Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5928. 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. 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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=H:\Year 2 Inorganic Lab\FG_NH3BH3_freq.chk Default route: MaxDisk=10GB ------------------------------------------------------ # freq b3lyp/6-31g(d) 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=1,11=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; ------------------------ BH3NH3 frequency and MOs ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.24176 0.16166 -1.16139 H -1.24176 -1.08662 0.44069 H -1.24176 0.92496 0.7207 H 1.09989 -0.13116 0.9423 H 1.09989 -0.75048 -0.58474 H 1.09989 0.88163 -0.35757 N 0.73129 0. 0. B -0.93869 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 -1.241760 0.161660 -1.161387 2 1 0 -1.241755 -1.086623 0.440691 3 1 0 -1.241757 0.924962 0.720697 4 1 0 1.099892 -0.131159 0.942298 5 1 0 1.099891 -0.750475 -0.584736 6 1 0 1.099892 0.881633 -0.357565 7 7 0 0.731290 0.000000 0.000000 8 5 0 -0.938686 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.030976 0.000000 3 H 2.030978 2.030979 0.000000 4 H 3.161419 2.578339 2.578336 0.000000 5 H 2.578342 2.578333 3.161417 1.647843 0.000000 6 H 2.578338 3.161417 2.578342 1.647844 1.647842 7 N 2.295186 2.295183 2.295185 1.020292 1.020292 8 B 1.211118 1.211119 1.211120 2.249651 2.249650 6 7 8 6 H 0.000000 7 N 1.020293 0.000000 8 B 2.249651 1.669976 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 1.160609 0.062501 1.251400 2 1 0 -0.550237 1.150836 1.135662 3 1 0 -0.642533 -0.869455 1.322165 4 1 0 -0.940869 -0.059243 -1.107315 5 1 0 0.522114 0.696910 -1.164732 6 1 0 0.447243 -0.942261 -1.013415 7 7 0 0.006313 -0.067506 -0.728140 8 5 0 -0.008103 0.086651 0.934643 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3093917 17.4586903 17.4586882 Standard basis: 6-31G(d) (6D, 7F) There are 42 symmetry adapted cartesian basis functions of A symmetry. There are 42 symmetry adapted basis functions of A symmetry. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.3851975832 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= 42 RedAO= T EigKep= 8.81D-03 NBF= 42 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 42 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=1293534. 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) = -83.2132078606 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 42 NBasis= 42 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 42 NOA= 9 NOB= 9 NVA= 33 NVB= 33 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=1269762. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.10D-15 3.70D-09 XBig12= 1.36D+01 1.87D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.10D-15 3.70D-09 XBig12= 1.32D-01 1.13D-01. 24 vectors produced by pass 2 Test12= 1.10D-15 3.70D-09 XBig12= 1.10D-04 3.42D-03. 24 vectors produced by pass 3 Test12= 1.10D-15 3.70D-09 XBig12= 7.24D-08 8.99D-05. 24 vectors produced by pass 4 Test12= 1.10D-15 3.70D-09 XBig12= 5.25D-11 2.47D-06. 5 vectors produced by pass 5 Test12= 1.10D-15 3.70D-09 XBig12= 1.61D-14 4.03D-08. InvSVY: IOpt=1 It= 1 EMax= 3.11D-15 Solved reduced A of dimension 125 with 27 vectors. Isotropic polarizability for W= 0.000000 23.30 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41376 -6.67488 -0.94750 -0.54901 -0.54901 Alpha occ. eigenvalues -- -0.50375 -0.34656 -0.26742 -0.26742 Alpha virt. eigenvalues -- 0.02746 0.10450 0.10450 0.18584 0.22183 Alpha virt. eigenvalues -- 0.22183 0.24950 0.46005 0.46006 0.48431 Alpha virt. eigenvalues -- 0.66523 0.66523 0.67357 0.80300 0.83851 Alpha virt. eigenvalues -- 0.83851 0.90172 0.97196 0.97196 1.01083 Alpha virt. eigenvalues -- 1.30851 1.30851 1.44256 1.68968 1.77005 Alpha virt. eigenvalues -- 1.77005 1.89999 1.89999 2.32385 2.32386 Alpha virt. eigenvalues -- 2.38857 3.55007 3.76301 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41376 -6.67488 -0.94750 -0.54901 -0.54901 1 1 H 1S 0.00004 -0.00071 0.00699 0.01948 0.00567 2 2S 0.00009 0.00488 0.00416 0.01807 0.00526 3 2 H 1S 0.00004 -0.00071 0.00699 -0.01465 0.01404 4 2S 0.00009 0.00488 0.00415 -0.01359 0.01302 5 3 H 1S 0.00004 -0.00071 0.00699 -0.00483 -0.01970 6 2S 0.00009 0.00488 0.00415 -0.00448 -0.01828 7 4 H 1S 0.00026 0.00003 0.13143 -0.25917 -0.07537 8 2S -0.00037 0.00133 0.00217 -0.13331 -0.03877 9 5 H 1S 0.00026 0.00003 0.13143 0.06431 0.26214 10 2S -0.00037 0.00133 0.00217 0.03308 0.13483 11 6 H 1S 0.00026 0.00003 0.13143 0.19486 -0.18677 12 2S -0.00037 0.00133 0.00217 0.10023 -0.09606 13 7 N 1S 0.99262 -0.00008 -0.20249 0.00000 0.00000 14 2S 0.03477 0.00005 0.43052 0.00000 0.00000 15 2PX 0.00001 0.00000 0.00062 0.47216 0.16092 16 2PY -0.00008 -0.00004 -0.00658 -0.15986 0.47029 17 2PZ -0.00083 -0.00043 -0.07095 0.01891 -0.04220 18 3S 0.00457 0.00147 0.43377 0.00001 0.00000 19 3PX 0.00000 -0.00002 0.00036 0.25882 0.08821 20 3PY 0.00004 0.00017 -0.00384 -0.08763 0.25780 21 3PZ 0.00042 0.00183 -0.04146 0.01037 -0.02313 22 4XX -0.00839 0.00004 0.00850 -0.01474 -0.00281 23 4YY -0.00839 0.00004 0.00841 0.01628 -0.00091 24 4ZZ -0.00851 -0.00056 -0.00289 -0.00154 0.00372 25 4XY 0.00000 0.00000 0.00001 -0.00569 0.01681 26 4XZ 0.00000 0.00001 0.00011 -0.02387 -0.00985 27 4YZ -0.00001 -0.00006 -0.00122 0.00642 -0.02391 28 8 B 1S -0.00001 0.99299 -0.02710 0.00000 0.00000 29 2S -0.00017 0.05620 0.03351 0.00000 0.00000 30 2PX 0.00000 0.00001 0.00037 0.04424 0.01508 31 2PY -0.00002 -0.00012 -0.00393 -0.01498 0.04407 32 2PZ -0.00019 -0.00129 -0.04237 0.00177 -0.00396 33 3S -0.00085 -0.02574 0.00449 -0.00001 0.00000 34 3PX 0.00000 -0.00001 0.00000 -0.00368 -0.00126 35 3PY 0.00003 0.00013 0.00000 0.00125 -0.00367 36 3PZ 0.00030 0.00141 0.00003 -0.00015 0.00033 37 4XX 0.00001 -0.00890 -0.00218 0.00087 0.00018 38 4YY 0.00001 -0.00890 -0.00203 -0.00046 -0.00109 39 4ZZ 0.00046 -0.00926 0.01469 -0.00041 0.00091 40 4XY 0.00000 0.00000 -0.00002 -0.00038 -0.00104 41 4XZ 0.00000 0.00000 -0.00017 -0.00585 -0.00191 42 4YZ 0.00005 -0.00004 0.00181 0.00204 -0.00577 6 7 8 9 10 O O O O V Eigenvalues -- -0.50375 -0.34656 -0.26742 -0.26742 0.02746 1 1 H 1S 0.09925 -0.13634 0.03669 0.26870 0.01763 2 2S 0.07255 -0.13967 0.04168 0.30531 -0.10567 3 2 H 1S 0.09925 -0.13634 0.21436 -0.16612 0.01763 4 2S 0.07255 -0.13967 0.24356 -0.18875 -0.10565 5 3 H 1S 0.09925 -0.13634 -0.25105 -0.10258 0.01763 6 2S 0.07255 -0.13967 -0.28525 -0.11655 -0.10565 7 4 H 1S -0.06500 -0.04146 0.00891 0.06528 -0.06915 8 2S -0.02729 -0.05839 0.00946 0.06929 -0.85026 9 5 H 1S -0.06500 -0.04146 -0.06099 -0.02492 -0.06915 10 2S -0.02729 -0.05839 -0.06474 -0.02645 -0.85024 11 6 H 1S -0.06500 -0.04146 0.05208 -0.04036 -0.06915 12 2S -0.02729 -0.05839 0.05528 -0.04284 -0.85027 13 7 N 1S -0.01354 -0.05096 0.00000 0.00000 -0.13035 14 2S 0.02684 0.12151 0.00000 0.00000 0.20020 15 2PX -0.00338 -0.00327 -0.01276 -0.06967 0.00144 16 2PY 0.03615 0.03498 -0.06939 0.01265 -0.01539 17 2PZ 0.38990 0.37735 0.00632 -0.00177 -0.16595 18 3S 0.05337 0.23319 0.00000 0.00001 1.77439 19 3PX -0.00228 -0.00234 -0.00442 -0.02413 0.00275 20 3PY 0.02443 0.02506 -0.02403 0.00438 -0.02945 21 3PZ 0.26354 0.27030 0.00219 -0.00061 -0.31757 22 4XX -0.00235 0.00224 0.00018 0.00488 -0.03133 23 4YY -0.00233 0.00210 0.00235 -0.00555 -0.03128 24 4ZZ -0.00022 -0.01382 -0.00254 0.00067 -0.02579 25 4XY 0.00000 0.00001 -0.00575 0.00179 -0.00001 26 4XZ -0.00002 0.00016 0.00353 0.01621 -0.00006 27 4YZ 0.00023 -0.00172 0.01596 -0.00235 0.00059 28 8 B 1S -0.15966 0.09565 0.00000 0.00000 -0.01391 29 2S 0.23905 -0.15988 0.00000 0.00000 0.01814 30 2PX 0.00060 0.00202 0.06817 0.37218 -0.00101 31 2PY -0.00644 -0.02162 0.37066 -0.06759 0.01077 32 2PZ -0.06945 -0.23319 -0.03377 0.00949 0.11618 33 3S 0.14525 -0.16348 0.00000 -0.00001 0.22305 34 3PX 0.00004 0.00041 0.03001 0.16381 -0.00186 35 3PY -0.00042 -0.00433 0.16313 -0.02975 0.02000 36 3PZ -0.00460 -0.04674 -0.01486 0.00418 0.21577 37 4XX 0.00517 -0.02295 0.00104 0.02356 -0.00102 38 4YY 0.00522 -0.02251 0.00010 -0.02368 -0.00105 39 4ZZ 0.00990 0.02917 -0.00114 0.00013 -0.00426 40 4XY 0.00000 -0.00005 -0.02715 0.00194 0.00000 41 4XZ -0.00005 -0.00052 0.00390 0.00753 0.00003 42 4YZ 0.00051 0.00558 0.00720 0.00120 -0.00035 11 12 13 14 15 V V V V V Eigenvalues -- 0.10450 0.10450 0.18584 0.22183 0.22183 1 1 H 1S -0.00729 0.00304 -0.04497 -0.10317 0.00611 2 2S 0.02287 -0.00954 -0.30968 -1.90162 0.11252 3 2 H 1S 0.00627 0.00479 -0.04496 0.04630 -0.09240 4 2S -0.01969 -0.01502 -0.30961 0.85345 -1.70325 5 3 H 1S 0.00101 -0.00783 -0.04496 0.05688 0.08630 6 2S -0.00319 0.02457 -0.30958 1.04842 1.59060 7 4 H 1S 0.13178 -0.05492 0.04215 0.05670 -0.00336 8 2S 1.45510 -0.60644 0.43212 0.10981 -0.00651 9 5 H 1S -0.01832 0.14158 0.04215 -0.03126 -0.04742 10 2S -0.20235 1.56339 0.43211 -0.06055 -0.09185 11 6 H 1S -0.11345 -0.08666 0.04215 -0.02544 0.05078 12 2S -1.25275 -0.95692 0.43211 -0.04927 0.09834 13 7 N 1S 0.00000 0.00000 -0.02541 0.00000 0.00000 14 2S 0.00000 0.00000 0.04838 0.00000 0.00000 15 2PX 0.37886 -0.17852 -0.00287 -0.00496 0.00007 16 2PY -0.17746 -0.37740 0.03068 -0.00007 -0.00494 17 2PZ 0.01973 0.03344 0.33093 -0.00004 0.00045 18 3S 0.00000 -0.00002 0.20234 0.00003 -0.00002 19 3PX 0.91243 -0.42993 -0.00705 -0.18307 0.00250 20 3PY -0.42738 -0.90890 0.07539 -0.00263 -0.18230 21 3PZ 0.04754 0.08054 0.81318 -0.00134 0.01690 22 4XX 0.01024 -0.00322 0.00549 -0.00335 0.00043 23 4YY -0.00996 0.00353 0.00516 0.00289 0.00512 24 4ZZ -0.00028 -0.00031 -0.03340 0.00046 -0.00555 25 4XY 0.00349 0.01181 0.00004 0.00369 0.00291 26 4XZ -0.00237 -0.00011 0.00039 0.03454 -0.00074 27 4YZ 0.00210 0.00187 -0.00416 0.00023 0.03425 28 8 B 1S 0.00000 0.00000 0.03367 0.00001 -0.00001 29 2S 0.00000 0.00000 -0.01947 0.00000 0.00000 30 2PX 0.02960 -0.01394 -0.00312 0.30724 -0.00420 31 2PY -0.01386 -0.02948 0.03351 0.00442 0.30594 32 2PZ 0.00154 0.00261 0.36149 0.00224 -0.02841 33 3S 0.00001 0.00000 -0.19488 -0.00018 0.00011 34 3PX -0.12688 0.05980 -0.01186 1.90310 -0.02600 35 3PY 0.05943 0.12638 0.12743 0.02741 1.89502 36 3PZ -0.00661 -0.01120 1.37434 0.01393 -0.17592 37 4XX 0.00483 -0.00153 -0.01396 -0.01796 0.00274 38 4YY -0.00431 0.00234 -0.01376 0.01797 -0.00476 39 4ZZ -0.00053 -0.00081 0.00843 -0.00002 0.00202 40 4XY 0.00120 0.00565 -0.00002 0.00194 0.02100 41 4XZ -0.00545 0.00200 -0.00023 -0.01341 -0.00174 42 4YZ 0.00300 0.00517 0.00240 -0.00210 -0.01231 16 17 18 19 20 V V V V V Eigenvalues -- 0.24950 0.46005 0.46006 0.48431 0.66523 1 1 H 1S 0.00091 -0.25308 0.01710 -0.08874 -0.11850 2 2S -1.37720 -0.06242 0.00422 0.06368 0.59088 3 2 H 1S 0.00091 0.11173 -0.22773 -0.08873 0.11600 4 2S -1.37701 0.02755 -0.05618 0.06369 -0.57882 5 3 H 1S 0.00091 0.14136 0.21062 -0.08874 0.00242 6 2S -1.37709 0.03487 0.05196 0.06368 -0.01230 7 4 H 1S -0.00515 0.14786 -0.01000 -0.11525 0.63376 8 2S -0.03708 0.14623 -0.00988 0.13669 -0.21010 9 5 H 1S -0.00515 -0.08258 -0.12305 -0.11525 -0.01307 10 2S -0.03708 -0.08167 -0.12169 0.13669 0.00434 11 6 H 1S -0.00516 -0.06528 0.13304 -0.11526 -0.62061 12 2S -0.03708 -0.06455 0.13158 0.13668 0.20577 13 7 N 1S 0.04507 0.00000 0.00000 0.00993 0.00000 14 2S -0.07662 0.00000 0.00000 -0.16292 -0.00003 15 2PX 0.00077 0.05346 -0.00118 0.00054 -0.32731 16 2PY -0.00820 0.00122 0.05323 -0.00579 0.19999 17 2PZ -0.08844 0.00035 -0.00495 -0.06245 -0.02148 18 3S -0.60009 0.00000 0.00001 0.51076 -0.00001 19 3PX 0.00463 -0.01188 0.00026 0.00128 1.03638 20 3PY -0.04957 -0.00028 -0.01183 -0.01360 -0.63326 21 3PZ -0.53474 -0.00008 0.00110 -0.14664 0.06784 22 4XX -0.00362 0.02287 -0.00369 -0.07671 0.13635 23 4YY -0.00324 -0.02286 0.00621 -0.07510 -0.14377 24 4ZZ 0.04101 -0.00001 -0.00252 0.11210 0.00741 25 4XY -0.00004 -0.00273 -0.02675 -0.00017 0.07723 26 4XZ -0.00044 0.01679 0.00208 -0.00189 0.07159 27 4YZ 0.00478 0.00279 0.01534 0.02021 -0.03123 28 8 B 1S -0.19483 0.00000 0.00000 -0.00430 -0.00001 29 2S 0.29413 0.00001 0.00000 0.19573 -0.00014 30 2PX 0.00020 -1.01780 0.02242 0.00978 0.19998 31 2PY -0.00191 -0.02314 -1.01347 -0.10464 -0.12220 32 2PZ -0.02051 -0.00667 0.09414 -1.12884 0.01306 33 3S 3.13291 -0.00001 0.00000 -0.33360 0.00031 34 3PX 0.00046 1.34696 -0.02967 -0.01089 -0.93526 35 3PY -0.00399 