Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1756. 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 09-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tpd17\2nd Year lab\TDGNH3BH3freq.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; ---------- NH3BH3freq ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.0968 0.95076 -0.00125 H -1.09679 -0.47646 -0.82276 H -1.0968 -0.4743 0.824 H 1.24175 -1.17099 0.00154 H 1.24175 0.58416 -1.01487 H 1.24175 0.58683 1.01333 N -0.73127 0. 0. B 0.9368 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 -1.096802 0.950757 -0.001247 2 1 0 -1.096793 -0.476461 -0.822758 3 1 0 -1.096795 -0.474301 0.824004 4 1 0 1.241745 -1.170986 0.001543 5 1 0 1.241752 0.584155 -1.014873 6 1 0 1.241753 0.586827 1.013330 7 7 0 -0.731267 0.000001 0.000000 8 5 0 0.936801 0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646764 0.000000 3 H 1.646763 1.646763 0.000000 4 H 3.157626 2.574995 2.574992 0.000000 5 H 2.575009 2.574997 3.157626 2.028206 0.000000 6 H 2.575005 3.157625 2.575004 2.028206 2.028205 7 N 1.018604 1.018605 1.018605 2.294339 2.294342 8 B 2.244879 2.244872 2.244874 1.210043 1.210041 6 7 8 6 H 0.000000 7 N 2.294343 0.000000 8 B 1.210041 1.668068 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 -0.005423 -0.955527 -1.092636 2 1 0 -0.820689 0.475254 -1.098865 3 1 0 0.826048 0.465898 -1.098857 4 1 0 0.006684 1.176384 1.236616 5 1 0 -1.017393 -0.574281 1.244293 6 1 0 1.010779 -0.585817 1.244306 7 7 0 -0.000014 -0.003197 -0.731260 8 5 0 0.000018 0.004093 0.936792 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4684442 17.4992516 17.4992488 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 40.4349499280 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) = -83.2246904665 A.U. after 11 cycles NFock= 11 Conv=0.65D-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 1.21D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.05D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.76D-07 3.46D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.34D-06. 6 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.11D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 126 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 0.45500 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 2.27029 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44310 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90642 2.90642 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21876 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 0.00022 0.00012 0.13830 -0.27356 -0.01605 2 2S -0.00040 0.00134 0.01201 -0.15432 -0.00905 3 3PX 0.00000 0.00000 0.00010 -0.00077 0.01215 4 3PY -0.00008 0.00013 0.01848 -0.00936 -0.00062 5 3PZ -0.00003 0.00023 0.00520 -0.00649 -0.00038 6 2 H 1S 0.00022 0.00012 0.13830 0.15068 -0.22888 7 2S -0.00040 0.00134 0.01201 0.08500 -0.12912 8 3PX -0.00007 0.00011 0.01594 0.00957 -0.00336 9 3PY 0.00004 -0.00007 -0.00930 0.00620 0.00970 10 3PZ -0.00003 0.00023 0.00532 0.00357 -0.00551 11 3 H 1S 0.00022 0.00012 0.13830 0.12288 0.24493 12 2S -0.00040 0.00134 0.01201 0.06932 0.13817 13 3PX 0.00007 -0.00011 -0.01604 -0.00903 -0.00456 14 3PY 0.00004 -0.00006 -0.00912 0.00739 -0.00886 15 3PZ -0.00003 0.00023 0.00532 0.00290 0.00589 16 4 H 1S 0.00004 -0.00063 0.00783 0.02015 0.00118 17 2S 0.00008 0.00507 0.00792 0.01931 0.00113 18 3PX 0.00000 0.00000 -0.00001 -0.00006 0.00091 19 3PY -0.00001 -0.00030 -0.00134 -0.00045 -0.00003 20 3PZ 0.00002 -0.00009 -0.00083 -0.00059 -0.00003 21 5 H 1S 0.00004 -0.00063 0.00783 -0.00905 -0.01804 22 2S 0.00008 0.00507 0.00792 -0.00867 -0.01729 23 3PX 0.00001 0.00026 0.00117 -0.00058 -0.00014 24 3PY 0.00001 0.00015 0.00066 0.00061 -0.00055 25 3PZ 0.00002 -0.00010 -0.00084 0.00026 0.00053 26 6 H 1S 0.00004 -0.00063 0.00783 -0.01110 0.01686 27 2S 0.00008 0.00507 0.00792 -0.01064 0.01616 28 3PX -0.00001 -0.00026 -0.00116 0.00059 -0.00007 29 3PY 0.00001 0.00015 0.00067 0.00053 0.00062 30 3PZ 0.00002 -0.00010 -0.00084 0.00032 -0.00050 31 7 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 32 2S 0.03475 0.00002 0.42801 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 -0.02617 0.49414 34 2PY 0.00000 0.00000 -0.00028 0.49413 0.02617 35 2PZ -0.00085 -0.00036 -0.06394 -0.00215 -0.00012 36 3S 0.00450 0.00152 0.43480 0.00001 0.00000 37 3PX 0.00000 0.00000 0.00000 -0.01339 0.25275 38 3PY 0.00000 0.00001 -0.00009 0.25275 0.01339 39 3PZ 0.00033 0.00170 -0.02085 -0.00110 -0.00006 40 4XX -0.00828 -0.00020 -0.00880 0.01240 0.00087 41 4YY -0.00828 -0.00020 -0.00880 -0.01254 -0.00088 42 4ZZ -0.00847 -0.00058 -0.00782 0.00015 0.00001 43 4XY 0.00000 0.00000 0.00000 -0.00100 0.01423 44 4XZ 0.00000 0.00000 0.00000 0.00103 -0.01949 45 4YZ 0.00000 0.00000 0.00000 -0.01936 -0.00102 46 8 B 1S -0.00001 0.99298 -0.02704 0.00000 0.00000 47 2S -0.00017 0.05630 0.03784 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 -0.00251 0.04735 49 2PY 0.00000 -0.00001 -0.00018 0.04735 0.00251 50 2PZ -0.00021 -0.00146 -0.04152 -0.00021 -0.00001 51 3S -0.00073 -0.02600 -0.01980 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00010 -0.00181 53 3PY 0.00000 0.00001 0.00004 -0.00181 -0.00010 54 3PZ 0.00024 0.00134 0.00934 0.00001 0.00000 55 4XX 0.00000 -0.00921 -0.00343 -0.00078 -0.00006 56 4YY 0.00000 -0.00921 -0.00343 0.00073 0.00005 57 4ZZ 0.00046 -0.00924 0.01344 0.00005 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00007 -0.00094 59 4XZ 0.00000 0.00000 0.00000 0.00039 -0.00728 60 4YZ 0.00000 0.00000 0.00009 -0.00729 -0.00039 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 -0.06601 -0.04112 0.06589 0.00690 -0.06482 2 2S -0.03295 -0.06123 0.06934 0.00726 -0.84306 3 3PX -0.00003 -0.00002 0.00019 -0.00171 0.00007 4 3PY -0.00609 -0.00289 0.00108 0.00012 0.01192 5 3PZ 0.00822 0.00996 -0.00225 -0.00024 0.00236 6 2 H 1S -0.06601 -0.04112 -0.03892 0.05361 -0.06482 7 2S -0.03296 -0.06124 -0.04096 0.05642 -0.84307 8 3PX -0.00529 -0.00253 -0.00126 0.00026 0.01028 9 3PY 0.00313 0.00153 -0.00087 -0.00133 -0.00600 10 3PZ 0.00818 0.00994 0.00133 -0.00182 0.00244 11 3 H 1S -0.06601 -0.04112 -0.02697 -0.06051 -0.06482 12 2S -0.03296 -0.06124 -0.02838 -0.06368 -0.84307 13 3PX 0.00532 0.00255 0.00117 0.00052 -0.01034 14 3PY 0.00307 0.00150 -0.00114 0.00111 -0.00588 15 3PZ 0.00818 0.00994 0.00092 0.00206 0.00244 16 4 H 1S 0.10019 -0.13724 0.27039 0.02831 0.01760 17 2S 0.07595 -0.14668 0.31638 0.03313 -0.10497 18 3PX -0.00004 0.00003 -0.00060 0.00539 -0.00001 19 3PY -0.00733 0.00598 -0.00557 -0.00061 -0.00165 20 3PZ -0.00292 -0.00068 -0.00490 -0.00051 0.00460 21 5 H 1S 0.10019 -0.13725 -0.11068 -0.24832 0.01760 22 2S 0.07595 -0.14668 -0.12950 -0.29056 -0.10497 23 3PX 0.00636 -0.00520 -0.00443 -0.00334 0.00145 24 3PY 0.00361 -0.00297 0.00319 -0.00442 0.00085 25 3PZ -0.00297 -0.00064 0.00200 0.00454 0.00459 26 6 H 1S 0.10019 -0.13725 -0.15971 0.22001 0.01760 27 2S 0.07595 -0.14668 -0.18687 0.25743 -0.10497 28 3PX -0.00632 0.00517 0.00505 -0.00229 -0.00144 29 3PY 0.00368 -0.00303 0.00214 0.00501 0.00086 30 3PZ -0.00297 -0.00064 0.00290 -0.00403 0.00459 31 7 N 1S -0.01264 -0.05033 0.00000 0.00000 -0.13142 32 2S 0.02581 0.12067 0.00000 0.00000 0.19938 33 2PX 0.00001 0.00001 0.00708 -0.07153 0.00000 34 2PY 0.00170 0.00166 -0.07153 -0.00708 -0.00070 35 2PZ 0.39114 0.38006 0.00031 0.00003 -0.16052 36 3S 0.05279 0.22895 0.00000 0.00000 1.77328 37 3PX 0.00001 0.00001 0.00230 -0.02321 -0.00001 38 3PY 0.00108 0.00112 -0.02321 -0.00230 -0.00131 39 3PZ 0.24651 0.25603 0.00010 0.00001 -0.30133 40 4XX -0.00144 0.00033 -0.00550 -0.00064 -0.04114 41 4YY -0.00144 0.00033 0.00562 0.00065 -0.04114 42 4ZZ 0.00291 -0.01054 -0.00012 -0.00001 -0.02853 43 4XY 0.00000 0.00000 0.00073 -0.00629 0.00000 44 4XZ 0.00000 0.00000 -0.00157 0.01581 0.00000 45 4YZ 0.00002 -0.00005 0.01576 0.00156 0.00006 46 8 B 1S -0.16043 0.09551 0.00000 0.00000 -0.01378 47 2S 0.24181 -0.16417 0.00000 0.00000 0.01916 48 2PX 0.00000 0.00000 -0.03687 0.37253 0.00000 49 2PY -0.00033 -0.00103 0.37253 0.03687 0.00052 50 2PZ -0.07407 -0.23493 -0.00163 -0.00017 0.11811 51 3S 0.15364 -0.13997 -0.00001 0.00000 0.21157 52 3PX 0.00000 0.00000 -0.01549 0.15651 0.00000 53 3PY -0.00006 -0.00022 0.15651 0.01549 0.00098 54 3PZ -0.01271 -0.04996 -0.00068 -0.00007 0.22366 55 4XX -0.00312 -0.01772 -0.02085 -0.00242 -0.00123 56 4YY -0.00312 -0.01772 0.02090 0.00243 -0.00123 57 4ZZ 0.01028 0.03163 -0.00004 0.00000 -0.00569 58 4XY 0.00000 0.00000 0.00280 -0.02405 0.00000 59 4XZ 0.00000 0.00000 -0.00060 0.00604 0.00000 60 4YZ 0.00007 0.00025 0.00583 0.00058 -0.00002 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 -0.01484 0.13797 0.04232 -0.05439 0.00117 2 2S -0.16807 1.56283 0.43321 -0.10327 0.00222 3 3PX -0.00812 -0.00090 -0.00001 -0.00002 -0.00143 4 3PY 0.00054 -0.00462 -0.00203 0.00107 -0.00001 5 3PZ 0.00061 -0.00566 0.00400 0.01847 -0.00040 6 2 H 1S -0.11206 -0.08183 0.04232 0.02821 0.04652 7 2S -1.26941 -0.92697 0.43320 0.05356 0.08833 8 3PX 0.00079 0.00569 -0.00177 0.00017 -0.00111 9 3PY -0.00602 0.00433 0.00105 0.00127 -0.00028 10 3PZ 0.00464 0.00335 0.00399 -0.00959 -0.01580 11 3 H 1S 0.12690 -0.05613 0.04232 0.02619 -0.04769 12 2S 1.43748 -0.63585 0.43320 0.04971 -0.09055 13 3PX 0.00204 -0.00532 0.00178 -0.00020 -0.00109 14 3PY 0.00494 0.00557 0.00103 0.00128 0.00024 15 3PZ -0.00525 0.00229 0.00399 -0.00890 0.01620 16 4 H 1S 0.00078 -0.00726 -0.04528 0.10416 -0.00223 17 2S -0.00291 0.02708 -0.31445 1.89391 -0.04063 18 3PX 0.00214 0.00023 -0.00002 0.00037 0.01724 19 3PY 0.00003 -0.00043 -0.00385 0.00004 -0.00010 20 3PZ 0.00038 -0.00356 0.01323 0.00017 0.00000 21 5 H 1S -0.00667 0.00295 -0.04528 -0.05015 0.09132 22 2S 0.02491 -0.01103 -0.31442 -0.91189 1.66058 23 3PX 0.00076 0.00083 0.00340 0.00750 0.00408 24 3PY -0.00058 -0.00179 0.00199 -0.01312 -0.00723 25 3PZ -0.00327 0.00146 0.01321 -0.00003 0.00018 26 6 H 1S 0.00589 0.00430 -0.04528 -0.05402 -0.08909 27 2S -0.02200 -0.01606 -0.31442 -0.98228 -1.61993 28 3PX 0.00093 -0.00067 -0.00337 -0.00746 0.00448 29 3PY 0.00094 -0.00161 0.00203 -0.01272 0.00773 30 3PZ 0.00289 0.00212 0.01321 -0.00003 -0.00018 31 7 N 1S 0.00000 0.00000 -0.02416 0.00000 0.00000 32 2S 0.00000 0.00000 0.04945 0.00000 0.00000 33 2PX -0.41257 -0.04200 0.00001 -0.00009 -0.00566 34 2PY -0.04200 0.41256 0.00146 0.00566 -0.00009 35 2PZ 0.00019 -0.00180 0.33384 -0.00003 0.00000 36 3S 0.00000 0.00000 0.17941 -0.00003 0.00000 37 3PX -0.99363 -0.10115 0.00002 -0.00305 -0.19374 38 3PY -0.10115 0.99363 0.00351 0.19374 -0.00305 39 3PZ 0.00046 -0.00433 0.80211 -0.00087 0.00002 40 4XX 0.00148 -0.01247 0.00650 0.00180 -0.00006 41 4YY -0.00148 0.01247 0.00650 -0.00207 0.00006 42 4ZZ 0.00000 -0.00001 -0.03138 0.00027 -0.00001 43 4XY 0.01439 0.00171 0.00000 -0.00007 -0.00192 44 4XZ -0.00077 -0.00008 0.00000 0.00056 0.03556 45 4YZ -0.00006 0.00064 -0.00019 -0.03554 0.00056 46 8 B 1S 0.00000 0.00000 0.03311 -0.00001 0.00000 47 2S 0.00000 0.00000 -0.02364 0.00001 0.00000 48 2PX -0.03228 -0.00329 0.00001 0.00477 0.30280 49 2PY -0.00329 0.03228 0.00159 -0.30279 0.00478 50 2PZ 0.00001 -0.00014 0.36095 0.00132 -0.00003 51 3S 0.00000 0.00001 -0.16975 0.00020 -0.00001 52 3PX 0.13973 0.01422 0.00003 0.02985 1.89319 53 3PY 0.01422 -0.13973 0.00597 -1.89317 0.02985 54 3PZ -0.00006 0.00061 1.36274 0.00831 -0.00017 55 4XX 0.00049 -0.00410 -0.01402 -0.01680 0.00055 56 4YY -0.00048 0.00406 -0.01402 0.01691 -0.00055 57 4ZZ 0.00000 0.00005 0.00821 -0.00011 0.00000 58 4XY 0.00477 0.00057 0.00000 0.00064 0.01934 59 4XZ 0.00613 0.00062 0.00000 -0.00023 -0.01432 60 4YZ 0.00063 -0.00617 0.00011 0.01415 -0.00022 16 17 18 19 20 V V V V V Eigenvalues -- 0.24956 0.45500 0.45500 0.47856 0.65294 1 1 H 1S -0.00704 0.11784 0.07856 -0.11972 0.70978 2 2S -0.04264 0.08969 0.05979 0.16126 -0.23746 3 3PX -0.00003 -0.00900 0.01340 0.00009 0.00065 4 3PY -0.00590 -0.00806 -0.00548 0.01524 0.00997 5 3PZ -0.00770 -0.02411 -0.01607 -0.03047 0.00549 6 2 H 1S -0.00704 -0.12694 0.06278 -0.11975 -0.34934 7 2S -0.04263 -0.09665 0.04778 0.16126 0.11688 8 3PX -0.00506 0.01105 0.00363 0.01327 0.02467 9 3PY 0.00293 0.00194 0.01459 -0.00789 0.05186 10 3PZ -0.00774 0.02601 -0.01293 -0.03036 -0.00295 11 3 H 1S -0.00704 0.00912 -0.14132 -0.11975 -0.36039 12 2S -0.04264 0.00692 -0.10759 0.16126 0.12058 13 3PX 0.00510 -0.00744 -0.00885 -0.01336 -0.02365 14 3PY 0.00287 0.01430 -0.00372 -0.00774 0.05170 15 3PZ -0.00774 -0.00193 0.02898 -0.03036 -0.00303 16 4 H 1S 0.00252 -0.20972 -0.13980 -0.08519 -0.12667 17 2S -1.37656 -0.07661 -0.05107 0.07358 0.64829 18 3PX -0.00002 -0.00172 0.00298 0.00006 -0.00025 19 3PY -0.00429 0.03175 0.02114 0.01102 -0.01344 20 3PZ 0.00062 0.00907 0.00605 -0.00755 -0.04424 21 5 H 1S 0.00253 -0.01621 0.25153 -0.08517 0.06430 22 2S -1.37642 -0.00593 0.09187 0.07359 -0.32924 23 3PX 0.00373 -0.00383 0.03292 -0.00960 0.00231 24 3PY 0.00213 0.00177 0.01897 -0.00550 -0.01753 25 3PZ 0.00059 0.00071 -0.01113 -0.00748 0.02257 26 6 H 1S 0.00253 0.22594 -0.11172 -0.08516 0.06233 27 2S -1.37642 0.08252 -0.04082 0.07359 -0.31915 28 3PX -0.00371 -0.02871 0.01613 0.00953 -0.00277 29 3PY 0.00217 0.01851 -0.00585 -0.00561 -0.01755 30 3PZ 0.00059 -0.01000 0.00493 -0.00748 0.02188 31 7 N 1S 0.04561 0.00000 0.00000 0.00821 0.00000 32 2S -0.07648 0.00001 0.00000 -0.15543 -0.00002 33 2PX 0.00000 -0.03088 