0.00450 0.00152 0.43480 0.00000 0.00000 52 3PX 0.00000 0.00000 -0.00002 0.25164 0.02715 53 3PY 0.00001 0.00005 -0.00060 -0.02715 0.25154 54 3PZ 0.00033 0.00170 -0.02085 0.00058 -0.00732 55 4XX -0.00828 -0.00020 -0.00880 0.00012 0.01242 56 4YY -0.00828 -0.00020 -0.00880 -0.00004 -0.01339 57 4ZZ -0.00847 -0.00058 -0.00782 -0.00008 0.00096 58 4XY 0.00000 0.00000 0.00000 0.01378 -0.00025 59 4XZ 0.00000 0.00000 0.00000 -0.01975 -0.00209 60 4YZ -0.00001 -0.00001 0.00003 0.00208 -0.01889 6 7 8 9 10 O O O O V Eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 0.02812 1 1 H 1S 0.10019 -0.13724 0.25436 0.09599 0.01760 2 2S 0.07595 -0.14668 0.29762 0.11232 -0.10496 3 3PX -0.00029 0.00024 -0.00212 0.00499 -0.00006 4 3PY -0.00739 0.00596 -0.00528 -0.00222 -0.00153 5 3PZ -0.00274 -0.00083 -0.00448 -0.00169 0.00464 6 2 H 1S 0.10019 -0.13724 -0.04405 -0.26828 0.01760 7 2S 0.07595 -0.14668 -0.05154 -0.31391 -0.10497 8 3PX 0.00647 -0.00530 -0.00329 -0.00447 0.00148 9 3PY 0.00332 -0.00280 0.00434 -0.00320 0.00091 10 3PZ -0.00306 -0.00057 0.00068 0.00498 0.00457 11 3 H 1S 0.10019 -0.13725 -0.21031 0.17228 0.01760 12 2S 0.07595 -0.14668 -0.24608 0.20159 -0.10497 13 3PX -0.00619 0.00506 0.00549 -0.00075 -0.00141 14 3PY 0.00382 -0.00322 0.00071 0.00534 0.00102 15 3PZ -0.00306 -0.00056 0.00381 -0.00329 0.00457 16 4 H 1S -0.06602 -0.04112 0.06199 0.02339 -0.06483 17 2S -0.03296 -0.06123 0.06523 0.02462 -0.84306 18 3PX -0.00024 -0.00011 0.00065 -0.00159 0.00048 19 3PY -0.00588 -0.00264 0.00094 0.00043 0.01196 20 3PZ 0.00837 0.01003 -0.00214 -0.00081 0.00207 21 5 H 1S -0.06601 -0.04112 -0.05125 0.04198 -0.06482 22 2S -0.03295 -0.06123 -0.05394 0.04418 -0.84306 23 3PX -0.00517 -0.00247 -0.00130 -0.00012 0.01007 24 3PY 0.00351 0.00186 -0.00042 -0.00154 -0.00629 25 3PZ 0.00810 0.00990 0.00176 -0.00139 0.00259 26 6 H 1S -0.06601 -0.04112 -0.01073 -0.06538 -0.06482 27 2S -0.03295 -0.06123 -0.01130 -0.06880 -0.84307 28 3PX 0.00543 0.00261 0.00095 0.00083 -0.01054 29 3PY 0.00308 0.00165 -0.00141 0.00082 -0.00547 30 3PZ 0.00810 0.00990 0.00041 0.00221 0.00258 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 -0.00006 -0.00020 -0.11815 0.35522 0.00010 34 2PY -0.00214 -0.00680 0.35507 0.11809 0.00342 35 2PZ -0.07404 -0.23484 -0.01018 -0.00372 0.11806 36 3S 0.15365 -0.13997 0.00000 0.00000 0.21157 37 3PX -0.00001 -0.00004 -0.04964 0.14923 0.00019 38 3PY -0.00037 -0.00145 0.14918 0.04961 0.00647 39 3PZ -0.01271 -0.04994 -0.00428 -0.00156 0.22357 40 4XX -0.00312 -0.01772 -0.01899 -0.00894 -0.00123 41 4YY -0.00311 -0.01768 0.01926 0.00904 -0.00123 42 4ZZ 0.01027 0.03159 -0.00026 -0.00010 -0.00569 43 4XY 0.00000 0.00000 0.01028 -0.02175 0.00000 44 4XZ 0.00001 0.00005 -0.00216 0.00630 0.00000 45 4YZ 0.00045 0.00165 0.00501 0.00160 -0.00015 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 0.00033 0.00032 0.02269 -0.06821 -0.00013 49 2PY 0.01134 0.01101 -0.06818 -0.02268 -0.00465 50 2PZ 0.39098 0.37990 0.00195 0.00071 -0.16045 51 3S 0.05279 0.22895 0.00000 0.00000 1.77328 52 3PX 0.00021 0.00021 0.00736 -0.02213 -0.00025 53 3PY 0.00715 0.00742 -0.02212 -0.00735 -0.00873 54 3PZ 0.24641 0.25592 0.00063 0.00023 -0.30121 55 4XX -0.00144 0.00033 -0.00502 -0.00234 -0.04114 56 4YY -0.00143 0.00033 0.00576 0.00261 -0.04113 57 4ZZ 0.00291 -0.01053 -0.00074 -0.00027 -0.02854 58 4XY 0.00000 0.00000 0.00259 -0.00534 0.00000 59 4XZ 0.00000 -0.00001 -0.00508 0.01522 0.00001 60 4YZ 0.00014 -0.00036 0.01486 0.00492 0.00042 11 12 13 14 15 V V V V V Eigenvalues -- 0.10580 0.10580 0.18568 0.22063 0.22064 1 1 H 1S 0.00551 0.00479 -0.04527 -0.10327 -0.01382 2 2S -0.02056 -0.01786 -0.31437 -1.87765 -0.25135 3 3PX 0.00143 -0.00161 -0.00014 -0.00229 0.01708 4 3PY 0.00033 0.00040 -0.00352 0.00005 -0.00069 5 3PZ 0.00269 0.00234 0.01332 -0.00017 -0.00002 6 2 H 1S -0.00690 0.00238 -0.04528 0.03966 0.09634 7 2S 0.02575 -0.00888 -0.31444 0.72120 1.75181 8 3PX 0.00002 -0.00106 0.00347 -0.00743 0.00302 9 3PY 0.00070 0.00177 0.00220 0.01411 -0.00582 10 3PZ -0.00341 0.00112 0.01316 -0.00034 0.00032 11 3 H 1S 0.00139 -0.00716 -0.04528 0.06360 -0.08252 12 2S -0.00519 0.02674 -0.31446 1.15657 -1.50043 13 3PX 0.00120 -0.00013 -0.00329 0.00731 0.00559 14 3PY 0.00176 0.00046 0.00247 0.01153 0.00891 15 3PZ 0.00063 -0.00353 0.01315 -0.00023 -0.00040 16 4 H 1S -0.10476 -0.09101 0.04232 0.05393 0.00722 17 2S -1.18660 -1.03083 0.43320 0.10239 0.01371 18 3PX -0.00521 0.00628 -0.00008 0.00013 -0.00142 19 3PY 0.00383 0.00289 -0.00193 -0.00152 -0.00015 20 3PZ 0.00421 0.00366 0.00405 -0.01828 -0.00245 21 5 H 1S -0.02643 0.13622 0.04232 -0.03321 0.04309 22 2S -0.29943 1.54305 0.43321 -0.06305 0.08181 23 3PX -0.00353 -0.00468 -0.00173 -0.00008 -0.00114 24 3PY -0.00721 0.00095 0.00121 -0.00095 -0.00074 25 3PZ 0.00130 -0.00564 0.00396 0.01131 -0.01462 26 6 H 1S 0.13119 -0.04522 0.04232 -0.02071 -0.05031 27 2S 1.48604 -0.51221 0.43321 -0.03931 -0.09552 28 3PX 0.00511 0.00226 0.00182 0.00029 -0.00105 29 3PY -0.00048 -0.00748 0.00107 -0.00114 0.00055 30 3PZ -0.00540 0.00208 0.00396 0.00707 0.01708 31 7 B 1S 0.00000 0.00000 0.03311 0.00001 0.00000 32 2S 0.00000 0.00000 -0.02364 -0.00001 0.00001 33 2PX -0.02224 0.02363 0.00030 -0.02821 0.30152 34 2PY -0.02362 -0.02223 0.01045 0.30139 0.02820 35 2PZ 0.00070 0.00062 0.36081 -0.00869 -0.00107 36 3S 0.00000 0.00001 -0.16977 -0.00012 -0.00004 37 3PX 0.09625 -0.10228 0.00115 -0.17641 1.88518 38 3PY 0.10223 0.09621 0.03940 1.88441 0.17628 39 3PZ -0.00304 -0.00270 1.36219 -0.05440 -0.00668 40 4XX 0.00333 0.00245 -0.01402 0.01643 0.00353 41 4YY -0.00310 -0.00224 -0.01400 -0.01713 -0.00361 42 4ZZ -0.00023 -0.00021 0.00819 0.00069 0.00008 43 4XY 0.00296 -0.00397 0.00000 -0.00407 0.01856 44 4XZ 0.00415 -0.00439 0.00002 0.00143 -0.01472 45 4YZ 0.00460 0.00431 0.00074 -0.01360 -0.00122 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 -0.28420 0.30201 0.00028 0.00053 -0.00563 49 2PY -0.30187 -0.28409 0.00967 -0.00563 -0.00053 50 2PZ 0.00899 0.00798 0.33370 0.00017 0.00002 51 3S -0.00001 -0.00001 0.17942 0.00004 0.00001 52 3PX -0.68447 0.72735 0.00067 0.01805 -0.19292 53 3PY -0.72703 -0.68420 0.02323 -0.19284 -0.01804 54 3PZ 0.02165 0.01921 0.80178 0.00561 0.00069 55 4XX 0.01010 0.00746 0.00650 -0.00176 -0.00033 56 4YY -0.01012 -0.00747 0.00647 0.00353 0.00054 57 4ZZ 0.00002 0.00002 -0.03134 -0.00177 -0.00022 58 4XY 0.00859 -0.01165 0.00000 0.00037 -0.00100 59 4XZ -0.00074 0.00085 -0.00004 -0.00332 0.03545 60 4YZ -0.00018 -0.00022 -0.00127 0.03528 0.00329 16 17 18 19 20 V V V V V Eigenvalues -- 0.24956 0.45500 0.45501 0.47856 0.65294 1 1 H 1S 0.00252 0.14647 -0.20512 -0.08519 -0.12669 2 2S -1.37653 0.05351 -0.07493 0.07357 0.64816 3 3PX -0.00017 0.00191 0.00323 0.00043 -0.00027 4 3PY -0.00427 -0.02241 0.03115 0.01082 -0.01452 5 3PZ 0.00073 -0.00579 0.00811 -0.00782 -0.04389 6 2 H 1S 0.00253 0.10441 0.22941 -0.08517 0.06157 7 2S -1.37645 0.03814 0.08379 0.07359 -0.31548 8 3PX 0.00380 0.01542 0.03003 -0.00979 0.00208 9 3PY 0.00202 0.00444 0.01709 -0.00535 -0.01714 10 3PZ 0.00054 -0.00473 -0.01060 -0.00734 0.02205 11 3 H 1S 0.00253 -0.25088 -0.02428 -0.08516 0.06500 12 2S -1.37645 -0.09162 -0.00887 0.07359 -0.33303 13 3PX -0.00363 0.03189 0.00493 0.00933 -0.00299 14 3PY 0.00231 -0.02020 0.00096 -0.00611 -0.01683 15 3PZ 0.00054 0.01158 0.00104 -0.00734 0.02324 16 4 H 1S -0.00704 -0.08230 0.11526 -0.11974 0.70973 17 2S -0.04263 -0.06264 0.08773 0.16127 -0.23744 18 3PX -0.00024 0.01336 0.00904 0.00059 -0.00063 19 3PY -0.00608 0.00555 -0.00887 0.01447 0.01014 20 3PZ -0.00755 0.01670 -0.02338 -0.03083 0.00525 21 5 H 1S -0.00704 0.14095 0.01365 -0.11975 -0.36442 22 2S -0.04264 0.10732 0.01038 0.16125 0.12193 23 3PX -0.00497 -0.00895 0.00779 0.01297 0.02580 24 3PY 0.00291 0.00296 0.01399 -0.00909 0.05032 25 3PZ -0.00781 -0.02898 -0.00321 -0.03016 -0.00432 26 6 H 1S -0.00704 -0.05867 -0.12889 -0.11974 -0.34522 27 2S -0.04264 -0.04465 -0.09813 0.16125 0.11551 28 3PX 0.00519 0.00332 -0.01084 -0.01363 -0.02244 29 3PY 0.00250 -0.01451 0.00261 -0.00803 0.05300 30 3PZ -0.00780 0.01244 0.02636 -0.03016 -0.00420 31 7 B 1S -0.19484 0.00000 0.00000 -0.00082 -0.00002 32 2S 0.29662 0.00002 -0.00001 0.21442 -0.00020 33 2PX -0.00002 -0.78540 -0.60937 -0.00092 0.00503 34 2PY -0.00061 0.60913 -0.78505 -0.03226 0.20809 35 2PZ -0.02155 -0.01705 0.02330 -1.11149 -0.00605 36 3S 3.13737 -0.00005 0.00001 -0.42982 0.00046 37 3PX -0.00004 1.07524 0.83426 0.00105 -0.02519 38 3PY -0.00125 -0.83393 1.07478 0.03732 -1.04272 39 3PZ -0.04463 0.02332 -0.03188 1.28495 0.03032 40 4XX 0.03482 -0.01730 0.02879 0.00084 -0.01900 41 4YY 0.03482 0.01769 -0.02932 0.00086 0.01225 42 4ZZ 0.03510 -0.00039 0.00053 0.02942 0.00669 43 4XY 0.00000 0.03294 0.01970 0.00000 0.00189 44 4XZ 0.00000 -0.01173 -0.00897 0.00003 -0.00327 45 4YZ 0.00001 0.00775 -0.00982 0.00095 -0.13427 46 8 N 1S 0.04561 0.00000 0.00000 0.00821 0.00000 47 2S -0.07648 -0.00001 0.00000 -0.15542 -0.00004 48 2PX -0.00008 0.04437 0.03442 -0.00004 -0.00928 49 2PY -0.00262 -0.03441 0.04435 -0.00149 -0.38412 50 2PZ -0.09034 0.00096 -0.00131 -0.05147 0.01100 51 3S -0.59493 0.00003 -0.00001 0.50758 -0.00002 52 3PX -0.00045 -0.05161 -0.04004 -0.00007 0.02828 53 3PY -0.01569 0.04003 -0.05159 -0.00266 1.17104 54 3PZ -0.54133 -0.00112 0.00153 -0.09145 -0.03378 55 4XX 0.00356 0.01619 -0.02691 -0.07585 -0.13584 56 4YY 0.00359 -0.01684 0.02779 -0.07569 0.13974 57 4ZZ 0.04101 0.00065 -0.00089 0.10726 -0.00393 58 4XY 0.00000 -0.03059 -0.01825 0.00001 0.01509 59 4XZ 0.00004 0.01847 0.01421 0.00018 0.00163 60 4YZ 0.00125 -0.01306 0.01668 0.00613 0.07547 21 22 23 24 25 V V V V V Eigenvalues -- 0.65294 0.66862 0.78872 0.80133 0.80133 1 1 H 1S -0.00199 -0.21644 -0.25799 -0.10514 -0.00242 2 2S 0.01011 -0.58791 -0.27877 0.03300 0.00076 3 3PX -0.01910 -0.00019 -0.00060 -0.00001 0.00324 4 3PY 0.00053 -0.00494 -0.01511 0.00142 -0.00010 5 3PZ -0.00069 -0.01362 0.00564 -0.02880 -0.00066 6 2 H 1S 0.11066 -0.21648 -0.25798 0.05051 0.09229 7 2S -0.56650 -0.58771 -0.27877 -0.01578 -0.02893 8 3PX -0.01453 0.00402 0.01353 -0.00036 0.00249 9 3PY 0.00396 0.00172 0.00725 0.00342 0.00027 10 3PZ 0.03862 -0.01383 0.00499 0.01370 0.02523 11 3 H 1S -0.10870 -0.21648 -0.25799 0.05471 -0.08986 12 2S 0.55633 -0.58774 -0.27877 -0.01710 0.02817 13 3PX -0.01488 -0.00386 -0.01291 0.00050 0.00251 14 3PY -0.00333 0.00204 0.00831 0.00340 -0.00032 15 3PZ -0.03792 -0.01383 0.00498 0.01485 -0.02457 16 4 H 1S 0.01110 0.18903 -0.54935 -0.48172 -0.01111 17 2S -0.00371 0.04837 0.26711 1.64235 0.03790 18 3PX 0.06569 0.00016 0.00310 0.00656 -0.03384 19 3PY -0.00246 0.00430 0.07809 0.14548 0.00471 20 3PZ 0.00010 0.03242 0.00759 0.06199 0.00142 21 5 H 1S 0.60909 0.18923 -0.54928 0.25057 -0.41165 22 2S -0.20379 0.04829 0.26687 -0.85406 1.40339 23 3PX 0.02525 0.00287 0.06585 -0.07876 0.09448 24 3PY 0.02411 -0.00087 -0.04129 0.01437 -0.07889 25 3PZ 0.00403 0.03256 0.01098 -0.03478 0.05879 26 6 H 1S -0.62017 0.18926 -0.54926 0.23131 0.42278 27 2S 0.20750 0.04828 0.26683 -0.78840 -1.44131 28 3PX 0.02257 -0.00295 -0.06893 0.07495 0.10405 29 3PY -0.02439 -0.00063 -0.03593 0.00477 0.07143 30 3PZ -0.00414 0.03256 0.01094 -0.03199 -0.06027 31 7 B 1S 0.00000 -0.10329 -0.05773 0.00001 0.00000 32 2S -0.00004 -1.00562 -0.75705 0.00009 0.00000 33 2PX 0.20818 -0.00005 0.00022 -0.00161 -0.09663 34 2PY -0.00503 -0.00157 0.00754 -0.09659 0.00161 35 2PZ -0.00003 -0.05291 0.26066 0.00278 0.00003 36 3S 0.00009 2.33556 2.21998 -0.00026 -0.00001 37 3PX -1.04316 0.00043 -0.00049 0.00115 0.06912 38 3PY 0.02520 0.01385 -0.01724 0.06911 -0.00116 39 3PZ 0.00015 0.47140 -0.59512 -0.00195 -0.00002 40 4XX -0.00201 -0.03204 -0.09007 0.02457 0.00253 41 4YY 0.00197 -0.03218 -0.08989 -0.02441 -0.00253 42 4ZZ 0.00003 -0.19771 0.13222 -0.00016 0.00000 43 4XY -0.02579 0.00000 0.00001 -0.00292 0.02843 44 4XZ -0.13316 -0.00016 0.00022 0.00010 0.00172 45 4YZ 0.00319 -0.00552 0.00744 0.00337 0.00002 46 8 N 1S 0.00000 0.02549 -0.04287 0.00000 0.00000 47 2S 0.00000 -0.15099 0.56196 -0.00007 -0.00001 48 2PX -0.38426 -0.00057 -0.00004 -0.01428 -0.85569 49 2PY 0.00928 -0.02022 -0.00098 -0.85532 0.01430 50 2PZ 0.00004 -0.69983 -0.03069 0.02481 0.00031 51 3S -0.00001 -0.22926 -1.26357 0.00016 0.00002 52 3PX 1.17150 0.00078 -0.00049 0.02573 1.54169 53 3PY -0.02830 0.02799 -0.01759 1.54101 -0.02576 54 3PZ -0.00015 0.97304 -0.61249 -0.04463 -0.00055 55 4XX -0.01285 0.01027 -0.02225 0.15308 0.01558 56 4YY 0.01287 0.01012 -0.02214 -0.15944 -0.01565 57 4ZZ -0.00002 -0.09721 0.14356 0.00634 0.00007 58 4XY -0.15447 0.00000 0.00001 -0.01837 0.17295 59 4XZ 0.08468 -0.00011 0.00016 -0.00177 -0.13431 60 4YZ -0.00224 -0.00361 0.00554 -0.12387 0.00254 26 27 28 29 30 V V V V V Eigenvalues -- 0.88737 0.95655 0.95655 0.99942 1.18498 1 1 H 1S -0.19562 0.17426 -0.80104 0.57106 -0.07730 2 2S -0.67230 -0.37672 1.73169 -1.61119 0.08915 3 3PX 0.00002 -0.04562 -0.01269 0.00225 0.00063 4 3PY 0.00044 0.01628 -0.06597 0.05647 -0.03817 5 3PZ 0.00311 0.00219 -0.01014 -0.00454 0.10746 6 2 H 1S -0.19562 -0.78087 0.24960 0.57104 0.04015 7 2S -0.67231 1.68809 -0.53961 -1.61113 -0.04631 8 3PX -0.00031 0.05033 -0.03919 -0.05012 -0.05765 9 3PY -0.00007 0.04237 0.03041 -0.02641 0.06197 10 3PZ 0.00312 -0.01303 0.00291 -0.00210 -0.05700 11 3 H 1S -0.19564 0.60657 0.55144 0.57105 0.03715 12 2S -0.67229 -1.31131 -1.19215 -1.61117 -0.04285 13 3PX 0.00030 0.02533 0.05717 0.04787 0.06224 14 3PY -0.00010 -0.05335 0.00553 -0.03031 0.06001 15 3PZ 0.00312 0.01066 0.00810 -0.00207 -0.05290 16 4 H 1S 0.13030 0.01960 -0.09008 -0.11554 0.09365 17 2S -1.08030 0.06741 -0.30989 0.07464 0.12391 18 3PX -0.00273 0.04043 0.00794 0.00063 0.00290 19 3PY -0.06860 0.00287 -0.02093 0.01601 -0.03326 20 3PZ -0.01133 -0.00101 0.00470 0.02276 0.13011 21 5 H 1S 0.13030 0.06822 0.06201 -0.11554 -0.04500 22 2S -1.08029 0.23465 0.21333 0.07462 -0.05955 23 3PX -0.05775 0.02807 -0.00423 0.01300 0.10386 24 3PY 0.03607 0.01497 -0.03348 -0.00752 0.12947 25 3PZ -0.01432 -0.00356 -0.00185 0.02344 -0.06590 26 6 H 1S 0.13030 -0.08781 0.02807 -0.11554 -0.04865 27 2S -1.08028 -0.30209 0.09656 0.07462 -0.06437 28 3PX 0.06045 0.02372 0.01255 -0.01357 -0.09249 29 3PY 0.03137 -0.00160 -0.03779 -0.00646 0.13272 30 3PZ -0.01428 0.00402 -0.00019 0.02343 -0.07085 31 7 B 1S -0.08731 0.00000 0.00000 0.02238 0.00000 32 2S -1.38960 0.00001 -0.00004 -1.68260 0.00000 33 2PX 0.00003 -0.58938 -0.10387 -0.00026 0.00466 34 2PY 0.00092 -0.10381 0.58913 -0.00854 0.07473 35 2PZ 0.03179 0.00351 -0.01698 -0.29439 -0.00217 36 3S 4.21717 -0.00003 0.00010 4.48852 0.00003 37 3PX -0.00072 1.31426 0.23162 0.00029 -0.00674 38 3PY -0.02484 0.23150 -1.31372 0.00920 -0.10812 39 3PZ -0.85731 -0.00782 0.03785 0.31710 0.00313 40 4XX -0.06601 -0.09536 0.31606 0.13199 0.23490 41 4YY -0.06588 0.09699 -0.32402 0.13174 -0.20604 42 4ZZ 0.08350 -0.00163 0.00797 -0.17474 -0.02886 43 4XY 0.00001 -0.35994 -0.10964 -0.00001 -0.01399 44 4XZ 0.00014 0.17571 0.03198 -0.00030 0.03575 45 4YZ 0.00500 0.02615 -0.15419 -0.01026 0.57763 46 8 N 1S 0.01408 0.00000 0.00000 -0.01121 0.00000 47 2S -0.73948 -0.00001 0.00001 0.30359 0.00001 48 2PX 0.00054 -0.14143 -0.02493 0.00009 -0.00486 49 2PY 0.01836 -0.02491 0.14137 0.00299 -0.07802 50 2PZ 0.63339 0.00084 -0.00407 0.10345 0.00227 51 3S 1.37344 0.00003 -0.00003 -0.90109 -0.00003 52 3PX -0.00167 0.38369 0.06762 -0.00032 0.01929 53 3PY -0.05707 0.06759 -0.38353 -0.01101 0.30957 54 3PZ -1.96918 -0.00229 0.01104 -0.38014 -0.00900 55 4XX -0.04597 -0.01439 0.04722 0.03859 -0.22155 56 4YY -0.04603 0.01366 -0.04369 0.03855 0.20274 57 4ZZ -0.11940 0.00073 -0.00353 -0.00978 0.01881 58 4XY 0.00000 -0.05655 -0.01679 0.00000 0.01363 59 4XZ -0.00007 -0.06831 -0.01189 -0.00005 -0.02329 60 4YZ -0.00246 -0.01273 0.07141 -0.00162 -0.37751 31 32 33 34 35 V V V V V Eigenvalues -- 1.18498 1.44147 1.54901 1.54901 1.66068 1 1 H 1S 0.00174 0.21641 -0.06175 0.13365 0.27585 2 2S -0.00201 0.41927 -0.10176 0.22022 -0.42646 3 3PX 0.09716 0.00046 0.03806 0.01627 0.00196 4 3PY -0.00301 0.01184 0.01032 -0.02627 0.04988 5 3PZ -0.00238 0.02611 -0.09359 0.20259 0.07961 6 2 H 1S 0.06607 0.21642 -0.08486 -0.12032 0.27585 7 2S -0.07620 0.41925 -0.13984 -0.19824 -0.42647 8 3PX -0.00777 -0.00980 -0.00205 -0.03632 -0.04206 9 3PY -0.06369 -0.00439 -0.04294 0.00270 -0.01978 10 3PZ -0.08906 0.02658 -0.12692 -0.18174 0.08165 11 3 H 1S -0.06781 0.21641 0.14663 -0.01336 0.27584 12 2S 0.07820 0.41925 0.24160 -0.02199 -0.42647 13 3PX -0.00554 0.00940 -0.02699 0.02466 0.04030 14 3PY 0.06148 -0.00516 0.02800 0.03259 -0.02306 15 3PZ 0.09153 0.02658 0.22065 -0.02112 0.08168 16 4 H 1S -0.00210 -0.52001 -0.07663 0.16584 0.28367 17 2S -0.00279 -0.26032 -0.06181 0.13376 0.02257 18 3PX 0.18970 0.00071 -0.08761 -0.03500 -0.00136 19 3PY -0.00680 0.01798 -0.04801 0.11284 -0.03473 20 3PZ -0.00286 0.01875 0.13194 -0.28561 -0.06848 21 5 H 1S 0.08216 -0.52002 0.18192 -0.01655 0.28366 22 2S 0.10870 -0.26032 0.14675 -0.01335 0.02257 23 3PX 0.02146 0.01476 0.10609 -0.06022 -0.02775 24 3PY 0.09764 -0.00875 -0.08622 -0.07217 0.01547 25 3PZ 0.11045 0.01953 -0.30737 0.03033 -0.06990 26 6 H 1S -0.08006 -0.52002 -0.10531 -0.14927 0.28366 27 2S -0.10592 -0.26033 -0.08494 -0.12041 0.02257 28 3PX 0.01787 -0.01542 0.03153 0.12078 0.02894 29 3PY -0.10510 -0.00755 0.10868 0.00931 0.01322 30 3PZ -0.10736 0.01952 0.17613 0.25381 -0.06989 31 7 B 1S 0.00000 0.08794 0.00000 0.00000 0.00348 32 2S 0.00000 0.46561 0.00000 0.00000 -0.76177 33 2PX 0.07476 0.00034 -0.01121 -0.00573 0.00007 34 2PY -0.00466 0.01153 0.00573 -0.01121 0.00226 35 2PZ 0.00007 0.39775 -0.00015 0.00032 0.07810 36 3S 0.00001 -2.99153 -0.00003 0.00006 1.62302 37 3PX -0.10817 0.00066 -0.52152 -0.26663 -0.00048 38 3PY 0.00674 0.02261 0.26653 -0.52130 -0.01688 39 3PZ -0.00010 0.78090 -0.00727 0.01531 -0.58213 40 4XX 0.01425 -0.02018 -0.08904 0.24343 -0.34325 41 4YY -0.01520 -0.02019 0.07870 -0.22166 -0.34223 42 4ZZ 0.00095 -0.02553 0.01034 -0.02177 0.87893 43 4XY 0.28755 0.00000 0.29269 0.11010 0.00003 44 4XZ 0.56262 -0.00001 0.41563 0.21335 0.00118 45 4YZ -0.03531 -0.00016 -0.21957 0.43115 0.04089 46 8 N 1S 0.00000 -0.12500 0.00000 0.00000 0.08454 47 2S 0.00000 -1.67461 -0.00003 0.00003 0.20725 48 2PX -0.07805 -0.00028 -0.11966 -0.06118 -0.00022 49 2PY 0.00486 -0.00958 0.06115 -0.11961 -0.00756 50 2PZ -0.00008 -0.33076 -0.00168 0.00353 -0.26090 51 3S 0.00000 4.73069 0.00006 -0.00008 -1.56657 52 3PX 0.30969 0.00075 0.58950 0.30138 0.00001 53 3PY -0.01930 0.02598 -0.30127 0.58924 0.00064 54 3PZ 0.00030 0.89646 0.00825 -0.01736 0.02173 55 4XX -0.01320 -0.25747 -0.07381 0.20191 -0.07750 56 4YY 0.01381 -0.25749 0.06460 -0.18253 -0.07704 57 4ZZ -0.00062 -0.27563 0.00920 -0.01936 0.48578 58 4XY -0.26640 0.00000 0.24349 0.09172 0.00001 59 4XZ -0.36314 -0.00002 0.37045 0.19011 0.00054 60 4YZ 0.02287 -0.00060 -0.19526 0.38331 0.01886 36 37 38 39 40 V V V V V Eigenvalues -- 1.76070 1.76070 2.00515 2.08658 2.18092 1 1 H 1S 0.68740 -0.27916 0.00000 0.00000 0.02904 2 2S -0.15376 0.06244 0.00000 0.00000 0.12025 3 3PX 0.08582 0.18971 0.00130 0.57770 0.00546 4 3PY 0.18573 -0.08436 -0.00005 -0.02299 -0.02614 5 3PZ -0.05392 0.02197 0.00000 0.00018 -0.09104 6 2 H 1S -0.58546 -0.45572 0.00000 0.00000 -0.01157 7 2S 0.13095 0.10194 0.00000 0.00000 -0.04789 8 3PX 0.08415 0.18824 -0.00060 -0.26895 0.01552 9 3PY 0.18980 -0.08574 0.00115 0.51159 -0.04831 10 3PZ 0.03572 0.03446 -0.00003 -0.01459 0.03795 11 3 H 1S -0.10193 0.73489 0.00000 0.00000 -0.01747 12 2S 0.02280 -0.16439 0.00000 0.00000 -0.07235 13 3PX 0.08627 0.18740 -0.00069 -0.30876 -0.01187 14 3PY 0.18958 -0.08603 -0.00110 -0.48860 -0.04344 15 3PZ 0.00163 -0.04948 0.00003 0.01441 0.05650 16 4 H 1S 0.05383 -0.02186 0.00000 0.00000 0.70657 17 2S -0.02428 0.00986 0.00000 0.00000 -0.06410 18 3PX 0.01014 0.02689 0.58598 -0.00132 0.01027 19 3PY -0.01660 0.00551 -0.02332 0.00005 -0.39428 20 3PZ 0.07754 -0.03148 0.00018 0.00000 0.03974 21 5 H 1S -0.00799 0.05755 0.00000 0.00000 -0.42513 22 2S 0.00360 -0.02595 0.00000 0.00000 0.03856 23 3PX 0.01751 -0.01447 -0.31318 0.00071 0.10538 24 3PY 0.02228 0.01624 -0.49560 0.00112 -0.27805 25 3PZ -0.01209 0.08193 0.01462 -0.00003 -0.00908 26 6 H 1S -0.04585 -0.03569 0.00000 0.00000 -0.28144 27 2S 0.02067 0.01610 0.00000 0.00000 0.02553 28 3PX -0.02216 -0.00030 -0.27280 0.00062 -0.04403 29 3PY 0.00643 -0.02724 0.51891 -0.00117 -0.25429 30 3PZ -0.06581 -0.05030 -0.01481 0.00003 -0.00388 31 7 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S -0.00001 0.00000 0.00000 0.00000 0.00001 33 2PX -0.05329 -0.11758 0.00000 0.00000 0.00265 34 2PY -0.11753 0.05327 0.00000 0.00000 -0.03430 35 2PZ 0.00345 -0.00145 0.00000 0.00000 0.00099 36 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 37 3PX -0.16309 -0.35984 0.00000 0.00000 0.02192 38 3PY -0.35969 0.16303 0.00000 0.00000 -0.28354 39 3PZ 0.01055 -0.00442 0.00000 0.00000 0.00820 40 4XX 0.61105 -0.19381 0.00000 0.00000 0.07224 41 4YY -0.62933 0.20149 0.00000 0.00000 -0.06433 42 4ZZ 0.01829 -0.00767 0.00000 0.00000 -0.00792 43 4XY 0.21790 0.69500 0.00000 0.00000 -0.01682 44 4XZ -0.17463 -0.39002 0.00000 0.00000 -0.01170 45 4YZ -0.34905 0.16035 0.00000 0.00000 0.15897 46 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00001 0.00000 0.00000 0.00000 0.00000 48 2PX -0.00731 -0.01613 0.00000 0.00000 0.01868 49 2PY -0.01612 0.00731 0.00000 0.00000 -0.24166 50 2PZ 0.00047 -0.00020 0.00000 0.00000 0.00699 51 3S 0.00002 -0.00001 0.00000 0.00000 0.00002 52 3PX 0.05192 0.11456 0.00000 0.00000 -0.06655 53 3PY 0.11451 -0.05190 0.00000 0.00000 0.86094 54 3PZ -0.00336 0.00141 0.00000 0.00000 -0.02489 55 4XX 0.02364 -0.00749 0.00000 0.00000 0.52477 56 4YY -0.02425 0.00775 0.00000 0.00000 -0.54341 57 4ZZ 0.00061 -0.00025 0.00000 0.00000 0.01864 58 4XY 0.00845 0.02694 0.00000 0.00000 -0.11999 59 4XZ -0.00587 -0.01314 0.00000 0.00000 0.03244 60 4YZ -0.01156 0.00532 0.00000 0.00000 -0.36304 41 42 43 44 45 V V V V V Eigenvalues -- 2.18092 2.27028 2.27028 2.29435 2.44309 1 1 H 1S 0.00341 0.09031 -0.01319 0.06981 -0.06683 2 2S 0.01412 -0.29071 0.04247 -0.32748 0.24028 3 3PX -0.05515 0.01339 0.11864 0.00149 0.31065 4 3PY -0.00085 -0.09349 0.00885 0.03873 0.00031 5 3PZ -0.01071 0.52243 -0.07627 0.15998 -0.32799 6 2 H 1S -0.02685 -0.03374 0.08481 0.06980 0.08658 7 2S -0.11120 0.10864 -0.27303 -0.32744 -0.31133 8 3PX -0.02916 0.01576 0.11070 -0.03007 -0.03805 9 3PY 0.01187 -0.12255 0.02221 -0.01122 0.14715 10 3PZ 0.08458 -0.19061 0.48734 0.16138 0.42052 11 3 H 1S 0.02344 -0.05659 -0.07162 0.06979 -0.01977 12 2S 0.09709 0.18220 0.23057 -0.32742 0.07106 13 3PX -0.03363 0.00687 0.11158 0.02898 0.24448 14 3PY -0.02013 -0.12472 0.00493 -0.01357 0.37196 15 3PZ -0.07351 -0.32202 -0.41240 0.16137 -0.10786 16 4 H 1S 0.08296 -0.06529 0.00954 -0.07908 0.03069 17 2S -0.00753 0.24282 -0.03546 -0.14062 0.17044 18 3PX -0.22273 0.03141 0.26870 0.00148 -0.26561 19 3PY -0.03738 -0.19002 0.01688 0.03938 0.00711 20 3PZ 0.00459 0.54171 -0.07904 0.28223 0.23480 21 5 H 1S 0.57043 0.04092 0.05177 -0.07908 0.00908 22 2S -0.05175 -0.15209 -0.19254 -0.14067 0.05041 23 3PX -0.34031 -0.00551 0.22618 0.02664 -0.20712 24 3PY 0.05829 -0.25749 0.04300 -0.00850 -0.32015 25 3PZ 0.02146 -0.32853 -0.42669 0.28349 0.07890 26 6 H 1S -0.65339 0.02440 -0.06130 -0.07908 -0.03975 27 2S 0.05927 -0.09067 0.22800 -0.14066 -0.22087 28 3PX -0.36395 0.04928 0.21674 -0.02740 0.04264 29 3PY -0.09248 -0.26378 0.01525 -0.00635 -0.11898 30 3PZ -0.02320 -0.19273 0.50295 0.28350 -0.30081 31 7 B 1S 0.00000 0.00001 0.00000 -0.09086 0.00000 32 2S 0.00000 -0.00002 0.00000 0.25097 -0.00001 33 2PX -0.03431 0.00926 0.08764 -0.00054 -0.09935 34 2PY -0.00265 -0.08761 0.00925 -0.01875 -0.09980 