0.03063 1.34126 0.11650 0.57149 36 3PZ -0.04247 0.00884 -0.12459 1.25683 -0.06103 37 4XX 0.03866 -0.05316 0.00854 -0.00872 0.02984 38 4YY 0.03863 0.05300 -0.01233 -0.00842 -0.01641 39 4ZZ 0.03508 0.00016 0.00378 0.02704 -0.01346 40 4XY 0.00000 0.00751 0.06182 -0.00003 0.00283 41 4XZ 0.00004 -0.02604 -0.00510 -0.00036 -0.11743 42 4YZ -0.00038 -0.00617 -0.02285 0.00383 0.07356 21 22 23 24 25 V V V V V Eigenvalues -- 0.66523 0.67357 0.80300 0.83851 0.83851 1 1 H 1S -0.06560 -0.21857 -0.29159 0.05709 0.09786 2 2S 0.32701 -0.57949 -0.39415 -0.03095 -0.05309 3 2 H 1S -0.06984 -0.21860 -0.29159 -0.11328 0.00050 4 2S 0.34816 -0.57931 -0.39415 0.06147 -0.00028 5 3 H 1S 0.13536 -0.21861 -0.29158 0.05622 -0.09837 6 2S -0.67539 -0.57925 -0.39416 -0.03048 0.05336 7 4 H 1S 0.35079 0.19666 -0.55460 0.27821 0.47695 8 2S -0.11629 0.03989 0.07335 -0.76943 -1.31915 9 5 H 1S -0.72419 0.19690 -0.55461 0.27396 -0.47939 10 2S 0.24011 0.03980 0.07335 -0.75769 1.32593 11 6 H 1S 0.37348 0.19684 -0.55462 -0.55213 0.00245 12 2S -0.12381 0.03983 0.07340 1.52714 -0.00678 13 7 N 1S 0.00000 0.02708 -0.03644 0.00000 0.00000 14 2S -0.00003 -0.15318 0.47021 0.00000 0.00001 15 2PX -0.20111 0.00614 -0.00027 0.44703 0.85326 16 2PY -0.32609 -0.06491 0.00301 -0.84930 0.44581 17 2PZ 0.02839 -0.70034 0.03267 0.08261 -0.03393 18 3S -0.00001 -0.22986 -1.04159 0.00000 -0.00002 19 3PX 0.63679 -0.00896 0.00840 -0.66658 -1.27234 20 3PY 1.03250 0.09330 -0.08987 1.26643 -0.66477 21 3PZ -0.09006 1.00685 -0.96972 -0.12315 0.05060 22 4XX 0.05981 0.02650 0.01952 0.05250 0.07344 23 4YY -0.04795 0.02544 0.02057 -0.06322 -0.06826 24 4ZZ -0.01187 -0.10412 0.14393 0.01071 -0.00518 25 4XY -0.15433 0.00013 -0.00011 0.08950 -0.05498 26 4XZ 0.06246 0.00129 -0.00124 0.02778 0.07369 27 4YZ 0.08089 -0.01399 0.01332 -0.06000 0.04229 28 8 B 1S -0.00001 -0.10246 -0.07104 0.00000 0.00000 29 2S -0.00013 -1.02015 -0.98223 0.00003 -0.00001 30 2PX 0.12288 0.00009 -0.00218 0.02696 0.05146 31 2PY 0.19923 -0.00155 0.02332 -0.05122 0.02688 32 2PZ -0.01741 -0.01666 0.25157 0.00498 -0.00205 33 3S 0.00029 2.31475 2.92472 -0.00009 0.00002 34 3PX -0.57466 -0.00350 0.00629 -0.00977 -0.01865 35 3PY -0.93174 0.03992 -0.06730 0.01857 -0.00974 36 3PZ 0.08146 0.43015 -0.72585 -0.00178 0.00074 37 4XX 0.01343 -0.02426 -0.08966 0.01507 0.02116 38 4YY -0.03094 -0.02571 -0.08760 -0.01419 -0.02130 39 4ZZ 0.01747 -0.19671 0.15243 -0.00087 0.00014 40 4XY -0.03792 0.00016 -0.00022 0.02403 -0.01763 41 4XZ -0.06853 0.00176 -0.00243 -0.00431 -0.00242 42 4YZ -0.11405 -0.01846 0.02592 0.00597 -0.00010 26 27 28 29 30 V V V V V Eigenvalues -- 0.90172 0.97196 0.97196 1.01083 1.30851 1 1 H 1S -0.13161 -0.83163 0.07815 0.58524 0.00603 2 2S -0.64718 1.68256 -0.15811 -1.56619 -0.00774 3 2 H 1S -0.13161 0.48351 0.68115 0.58522 -0.09272 4 2S -0.64718 -0.97824 -1.37811 -1.56614 0.11899 5 3 H 1S -0.13161 0.34815 -0.75930 0.58523 0.08669 6 2S -0.64718 -0.70439 1.53621 -1.56614 -0.11126 7 4 H 1S 0.24319 -0.10876 0.01022 -0.12674 -0.01066 8 2S -1.07145 -0.32217 0.03028 0.09863 -0.00791 9 5 H 1S 0.24319 0.04553 -0.09930 -0.12675 -0.15339 10 2S -1.07145 0.13488 -0.29415 0.09862 -0.11384 11 6 H 1S 0.24318 0.06323 0.08908 -0.12674 0.16406 12 2S -1.07142 0.18731 0.26387 0.09862 0.12175 13 7 N 1S 0.01511 0.00000 0.00000 -0.01039 0.00000 14 2S -0.84961 0.00001 0.00000 0.34073 0.00001 15 2PX -0.00583 0.16574 -0.02321 -0.00059 0.00094 16 2PY 0.06239 -0.02298 -0.16505 0.00626 -0.07379 17 2PZ 0.67306 0.00357 0.01510 0.06756 0.00685 18 3S 1.55067 -0.00003 -0.00001 -0.96121 -0.00002 19 3PX 0.01543 -0.45789 0.06413 0.00275 -0.00627 20 3PY -0.16505 0.06349 0.45600 -0.02937 0.49348 21 3PZ -1.78040 -0.00985 -0.04172 -0.31676 -0.04581 22 4XX -0.10132 -0.06576 0.00031 0.06080 -0.04131 23 4YY -0.10185 0.06288 -0.01030 0.06023 -0.02604 24 4ZZ -0.16365 0.00288 0.00998 -0.00640 0.06736 25 4XY 0.00006 0.00561 -0.07481 0.00006 -0.31178 26 4XZ 0.00062 0.06199 -0.00191 0.00067 0.03380 27 4YZ -0.00667 -0.01544 -0.06246 -0.00719 -0.41759 28 8 B 1S -0.07508 0.00000 0.00000 0.02228 0.00000 29 2S -1.27172 -0.00002 0.00000 -1.65406 0.00000 30 2PX 0.00002 0.65637 -0.09193 0.00271 -0.00143 31 2PY -0.00015 -0.09102 -0.65367 -0.02915 0.11212 32 2PZ -0.00157 0.01412 0.05981 -0.31441 -0.01041 33 3S 3.81934 0.00006 0.00001 4.36887 0.00002 34 3PX 0.00623 -1.24695 0.17465 -0.00266 0.00249 35 3PY -0.06656 0.17291 1.24181 0.02874 -0.19595 36 3PZ -0.71791 -0.02684 -0.11362 0.31010 0.01818 37 4XX -0.04950 -0.30781 0.00055 0.08898 0.04070 38 4YY -0.04868 0.31067 0.02214 0.08660 0.07758 39 4ZZ 0.04594 -0.00286 -0.02269 -0.18901 -0.11829 40 4XY -0.00009 -0.01506 -0.35583 0.00026 0.30347 41 4XZ -0.00095 -0.14979 0.05374 0.00279 -0.03709 42 4YZ 0.01022 -0.01285 0.14203 -0.02976 0.73161 31 32 33 34 35 V V V V V Eigenvalues -- 1.30851 1.44256 1.68968 1.77005 1.77005 1 1 H 1S -0.10359 0.22267 0.30730 0.19179 -0.53111 2 2S 0.13294 0.42682 -0.39150 0.02446 -0.06776 3 2 H 1S 0.04657 0.22267 0.30729 0.36407 0.43165 4 2S -0.05977 0.42680 -0.39150 0.04645 0.05506 5 3 H 1S 0.05701 0.22267 0.30730 -0.55585 0.09947 6 2S -0.07317 0.42681 -0.39150 -0.07091 0.01269 7 4 H 1S 0.18328 -0.53680 0.30406 0.07099 -0.19660 8 2S 0.13602 -0.25517 0.01648 0.04132 -0.11444 9 5 H 1S -0.10087 -0.53680 0.30406 -0.20575 0.03682 10 2S -0.07486 -0.25516 0.01649 -0.11976 0.02143 11 6 H 1S -0.08241 -0.53680 0.30406 0.13477 0.15978 12 2S -0.06116 -0.25516 0.01648 0.07845 0.09300 13 7 N 1S 0.00000 -0.12690 0.08107 0.00000 0.00000 14 2S 0.00000 -1.66642 0.15249 0.00000 -0.00001 15 2PX -0.07410 0.00299 0.00196 -0.04104 0.09929 16 2PY -0.00099 -0.03188 -0.02098 -0.09890 -0.04079 17 2PZ -0.00055 -0.34390 -0.22634 0.00881 0.00464 18 3S -0.00001 4.76557 -1.46941 -0.00001 0.00002 19 3PX 0.49558 -0.00799 0.00023 0.24062 -0.58212 20 3PY 0.00664 0.08540 -0.00246 0.57985 0.23915 21 3PZ 0.00368 0.92115 -0.02651 -0.05167 -0.02721 22 4XX 0.28091 -0.24303 -0.13388 -0.09379 0.35460 23 4YY -0.27331 -0.24331 -0.12859 0.16945 -0.31155 24 4ZZ -0.00761 -0.27656 0.48654 -0.07566 -0.04305 25 4XY -0.08566 0.00003 -0.00058 0.41376 0.05712 26 4XZ -0.40871 0.00034 -0.00621 0.16648 -0.49959 27 4YZ 0.02290 -0.00359 0.06642 0.48135 0.23837 28 8 B 1S 0.00000 0.09012 0.00519 0.00000 0.00000 29 2S 0.00000 0.47341 -0.71468 0.00000 0.00000 30 2PX 0.11260 -0.00347 -0.00043 -0.07916 0.19150 31 2PY 0.00151 0.03710 0.00460 -0.19075 -0.07867 32 2PZ 0.00084 0.40014 0.04964 0.01700 0.00896 33 3S 0.00000 -3.03781 1.52304 0.00000 0.00000 34 3PX -0.19678 -0.00705 0.00468 -0.22310 0.53971 35 3PY -0.00264 0.07533 -0.05003 -0.53760 -0.22172 36 3PZ -0.00146 0.81255 -0.53971 0.04791 0.02524 37 4XX -0.28118 -0.02978 -0.42458 -0.16976 0.64748 38 4YY 0.26952 -0.02982 -0.41324 0.20662 -0.62215 39 4ZZ 0.01166 -0.03534 0.90542 -0.03686 -0.02533 40 4XY 0.11436 0.00000 -0.00124 0.74734 0.17071 41 4XZ 0.72701 0.00006 -0.01332 0.03006 -0.25382 42 4YZ -0.01795 -0.00059 0.14239 0.22788 0.16852 36 37 38 39 40 V V V V V Eigenvalues -- 1.89999 1.89999 2.32385 2.32386 2.38857 1 1 H 1S -0.30688 0.58605 0.00675 -0.05297 0.12276 2 2S 0.11532 -0.22023 -0.01554 0.12189 -0.29054 3 2 H 1S -0.35409 -0.55879 -0.04925 0.02064 0.12276 4 2S 0.13306 0.20998 0.11333 -0.04749 -0.29054 5 3 H 1S 0.66097 -0.02726 0.04250 0.03233 0.12276 6 2S -0.24839 0.01025 -0.09779 -0.07440 -0.29054 7 4 H 1S 0.01707 -0.03260 -0.12104 0.94941 -0.17484 8 2S 0.04042 -0.07720 0.00527 -0.04136 -0.11328 9 5 H 1S -0.03676 0.00152 -0.76170 -0.57952 -0.17486 10 2S -0.08706 0.00359 0.03318 0.02525 -0.11328 11 6 H 1S 0.01970 0.03108 0.88273 -0.36988 -0.17485 12 2S 0.04664 0.07360 -0.03846 0.01611 -0.11328 13 7 N 1S 0.00000 0.00000 0.00000 0.00000 0.05383 14 2S 0.00000 0.00000 0.00000 0.00000 0.29856 15 2PX -0.01557 0.02671 -0.00392 0.04808 0.00007 16 2PY -0.02661 -0.01548 0.04787 0.00394 -0.00078 17 2PZ 0.00233 0.00167 -0.00447 0.00005 -0.00838 18 3S -0.00001 0.00001 0.00001 0.00000 -1.26077 19 3PX 0.11016 -0.18895 -0.06282 0.77056 0.01111 20 3PY 0.18824 0.10953 0.76725 0.06317 -0.11876 21 3PZ -0.01650 -0.01179 -0.07167 0.00083 -1.28098 22 4XX -0.09342 0.22379 0.17998 -0.80696 0.62069 23 4YY 0.15513 -0.17741 -0.29013 0.80163 0.60677 24 4ZZ -0.06170 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3 4 5 1 1 H 1S 0.20489 2 2S 0.22043 0.24024 3 2 H 1S -0.01698 -0.03141 0.20489 4 2S -0.03141 -0.04568 0.22043 0.24023 5 3 H 1S -0.01698 -0.03141 -0.01698 -0.03141 0.20489 6 2S -0.03141 -0.04568 -0.03141 -0.04568 0.22043 7 4 H 1S 0.02502 0.03369 -0.01215 -0.01198 -0.01215 8 2S 0.04283 0.05026 -0.00562 -0.00655 -0.00562 9 5 H 1S -0.01215 -0.01198 -0.01215 -0.01198 0.02502 10 2S -0.00562 -0.00656 -0.00562 -0.00655 0.04283 11 6 H 1S -0.01215 -0.01198 0.02503 0.03369 -0.01215 12 2S -0.00562 -0.00656 0.04283 0.05026 -0.00562 13 7 N 1S 0.00846 0.01076 0.00846 0.01076 0.00846 14 2S -0.02179 -0.02646 -0.02179 -0.02647 -0.02179 15 2PX -0.01793 -0.02442 0.00859 0.01188 0.01002 16 2PY -0.00165 -0.00348 -0.01852 -0.02657 0.01280 17 2PZ -0.02672 -0.04975 -0.02493 -0.04729 -0.02782 18 3S -0.04693 -0.05377 -0.04694 -0.05378 -0.04694 19 3PX -0.00202 -0.00450 0.00121 0.00255 0.00138 20 3PY -0.00194 -0.00327 -0.00399 -0.00775 -0.00018 21 3PZ -0.02200 -0.03765 -0.02179 -0.03718 -0.02214 22 4XX 0.00107 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0.00027 0.00000 -0.00002 29 2S 0.00006 0.00740 -0.00529 0.00000 0.00015 30 2PX 0.00000 0.00000 0.00000 0.00142 0.00000 31 2PY -0.00039 0.00044 0.00039 0.00000 0.00111 32 2PZ 0.00044 0.04255 0.04516 0.00001 0.00080 33 3S -0.00001 -0.00135 -0.02460 0.00000 -0.00005 34 3PX 0.00000 0.00000 0.00000 -0.00431 0.00000 35 3PY -0.00304 0.00002 0.00012 0.00000 -0.00431 36 3PZ 0.00002 0.00515 0.01347 0.00000 0.00010 37 4XX 0.00000 -0.00041 -0.00178 0.00000 -0.00002 38 4YY 0.00001 -0.00043 -0.00175 0.00000 -0.00001 39 4ZZ 0.00011 0.00662 0.00846 0.00000 0.00015 40 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 41 4XZ 0.00000 0.00000 0.00000 0.00073 0.00000 42 4YZ 0.00046 0.00020 0.00011 0.00000 0.00063 21 22 23 24 25 21 3PZ 0.28977 22 4XX 0.00000 0.00080 23 4YY 0.00000 -0.00007 0.00091 24 4ZZ 0.00000 0.00002 -0.00001 0.00059 25 4XY 0.00000 0.00000 0.00000 0.00000 0.00070 26 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 8 B 1S -0.00280 0.00000 0.00000 -0.00004 0.00000 29 2S 0.01751 -0.00008 -0.00008 0.00085 0.00000 30 2PX 0.00001 0.00000 0.00000 0.00000 0.00001 31 2PY 0.00080 0.00001 0.00000 0.00004 0.00000 32 2PZ 0.05652 0.00016 0.00019 -0.00211 0.00000 33 3S -0.00575 -0.00025 -0.00024 0.00115 0.00000 34 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 35 3PY 0.00010 0.00001 -0.00003 0.00004 0.00000 36 3PZ 0.00658 0.00006 0.00011 -0.00052 0.00000 37 4XX -0.00301 0.00000 0.00000 0.00004 0.00000 38 4YY -0.00293 0.00000 0.00000 0.00004 0.00000 39 4ZZ 0.00861 0.00004 0.00003 -0.00033 0.00000 40 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 41 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 4YZ 0.00013 0.00000 0.00000 -0.00002 0.00000 26 27 28 29 30 26 4XZ 0.00188 27 4YZ 0.00000 0.00176 28 8 B 1S 0.00000 0.00000 2.04280 29 2S 0.00000 0.00001 0.00064 0.17398 30 2PX 0.00100 0.00000 0.00000 0.00000 0.29070 31 2PY 0.00000 0.00094 0.00000 0.00000 0.00000 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00000 0.00001 -0.02564 0.10099 0.00000 34 3PX 0.00058 0.00000 0.00000 0.00000 0.07837 35 3PY 0.00000 0.00055 0.00000 0.00000 0.00000 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4XX 0.00000 0.00000 -0.00215 0.00627 0.00000 38 4YY 0.00000 0.00000 -0.00214 0.00618 0.00000 39 4ZZ 0.00000 -0.00001 -0.00153 -0.00336 0.00000 40 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 41 4XZ -0.00011 0.00000 0.00000 0.00000 0.00000 42 4YZ 0.00000 -0.00009 0.00000 0.00000 0.00000 31 32 33 34 35 31 2PY 0.28929 32 2PZ 0.00000 0.12450 33 3S 0.00000 0.00000 0.09701 34 3PX 0.00000 0.00000 0.00000 0.05550 35 3PY 0.07782 0.00000 0.00000 0.00000 0.05506 36 3PZ 0.00000 0.01466 0.00000 0.00000 0.00000 37 4XX 0.00000 0.00000 0.00595 0.00000 0.00000 38 4YY 0.00000 0.00000 0.00587 0.00000 0.00000 39 4ZZ 0.00000 0.00000 -0.00381 0.00000 0.00000 40 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 41 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3PZ 0.00489 37 4XX 0.00000 0.00239 