0.04690 0.00000 -0.00564 34 2PY -0.00040 0.04690 0.03088 -0.00022 -0.38434 35 2PZ -0.09038 -0.00020 -0.00013 -0.05149 0.00163 36 3S -0.59493 -0.00003 -0.00002 0.50759 0.00002 37 3PX -0.00001 0.03592 -0.05456 0.00000 0.01719 38 3PY -0.00238 -0.05456 -0.03592 -0.00040 1.17173 39 3PZ -0.54155 0.00024 0.00016 -0.09147 -0.00503 40 4XX 0.00356 -0.02593 -0.01771 -0.07585 -0.13646 41 4YY 0.00356 0.02608 0.01781 -0.07584 0.13706 42 4ZZ 0.04105 -0.00015 -0.00010 0.10741 -0.00061 43 4XY 0.00000 0.02041 -0.02987 0.00000 0.00038 44 4XZ 0.00000 -0.01233 0.01873 0.00000 0.00118 45 4YZ 0.00019 0.01846 0.01216 0.00093 0.07948 46 8 B 1S -0.19484 0.00000 0.00000 -0.00082 -0.00001 47 2S 0.29662 -0.00001 0.00000 0.21441 -0.00005 48 2PX 0.00000 0.54667 -0.83026 -0.00002 0.00306 49 2PY -0.00007 -0.83025 -0.54666 -0.00493 0.20821 50 2PZ -0.02156 0.00369 0.00245 -1.11195 -0.00091 51 3S 3.13736 0.00003 0.00002 -0.42981 0.00011 52 3PX 0.00000 -0.74842 1.13668 0.00002 -0.01531 53 3PY -0.00010 1.13666 0.74841 0.00572 -1.04333 54 3PZ -0.04466 -0.00504 -0.00334 1.28548 0.00460 55 4XX 0.03482 0.02774 0.01895 0.00084 -0.01907 56 4YY 0.03482 -0.02783 -0.01901 0.00083 0.01806 57 4ZZ 0.03510 0.00008 0.00006 0.02944 0.00100 58 4XY 0.00000 -0.02185 0.03198 0.00000 0.00004 59 4XZ 0.00000 0.00760 -0.01154 0.00000 -0.00196 60 4YZ 0.00000 -0.01126 -0.00741 0.00014 -0.13397 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 -0.00638 0.18913 -0.54924 0.00703 -0.48191 2 2S 0.00214 0.04834 0.26677 -0.02396 1.64267 3 3PX 0.06574 0.00002 0.00044 -0.03402 0.00032 4 3PY -0.00046 0.00351 0.07791 -0.00191 0.14410 5 3PZ -0.00005 0.03251 0.00949 -0.00096 0.06557 6 2 H 1S 0.61787 0.18919 -0.54932 -0.42079 0.23478 7 2S -0.20673 0.04830 0.26703 1.43455 -0.80056 8 3PX 0.02381 0.00290 0.06724 0.10003 -0.07548 9 3PY 0.02358 -0.00156 -0.03928 -0.07746 0.00961 10 3PZ 0.00471 0.03254 0.01001 0.05815 -0.03231 11 3 H 1S -0.61148 0.18921 -0.54931 0.41378 0.24695 12 2S 0.20460 0.04829 0.26700 -1.41061 -0.84205 13 3PX 0.02397 -0.00292 -0.06768 0.09866 0.07850 14 3PY -0.02478 -0.00153 -0.03851 0.07603 0.01097 15 3PZ -0.00466 0.03254 0.01001 -0.05718 -0.03399 16 4 H 1S 0.00113 -0.21645 -0.25798 0.00154 -0.10521 17 2S -0.00583 -0.58784 -0.27877 -0.00048 0.03295 18 3PX -0.01911 -0.00003 -0.00009 0.00324 0.00006 19 3PY 0.00023 -0.00461 -0.01525 -0.00005 0.00212 20 3PZ 0.00040 -0.01374 0.00528 0.00042 -0.02876 21 5 H 1S 0.10911 -0.21647 -0.25799 0.09033 0.05389 22 2S -0.55856 -0.58774 -0.27878 -0.02831 -0.01692 23 3PX -0.01472 0.00396 0.01327 0.00250 -0.00037 24 3PY 0.00295 0.00220 0.00759 -0.00038 0.00305 25 3PZ 0.03815 -0.01378 0.00517 0.02469 0.01472 26 6 H 1S -0.11026 -0.21646 -0.25799 -0.09185 0.05124 27 2S 0.56436 -0.58776 -0.27878 0.02879 -0.01609 28 3PX -0.01470 -0.00393 -0.01319 0.00250 0.00048 29 3PY -0.00247 0.00224 0.00774 0.00026 0.00306 30 3PZ -0.03855 -0.01378 0.00517 -0.02511 0.01400 31 7 N 1S 0.00000 0.02549 -0.04287 0.00000 -0.00001 32 2S 0.00000 -0.15098 0.56195 -0.00001 0.00004 33 2PX -0.38433 -0.00001 -0.00001 -0.85563 -0.01734 34 2PY 0.00564 -0.00304 -0.00005 0.01734 -0.85562 35 2PZ -0.00003 -0.70012 -0.03071 -0.00006 0.00374 36 3S -0.00001 -0.22927 -1.26356 0.00002 -0.00009 37 3PX 1.17172 0.00000 0.00000 1.54158 0.03124 38 3PY -0.01719 0.00418 -0.00282 -0.03124 1.54155 39 3PZ 0.00007 0.97344 -0.61273 0.00011 -0.00680 40 4XX -0.00032 0.01025 -0.02228 -0.00050 0.15389 41 4YY 0.00032 0.01023 -0.02224 0.00052 -0.15487 42 4ZZ 0.00000 -0.09730 0.14369 -0.00002 0.00099 43 4XY -0.15722 0.00000 0.00000 0.17713 0.00056 44 4XZ 0.08086 0.00000 0.00000 -0.12999 -0.00262 45 4YZ -0.00118 -0.00055 0.00085 0.00261 -0.12843 46 8 B 1S 0.00000 -0.10329 -0.05773 0.00000 -0.00001 47 2S -0.00002 -1.00561 -0.75707 0.00001 -0.00007 48 2PX 0.20822 0.00000 0.00000 -0.09662 -0.00196 49 2PY -0.00305 -0.00025 0.00115 0.00196 -0.09662 50 2PZ 0.00001 -0.05293 0.26076 -0.00001 0.00045 51 3S 0.00005 2.33553 2.22002 -0.00002 0.00020 52 3PX -1.04334 0.00003 -0.00001 0.06913 0.00140 53 3PY 0.01531 0.00215 -0.00261 -0.00140 0.06913 54 3PZ -0.00004 0.47158 -0.59537 0.00001 -0.00036 55 4XX -0.00005 -0.03204 -0.09007 -0.00008 0.02469 56 4YY 0.00006 -0.03205 -0.09007 0.00008 -0.02469 57 4ZZ -0.00001 -0.19784 0.13240 0.00000 -0.00001 58 4XY -0.02261 0.00000 0.00000 0.02852 0.00009 59 4XZ -0.13378 0.00000 0.00000 0.00242 0.00005 60 4YZ 0.00196 -0.00082 0.00112 -0.00005 0.00267 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 0.13031 -0.09212 0.00358 -0.11553 -0.02730 2 2S -1.08029 -0.31691 0.01233 0.07464 -0.03612 3 3PX -0.00039 0.00148 0.04120 0.00009 0.18168 4 3PY -0.06835 -0.02118 0.00059 0.01545 0.00955 5 3PZ -0.01302 0.00429 -0.00017 0.02315 -0.03768 6 2 H 1S 0.13030 0.04917 0.07799 -0.11554 0.09126 7 2S -1.08029 0.16912 0.26827 0.07463 0.12074 8 3PX -0.05895 -0.00785 0.02659 0.01325 -0.00936 9 3PY 0.03443 -0.03582 0.00991 -0.00765 0.05571 10 3PZ -0.01347 -0.00208 -0.00359 0.02325 0.12555 11 3 H 1S 0.13030 0.04296 -0.08157 -0.11554 -0.06396 12 2S -1.08028 0.14776 -0.28061 0.07463 -0.08462 13 3PX 0.05934 0.00948 0.02581 -0.01334 0.04680 14 3PY 0.03375 -0.03660 -0.00739 -0.00750 -0.13339 15 3PZ -0.01347 -0.00179 0.00374 0.02325 -0.08758 16 4 H 1S -0.19562 -0.81915 0.03187 0.57106 0.02253 17 2S -0.67232 1.77085 -0.06889 -1.61118 -0.02599 18 3PX 0.00000 -0.00222 -0.04726 0.00032 0.09308 19 3PY 0.00037 -0.06764 0.00290 0.05661 0.01135 20 3PZ 0.00312 -0.01203 0.00047 -0.00315 -0.03104 21 5 H 1S -0.19563 0.38198 -0.72535 0.57104 0.05279 22 2S -0.67229 -0.82580 1.56807 -1.61115 -0.06089 23 3PX -0.00031 -0.04811 0.04109 -0.04919 0.01072 24 3PY -0.00016 0.02079 0.04874 -0.02804 -0.07598 25 3PZ 0.00312 0.00566 -0.01113 -0.00278 -0.07227 26 6 H 1S -0.19563 0.43718 0.69347 0.57105 -0.07532 27 2S -0.67229 -0.94512 -1.49918 -1.61115 0.08686 28 3PX 0.00030 0.05135 0.03666 0.04887 -0.02357 29 3PY -0.00016 0.01636 -0.05063 -0.02860 0.03969 30 3PZ 0.00312 0.00651 0.01066 -0.00278 0.10342 31 7 N 1S 0.01408 0.00000 0.00000 -0.01121 0.00000 32 2S -0.73949 0.00000 0.00000 0.30360 0.00000 33 2PX 0.00001 -0.00477 -0.14353 0.00000 -0.07468 34 2PY 0.00277 0.14353 -0.00477 0.00045 0.02322 35 2PZ 0.63365 -0.00062 0.00002 0.10349 -0.00010 36 3S 1.37344 0.00000 0.00000 -0.90110 0.00000 37 3PX -0.00004 0.01294 0.38939 -0.00001 0.29631 38 3PY -0.00860 -0.38939 0.01294 -0.00165 -0.09212 39 3PZ -1.96998 0.00168 -0.00007 -0.38029 0.00039 40 4XX -0.04597 0.04929 -0.00248 0.03859 0.06224 41 4YY -0.04597 -0.04875 0.00246 0.03859 -0.06141 42 4ZZ -0.11946 -0.00054 0.00002 -0.00982 -0.00082 43 4XY 0.00000 -0.00287 -0.05722 0.00000 -0.24746 44 4XZ 0.00000 -0.00235 -0.07072 0.00000 -0.35361 45 4YZ -0.00037 0.07122 -0.00237 -0.00024 0.11058 46 8 B 1S -0.08731 0.00000 0.00000 0.02238 0.00000 47 2S -1.38961 -0.00003 0.00000 -1.68260 -0.00001 48 2PX 0.00000 -0.01986 -0.59813 -0.00001 0.07153 49 2PY 0.00014 0.59813 -0.01986 -0.00130 -0.02224 50 2PZ 0.03180 -0.00262 0.00010 -0.29451 0.00010 51 3S 4.21717 0.00009 -0.00001 4.48852 0.00002 52 3PX -0.00002 0.04429 1.33378 0.00001 -0.10349 53 3PY -0.00373 -1.33376 0.04429 0.00141 0.03217 54 3PZ -0.85767 0.00583 -0.00022 0.31722 -0.00014 55 4XX -0.06601 0.32975 -0.01658 0.13199 -0.06597 56 4YY -0.06600 -0.33101 0.01663 0.13199 0.06470 57 4ZZ 0.08362 0.00126 -0.00005 -0.17499 0.00127 58 4XY 0.00000 -0.01913 -0.38002 0.00000 0.26309 59 4XZ 0.00000 0.00564 0.16924 -0.00001 0.54491 60 4YZ 0.00076 -0.16590 0.00549 -0.00155 -0.17009 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 0.08962 -0.52001 0.02839 0.18045 0.28367 2 2S 0.11857 -0.26034 0.02290 0.14556 0.02258 3 3PX 0.05513 0.00010 -0.09303 0.01539 -0.00019 4 3PY -0.03506 0.01752 0.02079 0.12870 -0.03306 5 3PZ 0.12367 0.01921 -0.04841 -0.30772 -0.06931 6 2 H 1S -0.02116 -0.52001 0.14209 -0.11483 0.28367 7 2S -0.02800 -0.26032 0.11461 -0.09261 0.02258 8 3PX 0.10058 0.01505 0.05851 -0.10849 -0.02828 9 3PY 0.15532 -0.00872 -0.10394 -0.02065 0.01624 10 3PZ -0.02985 0.01931 -0.24139 0.19552 -0.06953 11 3 H 1S -0.06845 -0.52001 -0.17048 -0.06566 0.28367 12 2S -0.09056 -0.26032 -0.13751 -0.05295 0.02258 13 3PX -0.08759 -0.01515 0.09004 0.08469 0.02846 14 3PY 0.09887 -0.00855 0.09157 -0.05253 0.01591 15 3PZ -0.09478 0.01931 0.28976 0.11196 -0.06952 16 4 H 1S -0.07396 0.21641 0.02288 0.14544 0.27585 17 2S 0.08530 0.41924 0.03770 0.23966 -0.42647 18 3PX 0.02811 0.00006 0.04087 -0.00663 0.00027 19 3PY -0.03915 0.01121 -0.00547 -0.03323 0.04795 20 3PZ 0.10190 0.02638 0.03456 0.21971 0.08080 21 5 H 1S 0.05650 0.21642 -0.13740 -0.05289 0.27585 22 2S -0.06514 0.41925 -0.22639 -0.08716 -0.42647 23 3PX -0.05904 -0.00964 -0.02073 -0.02995 -0.04135 24 3PY 0.04242 -0.00538 -0.02984 0.02706 -0.02321 25 3PZ -0.07789 0.02646 -0.20728 -0.07998 0.08111 26 6 H 1S 0.01747 0.21642 0.11451 -0.09253 0.27585 27 2S -0.02014 0.41925 0.18869 -0.15246 -0.42647 28 3PX 0.05586 0.00957 -0.01012 0.03506 0.04108 29 3PY 0.07695 -0.00548 0.03683 0.01619 -0.02368 30 3PZ -0.02436 0.02646 0.17271 -0.13976 0.08112 31 7 N 1S 0.00000 -0.12499 0.00000 0.00000 0.08454 32 2S 0.00001 -1.67461 0.00000 -0.00004 0.20726 33 2PX -0.02322 -0.00001 -0.13288 0.02013 -0.00001 34 2PY -0.07468 -0.00144 -0.02013 -0.13288 -0.00114 35 2PZ 0.00033 -0.33090 0.00009 0.00057 -0.26100 36 3S -0.00001 4.73067 0.00000 0.00012 -1.56660 37 3PX 0.09211 0.00002 0.65459 -0.09917 0.00000 38 3PY 0.29631 0.00389 0.09917 0.65459 0.00009 39 3PZ -0.00129 0.89683 -0.00045 -0.00283 0.02173 40 4XX -0.21297 -0.25748 0.03582 0.21188 -0.07751 41 4YY 0.21028 -0.25747 -0.03533 -0.20873 -0.07749 42 4ZZ 0.00269 -0.27564 -0.00050 -0.00318 0.48625 43 4XY -0.07236 0.00000 0.24650 -0.04161 0.00000 44 4XZ -0.10994 0.00000 0.41787 -0.06329 0.00001 45 4YZ -0.35575 -0.00010 0.06364 0.42000 0.00284 46 8 B 1S 0.00000 0.08794 0.00000 0.00000 0.00348 47 2S 0.00001 0.46560 0.00000 0.00002 -0.76178 48 2PX 0.02224 0.00001 -0.01245 0.00189 0.00000 49 2PY 0.07153 0.00174 -0.00189 -0.01245 0.00034 50 2PZ -0.00031 0.39791 0.00001 0.00007 0.07813 51 3S -0.00002 -2.99149 0.00000 -0.00010 1.62304 52 3PX -0.03217 0.00001 -0.57912 0.08774 -0.00001 53 3PY -0.10349 0.00343 -0.08773 -0.57911 -0.00254 54 3PZ 0.00046 0.78121 0.00040 0.00255 -0.58238 55 4XX 0.22578 -0.02019 0.04319 0.25547 -0.34325 56 4YY -0.22164 -0.02018 -0.04263 -0.25191 -0.34322 57 4ZZ -0.00415 -0.02553 -0.00056 -0.00357 0.87993 58 4XY 0.07695 0.00000 0.29706 -0.05016 0.00000 59 4XZ 0.16942 0.00000 0.46935 -0.07109 0.00003 60 4YZ 0.54718 -0.00004 0.07152 0.47193 0.00617 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 0.05753 -0.00822 0.00000 0.00000 -0.03358 2 2S -0.02594 0.00371 0.00000 0.00000 0.00304 3 3PX 0.00396 0.02848 0.58643 -0.00132 -0.22223 4 3PY -0.01934 0.00260 -0.00333 0.00001 0.02001 5 3PZ 0.08239 -0.01177 0.00000 0.00000 -0.00143 6 2 H 1S -0.02165 0.05392 0.00000 0.00000 0.63221 7 2S 0.00976 -0.02432 0.00000 0.00000 -0.05735 8 3PX 0.01987 -0.01052 -0.29610 0.00067 -0.35626 9 3PY 0.01916 0.01890 -0.50619 0.00114 0.09025 10 3PZ -0.03105 0.07708 0.00222 0.00000 0.02495 11 3 H 1S -0.03588 -0.04571 0.00000 0.00000 -0.59864 12 2S 0.01618 0.02061 0.00000 0.00000 0.05430 13 3PX -0.02187 -0.00480 -0.29033 0.00066 -0.34998 14 3PY 0.01335 -0.02346 0.50952 -0.00115 -0.06109 15 3PZ -0.05140 -0.06530 -0.00222 0.00000 -0.02371 16 4 H 1S 0.73446 -0.10493 0.00000 0.00000 -0.00138 17 2S -0.16428 0.02347 0.00000 0.00000 -0.00571 18 3PX 0.03061 0.20596 0.00130 0.57815 -0.05538 19 3PY 0.20312 -0.03022 -0.00001 -0.00329 0.00144 20 3PZ -0.05266 0.00752 0.00000 0.00000 0.00435 21 5 H 1S -0.45811 -0.58360 0.00000 0.00000 -0.02460 22 2S 0.10247 0.13054 0.00000 0.00000 -0.10188 23 3PX 0.02921 0.20416 -0.00064 -0.28623 -0.03195 24 3PY 0.20529 -0.03147 0.00113 0.50233 0.01662 25 3PZ 0.03139 0.04127 -0.00001 -0.00219 0.07767 26 6 H 1S -0.27636 0.68853 0.00000 0.00000 0.02598 27 2S 0.06181 -0.15401 0.00000 0.00000 0.10759 28 3PX 0.03147 0.20385 -0.00066 -0.29192 -0.03080 29 3PY 0.20554 -0.02960 -0.00112 -0.49905 -0.01180 30 3PZ 0.01858 -0.04841 0.00001 0.00219 -0.08205 31 7 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX -0.00260 -0.01751 0.00000 0.00000 -0.24214 34 2PY -0.01751 0.00260 0.00000 0.00000 0.01282 35 2PZ 0.00008 -0.00001 0.00000 0.00000 -0.00005 36 3S 0.00000 0.00000 0.00000 0.00000 0.00000 37 3PX 0.01850 0.12441 0.00000 0.00000 0.86267 38 3PY 0.12441 -0.01850 0.00000 0.00000 -0.04567 39 3PZ -0.00054 0.00008 0.00000 0.00000 0.00018 40 4XX 0.02459 -0.00323 0.00000 0.00000 -0.01919 41 4YY -0.02469 0.00324 0.00000 0.00000 0.01933 42 4ZZ 0.00010 -0.00001 0.00000 0.00000 -0.00014 43 4XY 0.00372 0.02833 0.00000 0.00000 0.61572 44 4XZ -0.00201 -0.01355 0.00000 0.00000 -0.38462 45 4YZ -0.01330 0.00198 0.00000 0.00000 0.02011 46 8 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX -0.01899 -0.12770 0.00000 0.00000 -0.03437 49 2PY -0.12769 0.01899 0.00000 0.00000 0.00182 50 2PZ 0.00056 -0.00008 0.00000 0.00000 -0.00001 51 3S 0.00000 0.00000 0.00000 0.00000 0.00000 52 3PX -0.05810 -0.39079 0.00000 0.00000 -0.28411 53 3PY -0.39079 0.05810 0.00000 0.00000 0.01504 54 3PZ 0.00171 -0.00025 0.00000 0.00000 -0.00006 55 4XX 0.63567 -0.08346 0.00000 0.00000 -0.00263 56 4YY -0.63870 0.08390 0.00000 0.00000 0.00258 57 4ZZ 0.00303 -0.00044 0.00000 0.00000 0.00006 58 4XY 0.09609 0.73224 0.00000 0.00000 0.08570 59 4XZ -0.06016 -0.40492 