35 2PZ 0.00011 0.00260 -0.00034 -0.64673 0.00296 36 3S -0.00001 -0.00024 -0.00002 2.00733 0.00004 37 3PX -0.28367 -0.03131 -0.29636 -0.00068 -0.31317 38 3PY -0.02190 0.29625 -0.03129 -0.02316 -0.31460 39 3PZ 0.00087 -0.00846 0.00116 -0.80053 0.00933 40 4XX 0.01461 -0.00076 0.00042 -0.42738 -0.11014 41 4YY -0.01376 -0.00681 0.00063 -0.42646 0.12662 42 4ZZ -0.00085 0.00759 -0.00104 0.67496 -0.01649 43 4XY 0.08795 0.00056 0.00542 0.00003 -0.09032 44 4XZ 0.15431 0.01621 0.15342 0.00107 0.32210 45 4YZ 0.01250 -0.15329 0.01619 0.03685 0.31667 46 8 N 1S 0.00000 -0.00001 0.00000 0.06446 0.00000 47 2S 0.00000 -0.00003 0.00000 0.27966 0.00001 48 2PX -0.24176 0.00505 0.04779 0.00008 0.03335 49 2PY -0.01867 -0.04776 0.00504 0.00270 0.03350 50 2PZ 0.00074 0.00137 -0.00019 0.09326 -0.00100 51 3S 0.00001 0.00017 0.00001 -1.53095 -0.00004 52 3PX 0.86131 -0.03370 -0.31901 -0.00135 0.40707 53 3PY 0.06650 0.31886 -0.03368 -0.04623 0.40892 54 3PZ -0.00265 -0.00903 0.00126 -1.59731 -0.01221 55 4XX 0.10385 -0.08291 0.01842 0.43255 -0.09290 56 4YY -0.10582 0.09967 -0.02070 0.43157 0.10528 57 4ZZ 0.00197 -0.01678 0.00228 -0.74528 -0.01237 58 4XY 0.59459 0.02108 0.08572 -0.00003 -0.07698 59 4XZ -0.39883 -0.03632 -0.34127 -0.00115 0.24299 60 4YZ -0.02641 0.33529 -0.03515 -0.03937 0.23830 46 47 48 49 50 V V V V V Eigenvalues -- 2.44309 2.44799 2.69152 2.69152 2.72447 1 1 H 1S -0.06141 -0.06256 -0.00311 -0.07663 0.02201 2 2S 0.22078 0.03329 0.01541 0.37952 -0.03574 3 3PX -0.33686 -0.00721 0.71140 -0.03773 0.00152 4 3PY 0.02506 -0.17645 -0.03722 -0.21781 0.03895 5 3PZ -0.30157 0.57505 0.01394 0.33769 0.07739 6 2 H 1S -0.02717 -0.06258 0.06792 0.03562 0.02202 7 2S 0.09769 0.03334 -0.33638 -0.17641 -0.03574 8 3PX -0.21162 0.17150 -0.02577 -0.38798 -0.03244 9 3PY 0.37914 0.10627 -0.39579 0.50475 -0.01479 10 3PZ -0.14402 0.56663 -0.28220 -0.16831 0.07897 11 3 H 1S 0.08857 -0.06258 -0.06481 0.04101 0.02202 12 2S -0.31847 0.03334 0.32096 -0.20310 -0.03575 13 3PX 0.02883 -0.16287 0.04020 0.42511 0.03111 14 3PY 0.11268 0.11958 0.43358 0.43860 -0.01733 15 3PZ 0.43119 0.56653 0.26764 -0.19039 0.07899 16 4 H 1S 0.02820 0.05076 0.00006 0.00152 0.00276 17 2S 0.15662 -0.04813 -0.01006 -0.24771 0.18840 18 3PX 0.28863 -0.00087 0.22352 -0.01419 0.01031 19 3PY -0.01467 -0.02176 -0.01415 -0.12895 0.25456 20 3PZ 0.21592 0.01187 -0.00548 -0.13649 -0.59351 21 5 H 1S -0.04066 0.05078 0.00128 -0.00081 0.00276 22 2S -0.22593 -0.04808 -0.20949 0.13256 0.18840 23 3PX -0.03442 -0.01867 -0.02577 0.15793 0.22935 24 3PY -0.08852 0.01218 0.15445 0.12637 -0.16211 25 3PZ -0.30860 0.01096 -0.12307 0.07126 -0.58162 26 6 H 1S 0.01248 0.05078 -0.00134 -0.00071 0.00276 27 2S 0.06930 -0.04808 0.21956 0.11514 0.18840 28 3PX 0.17801 0.01958 -0.04988 -0.14386 -0.24114 29 3PY -0.32672 0.01065 -0.14018 0.15039 -0.14338 30 3PZ 0.10479 0.01097 0.12840 0.06095 -0.58177 31 7 B 1S 0.00000 -0.00129 0.00000 0.00000 0.01070 32 2S -0.00001 -0.23590 0.00000 -0.00001 -0.23147 33 2PX 0.09985 -0.00005 -0.09994 0.00008 0.00001 34 2PY -0.09931 -0.00182 -0.00008 -0.09989 0.00011 35 2PZ 0.00278 -0.06355 0.00009 0.00289 0.00380 36 3S 0.00004 0.31274 0.00000 0.00001 -0.18532 37 3PX 0.31473 -0.00035 -0.37484 0.00031 0.00006 38 3PY -0.31305 -0.01223 -0.00030 -0.37469 0.00206 39 3PZ 0.00876 -0.42390 0.00032 0.01085 0.07136 40 4XX -0.08695 0.20806 -0.04712 -0.38509 0.07659 41 4YY 0.10243 0.20752 0.04645 0.36285 0.07672 42 4ZZ -0.01549 -0.38825 0.00068 0.02225 0.21736 43 4XY 0.11866 -0.00002 -0.45713 0.05331 0.00001 44 4XZ -0.32432 -0.00058 -0.42414 -0.00081 0.00014 45 4YZ 0.31573 -0.01999 -0.00152 -0.44942 0.00471 46 8 N 1S 0.00000 0.01394 0.00000 0.00000 0.02850 47 2S 0.00001 0.05336 0.00000 0.00000 -0.05448 48 2PX -0.03351 0.00003 -0.11929 0.00010 -0.00001 49 2PY 0.03334 0.00103 -0.00010 -0.11924 -0.00043 50 2PZ -0.00093 0.03547 0.00010 0.00346 -0.01478 51 3S -0.00005 -0.35610 -0.00001 0.00000 -0.37279 52 3PX -0.40910 -0.00007 -0.21922 0.00018 0.00059 53 3PY 0.40691 -0.00217 -0.00017 -0.21913 0.02002 54 3PZ -0.01147 -0.07229 0.00020 0.00634 0.69075 55 4XX -0.07326 -0.05694 0.01564 0.13014 0.38591 56 4YY 0.08490 -0.05669 -0.01570 -0.13245 0.38508 57 4ZZ -0.01163 0.26518 0.00006 0.00230 -0.61725 58 4XY 0.10082 0.00001 0.14883 -0.01817 -0.00003 59 4XZ -0.24472 0.00031 -0.05239 0.00044 -0.00097 60 4YZ 0.23764 0.01074 0.00036 -0.04359 -0.03358 51 52 53 54 55 V V V V V Eigenvalues -- 2.90641 2.90642 3.04019 3.16338 3.21877 1 1 H 1S 0.00327 0.02846 -0.21701 0.07917 -0.41785 2 2S -0.00003 -0.00024 -0.37765 0.11750 -0.35427 3 3PX -0.07913 0.00499 0.02634 -0.00904 0.07338 4 3PY -0.00874 -0.10362 0.66325 -0.22747 0.74806 5 3PZ -0.02168 -0.18845 0.18188 -0.03371 0.12294 6 2 H 1S -0.02628 -0.01140 -0.21701 0.07919 0.48778 7 2S 0.00023 0.00010 -0.37765 0.11752 0.41356 8 3PX -0.09449 -0.00080 -0.58251 0.20057 0.75862 9 3PY -0.00899 -0.08033 -0.30023 0.10420 0.42437 10 3PZ 0.17714 0.07900 0.21030 -0.04350 -0.18181 11 3 H 1S 0.02301 -0.01706 -0.21701 0.07918 -0.06994 12 2S -0.00020 0.00015 -0.37765 0.11751 -0.05930 13 3PX -0.09221 0.01569 0.55667 -0.19161 0.14348 14 3PY -0.00214 -0.08178 -0.34556 0.11980 -0.00616 15 3PZ -0.15465 0.11713 0.21065 -0.04362 0.02428 16 4 H 1S 0.00167 0.01452 -0.11133 -0.38381 -0.37240 17 2S -0.01182 -0.10288 -0.11778 -0.47548 -0.24900 18 3PX 0.73719 -0.08667 -0.00847 -0.02525 0.05959 19 3PY -0.03451 -0.04157 -0.21337 -0.63621 -0.45074 20 3PZ 0.05023 0.43507 -0.06419 -0.22396 -0.09775 21 5 H 1S 0.01174 -0.00870 -0.11133 -0.38379 -0.06231 22 2S -0.08319 0.06169 -0.11778 -0.47546 -0.04166 23 3PX 0.19722 0.34764 -0.17894 -0.53278 0.00418 24 3PY 0.40892 0.47832 0.11091 0.32926 0.14547 25 3PZ 0.33874 -0.27423 -0.07345 -0.25151 -0.02275 26 6 H 1S -0.01341 -0.00581 -0.11133 -0.38378 0.43476 27 2S 0.09502 0.04121 -0.11778 -0.47546 0.29070 28 3PX 0.09007 -0.33760 0.18724 0.55741 -0.48223 29 3PY -0.29784 0.58730 0.09634 0.28587 -0.19506 30 3PZ -0.39206 -0.19047 -0.07333 -0.25116 0.13537 31 7 B 1S 0.00000 0.00000 -0.10254 0.02803 0.00000 32 2S 0.00000 0.00001 0.85798 -0.44518 0.00001 33 2PX -0.15452 0.01156 0.00028 -0.00020 0.52420 34 2PY -0.01155 -0.15447 0.00965 -0.00722 0.62674 35 2PZ 0.00046 0.00446 0.33337 -0.24975 -0.01859 36 3S 0.00000 -0.00001 0.57836 0.08861 0.00000 37 3PX 0.11800 -0.00883 0.00013 -0.00019 0.20545 38 3PY 0.00882 0.11795 0.00433 -0.00665 0.24564 39 3PZ -0.00035 -0.00341 0.14946 -0.22987 -0.00728 40 4XX 0.01618 0.08126 0.21134 -0.09549 -0.56851 41 4YY -0.01539 -0.07365 0.21065 -0.09498 0.58425 42 4ZZ -0.00079 -0.00762 -0.61185 0.48111 -0.01574 43 4XY 0.09819 -0.01863 -0.00002 0.00001 -0.41950 44 4XZ 0.14809 -0.01083 -0.00080 0.00056 0.27646 45 4YZ 0.01172 0.15336 -0.02753 0.01930 0.29616 46 8 N 1S 0.00000 0.00000 -0.08176 -0.18226 0.00000 47 2S 0.00000 -0.00001 0.29029 0.76773 -0.00002 48 2PX 0.07949 -0.00595 -0.00004 -0.00032 -0.25936 49 2PY 0.00594 0.07945 -0.00155 -0.01080 -0.31009 50 2PZ -0.00024 -0.00230 -0.05327 -0.37233 0.00922 51 3S -0.00001 -0.00001 0.68363 1.61392 -0.00005 52 3PX -0.32637 0.02441 -0.00001 -0.00055 -0.33972 53 3PY -0.02439 -0.32624 -0.00038 -0.01886 -0.40618 54 3PZ 0.00099 0.00945 -0.01291 -0.65023 0.01207 55 4XX 0.12346 0.62423 -0.13535 -0.01361 -0.24372 56 4YY -0.12039 -0.59489 -0.13532 -0.01433 0.26094 57 4ZZ -0.00307 -0.02932 -0.10743 -0.90042 -0.01720 58 4XY 0.73725 -0.14232 0.00000 -0.00003 -0.17491 59 4XZ 0.55410 -0.03953 0.00003 -0.00085 0.28893 60 4YZ 0.04643 0.59537 0.00094 -0.02966 0.33052 56 57 58 59 60 V V V V V Eigenvalues -- 3.21877 3.40167 3.40167 3.63707 4.11334 1 1 H 1S 0.32199 -0.30237 -0.01925 0.27306 0.01565 2 2S 0.27300 -0.25196 -0.01604 -0.29963 0.28276 3 3PX 0.03358 0.01354 0.10180 -0.00998 0.00054 4 3PY -0.58004 0.50292 0.02800 -0.25125 0.01365 5 3PZ -0.09471 0.19752 0.01261 -0.05420 0.00728 6 2 H 1S 0.20087 0.13452 0.27148 0.27306 0.01564 7 2S 0.17030 0.11209 0.22622 -0.29964 0.28275 8 3PX 0.34834 0.15368 0.41577 0.22105 -0.01190 9 3PY 0.10639 0.18003 0.16242 0.11435 -0.00603 10 3PZ -0.07292 -0.09970 -0.19549 -0.06499 0.00787 11 3 H 1S -0.52286 0.16785 -0.25224 0.27305 0.01564 12 2S -0.44330 0.13987 -0.21018 -0.29964 0.28275 13 3PX 0.78486 -0.18860 0.38059 -0.21122 0.01138 14 3PY -0.50143 0.21484 -0.16906 0.13156 -0.00696 15 3PZ 0.19490 -0.12381 0.18151 -0.06512 0.00788 16 4 H 1S 0.28698 0.94949 0.06044 0.07983 0.41595 17 2S 0.19189 0.59674 0.03799 -0.11598 -0.23888 18 3PX 0.11411 0.04084 -0.02915 0.00347 0.02098 19 3PY 0.34098 0.97863 0.06356 0.08681 0.52835 20 3PZ 0.07538 0.36757 0.02339 -0.05340 0.15136 21 5 H 1S -0.46602 -0.52710 0.79207 0.07984 0.41597 22 2S -0.31160 -0.33128 0.49781 -0.11597 -0.23888 23 3PX -0.47990 -0.46880 0.67391 0.07469 0.44330 24 3PY 0.27904 0.25832 -0.43654 -0.04866 -0.27499 25 3PZ -0.14629 -0.22690 0.34239 -0.04952 0.17429 26 6 H 1S 0.17903 -0.42241 -0.85252 0.07984 0.41597 27 2S 0.11970 -0.26548 -0.53580 -0.11597 -0.23888 28 3PX -0.13476 0.39444 0.76286 -0.07829 -0.46386 29 3PY -0.20172 0.17008 0.40645 -0.04257 -0.23889 30 3PZ 0.05921 -0.18141 -0.36793 -0.04957 0.17401 31 7 B 1S 0.00000 0.00000 0.00000 -0.47230 0.09990 32 2S -0.00001 0.00002 -0.00001 3.87386 -0.62759 33 2PX 0.62701 -0.00994 0.41761 0.00000 0.00010 34 2PY -0.52400 0.41744 0.00992 -0.00009 0.00342 35 2PZ 0.01465 -0.01208 -0.00064 -0.00315 0.11809 36 3S 0.00000 0.00000 -0.00001 1.11234 -1.68988 37 3PX 0.24575 -0.00240 0.10104 0.00004 0.00037 38 3PY -0.20537 0.10100 0.00240 0.00126 0.01281 39 3PZ 0.00574 -0.00292 -0.00015 0.04374 0.44209 40 4XX 0.37077 -0.43545 -0.06246 -2.28450 0.39154 41 4YY -0.38318 0.44451 0.06294 -2.28431 0.39159 42 4ZZ 0.01242 -0.00908 -0.00046 -2.04126 0.46035 43 4XY -0.64773 0.07246 -0.49714 0.00000 0.00000 44 4XZ 0.33389 -0.00616 0.20290 0.00024 0.00007 45 4YZ -0.25030 0.17344 0.00279 0.00813 0.00230 46 8 N 1S 0.00000 0.00000 0.00000 -0.09118 -0.46568 47 2S 0.00001 0.00002 0.00000 0.06492 0.63568 48 2PX -0.31023 -0.01697 0.71285 0.00006 0.00018 49 2PY 0.25926 0.71254 0.01695 0.00211 0.00621 50 2PZ -0.00726 -0.02064 -0.00109 0.07307 0.21450 51 3S 0.00001 0.00003 0.00001 0.56364 3.47878 52 3PX -0.40636 -0.02263 0.95054 0.00013 0.00052 53 3PY 0.33960 0.95014 0.02260 0.00432 0.01798 54 3PZ -0.00950 -0.02752 -0.00145 0.14938 0.62103 55 4XX 0.15940 0.80144 0.11445 -0.36790 -1.89600 56 4YY -0.17298 -0.83612 -0.11626 -0.36766 -1.89558 57 4ZZ 0.01358 0.03465 0.00181 -0.08640 -1.41129 58 4XY -0.27220 -0.13341 0.90458 0.00001 0.00001 59 4XZ 0.34699 0.01989 -0.73168 0.00027 0.00047 60 4YZ -0.27750 -0.67696 -0.01364 0.00942 0.01623 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.20651 2 2S 0.22935 0.25788 3 3PX -0.00025 -0.00026 0.00006 4 3PY -0.00627 -0.00655 0.00001 0.00025 5 3PZ -0.00296 -0.00326 0.00000 0.00009 0.00006 6 2 H 1S -0.01645 -0.03127 -0.00265 -0.00147 0.00098 7 2S -0.03128 -0.04682 -0.00306 -0.00095 0.00135 8 3PX 0.00022 -0.00042 -0.00004 -0.00011 0.00002 9 3PY 0.00306 0.00322 -0.00005 -0.00012 -0.00004 10 3PZ 0.00084 0.00122 0.00005 0.00001 0.00000 11 3 H 1S -0.01645 -0.03127 0.00252 -0.00168 0.00098 12 2S -0.03127 -0.04682 0.00297 -0.00119 0.00135 13 3PX 0.00003 0.00068 -0.00002 0.00010 -0.00002 14 3PY 0.00307 0.00318 0.00005 -0.00013 -0.00004 15 3PZ 0.00084 0.00122 -0.00005 0.00002 0.00000 16 4 H 1S 0.02518 0.03577 -0.00002 -0.00040 -0.00011 17 2S 0.04206 0.05154 -0.00004 -0.00093 -0.00023 18 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 19 3PY 0.00001 0.00047 0.00000 0.00000 0.00001 20 3PZ -0.00250 -0.00329 0.00000 0.00001 -0.00004 21 5 H 1S -0.01226 -0.01155 0.00020 0.00035 0.00037 22 2S -0.00544 -0.00603 0.00041 0.00003 0.00051 23 3PX -0.00041 -0.00024 0.00000 0.00001 0.00001 24 3PY -0.00020 -0.00051 0.00000 0.00000 -0.00001 25 3PZ -0.00025 -0.00073 -0.00003 -0.00003 -0.00008 26 6 H 1S -0.01226 -0.01155 -0.00018 0.00037 0.00037 27 2S -0.00544 -0.00603 -0.00041 0.00007 0.00051 28 3PX 0.00039 0.00020 0.00000 -0.00001 -0.00001 29 3PY -0.00024 -0.00053 0.00000 0.00000 0.00000 30 3PZ -0.00025 -0.00073 0.00003 -0.00003 -0.00008 31 7 B 1S -0.06004 -0.04276 0.00012 0.00299 0.00059 32 2S 0.09404 0.08606 -0.00023 -0.00567 -0.00112 33 2PX 0.00821 0.00959 0.00413 -0.00034 -0.00014 34 2PY 0.20663 0.24136 -0.00034 -0.00436 -0.00361 35 2PZ 0.04303 0.05002 -0.00006 -0.00147 0.00097 36 3S 0.06893 0.06382 -0.00015 -0.00387 -0.00058 37 3PX 0.00340 0.00398 0.00170 -0.00014 -0.00006 38 3PY 0.08567 0.10024 -0.00014 -0.00181 -0.00150 39 3PZ 0.00883 0.00999 -0.00001 -0.00038 0.00018 40 4XX -0.00721 -0.00877 -0.00001 0.00009 0.00025 41 4YY 0.01574 0.01807 0.00000 -0.00039 -0.00015 42 4ZZ -0.00653 -0.00775 0.00001 0.00020 -0.00013 43 4XY 0.00106 0.00123 -0.00026 -0.00001 -0.00002 44 4XZ 0.00009 0.00011 0.00006 0.00000 0.00000 45 4YZ 0.00220 0.00265 0.00000 -0.00004 -0.00005 46 8 N 1S 0.00816 0.00975 0.00000 0.00012 0.00052 47 2S -0.02125 -0.02470 0.00000 -0.00011 -0.00102 48 2PX -0.00078 -0.00110 0.00012 0.00001 0.00000 49 2PY -0.01987 -0.02809 0.00001 0.00033 0.00004 50 2PZ -0.02638 -0.05230 -0.00004 -0.00109 -0.00267 51 3S -0.04546 -0.05224 0.00003 0.00076 -0.00136 52 3PX -0.00012 -0.00023 0.00021 -0.00001 0.00000 53 3PY -0.00307 -0.00614 -0.00001 0.00002 -0.00012 54 3PZ -0.02113 -0.03781 -0.00002 -0.00054 -0.00174 55 4XX -0.00302 -0.00349 0.00000 0.00010 0.00006 56 4YY 0.00238 0.00304 0.00000 -0.00001 -0.00002 57 4ZZ 0.00296 0.00294 -0.00001 -0.00014 0.00002 58 4XY 0.00025 0.00030 -0.00004 0.00000 0.00000 59 4XZ 0.00031 0.00037 0.00014 -0.00001 -0.00001 60 4YZ 0.00787 0.00934 -0.00001 -0.00017 -0.00013 6 7 8 9 10 6 2 H 1S 0.20651 7 2S 0.22935 0.25788 8 3PX 0.00547 0.00572 0.00021 9 3PY 0.00278 0.00290 0.00007 0.00010 10 3PZ -0.00323 -0.00353 -0.00009 -0.00004 0.00007 11 3 H 1S -0.01645 -0.03128 0.00262 -0.00152 0.00097 12 2S -0.03128 -0.04683 0.00239 -0.00212 0.00137 13 3PX -0.00274 -0.00255 -0.00017 -0.00002 0.00003 14 3PY -0.00130 -0.00192 0.00003 0.00002 0.00003 15 3PZ 0.00097 0.00137 -0.00003 0.00004 -0.00001 16 4 H 1S -0.01226 -0.01155 -0.00040 0.00002 0.00038 17 2S -0.00544 -0.00603 -0.00022 0.00036 0.00050 18 3PX 0.00037 0.00054 0.00001 0.00000 0.00000 19 3PY -0.00026 0.00001 0.00000 -0.00001 0.00001 20 3PZ -0.00025 -0.00074 0.00004 -0.00002 -0.00009 21 5 H 1S -0.01226 -0.01155 -0.00022 -0.00032 0.00039 22 2S -0.00544 -0.00603 0.00016 -0.00037 0.00052 23 3PX 0.00000 0.00034 0.00000 0.00000 0.00001 24 3PY 0.00045 0.00041 0.00001 0.00000 -0.00001 25 3PZ -0.00027 -0.00076 0.00001 0.00004 -0.00009 26 6 H 1S 0.02518 0.03578 0.00035 0.00018 -0.00012 27 2S 0.04206 0.05154 0.00082 0.00042 -0.00027 28 3PX -0.00008 -0.00050 0.00000 0.00000 -0.00001 29 3PY -0.00011 -0.00036 0.00000 0.00000 -0.00001 30 3PZ -0.00250 -0.00327 -0.00001 -0.00001 -0.00004 31 7 B 1S -0.06004 -0.04276 -0.00263 -0.00136 0.00072 32 2S 0.09404 0.08606 0.00499 0.00258 -0.00137 33 2PX -0.18184 -0.21241 -0.00241 -0.00335 0.00343 34 2PY -0.09411 -0.10994 -0.00340 0.00241 0.00171 35 2PZ 0.05190 0.06038 0.00153 0.00071 0.00074 36 3S 0.06893 0.06382 0.00341 0.00177 -0.00074 37 3PX -0.07563 -0.08850 -0.00101 -0.00138 0.00142 38 3PY -0.03940 -0.04612 -0.00141 0.00098 0.00070 39 3PZ 0.01252 0.01430 0.00043 0.00018 0.00010 40 4XX 0.01068 0.01216 0.00034 -0.00004 -0.00007 41 4YY -0.00237 -0.00310 -0.00007 0.00018 0.00016 42 4ZZ -0.00633 -0.00751 -0.00017 -0.00010 -0.00012 43 4XY 0.01080 0.01263 0.00013 0.00023 -0.00020 44 4XZ -0.00294 -0.00350 -0.00004 -0.00005 0.00005 45 4YZ -0.00152 -0.00179 -0.00005 0.00002 0.00001 46 8 N 1S 0.00816 0.00975 -0.00009 -0.00003 0.00053 47 2S -0.02125 -0.02469 0.00007 0.00001 -0.00102 48 2PX 0.01689 0.02349 0.00031 0.00010 -0.00012 49 2PY 0.00810 0.01082 0.00013 0.00018 -0.00014 50 2PZ -0.02720 -0.05345 0.00088 0.00038 -0.00271 51 3S -0.04546 -0.05224 -0.00071 -0.00041 -0.00132 52 3PX 0.00216 0.00443 0.00007 -0.00007 0.00006 53 3PY 0.00053 0.00124 -0.00006 0.00018 -0.00002 54 3PZ -0.02123 -0.03803 0.00043 0.00017 -0.00176 55 4XX 0.00090 0.00126 0.00000 -0.00004 0.00000 56 4YY -0.00212 -0.00240 -0.00009 0.00000 0.00005 57 4ZZ 0.00354 0.00363 0.00014 0.00007 0.00000 58 4XY 0.00218 0.00265 0.00003 0.00004 -0.00004 59 4XZ -0.00700 -0.00835 -0.00010 -0.00012 0.00012 60 4YZ -0.00347 -0.00415 -0.00011 0.00008 0.00006 11 12 13 14 15 11 3 H 1S 0.20651 12 2S 0.22935 0.25788 13 3PX -0.00523 -0.00547 0.00019 14 3PY 0.00321 0.00335 -0.00008 0.00011 15 3PZ -0.00323 -0.00354 0.00008 -0.00005 0.00007 16 4 H 1S -0.01226 -0.01155 0.00040 -0.00002 0.00038 17 2S -0.00544 -0.00603 0.00025 0.00034 0.00050 18 3PX -0.00039 -0.00054 0.00001 0.00000 0.00000 19 3PY -0.00023 0.00006 0.00000 -0.00001 0.00001 20 3PZ -0.00025 -0.00074 -0.00004 -0.00001 -0.00009 21 5 H 1S 0.02518 0.03577 -0.00033 0.00021 -0.00012 22 2S 0.04206 0.05154 -0.00078 0.00049 -0.00027 23 3PX 0.00007 0.00047 0.00000 0.00000 0.00001 24 3PY -0.00012 -0.00039 0.00000 0.00000 -0.00001 25 3PZ -0.00250 -0.00327 0.00001 -0.00001 -0.00004 26 6 H 1S -0.01226 -0.01155 0.00019 -0.00034 0.00039 27 2S -0.00544 -0.00603 -0.00019 -0.00035 0.00052 28 3PX 0.00003 -0.00030 0.00000 0.00000 -0.00001 29 3PY 0.00045 0.00043 -0.00001 0.00001 -0.00001 30 3PZ -0.00027 -0.00076 -0.00001 0.00004 -0.00009 31 7 B 1S -0.06004 -0.04276 0.00252 -0.00157 0.00072 32 2S 0.09404 0.08606 -0.00477 0.00297 -0.00137 33 2PX 0.17375 0.20296 -0.00184 0.00369 -0.00329 34 2PY -0.10826 -0.12647 0.00374 0.00184 0.00198 35 2PZ 0.05201 0.06051 -0.00147 0.00083 0.00074 36 3S 0.06893 0.06383 -0.00326 0.00204 -0.00074 37 3PX 0.07225 0.08455 -0.00077 0.00152 -0.00136 38 3PY -0.04529 -0.05301 0.00155 0.00075 0.00081 39 3PZ 0.01257 0.01436 -0.00041 0.00021 0.00010 40 4XX 0.00912 0.01033 -0.00032 -0.00004 -0.00004 41 4YY -0.00080 -0.00127 0.00007 0.00021 0.00013 42 4ZZ -0.00632 -0.00751 0.00016 -0.00011 -0.00012 43 4XY -0.01186 -0.01387 0.00015 -0.00022 0.00022 44 4XZ 0.00282 0.00335 -0.00003 0.00006 -0.00005 45 4YZ -0.00175 -0.00208 0.00005 0.00001 0.00002 46 8 N 1S 0.00816 0.00975 0.00009 -0.00004 0.00053 47 2S -0.02125 -0.02469 -0.00007 0.00001 -0.00102 48 2PX -0.01618 -0.02252 0.00029 -0.00011 0.00011 49 2PY 0.00942 0.01266 -0.00013 0.00020 -0.00015 50 2PZ -0.02721 -0.05347 -0.00085 0.00045 -0.00271 51 3S -0.04546 -0.05224 0.00068 -0.00047 -0.00132 52 3PX -0.00210 -0.00430 0.00008 0.00008 -0.00006 53 3PY 0.00070 0.00159 0.00007 0.00017 -0.00002 54 3PZ -0.02124 -0.03803 -0.00041 0.00020 -0.00176 55 4XX 0.00057 0.00086 0.00000 -0.00004 0.00001 56 4YY -0.00180 -0.00201 0.00008 -0.00001 0.00004 57 4ZZ 0.00355 0.00364 -0.00013 0.00008 0.00000 58 4XY -0.00243 -0.00295 0.00003 -0.00004 0.00004 59 4XZ 0.00670 0.00799 -0.00008 0.00013 -0.00012 60 4YZ -0.00401 -0.00480 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 0.00046 0.00017 0.00030 19 3PY 0.01150 0.00425 0.00003 0.00096 20 3PZ 0.00251 -0.00005 0.00001 0.00014 0.00048 21 5 H 1S -0.02913 -0.03427 -0.00583 0.00369 -0.00218 22 2S -0.03427 -0.01879 -0.00348 -0.00025 -0.00248 23 3PX -0.00022 -0.00212 -0.00007 0.00047 -0.00010 24 3PY -0.00699 -0.00283 0.00021 -0.00055 -0.00007 25 3PZ -0.00188 -0.00240 -0.00014 0.00001 0.00034 26 6 H 1S -0.02913 -0.03427 0.00611 0.00322 -0.00218 27 2S -0.03427 -0.01879 0.00345 -0.00052 -0.00247 28 3PX -0.00034 0.00189 -0.00013 -0.00051 0.00010 29 3PY -0.00698 -0.00299 -0.00024 -0.00049 -0.00008 30 3PZ -0.00188 -0.00240 0.00014 0.00000 0.00034 31 7 B 1S 0.00608 0.00089 0.00003 0.00065 -0.00058 32 2S -0.00794 0.00523 -0.00002 -0.00055 0.00114 33 2PX 0.00095 0.00152 -0.00013 0.00000 -0.00010 34 2PY 0.02410 0.03844 0.00000 -0.00012 -0.00249 35 2PZ 0.01692 0.03155 0.00002 0.00057 -0.00628 36 3S -0.01426 0.00647 -0.00007 -0.00181 -0.00044 37 3PX 0.00087 0.00090 -0.00058 0.00004 -0.00003 38 3PY 0.02205 0.02267 0.00004 0.00038 -0.00073 39 3PZ 0.00774 0.00653 0.00003 0.00075 -0.00111 40 4XX -0.00142 -0.00041 0.00000 -0.00003 -0.00034 41 4YY 0.00350 0.00509 0.00000 0.00004 -0.00055 42 4ZZ -0.00048 -0.00440 0.00001 0.00020 0.00093 43 4XY 0.00023 0.00025 0.00006 0.00000 -0.00001 44 4XZ 0.00019 0.00011 -0.00020 0.00001 0.00000 45 4YZ 0.00466 0.00277 0.00001 0.00016 0.00011 46 8 N 1S -0.05040 0.00128 -0.00029 -0.00736 -0.00322 47 2S 0.10508 -0.00622 0.00059 0.01497 0.00691 48 2PX -0.01124 -0.00654 0.01226 -0.00088 -0.00022 49 2PY -0.28329 -0.16495 -0.00088 -0.00981 -0.00547 50 2PZ -0.09240 -0.06911 -0.00035 -0.00871 0.01373 51 3S 0.09448 -0.02107 0.00057 0.01434 0.00960 52 3PX -0.00569 -0.00328 0.00622 -0.00045 -0.00011 53 3PY -0.14335 -0.08280 -0.00045 -0.00500 -0.00280 54 3PZ -0.05523 -0.04572 -0.00020 -0.00488 0.00915 55 4XX -0.00979 -0.00475 0.00000 -0.00056 -0.00023 56 4YY 0.00588 0.00486 -0.00003 -0.00004 0.00004 57 4ZZ -0.00232 0.00051 -0.00001 -0.00029 -0.00025 58 4XY 0.00072 0.00044 0.00036 0.00001 0.00001 59 4XZ 0.00049 0.00032 -0.00054 0.00004 0.00001 60 4YZ 0.01250 0.00809 0.00004 0.00039 0.00016 21 22 23 24 25 21 5 H 1S 0.20931 22 2S 0.10667 0.06748 23 3PX 0.00966 0.00360 0.00077 24 3PY -0.00602 -0.00227 -0.00029 0.00048 25 3PZ 0.00301 0.00014 0.00014 -0.00008 0.00049 26 6 H 1S -0.02913 -0.03427 0.00617 0.00311 -0.00218 27 2S -0.03427 -0.01879 0.00158 0.00303 -0.00257 28 3PX -0.00590 -0.00134 -0.00072 0.00016 -0.00005 29 3PY 0.00359 0.00314 -0.00010 0.00012 0.00013 30 3PZ -0.00218 -0.00258 0.00005 0.00013 0.00033 31 7 B 1S 0.00608 0.00089 0.00056 -0.00037 -0.00055 32 2S -0.00794 0.00523 -0.00049 0.00035 0.00111 33 2PX 0.01998 0.03177 -0.00009 -0.00009 -0.00196 34 2PY -0.01210 -0.01910 -0.00001 -0.00010 0.00105 35 2PZ 0.01796 0.03319 0.00063 -0.00058 -0.00635 36 3S -0.01426 0.00647 -0.00152 0.00095 -0.00051 37 3PX 0.01846 0.01902 0.00010 -0.00045 -0.00057 38 3PY -0.01141 -0.01180 -0.00042 -0.00031 0.00034 39 3PZ 0.00869 0.00751 0.00068 -0.00045 -0.00110 40 4XX 0.00193 0.00343 0.00005 0.00001 -0.00049 41 4YY -0.00022 0.00103 -0.00003 -0.00006 -0.00040 42 4ZZ -0.00012 -0.00417 0.00016 -0.00006 0.00094 43 4XY -0.00233 -0.00272 -0.00001 0.00004 0.00011 44 4XZ 0.00412 0.00268 0.00005 -0.00016 0.00006 45 4YZ -0.00256 -0.00182 -0.00015 -0.00010 0.00001 46 8 N 1S -0.05040 0.00128 -0.00615 0.00378 -0.00354 47 2S 0.10508 -0.00622 0.01250 -0.00767 0.00756 48 2PX -0.23742 -0.13788 -0.00323 0.00965 -0.00547 49 2PY 0.14694 0.08488 0.00957 0.00635 0.00348 50 2PZ -0.10468 -0.07624 -0.00820 0.00520 0.01306 51 3S 0.09448 -0.02107 0.01190 -0.00722 0.01022 52 3PX -0.11994 -0.06895 -0.00165 0.00490 -0.00284 53 3PY 0.07398 0.04212 0.00485 0.00323 0.00187 54 3PZ -0.06144 -0.04928 -0.00461 0.00299 0.00879 55 4XX 0.00098 0.00184 -0.00002 0.00035 -0.00006 56 4YY -0.00585 -0.00235 -0.00053 -0.00004 -0.00017 57 4ZZ -0.00136 0.00112 -0.00020 0.00015 -0.00024 58 4XY -0.00756 -0.00461 -0.00013 0.00025 -0.00015 59 4XZ 0.01101 0.00709 0.00014 -0.00042 0.00017 60 4YZ -0.00667 -0.00428 -0.00041 -0.00026 -0.00009 26 27 28 29 30 26 6 H 1S 0.20931 27 2S 0.10667 0.06748 28 3PX -0.01011 -0.00376 0.00081 29 3PY -0.00523 -0.00197 0.00026 0.00044 30 3PZ 0.00301 0.00014 -0.00014 -0.00007 0.00049 31 7 B 1S 0.00608 0.00089 -0.00059 -0.00033 -0.00055 32 2S -0.00794 0.00523 0.00052 0.00030 0.00111 33 2PX -0.02089 -0.03320 -0.00008 0.00009 0.00204 34 2PY -0.01047 -0.01651 0.00001 -0.00010 0.00089 35 2PZ 0.01794 0.03317 -0.00067 -0.00053 -0.00635 36 3S -0.01426 0.00647 0.00159 0.00082 -0.00051 37 3PX -0.01932 -0.01990 0.00017 0.00041 0.00060 38 3PY -0.00991 -0.01025 0.00038 -0.00038 0.00030 39 3PZ 0.00868 0.00750 -0.00072 -0.00039 -0.00110 40 4XX 0.00225 0.00379 -0.00005 0.00001 -0.00050 41 4YY -0.00053 0.00067 0.00003 -0.00005 -0.00038 42 4ZZ -0.00013 -0.00417 -0.00017 -0.00005 0.00094 43 4XY 0.00211 0.00247 -0.00001 -0.00004 -0.00010 44 4XZ -0.00431 -0.00281 0.00007 0.00014 -0.00006 45 4YZ -0.00222 -0.00160 0.00014 -0.00012 0.00002 46 8 N 1S -0.05040 0.00128 0.00643 0.00328 -0.00354 47 2S 0.10508 -0.00622 -0.01307 -0.00666 0.00755 48 2PX 0.24841 0.14424 -0.00471 -0.00877 0.00572 49 2PY 0.12761 0.07365 -0.00869 0.00781 0.00303 50 2PZ -0.10453 -0.07615 0.00858 0.00453 0.01307 51 3S 0.09448 -0.02107 -0.01244 -0.00625 0.01021 52 3PX 0.12548 0.07211 -0.00239 -0.00445 0.00298 53 3PY 0.06421 0.03650 -0.00440 0.00397 0.00164 54 3PZ -0.06136 -0.04924 0.00482 0.00261 0.00879 55 4XX 0.00199 0.00246 0.00003 0.00031 -0.00004 56 4YY -0.00685 -0.00296 0.00054 -0.00005 -0.00019 57 4ZZ -0.00137 0.00112 0.00021 0.00013 -0.00024 58 4XY 0.00684 0.00417 -0.00010 -0.00028 0.00013 59 4XZ -0.01150 -0.00741 0.00020 0.00038 -0.00018 60 4YZ -0.00577 -0.00370 0.00037 -0.00032 -0.00008 31 32 33 34 35 31 7 B 1S 2.04321 32 2S 0.00081 0.18005 33 2PX -0.00002 0.00003 0.28477 34 2PY -0.00063 0.00110 0.00000 0.28464 35 2PZ -0.02175 0.03799 -0.00013 -0.00463 0.12495 36 3S -0.12660 0.11584 0.00004 0.00129 0.04470 37 3PX 0.00000 0.00001 0.11758 0.00000 -0.00008 38 3PY -0.00010 0.00032 0.00000 0.11750 -0.00269 39 3PZ -0.00331 0.01111 -0.00008 -0.00269 0.02466 40 4XX -0.02048 0.00301 -0.00187 -0.01541 0.00955 41 4YY -0.02048 0.00301 0.00189 0.01611 0.00861 42 4ZZ -0.01633 -0.00543 -0.00002 -0.00068 -0.01744 43 4XY 0.00000 0.00000 -0.01799 0.00217 -0.00005 44 4XZ 0.00000 -0.00001 0.00430 -0.00005 -0.00003 45 4YZ 0.00014 -0.00028 -0.00005 0.00321 -0.00098 46 8 N 1S 0.00528 -0.00544 0.00004 0.00122 0.04210 47 2S -0.00834 0.00524 -0.00008 -0.00278 -0.09604 48 2PX -0.00004 0.00005 -0.00689 -0.00001 -0.00019 49 2PY -0.00145 0.00172 -0.00001 -0.00708 -0.00649 50 2PZ -0.05014 0.05947 -0.00019 -0.00649 -0.23103 51 3S 0.00631 -0.01657 -0.00013 -0.00438 -0.15145 52 3PX -0.00002 0.00003 0.00654 0.00000 -0.00014 53 3PY -0.00074 0.00098 0.00000 0.00641 -0.00468 54 3PZ -0.02567 0.03375 -0.00014 -0.00468 -0.15496 55 4XX 0.00061 -0.00149 -0.00034 -0.00292 0.00088 56 4YY 0.00061 -0.00148 0.00035 0.00347 0.00069 57 4ZZ -0.00368 0.00421 -0.00001 -0.00035 0.00519 58 4XY 0.00000 0.00000 -0.00311 0.00042 -0.00001 59 4XZ 0.00000 0.00001 0.01013 -0.00001 0.00000 60 4YZ -0.00014 0.00019 -0.00001 0.00992 -0.00014 36 37 38 39 40 36 3S 0.08853 37 3PX 0.00001 0.04948 38 3PY 0.00028 0.00000 0.04944 39 3PZ 0.00964 -0.00004 -0.00127 0.00553 40 4XX 0.00462 -0.00078 -0.00650 0.00195 0.00172 41 4YY 0.00461 0.00079 0.00669 0.00156 -0.00005 42 4ZZ -0.00574 0.00000 -0.00018 -0.00319 -0.00109 43 4XY 0.00000 -0.00751 0.00091 -0.00002 0.00000 44 4XZ -0.00001 0.00212 -0.00002 -0.00001 -0.00003 45 4YZ -0.00035 -0.00002 0.00167 -0.00021 -0.00027 46 8 N 1S 0.01688 0.00000 0.00006 0.00200 0.00327 47 2S -0.04284 0.00000 -0.00014 -0.00470 -0.00737 48 2PX 0.00001 -0.02440 0.00000 -0.00002 0.00024 49 2PY 0.00047 0.00000 -0.02442 -0.00072 0.00178 50 2PZ 0.01635 -0.00002 -0.00072 -0.04910 -0.01552 51 3S -0.06517 -0.00001 -0.00046 -0.01609 -0.01145 52 3PX 0.00000 -0.00825 0.00000 -0.00002 0.00005 53 3PY 0.00014 0.00000 -0.00827 -0.00069 0.00027 54 3PZ 0.00482 -0.00002 -0.00069 -0.03222 -0.01051 55 4XX -0.00016 -0.00021 -0.00178 -0.00011 0.00027 56 4YY -0.00016 0.00021 0.00202 -0.00022 -0.00018 57 4ZZ 0.00420 -0.00001 -0.00023 0.00083 0.00045 58 4XY 0.00000 -0.00190 0.00025 -0.00001 0.00000 59 4XZ 0.00000 0.00512 -0.00001 0.00000 -0.00007 60 4YZ 0.00015 -0.00001 0.00499 -0.00011 -0.00061 41 42 43 44 45 41 4YY 0.00174 42 4ZZ -0.00111 0.00274 43 4XY 0.00000 0.00000 0.00116 44 4XZ 0.00003 0.00000 -0.00030 0.00019 45 4YZ 0.00015 0.00012 0.00003 0.00000 0.00017 46 8 N 1S 0.00326 -0.00802 0.00000 -0.00001 -0.00038 47 2S -0.00735 0.01968 0.00000 0.00003 0.00090 48 2PX -0.00028 0.00004 0.00233 -0.00815 0.00001 49 2PY -0.00307 0.00128 -0.00031 0.00001 -0.00795 50 2PZ -0.01534 0.03031 0.00001 0.00005 0.00176 51 3S -0.01142 0.02720 0.00000 0.00004 0.00129 52 3PX -0.00008 0.00002 0.00055 -0.00399 0.00000 53 3PY -0.00108 0.00080 -0.00008 0.00000 -0.00392 54 3PZ -0.01045 0.02063 0.00000 0.00003 0.00116 55 4XX -0.00016 -0.00024 0.00000 -0.00003 -0.00025 56 4YY 0.00032 -0.00026 0.00001 0.00003 0.00025 57 4ZZ 0.00039 -0.00081 0.00000 0.00000 -0.00006 58 4XY 0.00000 0.00000 0.00026 -0.00028 0.00003 59 4XZ 0.00008 0.00000 -0.00072 0.00050 0.00000 60 4YZ 0.00066 -0.00004 0.00009 0.00000 0.00044 46 47 48 49 50 46 8 N 1S 2.05991 47 2S -0.11910 0.39926 48 2PX -0.00002 0.00005 0.50005 49 2PY -0.00069 0.00165 0.00000 0.50013 50 2PZ -0.02364 0.05709 0.00009 0.00298 0.60298 51 3S -0.19353 0.43049 0.00013 0.00463 0.15965 52 3PX -0.00002 0.00005 0.25384 0.00000 0.00011 53 3PY -0.00066 0.00164 0.00000 0.25395 0.00395 54 3PZ -0.02279 0.05666 0.00011 0.00395 0.39001 55 4XX -0.01283 -0.00810 0.00153 0.01300 -0.00011 56 4YY -0.01283 -0.00810 -0.00156 -0.01406 0.00067 57 4ZZ -0.01262 -0.00967 0.00003 0.00093 -0.00474 58 4XY 0.00000 0.00000 0.01438 -0.00182 0.00004 59 4XZ 0.00000 0.00000 -0.02196 0.00004 0.00001 60 4YZ 0.00001 -0.00005 0.00004 -0.02106 0.00044 51 52 53 54 55 51 3S 0.48856 52 3PX 0.00010 0.12921 53 3PY 0.00363 0.00000 0.12932 54 3PZ 0.12508 0.00010 0.00360 0.25341 55 4XX -0.00772 0.00076 0.00649 -0.00036 0.00067 56 4YY -0.00773 -0.00078 -0.00703 0.00003 -0.00011 57 4ZZ -0.01139 0.00001 0.00042 -0.00365 0.00030 58 4XY 0.00000 0.00720 -0.00091 0.00002 0.00000 59 4XZ 0.00000 -0.01080 0.00002 0.00001 -0.00008 60 4YZ -0.00012 0.00002 -0.01035 0.00018 -0.00064 56 57 58 59 60 56 4YY 0.00073 57 4ZZ 0.00023 0.00051 58 4XY 0.00001 0.00000 0.00045 59 4XZ 0.00008 0.00000 -0.00073 0.00130 60 4YZ 0.00070 -0.00005 0.00009 0.00000 0.00121 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 0.00006 6 2 H 1S -0.00010 -0.00300 0.00001 0.00001 0.00000 7 2S -0.00300 -0.01432 0.00012 0.00006 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 0.00010 0.00007 0.00000 13 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 14 3PY 0.00002 0.00020 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 0.00000 32 2S 0.02551 0.04451 0.00000 0.00132 0.00006 33 2PX 0.00012 0.00013 0.00058 0.00001 0.00000 34 2PY 0.07900 0.08498 0.00001 0.00124 0.00035 35 2PZ 0.00378 0.00405 0.00000 0.00014 0.00011 36 3S 0.02295 0.04356 0.00000 0.00049 0.00002 37 3PX 0.00006 0.00010 0.00027 0.00000 0.00000 38 3PY 0.03831 0.06075 0.00000 0.00004 0.00006 39 3PZ 0.00091 0.00139 0.00000 0.00002 0.00003 40 4XX -0.00067 -0.00303 0.00000 -0.00001 0.00000 41 4YY 0.00699 0.00837 0.00000 0.00014 0.00002 42 4ZZ -0.00072 -0.00273 0.00000 -0.00002 -0.00001 43 4XY 0.00003 0.00001 -0.00007 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00031 0.00012 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 -0.00086 0.00000 0.00000 0.00000 50 2PZ -0.00006 -0.00252 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 -0.00017 -0.00100 0.00000 0.00000 0.00001 54 3PZ -0.00190 -0.00971 0.00000 0.00003 0.00011 55 4XX 0.00000 -0.00017 0.00000 0.00000 0.00000 56 4YY 0.00001 0.00020 0.00000 0.00000 0.00000 57 4ZZ 0.00002 0.00025 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 0.00037 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 0.00021 9 3PY 0.00000 0.00000 0.00000 0.00010 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 0.00017 0.00001 0.00000 13 3PX 0.00002 0.00018 0.00000 0.00000 0.00000 14 3PY 0.00000 -0.00001 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 -0.00008 -0.00002 -0.00001 32 2S 0.02551 0.04451 0.00102 0.00027 0.00009 33 2PX 0.06114 0.06577 0.00045 0.00057 0.00035 34 2PY 0.01636 0.01760 0.00058 0.00013 0.00009 35 2PZ 0.00541 0.00580 0.00016 0.00004 0.00008 36 3S 0.02295 0.04356 0.00038 0.00010 0.00003 37 3PX 0.02974 0.04716 -0.00002 0.00010 0.00006 38 3PY 0.00801 0.01270 0.00010 0.00012 0.00002 39 3PZ 0.00153 0.00236 0.00002 0.00000 0.00001 40 4XX 0.00389 0.00531 0.00007 -0.00001 0.00001 41 4YY -0.00039 -0.00115 -0.00001 -0.00001 -0.00001 42 4ZZ -0.00075 -0.00266 -0.00002 -0.00001 -0.00001 43 4XY 0.00263 0.00103 0.00003 -0.00001 0.00002 44 4XZ 0.00043 0.00017 0.00001 0.00001 -0.00001 45 4YZ 0.00011 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 -0.00060 0.00000 0.00000 0.00000 49 2PY -0.00001 -0.00013 0.00000 0.00000 0.00000 50 2PZ -0.00007 -0.00264 0.00000 0.00000 0.00000 51 3S -0.00159 -0.00921 -0.00001 0.00000 0.00004 52 3PX -0.00010 -0.00061 0.00000 0.00000 0.00000 53 3PY -0.00001 -0.00008 0.00000 0.00000 0.00000 54 3PZ -0.00196 -0.01002 0.00002 0.00000 0.00012 55 4XX 0.00000 0.00008 0.00000 0.00000 0.00000 56 4YY 0.00000 -0.00012 0.00000 0.00000 0.00000 57 4ZZ 0.00002 0.00032 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 59 4XZ 0.00003 0.00029 0.00000 0.00000 0.00000 60 4YZ 0.00001 0.00007 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 0.00019 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 -0.00003 -0.00001 32 2S 0.02551 0.04451 0.00093 0.00036 0.00009 33 2PX 0.05583 0.06005 0.00029 0.00069 0.00032 34 2PY 0.02165 0.02329 0.00070 0.00004 0.00012 35 2PZ 0.00543 0.00582 0.00014 0.00005 0.00008 36 3S 0.02295 0.04356 0.00035 0.00013 0.00003 37 3PX 0.02715 0.04306 -0.00003 0.00012 0.00006 38 3PY 0.01059 0.01680 0.00012 0.00008 0.00002 39 3PZ 0.00154 0.00238 0.00002 0.00001 0.00001 40 4XX 0.00311 0.00443 0.00005 -0.00001 0.00001 41 4YY -0.00015 -0.00048 -0.00001 -0.00001 -0.00001 42 4ZZ -0.00075 -0.00266 -0.00002 -0.00001 -0.00001 43 4XY 0.00317 0.00124 0.00003 0.00000 0.00003 44 4XZ 0.00039 0.00016 0.00000 0.00001 -0.00001 45 4YZ 0.00015 0.00006 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 -0.00055 0.00000 0.00000 0.00000 49 2PY -0.00001 -0.00018 0.00000 0.00000 0.00000 50 2PZ -0.00007 -0.00264 0.00000 0.00000 0.00000 51 3S -0.00159 -0.00921 -0.00001 0.00000 0.00004 52 3PX -0.00010 -0.00056 0.00000 0.00000 0.00000 53 3PY -0.00002 -0.00012 0.00000 0.00000 0.00000 54 3PZ -0.00196 -0.01003 0.00002 0.00000 0.00012 55 4XX 0.00000 0.00005 0.00000 0.00000 0.00000 56 4YY 0.00000 -0.00011 0.00000 0.00000 0.00000 57 4ZZ 0.00002 0.00032 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 59 4XZ 0.00003 0.00026 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 0.00096 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 21 5 H 1S -0.00092 -0.00633 0.00010 0.00012 0.00000 22 2S -0.00633 -0.00861 0.00019 -0.00003 0.00001 23 3PX 0.00000 -0.00012 0.00000 0.00001 0.00000 24 3PY 0.00023 0.00029 0.00000 0.00002 0.00000 25 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 26 6 H 1S -0.00092 -0.00633 0.00012 0.00010 0.00000 27 2S -0.00633 -0.00861 0.00021 -0.00005 0.00001 28 3PX 0.00001 -0.00012 0.00000 0.00001 0.00000 29 3PY 0.00022 0.00030 0.00001 0.00002 0.00000 30 3PZ 0.00000 -0.00001 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 -0.00034 -0.00267 0.00000 0.00000 0.00004 35 2PZ -0.00047 -0.00436 0.00000 -0.00001 0.00017 36 3S -0.00121 0.00178 0.00000 -0.00005 -0.00002 37 3PX 0.00000 -0.00001 -0.00002 0.00000 0.00000 38 3PY -0.00214 -0.00475 0.00000 0.00000 0.00004 39 3PZ -0.00149 -0.00272 0.00000 -0.00005 0.00009 40 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 41 4YY 0.00002 0.00043 0.00000 0.00000 0.00000 42 4ZZ -0.00001 -0.00060 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 0.00016 0.00000 0.00000 0.00000 46 8 N 1S -0.00171 0.00010 0.00000 -0.00036 -0.00006 47 2S 0.02709 -0.00263 0.00001 0.00451 0.00073 48 2PX 0.00014 0.00005 0.00179 0.00002 0.00000 49 2PY 0.08650 0.03030 0.00002 0.00318 0.00091 50 2PZ 0.00993 0.00447 0.00000 0.00144 0.00122 51 3S 0.03829 -0.01480 0.00000 0.00288 0.00068 52 3PX 0.00012 0.00007 0.00150 0.00000 0.00000 53 3PY 0.07477 0.04198 0.00000 0.00021 0.00028 54 3PZ 0.01014 0.00816 0.00000 0.00048 0.00188 55 4XX -0.00141 -0.00179 0.00000 -0.00008 -0.00001 56 4YY 0.00276 0.00216 0.00000 -0.00001 0.00001 57 4ZZ -0.00043 0.00020 0.00000 -0.00006 0.00001 58 4XY 0.00002 0.00000 -0.00012 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00006 0.00000 0.00000 60 4YZ 0.00249 0.00033 