38 4YY 0.00000 0.00005 0.00236 39 4ZZ 0.00000 -0.00038 -0.00037 0.00251 40 4XY 0.00000 0.00000 0.00000 0.00000 0.00148 41 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 41 4XZ 0.00022 42 4YZ 0.00000 0.00025 Gross orbital populations: 1 1 1 H 1S 0.52064 2 2S 0.56652 3 2 H 1S 0.52064 4 2S 0.56651 5 3 H 1S 0.52064 6 2S 0.56651 7 4 H 1S 0.49751 8 2S 0.13825 9 5 H 1S 0.49751 10 2S 0.13825 11 6 H 1S 0.49751 12 2S 0.13825 13 7 N 1S 1.99159 14 2S 0.79228 15 2PX 0.81350 16 2PY 0.81443 17 2PZ 0.92306 18 3S 0.84682 19 3PX 0.46722 20 3PY 0.46849 21 3PZ 0.61578 22 4XX 0.01383 23 4YY 0.01407 24 4ZZ -0.00790 25 4XY 0.00555 26 4XZ 0.00994 27 4YZ 0.00912 28 8 B 1S 1.99157 29 2S 0.50586 30 2PX 0.60805 31 2PY 0.60556 32 2PZ 0.31525 33 3S 0.36131 34 3PX 0.26933 35 3PY 0.26746 36 3PZ 0.04997 37 4XX 0.02627 38 4YY 0.02603 39 4ZZ 0.00959 40 4XY 0.01074 41 4XZ 0.00317 42 4YZ 0.00331 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.735351 -0.020022 -0.020022 0.003301 -0.001488 -0.001488 2 H -0.020022 0.735338 -0.020024 -0.001488 -0.001488 0.003302 3 H -0.020022 -0.020024 0.735342 -0.001488 0.003301 -0.001488 4 H 0.003301 -0.001488 -0.001488 0.380071 -0.020427 -0.020427 5 H -0.001488 -0.001488 0.003301 -0.020427 0.380074 -0.020427 6 H -0.001488 0.003302 -0.001488 -0.020427 -0.020427 0.380074 7 N -0.027872 -0.027874 -0.027875 0.310782 0.310780 0.310780 8 B 0.419397 0.419402 0.419402 -0.014562 -0.014563 -0.014563 7 8 1 H -0.027872 0.419397 2 H -0.027874 0.419402 3 H -0.027875 0.419402 4 H 0.310782 -0.014562 5 H 0.310780 -0.014563 6 H 0.310780 -0.014563 7 N 6.747878 0.181179 8 B 0.181179 3.657791 Mulliken charges: 1 1 H -0.087157 2 H -0.087145 3 H -0.087149 4 H 0.364237 5 H 0.364237 6 H 0.364238 7 N -0.777778 8 B -0.053484 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.314935 8 B -0.314935 APT charges: 1 1 H -0.237167 2 H -0.237156 3 H -0.237147 4 H 0.181691 5 H 0.181691 6 H 0.181695 7 N -0.370448 8 B 0.536840 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.174629 8 B -0.174629 Electronic spatial extent (au): = 118.1820 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0483 Y= -0.5167 Z= -5.5734 Tot= 5.5975 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5867 YY= -15.5913 ZZ= -16.1324 XY= 0.0004 XZ= 0.0047 YZ= -0.0506 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1834 YY= 0.1788 ZZ= -0.3623 XY= 0.0004 XZ= 0.0047 YZ= -0.0506 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3531 YYY= -2.4550 ZZZ= -18.4456 XYY= 1.6206 XXY= -0.5381 XXZ= -8.1282 XZZ= 0.0324 YZZ= -0.2134 YYZ= -8.0124 XYZ= -0.1466 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.1790 YYYY= -34.7312 ZZZZ= -106.3672 XXXY= 0.1016 XXXZ= 1.0671 YYYX= -0.1799 YYYZ= -3.2538 ZZZX= 0.2942 ZZZY= -3.3394 XXYY= -11.4929 XXZZ= -23.3955 YYZZ= -23.5610 XXYZ= -1.2188 YYXZ= -0.6308 ZZXY= 0.1459 N-N= 4.038519758321D+01 E-N=-2.728114871479D+02 KE= 8.234476877684D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413760 21.956011 2 O -6.674882 10.799478 3 O -0.947505 1.836157 4 O -0.549008 1.351926 5 O -0.549007 1.351928 6 O -0.503750 1.214573 7 O -0.346560 1.215262 8 O -0.267418 0.723525 9 O -0.267418 0.723526 10 V 0.027464 1.060608 11 V 0.104499 1.061915 12 V 0.104499 1.061917 13 V 0.185843 1.075813 14 V 0.221829 0.666547 15 V 0.221833 0.666550 16 V 0.249502 1.205181 17 V 0.460055 1.403218 18 V 0.460056 1.403214 19 V 0.484305 1.672573 20 V 0.665226 1.733835 21 V 0.665228 1.733832 22 V 0.673573 2.060718 23 V 0.803004 2.144670 24 V 0.838512 3.167775 25 V 0.838513 3.167774 26 V 0.901722 2.569379 27 V 0.971964 2.155962 28 V 0.971965 2.155962 29 V 1.010832 2.371786 30 V 1.308512 2.257009 31 V 1.308513 2.257011 32 V 1.442565 2.607426 33 V 1.689680 2.910508 34 V 1.770047 2.899268 35 V 1.770049 2.899268 36 V 1.899986 2.997702 37 V 1.899988 2.997704 38 V 2.323853 3.772426 39 V 2.323856 3.772426 40 V 2.388574 3.819127 41 V 3.550066 8.121719 42 V 3.763009 9.724045 Total kinetic energy from orbitals= 8.234476877684D+01 Exact polarizability: 23.768 0.001 23.757 0.013 -0.129 22.381 Approx polarizability: 30.508 0.004 30.464 0.045 -0.483 25.295 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: BH3NH3 frequency and MOs Storage needed: 5544 in NPA, 7261 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.06044 0.04367 2 H 1 S Ryd( 2S) 0.00013 0.80078 3 H 2 S Val( 1S) 1.06044 0.04367 4 H 2 S Ryd( 2S) 0.00013 0.80078 5 H 3 S Val( 1S) 1.06044 0.04367 6 H 3 S Ryd( 2S) 0.00013 0.80078 7 H 4 S Val( 1S) 0.56846 0.09878 8 H 4 S Ryd( 2S) 0.00117 0.54557 9 H 5 S Val( 1S) 0.56846 0.09878 10 H 5 S Ryd( 2S) 0.00117 0.54557 11 H 6 S Val( 1S) 0.56846 0.09878 12 H 6 S Ryd( 2S) 0.00117 0.54557 13 N 7 S Cor( 1S) 1.99973 -14.26292 14 N 7 S Val( 2S) 1.43684 -0.67091 15 N 7 S Ryd( 3S) 0.00100 1.39237 16 N 7 S Ryd( 4S) 0.00000 3.67357 17 N 7 px Val( 2p) 1.43749 -0.28107 18 N 7 px Ryd( 3p) 0.00045 0.76163 19 N 7 py Val( 2p) 1.43908 -0.28125 20 N 7 py Ryd( 3p) 0.00047 0.76195 21 N 7 pz Val( 2p) 1.62357 -0.30224 22 N 7 pz Ryd( 3p) 0.00317 0.79933 23 N 7 dxy Ryd( 3d) 0.00042 2.03312 24 N 7 dxz Ryd( 3d) 0.00140 1.87232 25 N 7 dyz Ryd( 3d) 0.00131 1.85521 26 N 7 dx2y2 Ryd( 3d) 0.00043 2.03774 27 N 7 dz2 Ryd( 3d) 0.00012 2.15353 28 B 8 S Cor( 1S) 1.99948 -6.58969 29 B 8 S Val( 2S) 0.85108 0.04205 30 B 8 S Ryd( 3S) 0.00023 0.80703 31 B 8 S Ryd( 4S) 0.00001 3.52994 32 B 8 px Val( 2p) 0.95126 0.11480 33 B 8 px Ryd( 3p) 0.00102 0.44944 34 B 8 py Val( 2p) 0.94662 0.11463 35 B 8 py Ryd( 3p) 0.00102 0.44973 36 B 8 pz Val( 2p) 0.40780 0.09537 37 B 8 pz Ryd( 3p) 0.00140 0.48275 38 B 8 dxy Ryd( 3d) 0.00113 1.68584 39 B 8 dxz Ryd( 3d) 0.00011 1.53523 40 B 8 dyz Ryd( 3d) 0.00013 1.53276 41 B 8 dx2y2 Ryd( 3d) 0.00113 1.68778 42 B 8 dz2 Ryd( 3d) 0.00150 1.83339 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.06057 0.00000 1.06044 0.00013 1.06057 H 2 -0.06057 0.00000 1.06044 0.00013 1.06057 H 3 -0.06057 0.00000 1.06044 0.00013 1.06057 H 4 0.43037 0.00000 0.56846 0.00117 0.56963 H 5 0.43037 0.00000 0.56846 0.00117 0.56963 H 6 0.43037 0.00000 0.56846 0.00117 0.56963 N 7 -0.94546 1.99973 5.93697 0.00876 7.94546 B 8 -0.16393 1.99948 3.15676 