0.00000 0.00000 0.15668 60 4YZ -0.39849 0.05929 0.00000 0.00000 -0.00833 41 42 43 44 45 V V V V V Eigenvalues -- 2.18092 2.27028 2.27029 2.29435 2.44309 1 1 H 1S 0.71063 -0.06596 0.00210 -0.07907 0.04138 2 2S -0.06446 0.24524 -0.00780 -0.14066 0.22997 3 3PX -0.01276 -0.00977 -0.27045 0.00018 0.04494 4 3PY -0.39662 -0.20388 0.00802 0.03247 -0.01271 5 3PZ 0.03021 0.54235 -0.01726 0.28303 0.31667 6 2 H 1S -0.32624 0.03116 -0.05817 -0.07908 -0.02484 7 2S 0.02960 -0.11588 0.21630 -0.14064 -0.13795 8 3PX 0.05737 -0.03632 -0.22156 0.02697 -0.15199 9 3PY -0.26278 -0.25624 -0.01636 -0.01453 -0.27710 10 3PZ -0.01193 -0.25468 0.47760 0.28327 -0.18875 11 3 H 1S -0.38439 0.03479 0.05607 -0.07908 -0.01656 12 2S 0.03487 -0.12939 -0.20849 -0.14065 -0.09199 13 3PX -0.09376 0.01927 -0.22303 -0.02714 0.17352 14 3PY -0.26907 -0.25492 0.03515 -0.01422 -0.31627 15 3PZ -0.01423 -0.28452 -0.46046 0.28326 -0.12529 16 4 H 1S 0.02920 0.09123 -0.00290 0.06980 -0.09014 17 2S 0.12094 -0.29370 0.00935 -0.32744 0.32414 18 3PX -0.00275 -0.00441 -0.11934 0.00020 -0.05242 19 3PY -0.02377 -0.10674 0.00407 0.03483 0.02832 20 3PZ -0.09219 0.52526 -0.01671 0.16080 -0.44222 21 5 H 1S -0.01580 -0.04812 -0.07756 0.06980 0.03607 22 2S -0.06542 0.15492 0.24968 -0.32745 -0.12967 23 3PX 0.01211 0.00024 -0.11173 -0.02965 -0.19796 24 3PY -0.04658 -0.11786 0.00686 -0.01619 0.37232 25 3PZ 0.05012 -0.27633 -0.44616 0.16105 0.17509 26 6 H 1S -0.01341 -0.04310 0.08046 0.06980 0.05410 27 2S -0.05552 0.13874 -0.25901 -0.32746 -0.19448 28 3PX -0.01561 -0.00868 -0.11149 0.02945 0.17047 29 3PY -0.04777 -0.11796 0.00191 -0.01652 0.32806 30 3PZ 0.04257 -0.24742 0.46281 0.16107 0.26365 31 7 N 1S 0.00000 0.00000 0.00000 0.06445 0.00000 32 2S 0.00000 0.00001 0.00000 0.27966 -0.00001 33 2PX -0.01282 -0.00180 -0.04802 0.00000 -0.00515 34 2PY -0.24214 -0.04802 0.00180 0.00040 0.04700 35 2PZ 0.00106 0.00021 -0.00001 0.09330 -0.00021 36 3S 0.00000 -0.00006 0.00002 -1.53094 0.00007 37 3PX 0.04567 0.01202 0.32054 -0.00003 -0.06291 38 3PY 0.86266 0.32054 -0.01202 -0.00698 0.57367 39 3PZ -0.00375 -0.00146 0.00007 -1.59796 -0.00249 40 4XX 0.53467 -0.08490 0.00174 0.43256 -0.11742 41 4YY -0.53756 0.08751 -0.00184 0.43252 0.11999 42 4ZZ 0.00289 -0.00260 0.00010 -0.74624 -0.00261 43 4XY 0.02205 -0.00194 -0.09657 0.00000 0.01706 44 4XZ -0.02033 0.01277 0.34071 -0.00002 -0.03725 45 4YZ -0.37922 0.33983 -0.01275 -0.00596 0.33842 46 8 B 1S 0.00000 0.00000 0.00000 -0.09086 0.00000 47 2S -0.00001 0.00000 0.00000 0.25097 0.00004 48 2PX -0.00182 -0.00330 -0.08807 -0.00001 0.01535 49 2PY -0.03437 -0.08807 0.00330 -0.00282 -0.14001 50 2PZ 0.00016 0.00036 0.00000 -0.64699 0.00062 51 3S -0.00001 0.00009 -0.00003 2.00733 -0.00006 52 3PX -0.01504 0.01117 0.29780 -0.00001 0.04840 53 3PY -0.28411 0.29780 -0.01117 -0.00351 -0.44134 54 3PZ 0.00125 -0.00134 0.00006 -0.80086 0.00200 55 4XX 0.07363 -0.00087 0.00002 -0.42739 -0.13934 56 4YY -0.07243 -0.00033 0.00003 -0.42737 0.14267 57 4ZZ -0.00120 0.00120 -0.00005 0.67586 -0.00334 58 4XY 0.00309 -0.00005 -0.00166 0.00000 0.02021 59 4XZ 0.00830 -0.00578 -0.15425 0.00002 -0.04943 60 4YZ 0.15742 -0.15426 0.00578 0.00558 0.44919 46 47 48 49 50 V V V V V Eigenvalues -- 2.44310 2.44799 2.69152 2.69152 2.72447 1 1 H 1S 0.00478 0.05078 -0.00021 0.00150 0.00276 2 2S 0.02654 -0.04806 0.03407 -0.24556 0.18840 3 3PX -0.38996 -0.00011 0.22205 0.03009 0.00153 4 3PY 0.00078 -0.02208 0.01607 -0.12509 0.26929 5 3PZ 0.03655 0.01143 0.01921 -0.13843 -0.58706 6 2 H 1S 0.03346 0.05077 0.00141 -0.00057 0.00276 7 2S 0.18587 -0.04813 -0.22970 0.09328 0.18840 8 3PX -0.12778 -0.01912 -0.05781 0.14559 0.23465 9 3PY -0.19518 0.01118 0.13091 0.15560 -0.13982 10 3PZ 0.25678 0.01119 -0.13056 0.05210 -0.58528 11 3 H 1S -0.03823 0.05077 -0.00120 -0.00093 0.00276 12 2S -0.21242 -0.04811 0.19562 0.15229 0.18840 13 3PX -0.08835 0.01925 -0.01789 -0.15452 -0.23622 14 3PY 0.12793 0.01094 -0.16814 0.11584 -0.13714 15 3PZ -0.29303 0.01121 0.11145 0.08568 -0.58528 16 4 H 1S -0.01041 -0.06259 0.01054 -0.07597 0.02202 17 2S 0.03742 0.03337 -0.05220 0.37623 -0.03575 18 3PX 0.45558 -0.00111 0.70631 0.09670 0.00021 19 3PY 0.00063 -0.19068 0.02726 -0.22596 0.03706 20 3PZ -0.05102 0.57041 -0.04569 0.32933 0.07832 21 5 H 1S 0.08328 -0.06257 0.06052 0.04711 0.02202 22 2S -0.29944 0.03330 -0.29972 -0.23332 -0.03574 23 3PX 0.11425 0.16782 0.05978 -0.40074 -0.03189 24 3PY -0.14287 0.09819 -0.47111 0.41823 -0.01784 25 3PZ 0.40894 0.56923 -0.25951 -0.20545 0.07856 26 6 H 1S -0.07287 -0.06256 -0.07106 0.02885 0.02202 27 2S 0.26202 0.03328 0.35193 -0.14290 -0.03574 28 3PX 0.15887 -0.16671 -0.04773 0.40789 0.03169 29 3PY 0.22215 0.10008 0.34000 0.52609 -0.01820 30 3PZ -0.35824 0.56927 0.30564 -0.12703 0.07856 31 7 N 1S 0.00000 0.01394 0.00000 0.00000 0.02850 32 2S 0.00000 0.05336 0.00000 0.00000 -0.05449 33 2PX 0.04700 0.00000 -0.11806 -0.01707 0.00000 34 2PY 0.00515 0.00016 0.01707 -0.11806 -0.00006 35 2PZ -0.00002 0.03548 -0.00007 0.00051 -0.01479 36 3S -0.00001 -0.35611 0.00000 -0.00001 -0.37279 37 3PX 0.57368 -0.00003 -0.21696 -0.03136 0.00001 38 3PY 0.06291 -0.00022 0.03136 -0.21697 0.00301 39 3PZ -0.00029 -0.07234 -0.00013 0.00096 0.69103 40 4XX -0.01490 -0.05696 -0.01654 0.13005 0.38591 41 4YY 0.01519 -0.05692 0.01659 -0.13039 0.38589 42 4ZZ -0.00029 0.26544 -0.00005 0.00035 -0.61807 43 4XY -0.13410 0.00001 0.14995 0.01907 0.00000 44 4XZ 0.33961 -0.00001 -0.04820 -0.00696 -0.00002 45 4YZ 0.03711 0.00168 0.00679 -0.04689 -0.00506 46 8 B 1S 0.00000 -0.00129 0.00000 0.00000 0.01070 47 2S 0.00000 -0.23590 0.00000 0.00000 -0.23147 48 2PX -0.14001 0.00001 -0.09891 -0.01430 0.00000 49 2PY -0.01535 -0.00030 0.01430 -0.09891 0.00002 50 2PZ 0.00007 -0.06358 -0.00006 0.00043 0.00380 51 3S 0.00001 0.31276 0.00000 -0.00001 -0.18532 52 3PX -0.44135 0.00001 -0.37099 -0.05363 0.00000 53 3PY -0.04840 -0.00193 0.05363 -0.37099 0.00032 54 3PZ 0.00021 -0.42407 -0.00023 0.00163 0.07139 55 4XX -0.01767 0.20802 0.04892 -0.38478 0.07660 56 4YY 0.01806 0.20805 -0.04846 0.38150 0.07659 57 4ZZ -0.00040 -0.38873 -0.00046 0.00329 0.21747 58 4XY -0.15888 0.00001 -0.44620 -0.05679 0.00000 59 4XZ 0.45061 -0.00003 -0.43080 -0.06230 0.00000 60 4YZ 0.04925 -0.00294 0.06281 -0.43467 0.00071 51 52 53 54 55 V V V V V Eigenvalues -- 2.90642 2.90642 3.04019 3.16338 3.21876 1 1 H 1S 0.01413 -0.00371 -0.11133 -0.38379 -0.46957 2 2S -0.10019 0.02628 -0.11778 -0.47546 -0.31397 3 3PX 0.18816 0.71862 -0.00120 -0.00358 0.00320 4 3PY -0.05529 0.01014 -0.21189 -0.63097 -0.56173 5 3PZ 0.42243 -0.11080 -0.06943 -0.23956 -0.13716 6 2 H 1S -0.00386 0.01409 -0.11133 -0.38379 0.21427 7 2S 0.02733 -0.09990 -0.11778 -0.47547 0.14326 8 3PX 0.37498 0.05074 -0.18263 -0.54375 0.27801 9 3PY 0.61025 0.19929 0.10652 0.31700 -0.03153 10 3PZ -0.11786 0.42013 -0.07082 -0.24369 0.06383 11 3 H 1S -0.01028 -0.01039 -0.11133 -0.38379 0.25530 12 2S 0.07285 0.07362 -0.11778 -0.47547 0.17070 13 3PX -0.29685 0.22287 0.18383 0.54732 -0.31778 14 3PY 0.43727 -0.47572 0.10444 0.31080 -0.05814 15 3PZ -0.30890 -0.30819 -0.07082 -0.24368 0.07616 16 4 H 1S 0.02771 -0.00727 -0.21701 0.07918 -0.52684 17 2S -0.00024 0.00006 -0.37766 0.11751 -0.44668 18 3PX -0.02065 -0.07651 0.00375 -0.00129 0.00896 19 3PY -0.09594 0.02563 0.65910 -0.22677 0.94199 20 3PZ -0.18590 0.04876 0.19815 -0.03930 0.17821 21 5 H 1S -0.02015 -0.02036 -0.21701 0.07918 0.28645 22 2S 0.00018 0.00018 -0.37765 0.11751 0.24286 23 3PX -0.03229 -0.08840 -0.57190 0.19687 0.41494 24 3PY -0.08264 0.01437 -0.32498 0.11200 0.30505 25 3PZ 0.13584 0.13686 0.20246 -0.04078 -0.10048 26 6 H 1S -0.00756 0.02763 -0.21701 0.07918 0.24041 27 2S 0.00007 -0.00024 -0.37765 0.11751 0.20383 28 3PX -0.01616 -0.09255 0.56816 -0.19559 -0.33862 29 3PY -0.07887 0.02909 -0.33147 0.11423 0.27139 30 3PZ 0.05118 -0.18592 0.20247 -0.04079 -0.08439 31 7 N 1S 0.00000 0.00000 -0.08176 -0.18226 0.00000 32 2S 0.00000 0.00000 0.29028 0.76773 0.00000 33 2PX 0.02066 0.07698 0.00000 -0.00001 -0.02267 34 2PY 0.07698 -0.02066 -0.00023 -0.00162 -0.40372 35 2PZ -0.00034 0.00009 -0.05329 -0.37248 0.00176 36 3S 0.00001 0.00000 0.68362 1.61392 0.00001 37 3PX -0.08484 -0.31610 0.00000 -0.00001 -0.02969 38 3PY -0.31610 0.08483 -0.00006 -0.00283 -0.52882 39 3PZ 0.00138 -0.00036 -0.01291 -0.65049 0.00230 40 4XX 0.61719 -0.15439 -0.13535 -0.01360 -0.29107 41 4YY -0.61296 0.15328 -0.13535 -0.01362 0.29440 42 4ZZ -0.00423 0.00111 -0.10740 -0.90115 -0.00334 43 4XY 0.17896 0.71508 0.00000 0.00000 -0.01301 44 4XZ 0.14876 0.55412 0.00000 -0.00002 0.02484 45 4YZ 0.56032 -0.15034 0.00014 -0.00448 0.43982 46 8 B 1S 0.00000 0.00000 -0.10254 0.02803 0.00000 47 2S 0.00000 0.00000 0.85798 -0.44517 -0.00002 48 2PX -0.04017 -0.14966 0.00001 0.00000 0.04583 49 2PY -0.14965 0.04017 0.00147 -0.00110 0.81598 50 2PZ 0.00066 -0.00017 0.33351 -0.24985 -0.00358 51 3S 0.00000 0.00000 0.57835 0.08862 -0.00001 52 3PX 0.03067 0.11428 0.00000 0.00000 0.01796 53 3PY 0.11428 -0.03067 0.00066 -0.00101 0.31981 54 3PZ -0.00050 0.00013 0.14952 -0.22996 -0.00140 55 4XX 0.08036 -0.02010 0.21133 -0.09548 -0.67829 56 4YY -0.07924 0.01980 0.21133 -0.09548 0.68138 57 4ZZ -0.00111 0.00029 -0.61253 0.48158 -0.00309 58 4XY 0.02339 0.09342 0.00000 0.00000 -0.03048 59 4XZ 0.03911 0.14573 -0.00002 0.00001 0.02319 60 4YZ 0.14653 -0.03932 -0.00416 0.00291 0.40695 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 0.02369 -0.04271 0.95047 0.07983 0.41597 2 2S 0.01584 -0.02685 0.59736 -0.11598 -0.23888 3 3PX 0.12685 -0.03192 0.00409 0.00050 0.00298 4 3PY 0.02762 -0.04346 0.97112 0.08816 0.52488 5 3PZ 0.00692 -0.01761 0.39196 -0.05124 0.16433 6 2 H 1S -0.41851 0.84448 -0.43824 0.07984 0.41596 7 2S -0.27983 0.53075 -0.27543 -0.11597 -0.23888 8 3PX -0.40247 0.73609 -0.40003 0.07630 0.45244 9 3PY 0.30185 -0.44595 0.20059 -0.04485 -0.26393 10 3PZ -0.12574 0.35395 -0.18354 -0.05066 0.16777 11 3 H 1S 0.39482 -0.80177 -0.51222 0.07984 0.41596 12 2S 0.26399 -0.50390 -0.32193 -0.11597 -0.23888 13 3PX -0.37580 0.70204 0.46714 -0.07680 -0.45542 14 3PY -0.29289 0.41821 0.23449 -0.04398 -0.25877 15 3PZ 0.11867 -0.33605 -0.21455 -0.05066 0.16776 16 4 H 1S 0.02658 0.01360 -0.30267 0.27306 0.01564 17 2S 0.02254 0.01134 -0.25221 -0.29964 0.28275 18 3PX 0.07109 0.10058 0.00736 -0.00142 0.00008 19 3PY -0.04794 -0.02298 0.49852 -0.25004 0.01348 20 3PZ -0.00899 -0.00944 0.21005 -0.06037 0.00762 21 5 H 1S 0.44297 0.25532 0.16312 0.27306 0.01564 22 2S 0.37557 0.21276 0.13592 -0.29964 0.28275 23 3PX 0.70681 0.39160 0.19096 0.21702 -0.01168 24 3PY 0.35741 0.15988 0.20608 0.12338 -0.00662 25 3PZ -0.15489 -0.17973 -0.11528 -0.06201 0.00771 26 6 H 1S -0.46955 -0.26893 0.13956 0.27306 0.01564 27 2S -0.39810 -0.22409 0.11628 -0.29964 0.28275 28 3PX 0.74054 0.40510 -0.15287 -0.21560 0.01161 29 3PY -0.39475 -0.18234 0.19266 0.12585 -0.00676 30 3PZ 0.16422 0.18935 -0.09869 -0.06201 0.00771 31 7 N 1S 0.00000 0.00000 0.00000 -0.09118 -0.46568 32 2S 0.00000 0.00000 0.00000 0.06492 0.63568 33 2PX -0.40373 0.71213 0.03606 0.00000 0.00000 34 2PY 0.02267 -0.03606 0.71213 0.00032 0.00094 35 2PZ -0.00009 0.00014 -0.00311 0.07310 0.21458 36 3S 0.00000 0.00000 -0.00002 0.56364 3.47878 37 3PX -0.52883 0.94959 0.04808 0.00000 0.00001 38 3PY 0.02969 -0.04808 0.94959 0.00065 0.00272 39 3PZ -0.00012 0.00019 -0.00415 0.14944 0.62128 40 4XX 0.01139 -0.02718 0.80925 -0.36790 -1.89599 41 4YY -0.01156 0.02743 -0.81455 -0.36789 -1.89599 42 4ZZ 0.00017 -0.00024 0.00532 -0.08617 -1.41089 43 4XY -0.33418 0.93136 0.03119 0.00000 0.00000 44 4XZ 0.44277 -0.70842 -0.03582 0.00001 0.00001 45 4YZ -0.02471 0.03551 -0.70025 0.00143 0.00244 46 8 B 1S 0.00000 0.00000 0.00000 -0.47230 0.09990 47 2S 0.00000 0.00000 0.00001 3.87386 -0.62758 48 2PX 0.81599 0.41720 0.02113 0.00000 0.00000 49 2PY -0.04582 -0.02113 0.41719 -0.00001 0.00052 50 2PZ 0.00019 0.00008 -0.00183 -0.00315 0.11814 51 3S 0.00000 0.00000 0.00002 1.11234 -1.68988 52 3PX 0.31981 0.10095 0.00511 0.00000 0.00001 53 3PY -0.01796 -0.00511 0.10094 0.00019 0.00193 54 3PZ 0.00007 0.00002 -0.00045 0.04376 0.44227 55 4XX 0.02650 0.01476 -0.43970 -2.28451 0.39153 56 4YY -0.02667 -0.01482 0.44110 -2.28450 0.39154 57 4ZZ 0.00016 0.00007 -0.00142 -2.04106 0.46040 58 4XY -0.78141 -0.50689 -0.01699 0.00000 0.00000 59 4XZ 0.41381 0.19040 0.00961 0.00001 0.00000 60 4YZ -0.02290 -0.00945 0.18594 0.00123 0.00035 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.20931 2 2S 0.10667 0.06748 3 3PX 0.00006 0.00002 0.00030 4 3PY 0.01144 0.00425 0.00000 0.00095 5 3PZ 0.00280 0.00006 0.00000 0.00015 0.00048 6 2 H 1S -0.02913 -0.03427 -0.00596 0.00355 -0.00210 7 2S -0.03427 -0.01879 -0.00347 -0.00031 -0.00248 8 3PX 0.00002 -0.00202 -0.00009 0.00049 -0.00009 9 3PY -0.00694 -0.00284 0.00023 -0.00052 -0.00010 10 3PZ -0.00205 -0.00247 -0.00013 -0.00002 0.00034 11 3 H 1S -0.02913 -0.03427 0.00600 0.00348 -0.00210 12 2S -0.03427 -0.01879 0.00347 -0.00035 -0.00248 13 3PX -0.00010 0.00199 -0.00010 -0.00050 0.00009 14 3PY -0.00694 -0.00287 -0.00023 -0.00051 -0.00010 15 3PZ -0.00205 -0.00247 0.00013 -0.00002 0.00034 16 4 H 1S 0.02518 0.04206 0.00000 0.00008 -0.00250 17 2S 0.03577 0.05154 0.00000 0.00055 -0.00328 18 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 19 3PY -0.00039 -0.00093 0.00000 0.00000 0.00002 20 3PZ -0.00012 -0.00025 0.00000 0.00001 -0.00004 21 5 H 1S -0.01226 -0.00544 0.00038 -0.00025 -0.00026 22 2S -0.01155 -0.00603 0.00054 0.00005 -0.00074 23 3PX -0.00040 -0.00024 0.00001 0.00000 0.00004 24 3PY -0.00001 0.00034 0.00000 -0.00001 -0.00001 25 3PZ 0.00038 0.00051 0.00000 0.00001 -0.00009 26 6 H 1S -0.01226 -0.00544 -0.00039 -0.00024 -0.00026 27 2S -0.01155 -0.00603 -0.00054 0.00006 -0.00074 28 3PX 0.00040 0.00024 0.00001 0.00000 -0.00004 29 3PY -0.00001 0.00034 0.00000 -0.00001 -0.00001 30 3PZ 0.00038 0.00051 0.00000 0.00001 -0.00009 31 7 N 1S -0.05040 0.00128 -0.00004 -0.00728 -0.00340 32 2S 0.10508 -0.00622 0.00008 0.01481 0.00728 33 2PX -0.00160 -0.00093 0.01229 -0.00012 -0.00003 34 2PY -0.28115 -0.16333 -0.00012 -0.00948 -0.00605 35 2PZ -0.09935 -0.07315 -0.00005 -0.00928 0.01337 36 3S 0.09447 -0.02107 0.00008 0.01411 0.00995 37 3PX -0.00081 -0.00046 0.00624 -0.00006 -0.00002 38 3PY -0.14206 -0.08171 -0.00006 -0.00482 -0.00315 39 3PZ -0.05875 -0.04774 -0.00003 -0.00523 0.00895 40 4XX -0.00982 -0.00477 0.00000 -0.00055 -0.00024 41 4YY 0.00537 0.00452 0.00000 -0.00006 0.00003 42 4ZZ -0.00178 0.00085 0.00000 -0.00027 -0.00024 43 4XY 0.00010 0.00006 0.00037 0.00000 0.00000 44 4XZ 0.00007 0.00005 -0.00053 0.00001 0.00000 45 4YZ 0.01273 0.00821 0.00001 0.00040 0.00018 46 8 B 1S 0.00608 0.00089 0.00000 0.00066 -0.00057 47 2S -0.00794 0.00523 0.00000 -0.00058 0.00112 48 2PX 0.00013 0.00021 -0.00013 0.00000 -0.00001 49 2PY 0.02369 0.03768 0.00000 -0.00007 -0.00234 50 2PZ 0.01751 0.03249 0.00000 0.00073 -0.00632 51 3S -0.01426 0.00647 -0.00001 -0.00180 -0.00048 52 3PX 0.00012 0.00013 -0.00059 0.00001 0.00000 53 3PY 0.02187 0.02252 0.00001 0.00038 -0.00069 54 3PZ 0.00828 0.00709 0.00000 0.00079 -0.00110 55 4XX -0.00143 -0.00042 0.00000 -0.00002 -0.00034 56 4YY 0.00331 0.00498 0.00000 0.00004 -0.00055 57 4ZZ -0.00028 -0.00428 0.00000 0.00018 0.00093 58 4XY 0.00003 0.00004 0.00006 0.00000 0.00000 59 4XZ 0.00003 0.00002 -0.00020 0.00000 0.00000 60 4YZ 0.00477 0.00304 0.00000 0.00015 0.00008 6 7 8 9 10 6 2 H 1S 0.20931 7 2S 0.10667 0.06748 8 3PX 0.00986 0.00367 0.00079 9 3PY -0.00576 -0.00215 -0.00028 0.00047 10 3PZ 0.00287 0.00009 0.00013 -0.00008 0.00048 11 3 H 1S -0.02913 -0.03427 0.00606 0.00337 -0.00210 12 2S -0.03427 -0.01879 0.00148 0.00314 -0.00250 13 3PX -0.00602 -0.00144 -0.00073 0.00014 -0.00005 14 3PY 0.00344 0.00316 -0.00013 0.00011 0.00013 15 3PZ -0.00210 -0.00250 0.00005 0.00013 0.00034 16 4 H 1S -0.01226 -0.00544 -0.00040 -0.00021 -0.00026 17 2S -0.01155 -0.00603 -0.00022 -0.00050 -0.00074 18 3PX 0.00019 0.00041 0.00000 0.00000 -0.00003 19 3PY 0.00035 0.00004 0.00001 0.00000 -0.00003 20 3PZ 0.00038 0.00051 0.00001 0.00000 -0.00009 21 5 H 1S -0.01226 -0.00544 -0.00001 0.00045 -0.00026 22 2S -0.01155 -0.00603 0.00032 0.00043 -0.00075 23 3PX -0.00021 0.00017 0.00000 0.00001 0.00001 24 3PY -0.00034 -0.00037 0.00000 0.00000 0.00004 25 3PZ 0.00038 0.00051 0.00001 -0.00001 -0.00009 26 6 H 1S 0.02518 0.04206 0.00008 -0.00005 -0.00250 27 2S 0.03577 0.05154 0.00048 -0.00030 -0.00328 28 3PX -0.00034 -0.00080 0.00000 0.00000 0.00001 29 3PY 0.00020 0.00047 0.00000 0.00000 -0.00001 30 3PZ -0.00012 -0.00025 0.00001 0.00000 -0.00004 31 7 N 1S -0.05040 0.00128 -0.00627 0.00365 -0.00345 32 2S 0.10508 -0.00622 0.01275 -0.00743 0.00738 33 2PX -0.24231 -0.14071 -0.00388 0.00944 -0.00535 34 2PY 0.14130 0.08198 0.00943 0.00679 0.00313 35 2PZ -0.10119 -0.07422 -0.00814 0.00477 0.01326 36 3S 0.09448 -0.02107 0.01214 -0.00706 0.01005 37 3PX -0.12240 -0.07035 -0.00197 0.00479 -0.00279 38 3PY 0.07134 0.04094 0.00479 0.00345 0.00164 39 3PZ -0.05968 -0.04828 -0.00459 0.00270 0.00890 40 4XX 0.00142 0.00211 -0.00002 0.00034 -0.00004 41 4YY -0.00602 -0.00244 -0.00051 -0.00003 -0.00018 42 4ZZ -0.00164 0.00095 -0.00022 0.00013 -0.00024 43 4XY -0.00755 -0.00461 -0.00012 0.00028 -0.00014 44 4XZ 0.01105 0.00712 0.00016 -0.00040 0.00016 45 4YZ -0.00642 -0.00414 -0.00040 -0.00029 -0.00009 46 8 B 1S 0.00608 0.00089 0.00058 -0.00034 -0.00056 47 2S -0.00794 0.00523 -0.00051 0.00030 0.00112 48 2PX 0.02039 0.03240 -0.00008 -0.00004 -0.00200 49 2PY -0.01185 -0.01881 -0.00003 -0.00011 0.00114 50 2PZ 0.01767 0.03274 0.00065 -0.00041 -0.00633 51 3S -0.01426 0.00647 -0.00155 0.00091 -0.00049 52 3PX 0.01884 0.01941 0.00013 -0.00042 -0.00059 53 3PY -0.01099 -0.01132 -0.00042 -0.00034 0.00034 54 3PZ 0.00842 0.00723 0.00069 -0.00040 -0.00110 55 4XX 0.00207 0.00358 0.00005 0.00002 -0.00050 56 4YY -0.00025 0.00094 -0.00003 -0.00004 -0.00039 57 4ZZ -0.00023 -0.00424 0.00016 -0.00009 0.00094 58 4XY -0.00235 -0.00269 -0.00001 0.00004 0.00011 59 4XZ 0.00415 0.00268 0.00006 -0.00015 0.00006 60 4YZ -0.00242 -0.00159 -0.00015 -0.00011 -0.00003 11 12 13 14 15 11 3 H 1S 0.20931 12 2S 0.10667 0.06748 13 3PX -0.00993 -0.00369 0.00079 14 3PY -0.00565 -0.00210 0.00028 0.00046 15 3PZ 0.00287 0.00009 -0.00013 -0.00008 0.00048 16 4 H 1S -0.01226 -0.00544 0.00040 -0.00022 -0.00026 17 2S -0.01155 -0.00603 0.00022 -0.00050 -0.00074 18 3PX -0.00019 -0.00041 0.00000 0.00000 0.00003 19 3PY 0.00035 0.00004 -0.00001 0.00000 -0.00003 20 3PZ 0.00038 0.00051 -0.00001 0.00000 -0.00009 21 5 H 1S 0.02518 0.04206 -0.00008 -0.00005 -0.00250 22 2S 0.03577 0.05154 -0.00049 -0.00029 -0.00328 23 3PX 0.00034 0.00080 0.00000 0.00000 -0.00001 24 3PY 0.00019 0.00046 0.00000 0.00000 -0.00001 25 3PZ -0.00012 -0.00025 -0.00001 0.00000 -0.00004 26 6 H 1S -0.01226 -0.00544 0.00002 0.00045 -0.00026 27 2S -0.01155 -0.00603 -0.00032 0.00044 -0.00075 28 3PX 0.00021 -0.00018 0.00000 -0.00001 -0.00001 29 3PY -0.00034 -0.00037 0.00000 0.00000 0.00004 30 3PZ 0.00038 0.00051 -0.00001 -0.00001 -0.00009 31 7 N 1S -0.05040 0.00128 0.00631 0.00358 -0.00345 32 2S 0.10508 -0.00622 -0.01284 -0.00728 0.00738 33 2PX 0.24390 0.14163 -0.00409 -0.00931 0.00538 34 2PY 0.13854 0.08038 -0.00930 0.00701 0.00307 35 2PZ -0.10119 -0.07422 0.00819 0.00467 0.01326 36 3S 0.09448 -0.02107 -0.01222 -0.00692 0.01005 37 3PX 0.12321 0.07082 -0.00208 -0.00473 0.00281 38 3PY 0.06994 0.04014 -0.00472 0.00356 0.00161 39 3PZ -0.05968 -0.04828 0.00462 0.00264 0.00890 40 4XX 0.00157 0.00220 0.00002 0.00033 -0.00004 41 4YY -0.00617 -0.00253 0.00052 -0.00003 -0.00018 42 4ZZ -0.00164 0.00095 0.00022 0.00013 -0.00024 43 4XY 0.00745 0.00455 -0.00012 -0.00028 0.00014 44 4XZ -0.01112 -0.00717 0.00017 0.00040 -0.00016 45 4YZ -0.00630 -0.00406 0.00040 -0.00030 -0.00009 46 8 B 1S 0.00608 0.00089 -0.00058 -0.00033 -0.00056 47 2S -0.00794 0.00523 0.00051 0.00029 0.00112 48 2PX -0.02052 -0.03262 -0.00008 0.00004 0.00201 49 2PY -0.01161 -0.01844 0.00003 -0.00011 0.00112 50 2PZ 0.01767 0.03274 -0.00065 -0.00040 -0.00633 51 3S -0.01426 0.00647 0.00156 0.00089 -0.00049 52 3PX -0.01897 -0.01954 0.00014 0.00042 0.00060 53 3PY -0.01077 -0.01110 0.00041 -0.00035 0.00034 54 3PZ 0.00842 0.00723 -0.00069 -0.00040 -0.00110 55 4XX 0.00212 0.00364 -0.00005 0.00002 -0.00050 56 4YY -0.00030 0.00089 0.00003 -0.00004 -0.00039 57 4ZZ -0.00023 -0.00424 -0.00016 -0.00009 0.00094 58 4XY 0.00232 0.00265 -0.00001 -0.00004 -0.00010 59 4XZ -0.00417 -0.00270 0.00006 0.00015 -0.00006 60 4YZ -0.00237 -0.00155 0.00015 -0.00011 -0.00003 16 17 18 19 20 16 4 H 1S 0.20651 17 2S 0.22935 0.25789 18 3PX -0.00004 -0.00004 0.00006 19 3PY -0.00620 -0.00648 0.00000 0.00025 20 3PZ -0.00311 -0.00342 0.00000 0.00009 0.00007 21 5 H 1S -0.01645 -0.03128 -0.00259 -0.00158 0.00094 22 2S -0.03127 -0.04682 -0.00302 -0.00108 0.00132 23 3PX 0.00011 -0.00053 -0.00003 -0.00010 0.00002 24 3PY 0.00304 0.00318 -0.00005 -0.00012 -0.00005 25 3PZ 0.00092 0.00130 0.00005 0.00001 0.00000 26 6 H 1S -0.01645 -0.03128 0.00258 -0.00161 0.00094 27 2S -0.03127 -0.04682 0.00301 -0.00112 0.00132 28 3PX -0.00008 0.00057 -0.00003 0.00010 -0.00002 29 3PY 0.00305 0.00317 0.00005 -0.00012 -0.00005 30 3PZ 0.00092 0.00130 -0.00005 0.00001 0.00000 31 7 N 1S 0.00816 0.00975 0.00000 0.00011 0.00053 32 2S -0.02125 -0.02469 0.00000 -0.00009 -0.00102 33 2PX -0.00011 -0.00015 0.00012 0.00000 0.00000 34 2PY -0.01923 -0.02682 0.00000 0.00036 0.00011 35 2PZ -0.02686 -0.05298 -0.00001 -0.00101 -0.00270 36 3S -0.04546 -0.05224 0.00000 0.00080 -0.00134 37 3PX -0.00001 -0.00003 0.00021 0.00000 0.00000 38 3PY -0.00255 -0.00521 0.00000 0.00003 -0.00008 39 3PZ -0.02120 -0.03795 0.00000 -0.00049 -0.00175 40 4XX -0.00303 -0.00350 0.00000 0.00010 0.00006 41 4YY 0.00205 0.00266 0.00000 0.00000 -0.00002 42 4ZZ 0.00330 0.00333 0.00000 -0.00015 0.00001 43 4XY 0.00003 0.00004 -0.00004 0.00000 0.00000 44 4XZ 0.00004 0.00005 0.00014 0.00000 0.00000 45 4YZ 0.00785 0.00934 0.00000 -0.00016 -0.00013 46 8 B 1S -0.06004 -0.04276 0.00002 0.00298 0.00067 47 2S 0.09404 0.08606 -0.00003 -0.00564 -0.00126 48 2PX 0.00117 0.00137 0.00415 -0.00005 -0.00002 49 2PY 0.20567 0.24025 -0.00005 -0.00425 -0.00374 50 2PZ 0.04810 0.05595 -0.00001 -0.00160 0.00084 51 3S 0.06893 0.06382 -0.00002 -0.00386 -0.00067 52 3PX 0.00049 0.00057 0.00170 -0.00002 -0.00001 53 3PY 0.08549 0.10005 -0.00002 -0.00176 -0.00155 54 3PZ 0.01094 0.01245 0.00000 -0.00043 0.00013 55 4XX -0.00725 -0.00881 0.00000 0.00008 0.00026 56 4YY 0.01566 0.01799 0.00000 -0.00039 -0.00016 57 4ZZ -0.00642 -0.00763 0.00000 0.00020 -0.00012 58 4XY 0.00015 0.00018 -0.00026 0.00000 0.00000 59 4XZ 0.00002 0.00002 0.00005 0.00000 0.00000 60 4YZ 0.00284 0.00338 0.00000 -0.00006 -0.00005 21 22 23 24 25 21 5 H 1S 0.20651 22 2S 0.22935 0.25788 23 3PX 0.00537 0.00561 0.00020 24 3PY 0.00305 0.00318 0.00008 0.00011 25 3PZ -0.00315 -0.00346 -0.00008 -0.00005 0.00007 26 6 H 1S -0.01645 -0.03128 0.00267 -0.00145 0.00094 27 2S -0.03128 -0.04683 0.00246 -0.00207 0.00132 28 3PX -0.00269 -0.00248 -0.00017 -0.00002 0.00003 29 3PY -0.00142 -0.00204 0.00003 0.00001 0.00004 30 3PZ 0.00094 0.00132 -0.00003 0.00004 -0.00001 31 7 N 1S 0.00816 0.00975 -0.00009 -0.00005 0.00053 32 2S -0.02125 -0.02469 0.00007 0.00004 -0.00102 33 2PX 0.01660 0.02310 0.00030 0.00010 -0.00011 34 2PY 0.00934 0.01293 0.00011 0.00018 -0.00007 35 2PZ -0.02698 -0.05315 0.00087 0.00048 -0.00270 36 3S -0.04546 -0.05224 -0.00070 -0.00040 -0.00133 37 3PX 0.00214 0.00438 0.00008 -0.00007 0.00006 38 3PY 0.00113 0.00233 -0.00007 0.00017 0.00003 39 3PZ -0.02121 -0.03799 0.00042 0.00023 -0.00176 40 4XX 0.00076 0.00109 0.00000 -0.00004 0.00000 41 4YY -0.00183 -0.00205 -0.00008 -0.00001 0.00004 42 4ZZ 0.00339 0.00344 0.00013 0.00007 0.00001 43 4XY 0.00246 0.00299 0.00003 0.00004 -0.00004 44 4XZ -0.00682 -0.00813 -0.00009 -0.00013 0.00012 45 4YZ -0.00386 -0.00460 -0.00013 0.00006 0.00007 46 8 B 1S -0.06004 -0.04276 -0.00259 -0.00147 0.00069 47 2S 0.09404 0.08606 0.00490 0.00279 -0.00130 48 2PX -0.17852 -0.20853 -0.00217 -0.00359 0.00329 49 2PY -0.10150 -0.11857 -0.00359 0.00211 0.00186 50 2PZ 0.04944 0.05752 0.00142 0.00079 0.00080 51 3S 0.06893 0.06383 0.00335 0.00191 -0.00070 52 3PX -0.07424 -0.08688 -0.00091 -0.00148 0.00136 53 3PY -0.04225 -0.04944 -0.00149 0.00086 0.00077 54 3PZ 0.01150 0.01311 0.00039 0.00021 0.00012 55 4XX 0.01003 0.01140 0.00033 -0.00004 -0.00006 56 4YY -0.00165 -0.00226 -0.00007 0.00019 0.00015 57 4ZZ -0.00639 -0.00759 -0.00017 -0.00010 -0.00012 58 4XY 0.01136 0.01328 0.00014 0.00023 -0.00021 59 4XZ -0.00261 -0.00311 -0.00003 -0.00005 0.00004 60 4YZ -0.00148 -0.00177 -0.00005 0.00002 0.00002 26 27 28 29 30 26 6 H 1S 0.20651 27 2S 0.22935 0.25788 28 3PX -0.00534 -0.00558 0.00020 29 3PY 0.00311 0.00325 -0.00008 0.00011 30 3PZ -0.00315 -0.00346 0.00008 -0.00005 0.00007 31 7 N 1S 0.00816 0.00975 0.00009 -0.00005 0.00053 32 2S -0.02125 -0.02469 -0.00007 0.00004 -0.00102 33 2PX -0.01649 -0.02295 0.00030 -0.00010 0.00011 34 2PY 0.00953 0.01319 -0.00011 0.00018 -0.00008 35 2PZ -0.02698 -0.05315 -0.00086 0.00049 -0.00270 36 3S -0.04546 -0.05224 0.00069 -0.00041 -0.00133 37 3PX -0.00213 -0.00436 0.00008 0.00007 -0.00006 38 3PY 0.00115 0.00238 0.00007 0.00016 0.00003 39 3PZ -0.02121 -0.03799 -0.00042 0.00024 -0.00176 40 4XX 0.00071 0.00103 0.00000 -0.00004 0.00000 41 4YY -0.00178 -0.00199 0.00008 -0.00001 0.00004 42 4ZZ 0.00339 0.00344 -0.00013 0.00007 0.00001 43 4XY -0.00250 -0.00303 0.00003 -0.00004 0.00004 44 4XZ 0.00678 0.00808 -0.00008 0.00013 -0.00012 45 4YZ -0.00393 -0.00469 0.00013 0.00006 0.00007 46 8 B 1S -0.06004 -0.04276 0.00257 -0.00150 0.00069 47 2S 0.09404 0.08606 -0.00487 0.00284 -0.00130 48 2PX 0.17735 0.20717 -0.00209 0.00363 -0.00326 49 2PY -0.10353 -0.12093 0.00364 0.00202 0.00189 50 2PZ 0.04945 0.05752 -0.00141 0.00081 0.00080 51 3S 0.06893 0.06383 -0.00333 0.00194 -0.00070 52 3PX 0.07375 0.08631 -0.00087 0.00150 -0.00135 53 3PY -0.04309 -0.05043 0.00151 0.00083 0.00078 54 3PZ 0.01150 0.01311 -0.00038 0.00022 0.00012 55 4XX 0.00981 0.01114 -0.00033 -0.00004 -0.00005 56 4YY -0.00142 -0.00200 0.00007 0.00019 0.00015 57 4ZZ -0.00639 -0.00759 0.00017 -0.00010 -0.00012 58 4XY -0.01151 -0.01346 0.00014 -0.00023 0.00021 59 4XZ 0.00259 0.00309 -0.00003 0.00005 -0.00004 60 4YZ -0.00151 -0.00180 0.00005 0.00002 0.00002 31 32 33 34 35 31 7 N 1S 2.05991 32 2S -0.11910 0.39926 33 2PX 0.00000 0.00000 0.50005 34 2PY -0.00010 0.00025 0.00000 0.50005 35 2PZ -0.02365 0.05712 0.00000 0.00045 0.60306 36 3S -0.19353 0.43050 0.00000 0.00070 0.15971 37 3PX 0.00000 0.00000 0.25384 0.00000 0.00000 38 3PY -0.00010 0.00025 0.00000 0.25384 0.00060 39 3PZ -0.02280 0.05668 0.00000 0.00060 0.39012 40 4XX -0.01283 -0.00810 0.00022 0.01309 0.00021 41 4YY -0.01283 -0.00810 -0.00022 -0.01325 0.00033 