0.00000 0.00009 -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 0.00077 24 3PY 0.00000 0.00000 0.00000 0.00048 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00049 26 6 H 1S -0.00092 -0.00633 0.00023 0.00000 0.00000 27 2S -0.00633 -0.00861 0.00018 -0.00001 0.00000 28 3PX 0.00022 0.00016 0.00003 0.00000 0.00000 29 3PY 0.00001 0.00001 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 -0.00022 -0.00177 0.00000 0.00000 0.00002 34 2PY -0.00008 -0.00059 0.00000 0.00000 0.00001 35 2PZ -0.00051 -0.00469 -0.00001 0.00000 0.00018 36 3S -0.00121 0.00178 -0.00003 -0.00001 -0.00003 37 3PX -0.00143 -0.00318 0.00000 0.00000 0.00003 38 3PY -0.00049 -0.00110 0.00000 -0.00001 0.00001 39 3PZ -0.00171 -0.00320 -0.00003 -0.00001 0.00010 40 4XX 0.00001 0.00027 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 0.00005 0.00000 0.00000 0.00000 46 8 N 1S -0.00171 0.00010 -0.00025 -0.00010 -0.00007 47 2S 0.02709 -0.00263 0.00315 0.00120 0.00090 48 2PX 0.06071 0.02121 0.00059 0.00197 0.00085 49 2PY 0.02322 0.00807 0.00195 0.00013 0.00033 50 2PZ 0.01263 0.00553 0.00128 0.00050 0.00096 51 3S 0.03829 -0.01480 0.00200 0.00075 0.00081 52 3PX 0.05239 0.02928 -0.00007 0.00060 0.00027 53 3PY 0.01997 0.01105 0.00059 0.00053 0.00011 54 3PZ 0.01266 0.00987 0.00043 0.00017 0.00173 55 4XX 0.00037 0.00078 0.00000 -0.00010 -0.00001 56 4YY -0.00135 -0.00093 -0.00013 0.00000 -0.00002 57 4ZZ -0.00026 0.00044 -0.00004 -0.00002 0.00001 58 4XY 0.00186 0.00023 0.00002 -0.00001 0.00003 59 4XZ 0.00207 0.00027 0.00002 0.00007 -0.00002 60 4YZ 0.00077 0.00010 0.00007 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 0.00081 29 3PY 0.00000 0.00000 0.00000 0.00044 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00049 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 -0.00024 -0.00192 0.00000 0.00000 0.00003 34 2PY -0.00006 -0.00044 0.00000 0.00000 0.00001 35 2PZ -0.00051 -0.00468 -0.00001 0.00000 0.00018 36 3S -0.00121 0.00178 -0.00003 -0.00001 -0.00003 37 3PX -0.00156 -0.00347 0.00000 0.00000 0.00003 38 3PY -0.00037 -0.00082 0.00000 -0.00001 0.00001 39 3PZ -0.00171 -0.00319 -0.00004 -0.00001 0.00010 40 4XX 0.00001 0.00030 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00005 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.00058 0.00000 0.00000 0.00002 43 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 44 4XZ 0.00005 0.00014 0.00000 0.00000 0.00000 45 4YZ 0.00001 0.00004 0.00000 0.00000 0.00000 46 8 N 1S -0.00171 0.00010 -0.00027 -0.00007 -0.00007 47 2S 0.02709 -0.00263 0.00345 0.00090 0.00090 48 2PX 0.06646 0.02321 0.00101 0.00163 0.00093 49 2PY 0.01751 0.00608 0.00161 0.00041 0.00025 50 2PZ 0.01259 0.00552 0.00140 0.00038 0.00096 51 3S 0.03829 -0.01480 0.00219 0.00056 0.00081 52 3PX 0.05734 0.03203 -0.00006 0.00049 0.00029 53 3PY 0.01505 0.00832 0.00049 0.00073 0.00008 54 3PZ 0.01263 0.00985 0.00047 0.00013 0.00173 55 4XX 0.00078 0.00105 0.00000 -0.00008 -0.00001 56 4YY -0.00143 -0.00116 -0.00012 0.00000 -0.00002 57 4ZZ -0.00027 0.00043 -0.00004 -0.00001 0.00001 58 4XY 0.00153 0.00019 0.00002 -0.00003 0.00002 59 4XZ 0.00225 0.00030 0.00003 0.00006 -0.00003 60 4YZ 0.00058 0.00008 0.00006 0.00002 -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 0.28464 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.12495 36 3S -0.02516 0.09821 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 0.07328 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.01538 40 4XX -0.00187 0.00218 0.00000 0.00000 0.00000 41 4YY -0.00187 0.00217 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 0.00001 0.01634 48 2PX 0.00000 0.00000 -0.00032 0.00000 0.00000 49 2PY 0.00000 0.00001 0.00000 -0.00032 0.00004 50 2PZ -0.00022 0.00728 0.00000 0.00004 0.04442 51 3S 0.00025 -0.00444 0.00000 0.00004 0.04498 52 3PX 0.00000 0.00000 0.00134 0.00000 0.00000 53 3PY 0.00000 0.00001 0.00000 0.00131 0.00008 54 3PZ -0.00273 0.01606 0.00000 0.00008 0.05571 55 4XX 0.00000 -0.00010 0.00000 0.00001 -0.00011 56 4YY 0.00000 -0.00010 0.00000 0.00000 -0.00008 57 4ZZ -0.00005 0.00089 0.00000 0.00000 -0.00162 58 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00101 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00098 0.00000 36 37 38 39 40 36 3S 0.08853 37 3PX 0.00000 0.04948 38 3PY 0.00000 0.00000 0.04944 39 3PZ 0.00000 0.00000 0.00000 0.00553 40 4XX 0.00291 0.00000 0.00000 0.00000 0.00172 41 4YY 0.00290 0.00000 0.00000 0.00000 -0.00002 42 4ZZ -0.00362 0.00000 0.00000 0.00000 -0.00036 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 -0.00274 0.00001 0.00000 50 2PZ 0.00206 0.00000 0.00001 0.00655 -0.00050 51 3S -0.02821 0.00000 0.00001 0.00978 -0.00170 52 3PX 0.00000 -0.00346 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00346 0.00001 0.00000 54 3PZ 0.00226 0.00000 0.00001 0.00776 -0.00334 55 4XX -0.00003 0.00000 0.00002 0.00004 0.00001 56 4YY -0.00003 0.00000 -0.00001 0.00008 0.00000 57 4ZZ 0.00108 0.00000 0.00000 -0.00032 0.00003 58 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00052 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00051 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00174 42 4ZZ -0.00037 0.00274 43 4XY 0.00000 0.00000 0.00116 44 4XZ 0.00000 0.00000 0.00000 0.00019 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00017 46 8 N 1S 0.00000 -0.00014 0.00000 0.00000 0.00000 47 2S -0.00015 0.00359 0.00000 0.00000 0.00001 48 2PX 0.00000 0.00000 -0.00001 0.00061 0.00000 49 2PY 0.00000 0.00001 0.00000 0.00000 0.00059 50 2PZ -0.00049 0.00742 0.00000 0.00000 0.00002 51 3S -0.00169 0.00846 0.00000 0.00000 0.00001 52 3PX 0.00000 0.00000 0.00000 0.00078 0.00000 53 3PY 0.00000 0.00002 0.00000 0.00000 0.00076 54 3PZ -0.00332 0.00912 0.00000 0.00000 0.00001 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 -0.00031 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 -0.00008 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 0.50013 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.60298 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 0.13188 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.20253 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 0.12932 54 3PZ 0.00000 0.00000 0.00000 0.25341 55 4XX -0.00518 0.00000 0.00000 0.00000 0.00067 56 4YY -0.00518 0.00000 0.00000 0.00000 -0.00004 57 4ZZ -0.00764 0.00000 0.00000 0.00000 0.00010 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 0.00073 57 4ZZ 0.00008 0.00051 58 4XY 0.00000 0.00000 0.00045 59 4XZ 0.00000 0.00000 0.00000 0.00130 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00121 Gross orbital populations: 1 1 1 H 1S 0.52246 2 2S 0.58889 3 3PX 0.00108 4 3PY 0.00370 5 3PZ 0.00083 6 2 H 1S 0.52246 7 2S 0.58889 8 3PX 0.00308 9 3PY 0.00160 10 3PZ 0.00093 11 3 H 1S 0.52246 12 2S 0.58889 13 3PX 0.00291 14 3PY 0.00177 15 3PZ 0.00094 16 4 H 1S 0.50803 17 2S 0.16572 18 3PX 0.00418 19 3PY 0.01337 20 3PZ 0.00642 21 5 H 1S 0.50803 22 2S 0.16572 23 3PX 0.01065 24 3PY 0.00667 25 3PZ 0.00665 26 6 H 1S 0.50803 27 2S 0.16572 28 3PX 0.01127 29 3PY 0.00606 30 3PZ 0.00665 31 7 B 1S 1.99158 32 2S 0.51485 33 2PX 0.60232 34 2PY 0.60208 35 2PZ 0.31554 36 3S 0.33513 37 3PX 0.25532 38 3PY 0.25515 39 3PZ 0.04290 40 4XX 0.01262 41 4YY 0.01280 42 4ZZ 0.00901 43 4XY 0.00937 44 4XZ 0.00302 45 4YZ 0.00265 46 8 N 1S 1.99170 47 2S 0.78804 48 2PX 0.80878 49 2PY 0.80887 50 2PZ 0.92293 51 3S 0.84750 52 3PX 0.43256 53 3PY 0.43269 54 3PZ 0.57275 55 4XX -0.01099 56 4YY -0.01064 57 4ZZ -0.01308 58 4XY 0.00426 59 4XZ 0.00845 60 4YZ 0.00776 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766722 -0.020038 -0.020036 0.003400 -0.001439 -0.001439 2 H -0.020038 0.766727 -0.020039 -0.001439 -0.001439 0.003400 3 H -0.020036 -0.020039 0.766718 -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 0.418970 -0.021358 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021358 0.418972 7 B 0.417339 0.417340 0.417343 -0.017536 -0.017535 -0.017535 8 N -0.027544 -0.027546 -0.027546 0.338484 0.338483 0.338483 7 8 1 H 0.417339 -0.027544 2 H 0.417340 -0.027546 3 H 0.417343 -0.027546 4 H -0.017536 0.338484 5 H -0.017535 0.338483 6 H -0.017535 0.338483 7 B 3.582067 0.182856 8 N 0.182856 6.475925 Mulliken charges: 1 1 H -0.116964 2 H -0.116966 3 H -0.116961 4 H 0.302276 5 H 0.302275 6 H 0.302273 7 B 0.035662 8 N -0.591595 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315228 8 N 0.315228 APT charges: 1 1 H -0.235408 2 H -0.235406 3 H -0.235395 4 H 0.180583 5 H 0.180589 6 H 0.180587 7 B 0.527768 8 N -0.363318 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178442 8 N 0.178442 Electronic spatial extent (au): = 117.9534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0047 Y= -0.1612 Z= -5.5628 Tot= 5.5652 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5755 ZZ= -16.1078 XY= 0.0000 XZ= -0.0004 YZ= -0.0154 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1773 ZZ= -0.3550 XY= 0.0000 XZ= -0.0004 YZ= -0.0154 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1691 YYY= -2.2828 ZZZ= -18.3909 XYY= -0.1962 XXY= 1.3450 XXZ= -8.1512 XZZ= -0.0019 YZZ= -0.0645 YYZ= -8.0545 XYZ= 0.0043 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2966 YYYY= -34.2670 ZZZZ= -106.6621 XXXY= -0.0056 XXXZ= -0.1236 YYYX= 0.0079 YYYZ= -0.2745 ZZZX= -0.0301 ZZZY= -1.0446 XXYY= -11.4872 XXZZ= -23.4680 YYZZ= -23.5684 XXYZ= -1.1274 YYXZ= 0.0830 ZZXY= -0.0044 N-N= 4.043498572476D+01 E-N=-2.729565374845D+02 KE= 8.236638377324D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413432 21.956809 2 O -6.674653 10.799454 3 O -0.947389 1.854137 4 O -0.547840 1.347939 5 O -0.547840 1.347935 6 O -0.503768 1.216545 7 O -0.346818 1.213963 8 O -0.266990 0.723205 9 O -0.266989 0.723205 10 V 0.028116 1.063504 11 V 0.105801 1.056160 12 V 0.105802 1.056160 13 V 0.185680 1.078856 14 V 0.220634 0.666554 15 V 0.220635 0.666554 16 V 0.249557 1.207392 17 V 0.455004 1.389706 18 V 0.455006 1.389703 19 V 0.478558 1.641492 20 V 0.652937 1.724208 21 V 0.652939 1.724197 22 V 0.668620 2.060986 23 V 0.788718 2.228212 24 V 0.801330 2.818004 25 V 0.801332 2.818015 26 V 0.887374 2.302768 27 V 0.956545 2.076313 28 V 0.956547 2.076315 29 V 0.999421 2.325137 30 V 1.184978 2.115827 31 V 1.184981 2.115830 32 V 1.441474 2.589146 33 V 1.549008 2.505683 34 V 1.549010 2.505685 35 V 1.660682 2.851515 36 V 1.760702 2.729963 37 V 1.760704 2.729965 38 V 2.005152 2.906544 39 V 2.086578 2.772312 40 V 2.180918 3.442020 41 V 2.180921 3.442024 42 V 2.270283 3.109385 43 V 2.270284 3.109380 44 V 2.294350 3.614711 45 V 2.443093 3.301691 46 V 2.443095 3.301692 47 V 2.447990 3.174358 48 V 2.691518 3.490051 49 V 2.691519 3.490048 50 V 2.724470 3.721898 51 V 2.906414 3.974053 52 V 2.906417 3.974057 53 V 3.040190 4.391620 54 V 3.163382 5.630172 55 V 3.218765 4.592790 56 V 3.218767 4.592793 57 V 3.401668 5.212711 58 V 3.401673 5.212727 59 V 3.637073 7.738855 60 V 4.113343 9.217329 Total kinetic energy from orbitals= 8.236638377324D+01 Exact polarizability: 24.111 0.000 24.109 -0.001 -0.033 22.955 Approx polarizability: 31.244 0.000 31.240 -0.004 -0.142 26.347 ******************************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 fre 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) 0.00002 2.33252 4 H 1 py Ryd( 2p) 0.00029 2.91183 5 H 1 pz Ryd( 2p) 0.00007 2.32720 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) 0.00023 2.77970 9 H 2 py Ryd( 2p) 0.00007 2.45089 10 H 2 pz Ryd( 2p) 0.00008 2.34096 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) 0.00021 2.74081 14 H 3 py Ryd( 2p) 0.00009 2.48960 15 H 3 pz Ryd( 2p) 0.00008 2.34115 16 H 4 S Val( 1S) 0.56150 0.09976 17 H 4 S Ryd( 2S) 0.00110 0.55199 18 H 4 px Ryd( 2p) 0.00022 2.29891 19 H 4 py Ryd( 2p) 0.00057 2.92661 20 H 4 pz Ryd( 2p) 0.00030 2.36202 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) 0.00047 2.73909 24 H 5 py Ryd( 