0.00770 5.16393 ======================================================================= * Total * 0.00000 3.99921 13.98041 0.02038 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.98041 ( 99.8601% of 14) Natural Minimal Basis 17.97962 ( 99.8868% of 18) Natural Rydberg Basis 0.02038 ( 0.1132% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.06) H 2 1S( 1.06) H 3 1S( 1.06) H 4 1S( 0.57) H 5 1S( 0.57) H 6 1S( 0.57) N 7 [core]2S( 1.44)2p( 4.50) 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 17.95643 0.04357 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95723 ( 99.694% of 14) ================== ============================ Total Lewis 17.95643 ( 99.758% of 18) ----------------------------------------------------- Valence non-Lewis 0.03564 ( 0.198% of 18) Rydberg non-Lewis 0.00793 ( 0.044% of 18) ================== ============================ Total non-Lewis 0.04357 ( 0.242% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99080) BD ( 1) H 1 - B 8 ( 53.22%) 0.7295* H 1 s(100.00%) 1.0000 0.0002 ( 46.78%) 0.6840* B 8 s( 28.20%)p 2.54( 71.69%)d 0.00( 0.11%) -0.0001 0.5310 0.0031 0.0000 0.8131 -0.0074 -0.0155 0.0018 0.2349 0.0153 -0.0020 0.0059 -0.0004 0.0280 -0.0173 2. (1.99080) BD ( 1) H 2 - B 8 ( 53.22%) 0.7295* H 2 s(100.00%) 1.0000 0.0002 ( 46.78%) 0.6840* B 8 s( 28.20%)p 2.54( 71.69%)d 0.00( 0.11%) -0.0001 0.5310 0.0031 0.0000 -0.3774 0.0032 0.7419 -0.0050 0.1543 0.0160 -0.0231 -0.0001 0.0001 -0.0164 -0.0179 3. (1.99080) BD ( 1) H 3 - B 8 ( 53.22%) 0.7295* H 3 s(100.00%) 1.0000 0.0002 ( 46.78%) 0.6840* B 8 s( 28.20%)p 2.54( 71.69%)d 0.00( 0.11%) -0.0001 0.5310 0.0031 0.0000 -0.4416 0.0038 -0.6640 0.0076 0.2841 0.0149 0.0252 -0.0050 -0.0079 -0.0112 -0.0165 4. (1.99677) BD ( 1) H 4 - N 7 ( 28.18%) 0.5308* H 4 s(100.00%) -1.0000 0.0016 ( 71.82%) 0.8475* N 7 s( 21.46%)p 3.66( 78.47%)d 0.00( 0.07%) 0.0000 -0.4632 0.0079 0.0002 0.8121 0.0143 -0.0045 -0.0003 0.3535 0.0043 -0.0009 -0.0227 0.0002 -0.0135 0.0026 5. (1.99677) BD ( 1) H 5 - N 7 ( 28.18%) 0.5308* H 5 s(100.00%) 1.0000 -0.0016 ( 71.82%) 0.8475* N 7 s( 21.46%)p 3.66( 78.47%)d 0.00( 0.07%) 0.0000 0.4632 -0.0079 -0.0002 0.4426 0.0078 0.6530 0.0117 -0.4028 -0.0052 0.0114 -0.0133 -0.0196 -0.0038 -0.0002 6. (1.99677) BD ( 1) H 6 - N 7 ( 28.18%) 0.5308* H 6 s(100.00%) 1.0000 -0.0016 ( 71.82%) 0.8475* N 7 s( 21.46%)p 3.66( 78.47%)d 0.00( 0.07%) 0.0000 0.4632 -0.0079 -0.0002 0.3784 0.0067 -0.7529 -0.0131 -0.2730 -0.0029 -0.0122 -0.0093 0.0184 -0.0096 -0.0063 7. (1.99450) BD ( 1) N 7 - B 8 ( 81.94%) 0.9052* N 7 s( 35.57%)p 1.81( 64.43%)d 0.00( 0.00%) 0.0001 0.5962 0.0155 0.0004 -0.0069 0.0004 0.0740 -0.0039 0.7981 -0.0421 0.0000 0.0001 -0.0007 0.0000 -0.0043 ( 18.06%) 0.4250* B 8 s( 15.44%)p 5.46( 84.32%)d 0.02( 0.25%) 0.0001 0.3922 -0.0232 0.0002 0.0079 0.0003 -0.0847 -0.0027 -0.9138 -0.0288 -0.0001 -0.0007 0.0079 -0.0004 0.0492 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. (1.99948) 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. (0.00013) RY*( 1) H 1 s(100.00%) -0.0002 1.0000 11. (0.00013) RY*( 1) H 2 s(100.00%) -0.0002 1.0000 12. (0.00013) RY*( 1) H 3 s(100.00%) -0.0002 1.0000 13. (0.00118) RY*( 1) H 4 s(100.00%) 0.0016 1.0000 14. (0.00118) RY*( 1) H 5 s(100.00%) 0.0016 1.0000 15. (0.00118) RY*( 1) H 6 s(100.00%) 0.0016 1.0000 16. (0.00047) RY*( 1) N 7 s( 60.34%)p 0.61( 37.10%)d 0.04( 2.56%) 0.0000 -0.0186 0.7750 -0.0498 0.0003 0.0052 -0.0031 -0.0561 -0.0340 -0.6055 0.0002 0.0025 -0.0255 0.0012 -0.1579 17. (0.00035) RY*( 2) N 7 s( 0.00%)p 1.00( 0.33%)d99.99( 99.67%) 0.0000 0.0000 0.0000 0.0000 0.0298 0.0492 -0.0001 -0.0002 0.0003 0.0005 0.0606 0.9728 0.0168 0.2149 0.0137 18. (0.00035) RY*( 3) N 7 s( 0.00%)p 1.00( 0.33%)d99.99( 99.67%) 0.0000 0.0000 0.0000 0.0000 0.0002 0.0003 0.0297 0.0489 -0.0028 -0.0045 -0.2308 0.0263 0.9513 -0.1186 -0.1542 19. (0.00003) RY*( 4) N 7 s( 38.54%)p 1.59( 61.46%)d 0.00( 0.00%) 20. (0.00000) RY*( 5) N 7 s( 99.67%)p 0.00( 0.32%)d 0.00( 0.01%) 21. (0.00000) RY*( 6) N 7 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 22. (0.00000) RY*( 7) N 7 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 23. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.24%) 24. (0.00000) RY*( 9) N 7 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 25. (0.00000) RY*(10) N 7 s( 1.51%)p 0.71( 1.07%)d64.59( 97.42%) 26. (0.00104) RY*( 1) B 8 s( 0.00%)p 1.00( 92.41%)d 0.08( 7.59%) 0.0000 0.0000 0.0000 0.0000 0.0148 0.9611 0.0000 -0.0014 0.0001 0.0084 -0.0046 -0.2427 -0.0119 -0.1298 -0.0027 27. (0.00104) RY*( 2) B 8 s( 0.00%)p 1.00( 92.41%)d 0.08( 7.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0022 0.0147 0.9571 -0.0014 -0.0887 0.1339 -0.0128 -0.2341 0.0398 0.0380 28. (0.00070) RY*( 3) B 8 s( 1.50%)p63.58( 95.36%)d 2.09( 3.14%) 0.0000 0.0142 -0.0556 0.1082 -0.0004 0.0084 0.0044 -0.0900 0.0477 -0.9712 -0.0002 -0.0026 0.0282 -0.0013 0.1749 29. (0.00002) RY*( 4) B 8 s( 99.59%)p 0.00( 0.32%)d 0.00( 0.09%) 30. (0.00000) RY*( 5) B 8 s( 98.80%)p 0.01( 1.20%)d 0.00( 0.00%) 31. (0.00000) RY*( 6) B 8 s( 0.00%)p 1.00( 2.02%)d48.50( 97.98%) 32. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 6.02%)d15.62( 93.98%) 33. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 5.49%)d17.20( 94.50%) 34. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 1.85%)d53.09( 98.15%) 35. (0.00000) RY*(10) B 8 s( 0.08%)p46.95( 3.54%)d99.99( 96.38%) 36. (0.00201) BD*( 1) H 1 - B 8 ( 46.78%) 0.6840* H 1 s(100.00%) -1.0000 -0.0002 ( 53.22%) -0.7295* B 8 s( 28.20%)p 2.54( 71.69%)d 0.00( 0.11%) 0.0001 -0.5310 -0.0031 0.0000 -0.8131 0.0074 0.0155 -0.0018 -0.2349 -0.0153 0.0020 -0.0059 0.0004 -0.0280 0.0173 37. (0.00201) BD*( 1) H 2 - B 8 ( 46.78%) 0.6840* H 2 s(100.00%) -1.0000 -0.0002 ( 53.22%) -0.7295* B 8 s( 28.20%)p 2.54( 71.69%)d 0.00( 0.11%) 0.0001 -0.5310 -0.0031 0.0000 0.3774 -0.0032 -0.7419 0.0050 -0.1543 -0.0160 0.0231 0.0001 -0.0001 0.0164 0.0179 38. (0.00201) BD*( 1) H 3 - B 8 ( 46.78%) 0.6840* H 3 s(100.00%) -1.0000 -0.0002 ( 53.22%) -0.7295* B 8 s( 28.20%)p 2.54( 71.69%)d 0.00( 0.11%) 0.0001 -0.5310 -0.0031 0.0000 0.4416 -0.0038 0.6640 -0.0076 -0.2841 -0.0149 -0.0252 0.0050 0.0079 0.0112 0.0165 39. (0.00812) BD*( 1) H 4 - N 7 ( 71.82%) 0.8475* H 4 s(100.00%) -1.0000 0.0016 ( 28.18%) -0.5308* N 7 s( 21.46%)p 3.66( 78.47%)d 0.00( 0.07%) 0.0000 -0.4632 0.0079 0.0002 0.8121 0.0143 -0.0045 -0.0003 0.3535 0.0043 -0.0009 -0.0227 0.0002 -0.0135 0.0026 40. (0.00812) BD*( 1) H 5 - N 7 ( 71.82%) 0.8475* H 5 s(100.00%) 1.0000 -0.0016 ( 28.18%) -0.5308* N 7 s( 21.46%)p 3.66( 78.47%)d 0.00( 0.07%) 0.0000 0.4632 -0.0079 -0.0002 0.4426 0.0078 0.6530 0.0117 -0.4028 -0.0052 0.0114 -0.0133 -0.0196 -0.0038 -0.0002 41. (0.00812) BD*( 1) H 6 - N 7 ( 71.82%) 0.8475* H 6 s(100.00%) 1.0000 -0.0016 ( 28.18%) -0.5308* N 7 s( 21.46%)p 3.66( 78.47%)d 0.00( 0.07%) 0.0000 0.4632 -0.0079 -0.0002 0.3784 0.0067 -0.7529 -0.0131 -0.2730 -0.0029 -0.0122 -0.0093 0.0184 -0.0096 -0.0063 42. (0.00523) BD*( 1) N 7 - B 8 ( 18.06%) 0.4250* N 7 s( 35.57%)p 1.81( 64.43%)d 0.00( 0.00%) -0.0001 -0.5962 -0.0155 -0.0004 0.0069 -0.0004 -0.0740 0.0039 -0.7981 0.0421 0.0000 -0.0001 0.0007 0.0000 0.0043 ( 81.94%) -0.9052* B 8 s( 15.44%)p 5.46( 84.32%)d 0.02( 0.25%) -0.0001 -0.3922 0.0232 -0.0002 -0.0079 -0.0003 0.0847 0.0027 0.9138 0.0288 0.0001 0.0007 -0.0079 0.0004 -0.0492 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) H 1 - B 8 105.2 178.8 -- -- -- 72.8 359.0 2.1 2. BD ( 1) H 2 - B 8 99.6 297.0 -- -- -- 78.4 116.9 2.1 3. BD ( 1) H 3 - B 8 108.7 56.4 -- -- -- 69.2 236.3 2.1 4. BD ( 1) H 4 - N 7 68.2 359.5 -- -- -- 113.4 179.7 1.6 5. BD ( 1) H 5 - N 7 64.7 236.0 -- -- -- 116.9 55.9 1.6 6. BD ( 1) H 6 - N 7 73.8 116.8 -- -- -- 107.8 296.7 1.6 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - B 8 / 39. BD*( 1) H 4 - N 7 2.16 0.75 0.036 1. BD ( 1) H 1 - B 8 / 42. BD*( 1) N 7 - B 8 0.55 0.61 0.016 2. BD ( 1) H 2 - B 8 / 41. BD*( 1) H 6 - N 7 2.16 0.75 0.036 2. BD ( 1) H 2 - B 8 / 42. BD*( 1) N 7 - B 8 0.55 0.61 0.016 3. BD ( 1) H 3 - B 8 / 40. BD*( 1) H 5 - N 7 2.16 0.75 0.036 3. BD ( 1) H 3 - B 8 / 42. BD*( 1) N 7 - B 8 0.55 0.61 0.016 4. BD ( 1) H 4 - N 7 / 26. RY*( 1) B 8 0.53 1.22 0.023 4. BD ( 1) H 4 - N 7 / 42. BD*( 1) N 7 - B 8 0.78 0.94 0.024 5. BD ( 1) H 5 - N 7 / 42. BD*( 1) N 7 - B 8 0.78 0.94 0.024 6. BD ( 1) H 6 - N 7 / 42. BD*( 1) N 7 - B 8 0.78 0.94 0.024 7. BD ( 1) N 7 - B 8 / 39. BD*( 1) H 4 - N 7 1.43 1.01 0.034 7. BD ( 1) N 7 - B 8 / 40. BD*( 1) H 5 - N 7 1.43 1.01 0.034 7. BD ( 1) N 7 - B 8 / 41. BD*( 1) H 6 - N 7 1.43 1.01 0.034 8. CR ( 1) N 7 / 28. RY*( 3) B 8 0.94 14.83 0.106 8. CR ( 1) N 7 / 42. BD*( 1) N 7 - B 8 0.52 14.53 0.078 9. CR ( 1) B 8 / 42. BD*( 1) N 7 - B 8 1.00 6.86 0.074 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - B 8 1.99080 -0.33992 39(v),42(g) 2. BD ( 1) H 2 - B 8 1.99080 -0.33992 41(v),42(g) 3. BD ( 1) H 3 - B 8 1.99080 -0.33992 40(v),42(g) 4. BD ( 1) H 4 - N 7 1.99677 -0.67570 42(g),26(v) 5. BD ( 1) H 5 - N 7 1.99677 -0.67570 42(g) 6. BD ( 1) H 6 - N 7 1.99677 -0.67570 42(g) 7. BD ( 1) N 7 - B 8 1.99450 -0.59824 39(g),40(g),41(g) 8. CR ( 1) N 7 1.99973 -14.26279 28(v),42(g) 9. CR ( 1) B 8 1.99948 -6.58976 42(g) 10. RY*( 1) H 1 0.00013 0.80069 11. RY*( 1) H 2 0.00013 0.80070 12. RY*( 1) H 3 0.00013 0.80070 13. RY*( 1) H 4 0.00118 0.54454 14. RY*( 1) H 5 0.00118 0.54454 15. RY*( 1) H 6 0.00118 0.54454 16. RY*( 1) N 7 0.00047 1.24427 17. RY*( 2) N 7 0.00035 1.99914 18. RY*( 3) N 7 0.00035 1.99913 19. RY*( 4) N 7 0.00003 0.94314 20. RY*( 5) N 7 0.00000 3.67711 21. RY*( 6) N 7 0.00000 1.89545 22. RY*( 7) N 7 0.00000 0.75792 23. RY*( 8) N 7 0.00000 0.75812 24. RY*( 9) N 7 0.00000 1.89506 25. RY*( 10) N 7 0.00000 2.16914 26. RY*( 1) B 8 0.00104 0.54721 27. RY*( 2) B 8 0.00104 0.54720 28. RY*( 3) B 8 0.00070 0.56234 29. RY*( 4) B 8 0.00002 0.80372 30. RY*( 5) B 8 0.00000 3.49440 31. RY*( 6) B 8 0.00000 1.64750 32. RY*( 7) B 8 0.00000 1.47347 33. RY*( 8) B 8 0.00000 1.47016 34. RY*( 9) B 8 0.00000 1.64380 35. RY*( 10) B 8 0.00000 1.77488 36. BD*( 1) H 1 - B 8 0.00201 0.48315 37. BD*( 1) H 2 - B 8 0.00201 0.48315 38. BD*( 1) H 3 - B 8 0.00201 0.48315 39. BD*( 1) H 4 - N 7 0.00812 0.40748 40. BD*( 1) H 5 - N 7 0.00812 0.40748 41. BD*( 1) H 6 - N 7 0.00812 0.40748 42. BD*( 1) N 7 - B 8 0.00523 0.26668 ------------------------------- Total Lewis 17.95643 ( 99.7580%) Valence non-Lewis 0.03564 ( 0.1980%) Rydberg non-Lewis 0.00793 ( 0.0440%) ------------------------------- 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 --- -0.0007 -0.0006 -0.0005 0.8656 13.9276 26.6214 Low frequencies --- 266.1273 633.9919 641.7220 Diagonal vibrational polarizability: 2.6144242 2.6361460 4.9502165 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 -- 266.1260 633.9918 641.7219 Red. masses -- 1.0078 4.9550 1.0447 Frc consts -- 0.0421 1.1734 0.2535 IR Inten -- 0.0000 14.0806 3.5025 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.36 -0.03 -0.03 -0.02 -0.29 0.09 0.07 -0.35 2 1 -0.32 -0.17 0.01 0.02 -0.05 -0.29 0.13 0.08 -0.10 3 1 0.31 -0.20 0.02 0.02 0.00 -0.28 0.09 0.10 0.44 4 1 0.02 0.45 -0.04 -0.01 0.04 0.36 0.14 0.09 -0.44 5 1 0.38 -0.24 0.02 0.00 0.04 0.37 0.14 0.15 0.54 6 1 -0.40 -0.21 0.02 0.00 0.03 0.35 0.17 0.12 -0.13 7 7 0.00 0.00 0.00 0.00 0.03 0.36 -0.04 -0.03 0.00 8 5 0.00 0.00 0.00 0.00 -0.04 -0.47 -0.02 -0.02 0.00 4 5 6 A A A Frequencies -- 642.1858 1071.7791 1072.3638 Red. masses -- 1.0447 1.3332 1.3334 Frc consts -- 0.2538 0.9023 0.9034 IR Inten -- 3.5170 42.6381 42.6512 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.15 -0.30 0.03 0.08 -0.44 0.03 -0.16 -0.45 2 1 0.07 -0.04 0.46 0.13 0.06 -0.19 0.05 0.05 0.60 3 1 0.11 -0.12 -0.13 0.04 0.07 0.61 0.13 -0.10 -0.13 4 1 0.11 -0.20 -0.37 -0.06 -0.06 0.32 -0.05 0.12 0.32 5 1 0.14 -0.17 -0.16 -0.06 -0.08 -0.44 -0.10 0.09 0.10 6 1 0.11 -0.08 0.58 -0.10 -0.06 0.14 -0.06 0.00 -0.44 7 7 -0.03 0.04 0.00 0.08 0.07 -0.01 0.07 -0.08 0.01 8 5 -0.02 0.02 0.00 -0.10 -0.09 0.01 -0.09 0.10 -0.01 7 8 9 A A A Frequencies -- 1193.6723 1203.5572 1203.6541 Red. masses -- 1.1462 1.0612 1.0618 Frc consts -- 0.9622 0.9057 0.9064 IR Inten -- 107.4962 3.8906 4.0150 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 0.04 0.54 0.08 0.68 -0.16 -0.11 0.32 0.23 2 1 0.06 -0.11 0.56 