42 4ZZ -0.01262 -0.00967 0.00000 0.00014 -0.00472 43 4XY 0.00000 0.00000 0.01502 -0.00026 0.00000 44 4XZ 0.00000 0.00000 -0.02160 0.00000 0.00000 45 4YZ 0.00000 -0.00001 0.00000 -0.02147 0.00007 46 8 B 1S 0.00528 -0.00834 0.00000 -0.00022 -0.05016 47 2S -0.00544 0.00524 0.00000 0.00026 0.05950 48 2PX 0.00000 0.00000 -0.00689 0.00000 0.00000 49 2PY 0.00018 -0.00042 0.00000 -0.00690 -0.00098 50 2PZ 0.04211 -0.09608 0.00000 -0.00098 -0.23121 51 3S 0.01688 -0.04285 0.00000 0.00007 0.01635 52 3PX 0.00000 0.00000 -0.02440 0.00000 0.00000 53 3PY 0.00001 -0.00002 0.00000 -0.02440 -0.00011 54 3PZ 0.00200 -0.00470 0.00000 -0.00011 -0.04912 55 4XX 0.00327 -0.00737 0.00004 0.00217 -0.01547 56 4YY 0.00326 -0.00737 -0.00004 -0.00237 -0.01545 57 4ZZ -0.00803 0.01970 0.00000 0.00019 0.03037 58 4XY 0.00000 0.00000 0.00255 -0.00004 0.00000 59 4XZ 0.00000 0.00000 -0.00809 0.00000 0.00000 60 4YZ -0.00006 0.00014 0.00000 -0.00807 0.00027 36 37 38 39 40 36 3S 0.48856 37 3PX 0.00000 0.12921 38 3PY 0.00055 0.00000 0.12921 39 3PZ 0.12514 0.00000 0.00055 0.25352 40 4XX -0.00772 0.00011 0.00655 -0.00020 0.00067 41 4YY -0.00772 -0.00011 -0.00663 -0.00015 -0.00008 42 4ZZ -0.01140 0.00000 0.00006 -0.00364 0.00027 43 4XY 0.00000 0.00751 -0.00013 0.00000 0.00000 44 4XZ 0.00000 -0.01062 0.00000 0.00000 -0.00001 45 4YZ -0.00002 0.00000 -0.01055 0.00003 -0.00066 46 8 B 1S 0.00631 0.00000 -0.00011 -0.02568 0.00061 47 2S -0.01657 0.00000 0.00015 0.03377 -0.00149 48 2PX 0.00000 0.00654 0.00000 0.00000 -0.00005 49 2PY -0.00066 0.00000 0.00654 -0.00071 -0.00297 50 2PZ -0.15151 0.00000 -0.00071 -0.15509 0.00080 51 3S -0.06517 0.00000 0.00002 0.00481 -0.00016 52 3PX 0.00000 -0.00825 0.00000 0.00000 -0.00003 53 3PY -0.00007 0.00000 -0.00825 -0.00011 -0.00179 54 3PZ -0.01609 0.00000 -0.00010 -0.03224 -0.00016 55 4XX -0.01145 0.00001 0.00053 -0.01050 0.00027 56 4YY -0.01145 -0.00001 -0.00066 -0.01050 -0.00015 57 4ZZ 0.02723 0.00000 0.00012 0.02067 -0.00025 58 4XY 0.00000 0.00065 -0.00001 0.00000 0.00000 59 4XZ 0.00000 -0.00398 0.00000 0.00000 0.00000 60 4YZ 0.00020 0.00000 -0.00397 0.00017 -0.00025 41 42 43 44 45 41 4YY 0.00068 42 4ZZ 0.00026 0.00051 43 4XY 0.00000 0.00000 0.00049 44 4XZ 0.00001 0.00000 -0.00076 0.00127 45 4YZ 0.00067 -0.00001 0.00001 0.00000 0.00125 46 8 B 1S 0.00061 -0.00368 0.00000 0.00000 -0.00002 47 2S -0.00149 0.00422 0.00000 0.00000 0.00003 48 2PX 0.00005 0.00000 -0.00338 0.01005 0.00000 49 2PY 0.00305 -0.00005 0.00006 0.00000 0.01002 50 2PZ 0.00078 0.00518 0.00000 0.00000 -0.00002 51 3S -0.00016 0.00420 0.00000 0.00000 0.00002 52 3PX 0.00003 0.00000 -0.00204 0.00507 0.00000 53 3PY 0.00183 -0.00003 0.00004 0.00000 0.00505 54 3PZ -0.00017 0.00083 0.00000 0.00000 -0.00002 55 4XX -0.00016 0.00042 0.00000 -0.00001 -0.00063 56 4YY 0.00028 0.00041 0.00000 0.00001 0.00064 57 4ZZ -0.00025 -0.00081 0.00000 0.00000 -0.00001 58 4XY 0.00000 0.00000 0.00028 -0.00073 0.00001 59 4XZ 0.00000 0.00000 -0.00028 0.00048 0.00000 60 4YZ 0.00025 -0.00001 0.00000 0.00000 0.00047 46 47 48 49 50 46 8 B 1S 2.04321 47 2S 0.00081 0.18005 48 2PX 0.00000 0.00000 0.28478 49 2PY -0.00009 0.00017 0.00000 0.28477 50 2PZ -0.02176 0.03801 0.00000 -0.00070 0.12482 51 3S -0.12660 0.11584 0.00000 0.00019 0.04472 52 3PX 0.00000 0.00000 0.11758 0.00000 0.00000 53 3PY -0.00001 0.00005 0.00000 0.11758 -0.00041 54 3PZ -0.00331 0.01111 0.00000 -0.00041 0.02458 55 4XX -0.02048 0.00301 -0.00027 -0.01575 0.00917 56 4YY -0.02048 0.00301 0.00027 0.01586 0.00903 57 4ZZ -0.01632 -0.00544 0.00000 -0.00010 -0.01748 58 4XY 0.00000 0.00000 -0.01822 0.00031 0.00000 59 4XZ 0.00000 0.00000 0.00385 0.00000 0.00000 60 4YZ 0.00002 -0.00004 0.00000 0.00369 -0.00015 51 52 53 54 55 51 3S 0.08853 52 3PX 0.00000 0.04948 53 3PY 0.00004 0.00000 0.04948 54 3PZ 0.00964 0.00000 -0.00019 0.00550 55 4XX 0.00462 -0.00011 -0.00659 0.00179 0.00172 56 4YY 0.00462 0.00011 0.00662 0.00173 -0.00004 57 4ZZ -0.00575 0.00000 -0.00003 -0.00320 -0.00111 58 4XY 0.00000 -0.00761 0.00013 0.00000 0.00000 59 4XZ 0.00000 0.00194 0.00000 0.00000 0.00000 60 4YZ -0.00005 0.00000 0.00187 -0.00003 -0.00024 56 57 58 59 60 56 4YY 0.00173 57 4ZZ -0.00111 0.00274 58 4XY 0.00000 0.00000 0.00117 59 4XZ 0.00000 0.00000 -0.00028 0.00018 60 4YZ 0.00023 0.00002 0.00000 0.00000 0.00018 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.20931 2 2S 0.07022 0.06748 3 3PX 0.00000 0.00000 0.00030 4 3PY 0.00000 0.00000 0.00000 0.00095 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 6 2 H 1S -0.00092 -0.00633 0.00011 0.00011 0.00000 7 2S -0.00633 -0.00861 0.00020 -0.00003 0.00000 8 3PX 0.00000 -0.00012 0.00000 0.00001 0.00000 9 3PY 0.00022 0.00029 0.00001 0.00002 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.00092 -0.00633 0.00011 0.00011 0.00000 12 2S -0.00633 -0.00861 0.00020 -0.00003 0.00000 13 3PX 0.00000 -0.00012 0.00000 0.00001 0.00000 14 3PY 0.00022 0.00029 0.00001 0.00002 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 0.00026 0.00000 0.00000 0.00000 17 2S 0.00022 0.00292 0.00000 0.00000 -0.00001 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 22 2S -0.00034 -0.00089 -0.00001 0.00000 -0.00002 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 27 2S -0.00034 -0.00089 -0.00001 0.00000 -0.00002 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 31 7 N 1S -0.00171 0.00010 0.00000 -0.00035 -0.00006 32 2S 0.02709 -0.00263 0.00000 0.00443 0.00083 33 2PX 0.00000 0.00000 0.00181 0.00000 0.00000 34 2PY 0.08515 0.02976 0.00000 0.00300 0.00106 35 2PZ 0.01142 0.00506 0.00000 0.00163 0.00107 36 3S 0.03828 -0.01480 0.00000 0.00281 0.00075 37 3PX 0.00000 0.00000 0.00150 0.00000 0.00000 38 3PY 0.07349 0.04109 0.00000 0.00018 0.00033 39 3PZ 0.01153 0.00911 0.00000 0.00055 0.00180 40 4XX -0.00140 -0.00180 0.00000 -0.00008 -0.00001 41 4YY 0.00249 0.00201 0.00000 -0.00002 0.00001 42 4ZZ -0.00034 0.00033 0.00000 -0.00006 0.00001 43 4XY 0.00000 0.00000 -0.00012 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00007 0.00000 0.00000 45 4YZ 0.00269 0.00036 0.00000 0.00010 -0.00003 46 8 B 1S 0.00000 0.00001 0.00000 0.00000 0.00000 47 2S -0.00011 0.00067 0.00000 0.00000 0.00002 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.00032 -0.00249 0.00000 0.00000 0.00003 50 2PZ -0.00049 -0.00455 0.00000 -0.00001 0.00017 51 3S -0.00121 0.00178 0.00000 -0.00004 -0.00002 52 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 53 3PY -0.00202 -0.00449 0.00000 0.00000 0.00004 54 3PZ -0.00162 -0.00299 0.00000 -0.00005 0.00010 55 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 56 4YY 0.00002 0.00042 0.00000 0.00000 0.00000 57 4ZZ -0.00001 -0.00059 0.00000 0.00000 0.00002 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00007 0.00017 0.00000 0.00000 0.00000 6 7 8 9 10 6 2 H 1S 0.20931 7 2S 0.07022 0.06748 8 3PX 0.00000 0.00000 0.00079 9 3PY 0.00000 0.00000 0.00000 0.00047 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 11 3 H 1S -0.00092 -0.00633 0.00023 0.00000 0.00000 12 2S -0.00633 -0.00861 0.00017 0.00000 0.00000 13 3PX 0.00022 0.00017 0.00003 0.00000 0.00000 14 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 17 2S -0.00034 -0.00089 0.00000 0.00000 -0.00002 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 22 2S -0.00034 -0.00089 0.00000 0.00000 -0.00002 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.00026 0.00000 0.00000 0.00000 27 2S 0.00022 0.00292 0.00000 0.00000 -0.00001 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 N 1S -0.00171 0.00010 -0.00026 -0.00009 -0.00006 32 2S 0.02709 -0.00263 0.00328 0.00112 0.00085 33 2PX 0.06324 0.02209 0.00076 0.00189 0.00082 34 2PY 0.02150 0.00750 0.00189 0.00020 0.00028 35 2PZ 0.01183 0.00522 0.00125 0.00043 0.00103 36 3S 0.03829 -0.01480 0.00209 0.00071 0.00077 37 3PX 0.05457 0.03049 -0.00007 0.00058 0.00026 38 3PY 0.01854 0.01034 0.00057 0.00059 0.00009 39 3PZ 0.01192 0.00937 0.00042 0.00014 0.00177 40 4XX 0.00054 0.00090 0.00000 -0.00009 -0.00001 41 4YY -0.00135 -0.00096 -0.00012 0.00000 -0.00002 42 4ZZ -0.00031 0.00037 -0.00004 -0.00001 0.00001 43 4XY 0.00182 0.00023 0.00002 -0.00002 0.00002 44 4XZ 0.00205 0.00027 0.00003 0.00007 -0.00002 45 4YZ 0.00069 0.00009 0.00007 0.00001 -0.00001 46 8 B 1S 0.00000 0.00001 0.00000 0.00000 0.00000 47 2S -0.00011 0.00067 0.00000 0.00000 0.00002 48 2PX -0.00023 -0.00183 0.00000 0.00000 0.00003 49 2PY -0.00008 -0.00061 0.00000 0.00000 0.00001 50 2PZ -0.00050 -0.00460 -0.00001 0.00000 0.00017 51 3S -0.00121 0.00178 -0.00003 -0.00001 -0.00003 52 3PX -0.00149 -0.00331 0.00000 0.00000 0.00003 53 3PY -0.00050 -0.00111 0.00000 -0.00001 0.00001 54 3PZ -0.00165 -0.00306 -0.00003 -0.00001 0.00010 55 4XX 0.00001 0.00028 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00007 0.00000 0.00000 0.00000 57 4ZZ 0.00000 -0.00058 0.00000 0.00000 0.00002 58 4XY 0.00001 0.00003 0.00000 0.00000 0.00000 59 4XZ 0.00005 0.00013 0.00000 0.00000 0.00000 60 4YZ 0.00002 0.00004 0.00000 0.00000 0.00000 11 12 13 14 15 11 3 H 1S 0.20931 12 2S 0.07022 0.06748 13 3PX 0.00000 0.00000 0.00079 14 3PY 0.00000 0.00000 0.00000 0.00046 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 16 4 H 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 17 2S -0.00034 -0.00089 0.00000 0.00000 -0.00002 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00026 0.00000 0.00000 0.00000 22 2S 0.00022 0.00292 0.00000 0.00000 -0.00001 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 27 2S -0.00034 -0.00089 0.00000 0.00000 -0.00002 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 31 7 N 1S -0.00171 0.00010 -0.00027 -0.00009 -0.00006 32 2S 0.02709 -0.00263 0.00333 0.00107 0.00085 33 2PX 0.06407 0.02238 0.00082 0.00184 0.00083 34 2PY 0.02067 0.00721 0.00184 0.00024 0.00027 35 2PZ 0.01183 0.00522 0.00127 0.00041 0.00103 36 3S 0.03829 -0.01480 0.00211 0.00068 0.00077 37 3PX 0.05528 0.03089 -0.00007 0.00056 0.00026 38 3PY 0.01782 0.00994 0.00056 0.00062 0.00008 39 3PZ 0.01192 0.00937 0.00043 0.00014 0.00177 40 4XX 0.00061 0.00094 0.00000 -0.00009 -0.00001 41 4YY -0.00136 -0.00100 -0.00012 0.00000 -0.00002 42 4ZZ -0.00031 0.00037 -0.00004 -0.00001 0.00001 43 4XY 0.00177 0.00022 0.00002 -0.00002 0.00002 44 4XZ 0.00208 0.00028 0.00003 0.00006 -0.00003 45 4YZ 0.00067 0.00009 0.00006 0.00001 -0.00001 46 8 B 1S 0.00000 0.00001 0.00000 0.00000 0.00000 47 2S -0.00011 0.00067 0.00000 0.00000 0.00002 48 2PX -0.00024 -0.00186 0.00000 0.00000 0.00003 49 2PY -0.00007 -0.00059 0.00000 0.00000 0.00001 50 2PZ -0.00050 -0.00460 -0.00001 0.00000 0.00017 51 3S -0.00121 0.00178 -0.00003 -0.00001 -0.00003 52 3PX -0.00151 -0.00335 0.00000 0.00000 0.00003 53 3PY -0.00048 -0.00107 0.00000 -0.00001 0.00001 54 3PZ -0.00165 -0.00306 -0.00004 -0.00001 0.00010 55 4XX 0.00001 0.00029 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00006 0.00000 0.00000 0.00000 57 4ZZ 0.00000 -0.00058 0.00000 0.00000 0.00002 58 4XY 0.00001 0.00003 0.00000 0.00000 0.00000 59 4XZ 0.00005 0.00013 0.00000 0.00000 0.00000 60 4YZ 0.00002 0.00004 0.00000 0.00000 0.00000 16 17 18 19 20 16 4 H 1S 0.20651 17 2S 0.15098 0.25789 18 3PX 0.00000 0.00000 0.00006 19 3PY 0.00000 0.00000 0.00000 0.00025 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 21 5 H 1S -0.00010 -0.00300 0.00001 0.00001 0.00000 22 2S -0.00300 -0.01432 0.00011 0.00007 0.00000 23 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 24 3PY 0.00002 0.00019 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.00010 -0.00300 0.00001 0.00001 0.00000 27 2S -0.00300 -0.01432 0.00011 0.00007 0.00000 28 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 29 3PY 0.00002 0.00020 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 32 2S -0.00003 -0.00142 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.00003 -0.00079 0.00000 0.00000 0.00000 35 2PZ -0.00007 -0.00259 0.00000 0.00000 0.00000 36 3S -0.00159 -0.00921 0.00000 -0.00001 0.00004 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00014 -0.00081 0.00000 0.00000 0.00000 39 3PZ -0.00193 -0.00990 0.00000 0.00002 0.00011 40 4XX 0.00000 -0.00017 0.00000 0.00000 0.00000 41 4YY 0.00001 0.00017 0.00000 0.00000 0.00000 42 4ZZ 0.00002 0.00029 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00004 0.00036 0.00000 0.00000 0.00000 46 8 B 1S -0.00164 -0.00449 0.00000 -0.00010 -0.00001 47 2S 0.02551 0.04451 0.00000 0.00131 0.00007 48 2PX 0.00000 0.00000 0.00058 0.00000 0.00000 49 2PY 0.07823 0.08415 0.00000 0.00119 0.00040 50 2PZ 0.00468 0.00501 0.00000 0.00017 0.00009 51 3S 0.02295 0.04356 0.00000 0.00049 0.00002 52 3PX 0.00000 0.00000 0.00027 0.00000 0.00000 53 3PY 0.03803 0.06031 0.00000 0.00003 0.00007 54 3PZ 0.00124 0.00192 0.00000 0.00002 0.00002 55 4XX -0.00067 -0.00305 0.00000 -0.00001 -0.00001 56 4YY 0.00690 0.00831 0.00000 0.00014 0.00003 57 4ZZ -0.00074 -0.00270 0.00000 -0.00002 -0.00001 58 4XY 0.00000 0.00000 -0.00007 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00044 0.00017 0.00000 0.00001 -0.00001 21 22 23 24 25 21 5 H 1S 0.20651 22 2S 0.15098 0.25788 23 3PX 0.00000 0.00000 0.00020 24 3PY 0.00000 0.00000 0.00000 0.00011 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 26 6 H 1S -0.00010 -0.00300 0.00002 0.00000 0.00000 27 2S -0.00300 -0.01432 0.00017 0.00000 0.00000 28 3PX 0.00002 0.00018 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 32 2S -0.00003 -0.00142 0.00000 0.00000 0.00000 33 2PX -0.00002 -0.00058 0.00000 0.00000 0.00000 34 2PY -0.00001 -0.00018 0.00000 0.00000 0.00000 35 2PZ -0.00007 -0.00261 0.00000 0.00000 0.00000 36 3S -0.00159 -0.00921 -0.00001 0.00000 0.00004 37 3PX -0.00010 -0.00059 0.00000 0.00000 0.00000 38 3PY -0.00003 -0.00018 0.00000 0.00000 0.00000 39 3PZ -0.00194 -0.00994 0.00002 0.00001 0.00011 40 4XX 0.00000 0.00007 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.00011 0.00000 0.00000 0.00000 42 4ZZ 0.00002 0.00030 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 44 4XZ 0.00003 0.00027 0.00000 0.00000 0.00000 45 4YZ 0.00001 0.00009 0.00000 0.00000 0.00000 46 8 B 1S -0.00164 -0.00449 -0.00007 -0.00002 -0.00001 47 2S 0.02551 0.04451 0.00099 0.00032 0.00008 48 2PX 0.05893 0.06339 0.00038 0.00065 0.00031 49 2PY 0.01905 0.02049 0.00065 0.00008 0.00010 50 2PZ 0.00493 0.00528 0.00014 0.00004 0.00009 51 3S 0.02295 0.04356 0.00037 0.00012 0.00002 52 3PX 0.02866 0.04545 -0.00002 0.00011 0.00006 53 3PY 0.00927 0.01471 0.00011 0.00010 0.00002 54 3PZ 0.00134 0.00207 0.00002 0.00000 0.00002 55 4XX 0.00356 0.00494 0.00006 -0.00001 0.00001 56 4YY -0.00029 -0.00085 -0.00001 -0.00001 -0.00001 57 4ZZ -0.00074 -0.00268 -0.00002 -0.00001 -0.00001 58 4XY 0.00293 0.00114 0.00003 0.00000 0.00002 59 4XZ 0.00036 0.00014 0.00000 0.00001 -0.00001 60 4YZ 0.00012 0.00005 0.00001 0.00000 0.00000 26 27 28 29 30 26 6 H 1S 0.20651 27 2S 0.15098 0.25788 28 3PX 0.00000 0.00000 0.00020 29 3PY 0.00000 0.00000 0.00000 0.00011 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 31 7 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 32 2S -0.00003 -0.00142 0.00000 0.00000 0.00000 33 2PX -0.00002 -0.00058 0.00000 0.00000 0.00000 34 2PY -0.00001 -0.00019 0.00000 0.00000 0.00000 35 2PZ -0.00007 -0.00261 0.00000 0.00000 0.00000 36 3S -0.00159 -0.00921 -0.00001 0.00000 0.00004 37 3PX -0.00010 -0.00058 0.00000 0.00000 0.00000 38 3PY -0.00003 -0.00018 0.00000 0.00000 0.00000 39 3PZ -0.00194 -0.00994 0.00002 0.00001 0.00011 40 4XX 0.00000 0.00006 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.00011 0.00000 0.00000 0.00000 42 4ZZ 0.00002 0.00030 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 44 4XZ 0.00003 0.00027 0.00000 0.00000 0.00000 45 4YZ 0.00001 0.00009 0.00000 0.00000 0.00000 46 8 B 1S -0.00164 -0.00449 -0.00007 -0.00002 -0.00001 47 2S 0.02551 0.04451 0.00097 0.00033 0.00008 48 2PX 0.05816 0.06257 0.00036 0.00066 0.00031 49 2PY 0.01981 0.02132 0.00066 0.00007 0.00011 50 2PZ 0.00493 0.00529 0.00013 0.00005 0.00009 51 3S 0.02295 0.04356 0.00036 0.00012 0.00002 52 3PX 0.02829 0.04486 -0.00002 0.00012 0.00005 53 3PY 0.00965 0.01530 0.00012 0.00009 0.00002 54 3PZ 0.00134 0.00207 0.00002 0.00001 0.00002 55 4XX 0.00344 0.00481 0.00006 -0.00001 0.00001 56 4YY -0.00026 -0.00075 -0.00001 -0.00001 -0.00001 57 4ZZ -0.00074 -0.00268 -0.00002 -0.00001 -0.00001 58 4XY 0.00301 0.00117 0.00003 0.00000 0.00002 59 4XZ 0.00035 0.00014 0.00000 0.00001 -0.00001 60 4YZ 0.00012 0.00005 0.00001 0.00000 0.00000 31 32 33 34 35 31 7 N 1S 2.05991 32 2S -0.02647 0.39926 33 2PX 0.00000 0.00000 0.50005 34 2PY 0.00000 0.00000 0.00000 0.50005 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.60306 36 3S -0.03326 0.33385 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.13182 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.13182 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.20259 40 4XX -0.00065 -0.00515 0.00000 0.00000 0.00000 41 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 42 4ZZ -0.00064 -0.00615 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 -0.00001 0.00000 0.00000 -0.00022 47 2S -0.00005 0.00050 0.00000 0.00000 0.00729 48 2PX 0.00000 0.00000 -0.00032 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00032 0.00000 50 2PZ -0.00094 0.01636 0.00000 0.00000 0.04450 51 3S 0.00059 -0.00895 0.00000 0.00000 0.00207 52 3PX 0.00000 0.00000 -0.00275 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.00275 0.00000 54 3PZ -0.00015 0.00188 0.00000 0.00000 0.00657 55 4XX 0.00000 -0.00015 0.00000 0.00000 -0.00049 56 4YY 0.00000 -0.00015 0.00000 0.00000 -0.00049 57 4ZZ -0.00014 0.00360 0.00000 0.00000 0.00744 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00061 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00060 0.00000 36 37 38 39 40 36 3S 0.48856 37 3PX 0.00000 0.12921 38 3PY 0.00000 0.00000 0.12921 39 3PZ 0.00000 0.00000 0.00000 0.25352 40 4XX -0.00518 0.00000 0.00000 0.00000 0.00067 41 4YY -0.00518 0.00000 0.00000 0.00000 -0.00003 42 4ZZ -0.00764 0.00000 0.00000 0.00000 0.00009 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00025 0.00000 0.00000 -0.00273 0.00000 47 2S -0.00444 0.00000 0.00000 0.01607 -0.00010 48 2PX 0.00000 0.00134 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00134 0.00000 0.00000 50 2PZ 0.04502 0.00000 0.00000 0.05583 -0.00010 51 3S -0.02821 0.00000 0.00000 0.00226 -0.00003 52 3PX 0.00000 -0.00346 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00346 0.00000 0.00000 54 3PZ 0.00979 0.00000 0.00000 0.00779 0.00006 55 4XX -0.00170 0.00000 0.00000 -0.00334 0.00001 56 4YY -0.00170 0.00000 0.00000 -0.00333 0.00000 57 4ZZ 0.00847 0.00000 0.00000 0.00915 -0.00003 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00077 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00077 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00068 42 4ZZ 0.00009 0.00051 43 4XY 0.00000 0.00000 0.00049 44 4XZ 0.00000 0.00000 0.00000 0.00127 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00125 46 8 B 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 47 2S -0.00010 0.00089 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00100 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00100 50 2PZ -0.00009 -0.00162 0.00000 0.00000 0.00000 51 3S -0.00003 0.00108 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00052 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00051 54 3PZ 0.00006 -0.00032 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00003 0.00000 0.00000 0.00000 56 4YY 0.00001 0.00003 0.00000 0.00000 0.00000 57 4ZZ -0.00003 -0.00032 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00009 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 46 47 48 49 50 46 8 B 1S 2.04321 47 2S 0.00018 0.18005 48 2PX 0.00000 0.00000 0.28478 49 2PY 0.00000 0.00000 0.00000 0.28477 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.12482 51 3S -0.02516 0.09820 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.07333 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07333 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.01533 55 4XX -0.00187 0.00218 0.00000 0.00000 0.00000 56 4YY -0.00187 0.00218 0.00000 0.00000 0.00000 57 4ZZ -0.00149 -0.00393 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 0.08853 52 3PX 0.00000 0.04948 53 3PY 0.00000 0.00000 0.04948 54 3PZ 0.00000 0.00000 0.00000 0.00550 55 4XX 0.00291 0.00000 0.00000 0.00000 0.00172 56 4YY 0.00291 0.00000 0.00000 0.00000 -0.00001 57 4ZZ -0.00362 0.00000 0.00000 0.00000 -0.00037 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00173 57 4ZZ -0.00037 0.00274 58 4XY 0.00000 0.00000 0.00117 59 4XZ 0.00000 0.00000 0.00000 0.00018 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 Gross orbital populations: 1 1 1 H 1S 0.50803 2 2S 0.16572 3 3PX 0.00416 4 3PY 0.01326 5 3PZ 0.00655 6 2 H 1S 0.50803 7 2S 0.16572 8 3PX 0.01092 9 3PY 0.00646 10 3PZ 0.00658 11 3 H 1S 0.50803 12 2S 0.16572 13 3PX 0.01101 14 3PY 0.00638 15 3PZ 0.00658 16 4 H 1S 0.52246 17 2S 0.58890 18 3PX 0.00108 19 3PY 0.00364 20 3PZ 0.00089 21 5 H 1S 0.52246 22 2S 0.58889 23 3PX 0.00301 24 3PY 0.00170 25 3PZ 0.00091 26 6 H 1S 0.52246 27 2S 0.58889 28 3PX 0.00298 29 3PY 0.00172 30 3PZ 0.00091 31 7 N 1S 1.99170 32 2S 0.78804 33 2PX 0.80878 34 2PY 0.80878 35 2PZ 0.92303 36 3S 0.84750 37 3PX 0.43256 38 3PY 0.43257 39 3PZ 0.57287 40 4XX -0.01099 41 4YY -0.01094 42 4ZZ -0.01309 43 4XY 0.00454 44 4XZ 0.00817 45 4YZ 0.00807 46 8 B 1S 1.99158 47 2S 0.51485 48 2PX 0.60233 49 2PY 0.60232 50 2PZ 0.31530 51 3S 0.33512 52 3PX 0.25532 53 3PY 0.25532 54 3PZ 0.04273 55 4XX 0.01262 56 4YY 0.01265 57 4ZZ 0.00903 58 4XY 0.00955 59 4XZ 0.00284 60 4YZ 0.00277 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418968 -0.021357 -0.021357 0.003400 -0.001439 -0.001439 2 H -0.021357 0.418970 -0.021357 -0.001439 -0.001439 0.003400 3 H -0.021357 -0.021357 0.418971 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.766733 -0.020038 -0.020037 5 H -0.001439 -0.001439 0.003400 -0.020038 0.766722 -0.020039 6 H -0.001439 0.003400 -0.001439 -0.020037 -0.020039 0.766720 7 N 0.338485 0.338483 0.338483 -0.027545 -0.027546 -0.027546 8 B -0.017534 -0.017535 -0.017535 0.417337 0.417342 0.417342 7 8 1 H 0.338485 -0.017534 2 H 0.338483 -0.017535 3 H 0.338483 -0.017535 4 H -0.027545 0.417337 5 H -0.027546 0.417342 6 H -0.027546 0.417342 7 N 6.475934 0.182851 8 B 0.182851 3.582061 Mulliken charges: 1 1 H 0.302274 2 H 0.302275 3 H 0.302274 4 H -0.116972 5 H -0.116963 6 H -0.116962 7 N -0.591599 8 B 0.035672 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315225 8 B -0.315225 APT charges: 1 1 H 0.180583 2 H 0.180587 3 H 0.180586 4 H -0.235394 5 H -0.235404 6 H -0.235402 7 N -0.363325 8 B 0.527770 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178430 8 B -0.178430 Electronic spatial extent (au): = 117.9535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0243 Z= -5.5651 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5751 ZZ= -16.1083 XY= 0.0000 XZ= 0.0000 YZ= -0.0023 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1777 ZZ= -0.3554 XY= 0.0000 XZ= 0.0000 YZ= -0.0023 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0267 YYY= -1.6979 ZZZ= -18.3936 XYY= -0.0273 XXY= 1.5561 XXZ= -8.1156 XZZ= 0.0000 YZZ= -0.0096 YYZ= -8.1016 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2962 YYYY= -34.2841 ZZZZ= -106.7216 XXXY= -0.0001 XXXZ= -0.0140 YYYX= 0.0002 YYYZ= 0.6256 ZZZX= -0.0007 ZZZY= -0.1579 XXYY= -11.4392 XXZZ= -23.5163 YYZZ= -23.5303 XXYZ= -0.8370 YYXZ= 0.0131 ZZXY= -0.0001 N-N= 4.043494992798D+01 E-N=-2.729564671534D+02 KE= 8.236638141550D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413431 21.956809 2 O -6.674653 10.799454 3 O -0.947389 1.854137 4 O -0.547840 1.347937 5 O -0.547839 1.347937 6 O -0.503767 1.216542 7 O -0.346818 1.213965 8 O -0.266990 0.723204 9 O -0.266989 0.723205 10 V 0.028116 1.063504 11 V 0.105802 1.056160 12 V 0.105802 1.056158 13 V 0.185679 1.078849 14 V 0.220633 0.666553 15 V 0.220636 0.666555 16 V 0.249557 1.207396 17 V 0.455004 1.389705 18 V 0.455005 1.389703 19 V 0.478557 1.641493 20 V 0.652936 1.724205 21 V 0.652939 1.724200 22 V 0.668621 2.060996 23 V 0.788716 2.228201 24 V 0.801332 2.818011 25 V 0.801332 2.818007 26 V 0.887374 2.302768 27 V 0.956545 2.076314 28 V 0.956546 2.076314 29 V 0.999419 2.325133 30 V 1.184979 2.115827 31 V 1.184979 2.115830 32 V 1.441471 2.589153 33 V 1.549009 2.505685 34 V 1.549009 2.505683 35 V 1.660681 2.851509 36 V 1.760700 2.729961 37 V 1.760701 2.729963 38 V 2.005152 2.906543 39 V 2.086577 2.772312 40 V 2.180918 3.442020 41 V 2.180919 3.442018 42 V 2.270284 3.109383 43 V 2.270286 3.109387 44 V 2.294350 3.614708 45 V 2.443094 3.301694 46 V 2.443095 3.301691 47 V 2.447986 3.174354 48 V 2.691517 3.490046 49 V 2.691518 3.490049 50 V 2.724466 3.721893 51 V 2.906416 3.974054 52 V 2.906416 3.974055 53 V 3.040189 4.391616 54 V 3.163383 5.630173 55 V 3.218764 4.592788 56 V 3.218766 4.592797 57 V 3.401669 5.212714 58 V 3.401672 5.212720 59 V 3.637074 7.738851 60 V 4.113344 9.217327 Total kinetic energy from orbitals= 8.236638141550D+01 Exact polarizability: 24.110 0.000 24.110 0.000 -0.005 22.954 Approx polarizability: 31.244 0.000 31.244 0.000 -0.021 26.342 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: NH3BH3freq Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.56150 0.09976 2 H 1 S Ryd( 2S) 0.00110 0.55198 3 H 1 px Ryd( 2p) 0.00022 2.29794 4 H 1 py Ryd( 2p) 0.00056 2.91663 5 H 1 pz Ryd( 2p) 0.00030 2.37298 6 H 2 S Val( 1S) 0.56150 0.09976 7 H 2 S Ryd( 2S) 0.00110 0.55198 8 H 2 px Ryd( 2p) 0.00048 2.75742 9 H 2 py Ryd( 2p) 0.00031 2.45412 10 H 2 pz Ryd( 2p) 0.00031 2.37600 11 H 3 S Val( 1S) 0.56150 0.09976 12 H 3 S Ryd( 2S) 0.00110 0.55198 13 H 3 px Ryd( 2p) 0.00048 2.76348 14 H 3 py Ryd( 2p) 0.00031 2.44808 15 H 3 pz Ryd( 2p) 0.00031 2.37600 16 H 4 S Val( 1S) 1.05827 0.04387 17 H 4 S Ryd( 2S) 0.00014 0.80212 18 H 4 px Ryd( 2p) 0.00001 2.33162 19 H 4 py Ryd( 2p) 0.00029 2.90515 20 H 4 pz Ryd( 2p) 0.00008 2.33478 21 H 5 S Val( 1S) 1.05827 0.04387 22 H 5 S Ryd( 2S) 0.00014 0.80212 23 H 5 px Ryd( 2p) 0.00022 2.76352 24 H 5 py Ryd( 2p) 0.00008 2.47112 25 H 5 pz Ryd( 2p) 0.00008 2.33692 26 H 6 S Val( 1S) 1.05827 0.04387 27 H 6 S Ryd( 2S) 0.00014 0.80212 28 H 6 px Ryd( 2p) 0.00022 2.75789 29 H 6 py Ryd( 2p) 0.00008 2.47674 30 H 6 pz Ryd( 2p) 0.00008 2.33692 31 N 7 S Cor( 1S) 1.99973 -14.26088 32 N 7 S Val( 2S) 1.43848 -0.67187 33 N 7 S Ryd( 3S) 0.00104 1.39021 34 N 7 S Ryd( 4S) 0.00000 3.83675 35 N 7 px Val( 2p) 1.44429 -0.27996 36 N 7 px Ryd( 3p) 0.00046 0.76248 37 N 7 py Val( 2p) 1.44430 -0.27996 38 N 7 py Ryd( 3p) 0.00046 0.76247 39 N 7 pz Val( 2p) 1.62710 -0.30118 40 N 7 pz Ryd( 3p) 0.00337 0.79996 41 N 7 dxy Ryd( 3d) 0.00029 2.38485 42 N 7 dxz Ryd( 3d) 0.00112 2.16497 43 N 7 dyz Ryd( 3d) 0.00111 2.16004 