2p) 0.00032 2.46657 25 H 5 pz Ryd( 2p) 0.00031 2.38189 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) 0.00049 2.78085 29 H 6 py Ryd( 2p) 0.00029 2.42507 30 H 6 pz Ryd( 2p) 0.00031 2.38163 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) 0.95346 0.11549 38 B 7 py Ryd( 3p) 0.00097 0.44955 39 B 7 pz Val( 2p) 0.40572 0.09577 40 B 7 pz Ryd( 3p) 0.00133 0.48328 41 B 7 dxy Ryd( 3d) 0.00092 1.97483 42 B 7 dxz Ryd( 3d) 0.00009 1.71296 43 B 7 dyz Ryd( 3d) 0.00007 1.69491 44 B 7 dx2y2 Ryd( 3d) 0.00094 1.99336 45 B 7 dz2 Ryd( 3d) 0.00143 1.93817 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 1.39022 49 N 8 S Ryd( 4S) 0.00000 3.83674 50 N 8 px Val( 2p) 1.44429 -0.27996 51 N 8 px Ryd( 3p) 0.00046 0.76248 52 N 8 py Val( 2p) 1.44445 -0.27998 53 N 8 py Ryd( 3p) 0.00047 0.76250 54 N 8 pz Val( 2p) 1.62695 -0.30116 55 N 8 pz Ryd( 3p) 0.00337 0.79993 56 N 8 dxy Ryd( 3d) 0.00026 2.37090 57 N 8 dxz Ryd( 3d) 0.00115 2.17904 58 N 8 dyz Ryd( 3d) 0.00108 2.14672 59 N 8 dx2y2 Ryd( 3d) 0.00032 2.40337 60 N 8 dz2 Ryd( 3d) 0.00004 2.30035 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05878 0.00000 1.05827 0.00052 1.05878 H 2 -0.05879 0.00000 1.05827 0.00052 1.05879 H 3 -0.05878 0.00000 1.05827 0.00052 1.05878 H 4 0.43631 0.00000 0.56150 0.00219 0.56369 H 5 0.43631 0.00000 0.56150 0.00219 0.56369 H 6 0.43631 0.00000 0.56150 0.00219 0.56369 B 7 -0.17049 1.99948 3.16409 0.00692 5.17049 N 8 -0.96209 1.99973 5.95417 0.00819 7.96209 ======================================================================= * Total * 0.00000 3.99921 13.97756 0.02323 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97756 ( 99.8397% of 14) Natural Minimal Basis 17.97677 ( 99.8709% of 18) Natural Rydberg Basis 0.02323 ( 0.1291% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.06) H 2 1S( 1.06) H 3 1S( 1.06) H 4 1S( 0.56) H 5 1S( 0.56) H 6 1S( 0.56) B 7 [core]2S( 0.85)2p( 2.31) N 8 [core]2S( 1.44)2p( 4.52) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.95499 0.04501 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95578 ( 99.684% of 14) ================== ============================ Total Lewis 17.95499 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03581 ( 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 -0.0007 -0.0164 -0.0075 ( 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 0.0326 -0.0003 0.8216 -0.0065 0.2023 0.0157 0.0020 0.0001 0.0025 -0.0254 -0.0159 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 0.0143 0.0073 -0.0082 ( 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 -0.7222 0.0062 -0.3729 0.0037 0.2375 0.0154 0.0208 -0.0042 -0.0022 0.0144 -0.0156 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 -0.0137 0.0084 -0.0082 ( 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 0.6901 -0.0059 -0.4291 0.0042 0.2380 0.0154 -0.0228 0.0040 -0.0026 0.0110 -0.0156 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 -0.0012 -0.0313 -0.0039 ( 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 0.0327 0.0006 0.8250 0.0147 0.3197 0.0041 -0.0009 -0.0008 -0.0194 0.0119 0.0030 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 -0.0264 0.0165 -0.0053 ( 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 0.6902 0.0123 -0.4257 -0.0077 0.3554 0.0048 0.0098 -0.0171 0.0105 -0.0052 0.0015 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 -0.0276 -0.0144 0.0053 ( 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 0.7221 0.0129 0.3695 0.0067 -0.3549 -0.0047 0.0088 -0.0178 -0.0091 0.0067 -0.0016 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 -0.0008 0.0000 -0.0266 -0.0008 -0.9171 -0.0261 0.0000 0.0001 0.0025 0.0000 0.0506 ( 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 0.0007 0.0000 0.0233 -0.0013 0.8026 -0.0434 0.0000 0.0000 -0.0001 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 0.0013 0.0303 -0.1394 11. (0.00001) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 3) H 1 s( 0.12%)p99.99( 99.88%) 13. (0.00001) RY*( 4) H 1 s( 1.95%)p50.30( 98.05%) 14. (0.00014) RY*( 1) H 2 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0305 -0.0200 -0.1379 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( 1.91%)p51.36( 98.09%) 18. (0.00014) RY*( 1) H 3 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0289 -0.0224 -0.1379 19. (0.00001) RY*( 2) H 3 s( 0.10%)p99.99( 99.90%) 20. (0.00001) RY*( 3) H 3 s( 0.06%)p99.99( 99.94%) 21. (0.00001) RY*( 4) H 3 s( 1.91%)p51.36( 98.09%) 22. (0.00119) RY*( 1) H 4 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0014 0.0329 -0.2952 23. (0.00022) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9992 -0.0398 0.0002 24. (0.00021) RY*( 3) H 4 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 -0.0046 -0.1109 0.9484 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 0.0348 -0.0307 -0.2934 27. (0.00022) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.5341 0.8451 -0.0251 28. (0.00021) RY*( 3) H 5 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 -0.1162 0.1015 0.9423 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 -0.0370 -0.0278 -0.2934 31. (0.00022) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.4652 0.8848 -0.0254 32. (0.00021) RY*( 3) H 6 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.1233 0.0919 0.9424 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 -0.0019 0.0000 -0.0008 0.1189 -0.2472 0.0008 0.0146 0.0003 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 0.0018 0.0133 0.9610 -0.0004 -0.0278 -0.0151 -0.0001 -0.2396 0.1330 0.0121 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 -0.0008 0.0014 -0.0279 0.0470 -0.9656 0.0000 0.0003 0.0108 -0.0002 0.2146 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( 1.62%)d60.62( 98.38%) 40. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 6.02%)d15.60( 93.98%) 41. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 5.86%)d16.07( 94.14%) 42. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 1.78%)d55.09( 98.22%) 43. (0.00000) RY*(10) B 7 s( 0.74%)p 6.81( 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 -0.0317 0.0000 -0.0005 -0.0010 -0.0177 -0.0350 -0.6130 0.0000 -0.0002 -0.0076 0.0001 -0.1533 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 -0.0001 -0.0003 0.0000 0.0000 -0.1908 0.9794 -0.0062 -0.0240 -0.0011 46. (0.00032) RY*( 3) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0003 0.0257 0.0559 -0.0007 -0.0015 0.0259 0.0050 0.9654 -0.2471 -0.0486 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( 99.67%)p 0.00( 0.32%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) N 8 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 50. (0.00000) RY*( 7) N 8 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 51. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 52. (0.00000) RY*( 9) N 8 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 53. (0.00000) RY*(10) N 8 s( 1.85%)p 0.31( 0.58%)d52.74( 97.57%) 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 0.0007 0.0164 0.0075 ( 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 -0.0326 0.0003 -0.8216 0.0065 -0.2023 -0.0157 -0.0020 -0.0001 -0.0025 0.0254 0.0159 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 -0.0143 -0.0073 0.0082 ( 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 0.7222 -0.0062 0.3729 -0.0037 -0.2375 -0.0154 -0.0208 0.0042 0.0022 -0.0144 0.0156 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 0.0137 -0.0084 0.0082 ( 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 -0.6901 0.0059 0.4291 -0.0042 -0.2380 -0.0154 0.0228 -0.0040 0.0026 -0.0110 0.0156 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 -0.0012 -0.0313 -0.0039 ( 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 0.0327 0.0006 0.8250 0.0147 0.3197 0.0041 -0.0009 -0.0008 -0.0194 0.0119 0.0030 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 -0.0264 0.0165 -0.0053 ( 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 0.6902 0.0123 -0.4257 -0.0077 0.3554 0.0048 0.0098 -0.0171 0.0105 -0.0052 0.0015 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 -0.0276 -0.0144 0.0053 ( 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 0.7221 0.0129 0.3695 0.0067 -0.3549 -0.0047 0.0088 -0.0178 -0.0091 0.0067 -0.0016 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 -0.0008 0.0000 -0.0266 -0.0008 -0.9171 -0.0261 0.0000 0.0001 0.0025 0.0000 0.0506 ( 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 0.0007 0.0000 0.0233 -0.0013 0.8026 -0.0434 0.0000 0.0000 -0.0001 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 7 102.9 267.7 -- -- -- 75.0 87.7 2.0 2. BD ( 1) H 2 - B 7 105.4 27.3 -- -- -- 72.6 207.3 2.0 3. BD ( 1) H 3 - B 7 105.4 148.1 -- -- -- 72.5 328.2 2.0 4. BD ( 1) H 4 - N 8 70.6 87.7 -- -- -- 111.1 267.7 1.7 5. BD ( 1) H 5 - N 8 68.1 328.3 -- -- -- 113.6 148.3 1.7 6. BD ( 1) H 6 - N 8 68.2 207.2 -- -- -- 113.5 27.1 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 -0.59797 57(g),58(g),59(g),22(v) 26(v),30(v) 8. CR ( 1) B 7 1.99947 -6.58909 60(g) 9. CR ( 1) N 8 1.99973 -14.26075 36(v),60(g) 10. RY*( 1) H 1 0.00014 0.83238 11. RY*( 2) H 1 0.00001 2.33252 12. RY*( 3) H 1 0.00000 2.91381 13. RY*( 4) H 1 0.00001 2.29277 14. RY*( 1) H 2 0.00014 0.83237 15. RY*( 2) H 2 0.00001 2.78171 16. RY*( 3) H 2 0.00001 2.45140 17. RY*( 4) H 2 0.00001 2.30599 18. RY*( 1) H 3 0.00014 0.83238 19. RY*( 2) H 3 0.00001 2.74266 20. RY*( 3) H 3 0.00001 2.49028 21. RY*( 4) H 3 0.00001 2.30616 22. RY*( 1) H 4 0.00119 0.71998 23. RY*( 2) H 4 0.00022 2.29792 24. RY*( 3) H 4 0.00021 2.15138 25. RY*( 4) H 4 0.00001 2.96011 26. RY*( 1) H 5 0.00119 0.71998 27. RY*( 2) H 5 0.00022 2.29792 28. RY*( 3) H 5 0.00021 2.15138 29. RY*( 4) H 5 0.00001 2.96012 30. RY*( 1) H 6 0.00119 0.71997 31. RY*( 2) H 6 0.00022 2.29792 32. RY*( 3) H 6 0.00021 2.15139 33. RY*( 4) H 6 0.00001 2.96012 34. RY*( 1) B 7 0.00100 0.54823 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 1.94523 40. RY*( 7) B 7 0.00000 1.63761 41. RY*( 8) B 7 0.00000 1.63211 42. RY*( 9) B 7 0.00000 1.95110 43. RY*( 10) B 7 0.00000 1.83531 44. RY*( 1) N 8 0.00048 1.25772 45. RY*( 2) N 8 0.00032 2.28893 46. RY*( 3) N 8 0.00032 2.28892 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 2.25283 50. RY*( 7) N 8 0.00000 0.76439 51. RY*( 8) N 8 0.00000 0.76626 52. RY*( 9) N 8 0.00000 2.25101 53. RY*( 10) N 8 0.00000 2.29886 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 0.41800 59. BD*( 1) H 6 - N 8 0.00812 0.41800 60. BD*( 1) B 7 - N 8 0.00526 0.26753 ------------------------------- Total Lewis 17.95499 ( 99.7499%) Valence non-Lewis 0.03581 ( 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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0009 -0.0008 0.0004 18.0575 28.4116 40.0963 Low frequencies --- 266.4888 632.3850 639.5950 Diagonal vibrational polarizability: 2.5463018 2.5473841 5.0162242 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 266.4841 632.3848 639.5948 Red. masses -- 1.0078 4.9940 1.0452 Frc consts -- 0.0422 1.1767 0.2519 IR Inten -- 0.0000 13.9770 3.5412 Atom AN X Y Z X Y Z X Y Z 1 1 -0.36 0.01 0.00 0.00 0.04 0.29 0.14 0.03 -0.19 2 1 0.17 -0.32 0.01 -0.03 -0.01 0.29 0.10 0.05 0.46 3 1 0.19 0.31 -0.01 0.03 -0.01 0.29 0.12 0.07 -0.26 4 1 -0.45 0.02 0.00 0.00 -0.01 -0.36 0.20 0.06 -0.25 5 1 0.24 0.38 -0.01 0.00 -0.01 -0.36 0.18 0.08 -0.34 6 1 0.21 -0.40 0.01 0.00 -0.01 -0.36 0.16 0.08 0.58 7 5 0.00 0.00 0.00 0.00 0.01 0.48 -0.03 -0.01 0.00 8 7 0.00 0.00 0.00 0.00 -0.01 -0.36 -0.04 -0.02 0.00 4 5 6 A A A Frequencies -- 640.7986 1069.2005 1069.8224 Red. masses -- 1.0452 1.3345 1.3350 Frc consts -- 0.2529 0.8988 0.9002 IR Inten -- 3.5414 40.5182 40.5826 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.09 0.42 0.16 0.00 -0.16 0.04 -0.02 0.61 2 1 0.06 -0.14 -0.04 0.05 0.00 0.61 0.07 -0.15 -0.16 3 1 0.03 -0.13 -0.37 0.09 0.07 -0.44 -0.04 -0.13 -0.44 4 1 0.09 -0.15 0.54 -0.12 -0.01 0.12 -0.03 0.06 -0.43 5 1 0.06 -0.19 -0.48 -0.09 -0.04 0.32 0.01 0.11 0.32 6 1 0.08 -0.20 -0.05 -0.07 -0.01 -0.43 -0.04 0.12 0.11 7 5 -0.01 0.03 0.00 -0.13 -0.03 0.00 -0.03 0.13 0.00 8 7 -0.02 0.04 0.00 0.10 0.02 0.00 0.02 -0.10 0.00 7 8 9 A A A Frequencies -- 1196.8970 1203.5584 1203.9316 Red. masses -- 1.1452 1.0607 1.0611 Frc consts -- 0.9666 0.9053 0.9061 IR Inten -- 108.7365 3.4712 3.6919 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.15 0.54 0.56 0.06 -0.20 0.50 -0.12 0.23 2 1 0.17 0.09 0.55 0.30 -0.66 -0.07 -0.21 0.14 -0.25 3 1 -0.16 0.08 0.54 -0.20 -0.06 0.27 0.36 0.64 0.07 4 1 0.00 0.00 -0.02 -0.01 0.00 0.01 -0.01 0.00 -0.02 5 1 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.01 -0.01 0.00 6 1 0.00 0.00 -0.02 -0.01 0.01 0.01 0.00 0.00 0.02 7 5 0.00 0.00 -0.11 -0.05 0.05 0.00 -0.05 -0.05 0.00 8 7 0.00 0.00 -0.02 -0.01 0.01 0.00 -0.01 -0.01 0.00 10 11 12 A A A Frequencies -- 1330.1473 1676.3853 1676.5944 Red. masses -- 1.1793 1.0555 1.0555 Frc consts -- 1.2293 1.7476 1.7481 IR Inten -- 113.6853 27.5263 27.5473 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 -0.01 2 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 3 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 0.00 4 1 -0.01 -0.20 0.54 0.52 0.08 -0.21 0.54 -0.12 0.20 5 1 -0.18 0.13 0.53 -0.23 -0.09 0.28 0.35 0.63 0.06 6 1 0.19 0.11 0.53 0.31 -0.66 -0.05 -0.21 0.08 -0.28 7 5 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 8 7 0.00 0.00 -0.11 -0.04 0.05 0.00 -0.05 -0.04 0.00 13 14 15 A A A Frequencies -- 2470.4210 2530.3738 2530.4768 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6743 4.2162 4.2163 IR Inten -- 67.2621 231.3640 231.3083 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.56 0.13 -0.01 0.21 0.05 0.03 0.76 0.19 2 1 -0.49 -0.26 0.16 0.67 0.35 -0.22 0.18 0.08 -0.06 3 1 0.47 -0.29 0.16 0.46 -0.30 0.16 -0.48 0.28 -0.16 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 0.00 0.00 7 5 0.00 0.00 -0.04 -0.10 -0.02 0.00 0.02 -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 A A A Frequencies -- 3462.5238 3579.3344 3579.3986 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2546 8.2434 8.2438 IR Inten -- 2.5096 27.9243 27.9218 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 0.01 0.00 0.00 0.00 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 0.02 0.55 0.16 0.02 0.71 0.24 -0.03 -0.30 -0.10 5 1 0.46 -0.29 0.19 -0.09 0.04 -0.04 0.64 -0.40 0.29 6 1 -0.49 -0.25 0.19 0.54 0.27 -0.23 0.40 0.22 -0.18 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 -0.03 -0.07 0.00 -0.07 0.03 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 -- 24.56479 103.13219 103.13225 X 0.00084 0.00000 1.00000 Y 0.02896 0.99958 -0.00002 Z 0.99958 -0.02896 -0.00084 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52593 0.83983 0.83983 Rotational constants (GHZ): 73.46861 17.49930 17.49929 Zero-point vibrational energy 183975.7 (Joules/Mol) 43.97124 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 383.41 909.86 920.23 921.97 1538.34 (Kelvin) 1539.23 1722.07 1731.65 1732.19 1913.78 2411.94 2412.24 3554.38 3640.64 3640.79 4981.79 5149.86 5149.95 Zero-point correction= 0.070073 (Hartree/Particle) Thermal correction to Energy= 0.073911 Thermal correction to Enthalpy= 0.074855 Thermal correction to Gibbs Free Energy= 0.046577 Sum of electronic and zero-point Energies= -83.154618 Sum of electronic and thermal Energies= -83.150780 Sum of electronic and thermal Enthalpies= -83.149835 Sum of electronic and thermal Free Energies= -83.178113 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.380 12.001 59.516 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.603 6.039 3.087 Vibration 1 0.672 1.735 1.619 Q Log10(Q) Ln(Q) Total Bot 0.376685D-21 -21.424022 -49.330633 Total V=0 0.641328D+11 10.807080 24.884221 Vib (Bot) 0.956837D-32 -32.019162 -73.726846 Vib (Bot) 1 0.726520D+00 -0.138752 -0.319489 Vib (V=0) 0.162907D+01 0.211939 0.488008 Vib (V=0) 1 0.138195D+01 0.140492 0.323494 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578625D+04 3.762397 8.663240 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000040048 0.000113660 -0.000001957 2 1 0.000045218 -0.000054590 -0.000101513 3 1 0.000043436 -0.000054861 0.000096493 4 1 -0.000058563 -0.000102873 -0.000000605 5 1 -0.000053455 0.000051280 -0.000086788 6 1 -0.000057832 0.000045180 0.000091407 7 5 -0.000033063 -0.000005582 0.000008482 8 7 0.000074211 0.000007786 -0.000005520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113660 RMS 0.000061790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00271 0.01761 0.01768 0.04248 0.05835 Eigenvalues --- 0.05836 0.08908 0.08909 0.12365 0.14024 Eigenvalues --- 0.14028 0.19822 0.30441 0.50809 0.50814 Eigenvalues --- 0.61187 0.94692 0.94700 Angle between quadratic step and forces= 56.05 degrees. Linear search not attempted -- first point. TrRot= 0.000007 -0.000006 0.000005 0.000001 0.000001 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.34658 0.00004 0.00000 0.00045 0.00046 -2.34612 Y1 -2.21271 0.00011 0.00000 0.00048 0.00047 -2.21224 Z1 -0.02388 0.00000 0.00000 -0.00048 -0.00047 -0.02435 X2 -2.34656 0.00005 0.00000 0.00058 0.00059 -2.34598 Y2 1.08567 -0.00005 0.00000 -0.00057 -0.00058 1.08510 Z2 1.92820 -0.00010 0.00000 -0.00023 -0.00022 1.92798 X3 -2.34657 0.00004 0.00000 0.00063 0.00063 -2.34594 Y3 1.12704 -0.00005 0.00000 0.00014 0.00013 1.12718 Z3 -1.90432 0.00010 0.00000 0.00064 0.00064 -1.90367 X4 2.07263 -0.00006 0.00000 -0.00070 -0.00070 2.07193 Y4 1.79658 -0.00010 0.00000 -0.00011 -0.00012 1.79646 Z4 0.01939 0.00000 0.00000 -0.00053 -0.00052 0.01886 X5 2.07266 -0.00005 0.00000 -0.00051 -0.00050 2.07216 Y5 -0.91507 0.00005 0.00000 0.00055 0.00055 -0.91452 Z5 1.54618 -0.00009 0.00000 0.00013 0.00013 1.54631 X6 2.07265 -0.00006 0.00000 -0.00062 -0.00061 2.07204 Y6 -0.88149 0.00005 0.00000 -0.00040 -0.00041 -0.88189 Z6 -1.56557 0.00009 0.00000 0.00040 0.00040 -1.56517 X7 -1.77029 -0.00003 0.00000 0.00036 0.00037 -1.76992 Y7 0.00000 -0.00001 0.00000 -0.00004 -0.00004 -0.00005 Z7 0.00000 0.00001 0.00000 0.00002 0.00003 0.00003 X8 1.38189 0.00007 0.00000 -0.00024 -0.00024 1.38166 Y8 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 Z8 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.000701 0.001800 YES RMS Displacement 0.000431 0.001200 YES Predicted change in Energy=-1.783463D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-139|Freq|RB3LYP|6-31G(d,p)|B1H6N1|RKF16|03- May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity|| NH3BH3 fre||0,1|H,-1.241757,-1.170915,-0.012639|H,-1.241748,0.574514,1 .020362|H,-1.24175,0.596406,-1.007721|H,1.096789,0.950708,0.010259|H,1 .096802,-0.484234,0.818202|H,1.0968,-0.466463,-0.828462|B,-0.936799,-0 .000001,0.|N,0.731265,-0.000001,0.||Version=EM64W-G09RevD.01|State=1-A |HF=-83.2246907|RMSD=6.812e-009|RMSF=6.179e-005|ZeroPoint=0.0700726|Th ermal=0.0739112|Dipole=2.1895006,0.0000025,-0.0000078|DipoleDeriv=-0.1 965126,0.0137979,0.0001689,-0.0880717,-0.4051078,-0.0032466,-0.0009348 ,-0.0032682,-0.1046039,-0.1964476,-0.0068192,-0.0120964,0.0431883,-0.1 769457,-0.1284831,0.0766888,-0.1284769,-0.3328258,-0.19645,-0.0070839, 0.0119104,0.0448202,-0.1825352,0.1317367,-0.0757469,0.131739,-0.327199 4,0.1660463,-0.0605412,-0.0006462,-0.0372477,0.1719039,-0.0003444,-0.0 004033,-0.0003507,0.2038,0.1660449,0.0308448,-0.0521162,0.0189535,0.19 55419,0.0139821,-0.0320428,0.0139786,0.1801802,0.1660441,0.0296994,0.0 527727,0.0182648,0.1961242,-0.0136316,0.0324421,-0.0136237,0.1795934,0 .7839867,0.0001354,0.0000094,0.000079,0.3996605,-0.0000173,0.0000005,- 0.0000077,0.3996561,-0.6927118,-0.0000333,-0.0000027,0.0000137,-0.1986 419,0.0000042,-0.0000037,0.0000097,-0.1986004|Polar=22.9539137,0.00020 57,24.1098882,-0.0000979,0.0001548,24.1106195|PG=C01 [X(B1H6N1)]|NImag =0||0.05032101,0.04803468,0.20891717,0.00051362,0.00191734,0.03142683, 0.00436082,-0.00225132,-0.00508358,0.05015445,0.00554347,-0.00772907,- 0.01642498,-0.02356881,0.07412932,-0.00047242,-0.00102353,0.00185506,- 0.04182576,0.07589266,0.16618929,0.00436785,-0.00236352,0.00502791,0.0 0436494,-0.00327616,0.00449515,0.05023736,0.00551562,-0.00809657,0.016 22346,-0.00317552,0.00701619,-0.00748023,-0.02442394,0.07746251,0.0005 9036,0.00080909,0.00223020,-0.00455829,0.00791698,-0.01288067,0.041330 13,-0.07778899,0.16291285,-0.00667942,0.00131864,0.00001433,0.00192089 ,0.00106250,0.00043818,0.00192399,0.00106735,-0.00040473,0.08781896,0. 00002948,0.00165452,0.00000845,0.00065934,-0.00000757,0.00008465,0.000 65661,-0.00000890,-0.00007070,0.12830704,0.40254794,0.00000052,0.00000 901,0.00081764,0.00001600,-0.00007823,-0.00062782,-0.00000456,0.000090 59,-0.00062821,0.00137672,0.00369398,0.05924557,0.00191819,-0.00090569 ,0.00069272,0.00191847,-0.00018007,0.00113366,-0.00667825,-0.00067077, 0.00113354,0.00306454,-0.00774712,0.01379884,0.08775728,-0.00033955,-0 .00046749,-0.00018826,-0.00033177,-0.00046036,-0.00035474,-0.00001472, 0.00103455,-0.00036638,0.01581824,-0.01491435,0.03176172,-0.06531451,0 .14832183,0.00057698,-0.00035011,-0.00016192,0.00056382,-0.00018501,-0 .00017202,0.00002398,-0.00036619,0.00143760,0.00052868,-0.00300146,0.0 0253080,0.11043399,-0.15050485,0.31353550,0.00192405,-0.00088958,-0.00 071627,-0.00667734,-0.00064631,-0.00114834,0.00190901,-0.00014993,-0.0 0113263,0.00307310,-0.00746025,-0.01396877,0.00305358,-0.00808327,-0.0 1361913,0.08768399,-0.00033044,-0.00047808,0.00018108,-0.00001371,0.00 101845,0.00035774,-0.00031757,-0.00046994,0.00034649,0.01583189,-0.014 28800,-0.03212410,-0.00837648,0.01061803,0.01774525,-0.06294040,0.1418 5030,-0.00057938,0.00034037,-0.00015244,-0.00002398,0.00035817,0.00145 311,-0.00057436,0.00017611,-0.00015866,-0.00018767,0.00263472,0.001897 92,0.01343949,-0.01701902,-0.02300293,-0.11179269,0.14680457,0.3199606 5,-0.04209483,-0.04138934,-0.00042263,-0.04189896,0.02030445,0.0360179 8,-0.04199778,0.02104198,-0.03561691,-0.00482555,-0.00269604,-0.000031 77,-0.00484850,0.00137742,-0.00232351,-0.00486652,0.00132830,0.0023502 0,0.19716334,-0.03301438,-0.19418042,-0.00171259,0.01618433,-0.0743799 1,-0.06745722,0.01676758,-0.07734851,0.06912820,-0.02321469,0.00196437 ,0.00001594,0.01184853,0.00104967,-0.00054611,0.01140241,0.00102206,0. 00053733,0.00009546,0.39525216,-0.00035034,-0.00170112,-0.03643258,0.0 2871194,-0.06745471,-0.15620160,-0.02837748,0.06911783,-0.15329985,-0. 00026916,0.00001682,0.00072533,-0.02000779,-0.00053624,0.00164852,0.02 026373,0.00052323,0.00167405,0.00001843,0.00003639,0.39526177,-0.01411 767,-0.00155387,-0.00002610,-0.01414326,0.00076093,0.00136156,-0.01412 713,0.00079521,-0.00134147,-0.08629650,-0.11174906,-0.00118697,-0.0861 8530,0.05688816,-0.09618481,-0.08609988,0.05481841,0.09736837,-0.05663 118,-0.00006925,0.00001067,0.35760092,-0.02543888,0.00037995,-0.000004 49,0.01249747,0.00041296,-0.00001933,0.01297170,0.00041066,0.00002532, -0.14019098,-0.37694801,-0.00336891,0.07134610,-0.14518188,0.13720848, 0.06876734,-0.13927283,-0.13383226,-0.00006223,-0.05337942,-0.00000220 ,0.00010948,0.71357859,-0.00027934,-0.00000106,0.00041721,0.02219985,- 0.00002487,0.00038465,-0.02192076,0.00002742,0.00038674,-0.00149636,-0 .00336645,-0.06396122,-0.12062445,0.13720777,-0.29581554,0.12211411,-0 .13383425,-0.30167169,0.00000822,-0.00000193,-0.05337562,-0.00000126,- 0.00000662,0.71363548||-0.00004005,-0.00011366,0.00000196,-0.00004522, 0.00005459,0.00010151,-0.00004344,0.00005486,-0.00009649,0.00005856,0. 00010287,0.00000060,0.00005346,-0.00005128,0.00008679,0.00005783,-0.00 004518,-0.00009141,0.00003306,0.00000558,-0.00000848,-0.00007421,-0.00 000779,0.00000552|||@ NO HUMAN INVESTIGATION CAN BECOME REAL SCIENCE WITHOUT GOING THROUGH MATHEMATICAL PEOPLE. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 15:45:02 2018.