44 N 7 dx2y2 Ryd( 3d) 0.00029 2.38980 45 N 7 dz2 Ryd( 3d) 0.00004 2.30071 46 B 8 S Cor( 1S) 1.99948 -6.58903 47 B 8 S Val( 2S) 0.85099 0.04279 48 B 8 S Ryd( 3S) 0.00019 0.80500 49 B 8 S Ryd( 4S) 0.00001 3.57320 50 B 8 px Val( 2p) 0.95392 0.11550 51 B 8 px Ryd( 3p) 0.00097 0.44953 52 B 8 py Val( 2p) 0.95391 0.11550 53 B 8 py Ryd( 3p) 0.00097 0.44953 54 B 8 pz Val( 2p) 0.40527 0.09575 55 B 8 pz Ryd( 3p) 0.00133 0.48330 56 B 8 dxy Ryd( 3d) 0.00093 1.98291 57 B 8 dxz Ryd( 3d) 0.00008 1.70481 58 B 8 dyz Ryd( 3d) 0.00008 1.70199 59 B 8 dx2y2 Ryd( 3d) 0.00093 1.98574 60 B 8 dz2 Ryd( 3d) 0.00143 1.93876 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43631 0.00000 0.56150 0.00219 0.56369 H 2 0.43631 0.00000 0.56150 0.00219 0.56369 H 3 0.43631 0.00000 0.56150 0.00219 0.56369 H 4 -0.05879 0.00000 1.05827 0.00052 1.05879 H 5 -0.05879 0.00000 1.05827 0.00052 1.05879 H 6 -0.05878 0.00000 1.05827 0.00052 1.05878 N 7 -0.96209 1.99973 5.95417 0.00819 7.96209 B 8 -0.17048 1.99948 3.16409 0.00692 5.17048 ======================================================================= * 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( 0.56) H 2 1S( 0.56) H 3 1S( 0.56) H 4 1S( 1.06) H 5 1S( 1.06) H 6 1S( 1.06) N 7 [core]2S( 1.44)2p( 4.52) B 8 [core]2S( 0.85)2p( 2.31) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.95499 0.04501 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95578 ( 99.684% of 14) ================== ============================ Total Lewis 17.95499 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03580 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04501 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99648) BD ( 1) H 1 - N 7 ( 27.86%) 0.5278* H 1 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0002 -0.0312 -0.0047 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.0046 0.0001 0.8175 0.0146 0.3399 0.0045 -0.0001 -0.0001 -0.0198 0.0114 0.0022 2. (1.99648) BD ( 1) H 2 - N 7 ( 27.86%) 0.5278* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0269 0.0157 -0.0049 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7044 0.0126 -0.4105 -0.0074 0.3453 0.0046 0.0098 -0.0172 0.0100 -0.0056 0.0020 3. (1.99648) BD ( 1) H 3 - N 7 ( 27.86%) 0.5278* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0271 -0.0154 0.0049 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7090 0.0127 0.4025 0.0072 -0.3453 -0.0046 0.0097 -0.0173 -0.0098 0.0058 -0.0020 4. (1.99085) BD ( 1) H 4 - B 8 ( 53.13%) 0.7289* H 4 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0001 -0.0162 -0.0079 ( 46.87%) 0.6846* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.0046 0.0000 0.8170 -0.0069 0.2224 0.0155 0.0003 0.0000 0.0038 -0.0254 -0.0157 5. (1.99085) BD ( 1) H 5 - B 8 ( 53.13%) 0.7289* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0141 0.0080 -0.0080 ( 46.87%) 0.6846* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.7090 0.0061 -0.4030 0.0035 0.2278 0.0154 0.0218 -0.0036 -0.0020 0.0129 -0.0157 6. (1.99085) BD ( 1) H 6 - B 8 ( 53.13%) 0.7289* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0140 0.0081 -0.0080 ( 46.87%) 0.6846* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.7044 -0.0060 -0.4111 0.0036 0.2278 0.0154 -0.0221 0.0035 -0.0021 0.0124 -0.0157 7. (1.99381) BD ( 1) N 7 - B 8 ( 81.89%) 0.9049* N 7 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) 0.0001 0.5943 0.0161 0.0003 0.0000 0.0000 0.0035 -0.0002 0.8029 -0.0434 0.0000 0.0000 0.0000 0.0000 -0.0024 ( 18.11%) 0.4256* B 8 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3930 -0.0205 0.0003 0.0000 0.0000 -0.0040 -0.0001 -0.9175 -0.0261 0.0000 0.0000 0.0004 0.0000 0.0507 8. (1.99973) CR ( 1) N 7 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99947) CR ( 1) B 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00119) RY*( 1) H 1 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0002 0.0402 -0.2943 11. (0.00022) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 -0.0057 0.0000 12. (0.00021) RY*( 3) H 1 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 -0.0007 -0.1343 0.9454 13. (0.00001) RY*( 4) H 1 s( 0.10%)p99.99( 99.90%) 14. (0.00119) RY*( 1) H 2 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0358 -0.0222 -0.2940 15. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 -0.5049 -0.8631 0.0041 16. (0.00021) RY*( 3) H 2 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 -0.1194 0.0743 0.9445 17. (0.00001) RY*( 4) H 2 s( 0.10%)p99.99( 99.90%) 18. (0.00119) RY*( 1) H 3 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.0361 -0.0218 -0.2940 19. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.4951 -0.8688 0.0041 20. (0.00021) RY*( 3) H 3 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.1202 0.0730 0.9445 21. (0.00001) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 22. (0.00014) RY*( 1) H 4 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0002 0.0337 -0.1386 23. (0.00001) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 24. (0.00001) RY*( 3) H 4 s( 0.14%)p99.99( 99.86%) 25. (0.00001) RY*( 4) H 4 s( 1.93%)p50.86( 98.07%) 26. (0.00014) RY*( 1) H 5 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0298 -0.0176 -0.1384 27. (0.00001) RY*( 2) H 5 s( 0.11%)p99.99( 99.89%) 28. (0.00001) RY*( 3) H 5 s( 0.04%)p99.99( 99.96%) 29. (0.00001) RY*( 4) H 5 s( 1.92%)p51.01( 98.08%) 30. (0.00014) RY*( 1) H 6 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0296 -0.0180 -0.1384 31. (0.00001) RY*( 2) H 6 s( 0.11%)p99.99( 99.89%) 32. (0.00001) RY*( 3) H 6 s( 0.04%)p99.99( 99.96%) 33. (0.00001) RY*( 4) H 6 s( 1.92%)p51.01( 98.08%) 34. (0.00048) RY*( 1) N 7 s( 59.91%)p 0.63( 37.74%)d 0.04( 2.36%) 0.0000 -0.0191 0.7731 -0.0316 0.0000 0.0000 -0.0002 -0.0027 -0.0350 -0.6133 0.0000 0.0000 -0.0011 0.0000 -0.1535 35. (0.00032) RY*( 2) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0258 0.0561 0.0000 -0.0001 0.0000 0.0000 -0.2162 0.9744 -0.0008 -0.0036 0.0000 36. (0.00032) RY*( 3) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0258 0.0560 -0.0001 -0.0002 0.0036 0.0008 0.9724 -0.2247 -0.0074 37. (0.00003) RY*( 4) N 7 s( 38.63%)p 1.59( 61.31%)d 0.00( 0.06%) 38. (0.00000) RY*( 5) N 7 s( 99.68%)p 0.00( 0.32%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) N 7 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 40. (0.00000) RY*( 7) N 7 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 41. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 42. (0.00000) RY*( 9) N 7 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 43. (0.00000) RY*(10) N 7 s( 1.85%)p 0.31( 0.57%)d52.73( 97.58%) 44. (0.00100) RY*( 1) B 8 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 -0.0003 0.0000 0.0000 0.1258 -0.2442 0.0001 0.0021 0.0000 45. (0.00100) RY*( 2) B 8 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0133 0.9614 -0.0001 -0.0042 -0.0021 -0.0001 -0.2431 0.1279 0.0018 46. (0.00067) RY*( 3) B 8 s( 1.84%)p50.81( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0567 0.1224 0.0000 0.0000 0.0002 -0.0042 0.0470 -0.9660 0.0000 0.0000 0.0016 0.0000 0.2149 47. (0.00002) RY*( 4) B 8 s( 98.99%)p 0.00( 0.14%)d 0.01( 0.87%) 48. (0.00000) RY*( 5) B 8 s( 98.41%)p 0.02( 1.59%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) B 8 s( 0.00%)p 1.00( 1.78%)d55.19( 98.22%) 50. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 5.86%)d16.05( 94.14%) 51. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 6.01%)d15.64( 93.99%) 52. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 1.63%)d60.17( 98.37%) 53. (0.00000) RY*(10) B 8 s( 0.75%)p 6.79( 5.07%)d99.99( 94.18%) 54. (0.00812) BD*( 1) H 1 - N 7 ( 72.14%) 0.8494* H 1 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0002 -0.0312 -0.0047 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.0046 0.0001 0.8175 0.0146 0.3399 0.0045 -0.0001 -0.0001 -0.0198 0.0114 0.0022 55. (0.00812) BD*( 1) H 2 - N 7 ( 72.14%) 0.8494* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0269 0.0157 -0.0049 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7044 0.0126 -0.4105 -0.0074 0.3453 0.0046 0.0098 -0.0172 0.0100 -0.0056 0.0020 56. (0.00812) BD*( 1) H 3 - N 7 ( 72.14%) 0.8494* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0271 -0.0154 0.0049 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7090 0.0127 0.4025 0.0072 -0.3453 -0.0046 0.0097 -0.0173 -0.0098 0.0058 -0.0020 57. (0.00206) BD*( 1) H 4 - B 8 ( 46.87%) 0.6846* H 4 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0001 0.0162 0.0079 ( 53.13%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.0046 0.0000 -0.8170 0.0069 -0.2224 -0.0155 -0.0003 0.0000 -0.0038 0.0254 0.0157 58. (0.00206) BD*( 1) H 5 - B 8 ( 46.87%) 0.6846* H 5 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0141 -0.0080 0.0080 ( 53.13%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.7090 -0.0061 0.4030 -0.0035 -0.2278 -0.0154 -0.0218 0.0036 0.0020 -0.0129 0.0157 59. (0.00206) BD*( 1) H 6 - B 8 ( 46.87%) 0.6846* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0140 -0.0081 0.0080 ( 53.13%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.7044 0.0060 0.4111 -0.0036 -0.2278 -0.0154 0.0221 -0.0035 0.0021 -0.0124 0.0157 60. (0.00526) BD*( 1) N 7 - B 8 ( 18.11%) 0.4256* N 7 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) -0.0001 -0.5943 -0.0161 -0.0003 0.0000 0.0000 -0.0035 0.0002 -0.8029 0.0434 0.0000 0.0000 0.0000 0.0000 0.0024 ( 81.89%) -0.9049* B 8 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) -0.0001 -0.3930 0.0205 -0.0003 0.0000 0.0000 0.0040 0.0001 0.9175 0.0261 0.0000 0.0000 -0.0004 0.0000 -0.0507 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) H 1 - N 7 69.2 89.7 -- -- -- 112.5 269.7 1.7 2. BD ( 1) H 2 - N 7 68.8 329.8 -- -- -- 112.9 149.8 1.7 3. BD ( 1) H 3 - N 7 68.8 209.6 -- -- -- 112.9 29.6 1.7 4. BD ( 1) H 4 - B 8 104.3 269.7 -- -- -- 73.6 89.7 2.0 5. BD ( 1) H 5 - B 8 104.7 29.6 -- -- -- 73.3 209.6 2.0 6. BD ( 1) H 6 - B 8 104.7 149.7 -- -- -- 73.3 329.7 2.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - N 7 / 45. RY*( 2) B 8 0.52 1.22 0.023 1. BD ( 1) H 1 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 2. BD ( 1) H 2 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 3. BD ( 1) H 3 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 4. BD ( 1) H 4 - B 8 / 54. BD*( 1) H 1 - N 7 2.15 0.76 0.036 4. BD ( 1) H 4 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 5. BD ( 1) H 5 - B 8 / 56. BD*( 1) H 3 - N 7 2.15 0.76 0.036 5. BD ( 1) H 5 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 6. BD ( 1) H 6 - B 8 / 55. BD*( 1) H 2 - N 7 2.15 0.76 0.036 6. BD ( 1) H 6 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 7. BD ( 1) N 7 - B 8 / 10. RY*( 1) H 1 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 14. RY*( 1) H 2 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 18. RY*( 1) H 3 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 54. BD*( 1) H 1 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 55. BD*( 1) H 2 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 56. BD*( 1) H 3 - N 7 1.47 1.02 0.035 8. CR ( 1) N 7 / 46. RY*( 3) B 8 0.92 14.87 0.104 8. CR ( 1) N 7 / 60. BD*( 1) N 7 - B 8 0.51 14.53 0.077 9. CR ( 1) B 8 / 60. BD*( 1) N 7 - B 8 1.02 6.86 0.075 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - N 7 1.99648 -0.67477 60(g),45(v) 2. BD ( 1) H 2 - N 7 1.99648 -0.67477 60(g) 3. BD ( 1) H 3 - N 7 1.99648 -0.67477 60(g) 4. BD ( 1) H 4 - B 8 1.99085 -0.33981 54(v),60(g) 5. BD ( 1) H 5 - B 8 1.99085 -0.33981 56(v),60(g) 6. BD ( 1) H 6 - B 8 1.99085 -0.33981 55(v),60(g) 7. BD ( 1) N 7 - B 8 1.99381 -0.59796 54(g),55(g),56(g),10(v) 14(v),18(v) 8. CR ( 1) N 7 1.99973 -14.26075 46(v),60(g) 9. CR ( 1) B 8 1.99947 -6.58909 60(g) 10. RY*( 1) H 1 0.00119 0.71998 11. RY*( 2) H 1 0.00022 2.29792 12. RY*( 3) H 1 0.00021 2.15138 13. RY*( 4) H 1 0.00001 2.96011 14. RY*( 1) H 2 0.00119 0.71999 15. RY*( 2) H 2 0.00022 2.29792 16. RY*( 3) H 2 0.00021 2.15137 17. RY*( 4) H 2 0.00001 2.96011 18. RY*( 1) H 3 0.00119 0.71999 19. RY*( 2) H 3 0.00022 2.29792 20. RY*( 3) H 3 0.00021 2.15137 21. RY*( 4) H 3 0.00001 2.96011 22. RY*( 1) H 4 0.00014 0.83238 23. RY*( 2) H 4 0.00001 2.33162 24. RY*( 3) H 4 0.00001 2.90746 25. RY*( 4) H 4 0.00001 2.30001 26. RY*( 1) H 5 0.00014 0.83238 27. RY*( 2) H 5 0.00001 2.76542 28. RY*( 3) H 5 0.00001 2.47162 29. RY*( 4) H 5 0.00001 2.30206 30. RY*( 1) H 6 0.00014 0.83238 31. RY*( 2) H 6 0.00001 2.75977 32. RY*( 3) H 6 0.00001 2.47726 33. RY*( 4) H 6 0.00001 2.30207 34. RY*( 1) N 7 0.00048 1.25772 35. RY*( 2) N 7 0.00032 2.28891 36. RY*( 3) N 7 0.00032 2.28893 37. RY*( 4) N 7 0.00003 0.95481 38. RY*( 5) N 7 0.00000 3.82321 39. RY*( 6) N 7 0.00000 2.25286 40. RY*( 7) N 7 0.00000 0.76438 41. RY*( 8) N 7 0.00000 0.76600 42. RY*( 9) N 7 0.00000 2.25122 43. RY*( 10) N 7 0.00000 2.29889 44. RY*( 1) B 8 0.00100 0.54823 45. RY*( 2) B 8 0.00100 0.54824 46. RY*( 3) B 8 0.00067 0.60728 47. RY*( 4) B 8 0.00002 0.82441 48. RY*( 5) B 8 0.00000 3.51455 49. RY*( 6) B 8 0.00000 1.95101 50. RY*( 7) B 8 0.00000 1.63177 51. RY*( 8) B 8 0.00000 1.63709 52. RY*( 9) B 8 0.00000 1.94569 53. RY*( 10) B 8 0.00000 1.83578 54. BD*( 1) H 1 - N 7 0.00812 0.41800 55. BD*( 1) H 2 - N 7 0.00812 0.41800 56. BD*( 1) H 3 - N 7 0.00812 0.41800 57. BD*( 1) H 4 - B 8 0.00206 0.48687 58. BD*( 1) H 5 - B 8 0.00206 0.48687 59. BD*( 1) H 6 - B 8 0.00206 0.48687 60. BD*( 1) N 7 - B 8 0.00526 0.26753 ------------------------------- Total Lewis 17.95499 ( 99.7499%) Valence non-Lewis 0.03580 ( 0.1989%) Rydberg non-Lewis 0.00921 ( 0.0512%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0015 -0.0014 -0.0009 18.5147 25.1666 40.9386 Low frequencies --- 266.3803 632.3737 639.9573 Diagonal vibrational polarizability: 2.5464200 2.5455291 5.0196876 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 -- 266.3705 632.3737 639.9571 Red. masses -- 1.0078 4.9919 1.0452 Frc consts -- 0.0421 1.1761 0.2522 IR Inten -- 0.0000 13.9827 3.5429 Atom AN X Y Z X Y Z X Y Z 1 1 0.45 0.00 0.00 0.00 -0.01 0.38 0.18 0.09 -0.32 2 1 -0.23 -0.39 0.00 0.00 0.00 0.35 0.16 0.12 -0.27 3 1 -0.22 0.39 0.00 0.00 0.00 0.35 0.15 0.10 0.59 4 1 0.36 0.00 0.00 0.00 -0.04 -0.28 0.13 0.06 -0.25 5 1 -0.18 0.32 0.00 0.03 0.01 -0.29 0.09 0.06 0.46 6 1 -0.18 -0.31 0.00 -0.03 0.01 -0.29 0.11 0.09 -0.21 7 7 0.00 0.00 0.00 0.00 0.00 0.36 -0.04 -0.03 0.00 8 5 0.00 0.00 0.00 0.00 0.00 -0.48 -0.02 -0.02 0.00 4 5 6 A A A Frequencies -- 640.0897 1069.2478 1069.6795 Red. masses -- 1.0453 1.3349 1.3344 Frc consts -- 0.2523 0.8992 0.8996 IR Inten -- 3.5474 40.5782 40.4916 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 0.15 -0.49 -0.13 0.00 0.03 -0.01 0.07 -0.45 2 1 -0.08 0.16 0.52 -0.09 -0.03 0.37 0.02 0.11 0.24 3 1 -0.11 0.18 -0.03 -0.08 0.02 -0.40 -0.03 0.12 0.20 4 1 -0.08 0.09 -0.39 0.17 0.00 -0.04 0.01 -0.04 0.63 5 1 -0.08 0.13 -0.03 0.07 -0.05 0.56 0.06 -0.14 -0.28 6 1 -0.05 0.11 0.41 0.07 0.06 -0.53 -0.05 -0.13 -0.34 7 7 0.03 -0.04 0.00 0.11 0.01 0.00 0.01 -0.11 0.00 8 5 0.02 -0.02 0.00 -0.14 -0.01 0.00 -0.01 0.14 0.00 7 8 9 A A A Frequencies -- 1196.7781 1203.6992 1203.7498 Red. masses -- 1.1451 1.0610 1.0609 Frc consts -- 0.9663 0.9058 0.9057 IR Inten -- 108.6372 3.7132 3.5882 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 0.01 0.00 -0.02 -0.01 0.00 -0.01 2 1 0.00 0.00 -0.02 0.00 -0.01 0.02 -0.01 -0.01 -0.01 3 1 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 0.02 4 1 0.00 -0.16 0.53 -0.41 -0.12 0.26 0.63 -0.08 0.17 5 1 0.17 0.06 0.55 -0.36 0.66 0.04 -0.13 -0.03 -0.26 6 1 -0.17 0.06 0.55 0.27 0.24 -0.23 0.28 0.61 0.14 7 7 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 8 5 0.00 0.00 -0.11 0.04 -0.06 0.00 -0.06 -0.04 0.00 10 11 12 A A A Frequencies -- 1329.9907 1676.4758 1676.6220 Red. masses -- 1.1793 1.0556 1.0555 Frc consts -- 1.2290 1.7480 1.7481 IR Inten -- 113.6567 27.5684 27.5185 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.21 0.53 -0.03 -0.15 0.29 0.75 -0.01 0.01 2 1 -0.18 0.11 0.53 0.39 0.50 -0.16 0.09 0.41 0.24 3 1 0.18 0.11 0.53 -0.39 0.54 -0.13 0.06 -0.37 -0.25 4 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 5 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.01 6 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.01 -0.01 7 7 0.00 0.00 -0.11 0.00 -0.06 0.00 -0.06 0.00 0.00 8 5 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 13 14 15 A A A Frequencies -- 2470.4030 2530.3770 2530.4553 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6742 4.2160 4.2165 IR Inten -- 67.2527 231.2945 231.3655 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 2 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 3 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 4 1 0.00 0.56 0.15 0.00 0.78 0.21 -0.01 -0.01 0.00 5 1 -0.48 -0.28 0.15 0.35 0.19 -0.11 0.58 0.34 -0.19 6 1 0.48 -0.28 0.15 -0.34 0.18 -0.11 0.58 -0.35 0.19 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 -0.04 0.00 -0.10 0.00 -0.10 0.00 0.00 16 17 18 A A A Frequencies -- 3462.5307 3579.3939 3579.3973 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2546 8.2437 8.2438 IR Inten -- 2.5095 27.9234 27.9222 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.55 0.18 -0.01 0.62 0.23 -0.02 -0.44 -0.16 2 1 0.47 -0.28 0.18 0.05 -0.05 0.03 0.66 -0.38 0.28 3 1 -0.48 -0.27 0.18 0.61 0.34 -0.26 0.27 0.17 -0.12 4 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 7 0.00 0.00 -0.04 -0.05 -0.07 0.00 -0.07 0.05 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 5 and mass 11.00931 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56485 103.13248 103.13250 X 0.00002 0.00000 1.00000 Y 0.00437 0.99999 0.00000 Z 0.99999 -0.00437 -0.00002 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52593 0.83983 0.83983 Rotational constants (GHZ): 73.46844 17.49925 17.49925 Zero-point vibrational energy 183971.2 (Joules/Mol) 43.97018 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 383.25 909.84 920.75 920.95 1538.41 (Kelvin) 1539.03 1721.89 1731.85 1731.93 1913.56 2412.07 2412.28 3554.35 3640.64 3640.76 4981.80 5149.94 5149.95 Zero-point correction= 0.070071 (Hartree/Particle) Thermal correction to Energy= 0.073910 Thermal correction to Enthalpy= 0.074854 Thermal correction to Gibbs Free Energy= 0.046575 Sum of electronic and zero-point Energies= -83.154620 Sum of electronic and thermal Energies= -83.150781 Sum of electronic and thermal Enthalpies= -83.149836 Sum of electronic and thermal Free Energies= -83.178115 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.379 12.002 59.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.602 6.040 3.088 Vibration 1 0.672 1.735 1.620 Q Log10(Q) Ln(Q) Total Bot 0.377469D-21 -21.423119 -49.328555 Total V=0 0.641521D+11 10.807211 24.884523 Vib (Bot) 0.958823D-32 -32.018261 -73.724771 Vib (Bot) 1 0.726872D+00 -0.138542 -0.319006 Vib (V=0) 0.162955D+01 0.212069 0.488306 Vib (V=0) 1 0.138224D+01 0.140583 0.323703 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578627D+04 3.762399 8.663244 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000065375 -0.000102327 -0.000000045 2 1 0.000054234 0.000049258 0.000089162 3 1 0.000055252 0.000048060 -0.000089795 4 1 -0.000045296 0.000116607 0.000000461 5 1 -0.000045270 -0.000054144 0.000099411 6 1 -0.000044507 -0.000054395 -0.000098516 7 7 -0.000083159 0.000011649 0.000000869 8 5 0.000043370 -0.000014708 -0.000001547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116607 RMS 0.000063179 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 0.01763 0.01764 0.04248 0.05834 Eigenvalues --- 0.05837 0.08907 0.08910 0.12363 0.14025 Eigenvalues --- 0.14030 0.19821 0.30438 0.50807 0.50815 Eigenvalues --- 0.61184 0.94697 0.94699 Angle between quadratic step and forces= 49.25 degrees. Linear search not attempted -- first point. TrRot= -0.000005 -0.000015 -0.000001 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.07266 0.00007 0.00000 0.00084 0.00084 -2.07182 Y1 1.79667 -0.00010 0.00000 -0.00010 -0.00011 1.79656 Z1 -0.00236 0.00000 0.00000 0.00008 0.00008 -0.00228 X2 -2.07264 0.00005 0.00000 0.00050 0.00049 -2.07215 Y2 -0.90038 0.00005 0.00000 0.00015 0.00014 -0.90024 Z2 -1.55479 0.00009 0.00000 0.00010 0.00010 -1.55469 X3 -2.07264 0.00006 0.00000 0.00052 0.00051 -2.07213 Y3 -0.89630 0.00005 0.00000 0.00001 -0.00001 -0.89631 Z3 1.55714 -0.00009 0.00000 -0.00018 -0.00018 1.55696 X4 2.34656 -0.00005 0.00000 -0.00042 -0.00043 2.34613 Y4 -2.21284 0.00012 0.00000 0.00048 0.00046 -2.21238 Z4 0.00292 0.00000 0.00000 0.00008 0.00008 0.00299 X5 2.34657 -0.00005 0.00000 -0.00065 -0.00065 2.34592 Y5 1.10389 -0.00005 0.00000 -0.00022 -0.00024 1.10366 Z5 -1.91783 0.00010 0.00000 0.00041 0.00041 -1.91743 X6 2.34657 -0.00004 0.00000 -0.00065 -0.00065 2.34592 Y6 1.10894 -0.00005 0.00000 -0.00012 -0.00013 1.10881 Z6 1.91492 -0.00010 0.00000 -0.00047 -0.00047 1.91445 X7 -1.38189 -0.00008 0.00000 0.00022 0.00021 -1.38168 Y7 0.00000 0.00001 0.00000 -0.00003 -0.00005 -0.00004 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 1.77030 0.00004 0.00000 -0.00033 -0.00033 1.76997 Y8 0.00000 -0.00001 0.00000 -0.00005 -0.00007 -0.00007 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.000837 0.001800 YES RMS Displacement 0.000363 0.001200 YES Predicted change in Energy=-1.795451D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-023|Freq|RB3LYP|6-31G(d,p)|B1H6N1|TPD17 |09-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivi ty||NH3BH3freq||0,1|H,-1.096802,0.950757,-0.001247|H,-1.096793,-0.4764 61,-0.822758|H,-1.096795,-0.474301,0.824004|H,1.241745,-1.170986,0.001 543|H,1.241752,0.584155,-1.014873|H,1.241753,0.586827,1.01333|N,-0.731 267,0.000001,0.|B,0.936801,0.000001,0.||Version=EM64W-G09RevD.01|State =1-A|HF=-83.2246905|RMSD=6.477e-009|RMSF=6.318e-005|ZeroPoint=0.070070 9|Thermal=0.0739099|Dipole=-2.1894984,0.0000025,0.0000008|DipoleDeriv= 0.1660348,0.0605489,-0.0000774,0.0372344,0.1719024,0.0000421,-0.000049 1,0.0000435,0.2038108,0.1660465,-0.0303484,-0.0524054,-0.018651,0.1957 928,-0.0138372,-0.0322182,-0.0138264,0.1799207,0.1660458,-0.0302083,0. 052486,-0.0185677,0.1958623,0.0137945,0.0322668,0.0137827,0.1798498,-0 .1965027,-0.0137963,0.0000214,0.0880733,-0.4051344,0.0003948,-0.000113 2,0.0003999,-0.1045448,-0.1964532,0.0069342,-0.0120092,-0.0439024,-0.1 793794,0.129928,0.0762829,0.1299261,-0.33038,-0.1964527,0.0069652,0.01 19862,-0.0441023,-0.1800599,-0.1303263,-0.0761676,-0.1303273,-0.329692 9,-0.6927144,0.0000534,-0.000001,-0.0000085,-0.1986474,-0.0000006,-0.0 000012,-0.0000021,-0.1986145,0.7839958,-0.0001487,-0.0000006,-0.000075 7,0.3996636,0.0000048,-0.0000005,0.0000036,0.3996507|Polar=22.9538493, -0.0003934,24.1097554,-0.0000098,-0.0000176,24.1104742|PG=C01 [X(B1H6N 1)]|NImag=0||0.08774014,-0.12833745,0.40259503,0.00016788,-0.00045036, 0.05919777,0.00306911,0.00762437,0.01387165,0.08774270,-0.01582459,-0. 01464001,-0.03192611,0.06425038,0.14547832,0.00037722,0.00283855,0.002 25604,0.11104267,0.14891294,0.31637885,0.00307077,0.00759037,-0.013892 66,0.00304991,0.00821583,-0.01354318,0.08773523,-0.01582694,-0.0145639 0,0.03196947,0.00825155,0.01061914,-0.01742697,0.06396035,0.14469327,- 0.00033549,-0.00279337,0.00217901,0.01352140,0.01733896,-0.02301014,-0 .11121120,-0.14846136,0.31716087,-0.00667636,-0.00002963,0.00000005,0. 00191628,0.00033274,0.00058358,0.00191731,0.00033196,-0.00058440,0.050 26235,-0.00132046,0.00165512,-0.00000106,0.00090003,-0.00047158,0.0003 4571,0.00089837,-0.00047309,-0.00034431,-0.04800983,0.20892826,0.00000 178,-0.00000100,0.00081775,0.00069866,0.00018335,-0.00015541,-0.000700 82,-0.00018303,-0.00015419,0.00006310,-0.00023495,0.03137968,0.0019264 0,-0.00065587,0.00001507,0.00191587,0.00032507,0.00056905,-0.00667804, 0.00001451,-0.00002403,0.00436199,0.00229795,-0.00505610,0.05020875,-0 .00106604,-0.00000989,0.00008447,0.00016886,-0.00046302,0.00017893,0.0 0065721,0.00102534,-0.00036146,-0.00553389,-0.00789451,0.01634175,0.02 392649,0.07558285,0.00041795,-0.00007732,-0.00062741,0.00113501,0.0003 5140,-0.00016715,-0.00114165,-0.00036150,0.00144655,-0.00052379,0.0009 2929,0.00202222,-0.04163317,-0.07673507,0.16477658,0.00192679,-0.00065 517,-0.00001328,-0.00667828,0.00001457,0.00002400,0.00191448,0.0003228 7,-0.00057048,0.00436321,0.00231163,0.00504880,0.00436548,0.00323132,0 .00452431,0.05021907,-0.00106638,-0.00001000,-0.00008616,0.00066014,0. 00102742,0.00036237,0.00016489,-0.00046443,-0.00017819,-0.00552982,-0. 00793921,-0.01631769,0.00321910,0.00701805,0.00766987,0.02403035,0.075 98889,-0.00041432,0.00007568,-0.00062735,0.00113981,0.00036248,0.00144 463,-0.00113494,-0.00035030,-0.00016538,0.00053797,-0.00090301,0.00206 826,-0.00453238,-0.00772311,-0.01288042,0.04157173,0.07696737,0.164374 78,-0.08620843,0.11177120,-0.00014387,-0.08616711,-0.05595591,-0.09671 509,-0.08615999,-0.05570154,0.09686278,-0.01413980,0.00155570,-0.00000 389,-0.01413118,-0.00077909,0.00135365,-0.01412926,-0.00078282,-0.0013 5143,0.35755485,0.14020674,-0.37699484,0.00041103,-0.07020031,-0.14258 934,-0.13575523,-0.06988660,-0.14187192,0.13534247,0.02545490,0.000379 72,0.00000099,-0.01270540,0.00041083,0.00002012,-0.01276331,0.00041054 ,-0.00002120,-0.00016558,0.71362170,-0.00018339,0.00040980,-0.06391534 ,-0.12129317,-0.13575410,-0.29840543,0.12147797,0.13534296,-0.29911823 ,-0.00003314,-0.00000019,0.00041725,0.02207514,0.00002699,0.00038588,- 0.02204123,-0.00002714,0.00038626,-0.00000352,0.00000114,0.71362620,-0 .00484842,0.00269218,-0.00000484,-0.00484849,-0.00135809,-0.00233824,- 0.00484967,-0.00135277,0.00234141,-0.04200499,0.04136662,-0.00005153,- 0.04196926,-0.02060486,0.03586769,-0.04198149,-0.02069546,-0.03581644, -0.05661908,0.00005956,0.00000135,0.19712139,0.02323511,0.00196849,-0. 00000129,-0.01165502,0.00103907,0.00054368,-0.01160042,0.00103559,-0.0 0054273,0.03298357,-0.19418471,0.00021058,-0.01642185,-0.07566964,0.06 820321,-0.01649226,-0.07603126,-0.06840790,0.00005805,-0.05336669,0.00 000054,-0.00010718,0.39520916,-0.00003164,-0.00000199,0.00071953,-0.02 011603,0.00053108,0.00165860,0.02014648,-0.00052928,0.00166151,-0.0000 4336,0.00020853,-0.03639557,0.02858641,0.06818751,-0.15495625,-0.02854 384,-0.06839044,-0.15460077,0.00000137,0.00000069,-0.05337659,0.000000 60,-0.00000610,0.39528954||-0.00006538,0.00010233,0.00000005,-0.000054 23,-0.00004926,-0.00008916,-0.00005525,-0.00004806,0.00008979,0.000045 30,-0.00011661,-0.00000046,0.00004527,0.00005414,-0.00009941,0.0000445 1,0.00005440,0.00009852,0.00008316,-0.00001165,-0.00000087,-0.00004337 ,0.00001471,0.00000155|||@ ART, GLORY, FREEDOM FAIL, BUT NATURE STILL IS FAIR. -- BYRON Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 15:02:22 2019.