0.14 -0.05 0.29 0.66 0.35 -0.05 3 1 0.09 0.20 0.54 -0.55 0.24 -0.19 0.33 -0.35 -0.18 4 1 0.00 0.00 -0.02 0.00 -0.01 0.01 0.00 -0.01 -0.02 5 1 0.00 0.00 -0.02 0.01 -0.01 0.01 -0.01 0.01 0.01 6 1 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.01 -0.01 0.00 7 7 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 8 5 0.00 -0.01 -0.11 0.03 -0.07 0.00 -0.07 -0.03 0.00 10 11 12 A A A Frequencies -- 1362.5505 1707.7179 1707.7727 Red. masses -- 1.1802 1.0555 1.0554 Frc consts -- 1.2910 1.8136 1.8135 IR Inten -- 116.8240 29.3558 29.3238 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 2 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 3 1 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 0.01 4 1 -0.22 0.06 0.53 0.12 -0.35 -0.22 0.10 0.66 -0.18 5 1 0.11 0.23 0.51 -0.29 0.35 0.20 -0.56 0.24 -0.19 6 1 0.09 -0.14 0.55 -0.66 -0.35 0.05 0.12 -0.08 0.29 7 7 0.00 -0.01 -0.11 0.06 0.02 0.00 0.02 -0.06 0.01 8 5 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 2480.8734 2540.0420 2540.1758 Red. masses -- 1.0216 1.1182 1.1182 Frc consts -- 3.7046 4.2507 4.2511 IR Inten -- 67.6790 237.2431 237.2289 Atom AN X Y Z X Y Z X Y Z 1 1 0.56 -0.01 0.15 0.67 -0.02 0.19 -0.40 0.00 -0.11 2 1 -0.26 0.51 0.10 -0.02 0.00 0.00 -0.36 0.71 0.15 3 1 -0.30 -0.46 0.19 0.36 0.56 -0.24 0.22 0.30 -0.13 4 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 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 -0.09 -0.05 0.00 0.05 -0.09 0.01 16 17 18 A A A Frequencies -- 3447.7255 3561.5319 3561.6371 Red. masses -- 1.0274 1.0924 1.0924 Frc consts -- 7.1957 8.1640 8.1645 IR Inten -- 3.0715 25.6430 25.6376 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 1 0.55 -0.01 0.19 0.34 -0.02 0.13 0.68 0.00 0.26 5 1 -0.30 -0.44 0.22 0.41 0.61 -0.34 0.01 0.05 -0.02 6 1 -0.25 0.50 0.13 -0.21 0.38 0.12 0.29 -0.59 -0.18 7 7 0.00 0.00 -0.04 -0.04 -0.07 0.01 -0.07 0.04 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 -- 24.61814 103.37208 103.37210 X -0.00863 0.00000 0.99996 Y 0.09231 0.99573 0.00080 Z 0.99569 -0.09231 0.00860 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.51829 0.83788 0.83788 Rotational constants (GHZ): 73.30939 17.45869 17.45869 Zero-point vibrational energy 184458.7 (Joules/Mol) 44.08668 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.90 912.17 923.29 923.96 1542.05 (Kelvin) 1542.89 1717.43 1731.65 1731.79 1960.40 2457.02 2457.10 3569.42 3654.55 3654.74 4960.50 5124.24 5124.40 Zero-point correction= 0.070257 (Hartree/Particle) Thermal correction to Energy= 0.074091 Thermal correction to Enthalpy= 0.075035 Thermal correction to Gibbs Free Energy= 0.046759 Sum of electronic and zero-point Energies= -83.142951 Sum of electronic and thermal Energies= -83.139117 Sum of electronic and thermal Enthalpies= -83.138173 Sum of electronic and thermal Free Energies= -83.166449 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.493 11.966 59.512 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.203 Vibrational 44.715 6.004 3.076 Vibration 1 0.672 1.735 1.621 Q Log10(Q) Ln(Q) Total Bot 0.310765D-21 -21.507568 -49.523005 Total V=0 0.642912D+11 10.808152 24.886689 Vib (Bot) 0.786705D-32 -32.104188 -73.922625 Vib (Bot) 1 0.727629D+00 -0.138090 -0.317964 Vib (V=0) 0.162754D+01 0.211531 0.487068 Vib (V=0) 1 0.138286D+01 0.140779 0.324155 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.580600D+04 3.763877 8.666648 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000034203 -0.000000596 -0.000011264 2 1 -0.000044364 -0.000014346 0.000005844 3 1 -0.000046955 0.000007921 0.000010263 4 1 -0.000037423 -0.000001996 0.000022434 5 1 -0.000030493 -0.000019710 -0.000019923 6 1 -0.000024175 0.000030123 -0.000005640 7 7 -0.000066437 -0.000011126 0.000010753 8 5 0.000284049 0.000009729 -0.000012469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284049 RMS 0.000063447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00270 0.01771 0.01773 0.04279 0.05849 Eigenvalues --- 0.05853 0.08959 0.08964 0.12492 0.14446 Eigenvalues --- 0.14452 0.20279 0.30596 0.51246 0.51253 Eigenvalues --- 0.61332 0.94165 0.94176 Angle between quadratic step and forces= 47.68 degrees. Linear search not attempted -- first point. TrRot= 0.000150 0.000008 -0.000004 -0.000001 0.000000 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.34659 -0.00003 0.00000 0.00011 0.00026 -2.34633 Y1 0.30549 0.00000 0.00000 -0.00054 -0.00053 0.30496 Z1 -2.19470 -0.00001 0.00000 0.00012 0.00012 -2.19458 X2 -2.34658 -0.00004 0.00000 0.00009 0.00023 -2.34634 Y2 -2.05342 -0.00001 0.00000 0.00038 0.00039 -2.05303 Z2 0.83279 0.00001 0.00000 0.00040 0.00040 0.83318 X3 -2.34658 -0.00005 0.00000 -0.00009 0.00007 -2.34652 Y3 1.74792 0.00001 0.00000 0.00008 0.00009 1.74801 Z3 1.36192 0.00001 0.00000 -0.00042 -0.00043 1.36149 X4 2.07849 -0.00004 0.00000 -0.00084 -0.00069 2.07780 Y4 -0.24785 0.00000 0.00000 -0.00059 -0.00058 -0.24844 Z4 1.78069 0.00002 0.00000 0.00010 0.00010 1.78078 X5 2.07849 -0.00003 0.00000 -0.00088 -0.00073 2.07776 Y5 -1.41819 -0.00002 0.00000 0.00018 0.00019 -1.41800 Z5 -1.10499 -0.00002 0.00000 -0.00061 -0.00062 -1.10561 X6 2.07849 -0.00002 0.00000 -0.00067 -0.00052 2.07798 Y6 1.66604 0.00003 0.00000 0.00038 0.00039 1.66643 Z6 -0.67570 -0.00001 0.00000 0.00046 0.00046 -0.67524 X7 1.38194 -0.00007 0.00000 -0.00035 -0.00020 1.38174 Y7 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00002 Z7 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00002 X8 -1.77386 0.00028 0.00000 0.00144 0.00159 -1.77227 Y8 0.00000 0.00001 0.00000 0.00004 0.00005 0.00005 Z8 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.001586 0.001800 YES RMS Displacement 0.000495 0.001200 YES Predicted change in Energy=-2.577141D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-011|Freq|RB3LYP|6-31G(d)|B1H6N1|FEG17|0 9-May-2019|0||# freq b3lyp/6-31g(d) pop=(nbo,full) geom=connectivity|| BH3NH3 frequency and MOs||0,1|H,-1.24176,0.16166,-1.161387|H,-1.241755 ,-1.086623,0.440691|H,-1.241757,0.924962,0.720697|H,1.099892,-0.131159 ,0.942298|H,1.099891,-0.750475,-0.584736|H,1.099892,0.881633,-0.357565 |N,0.73129,0.,0.|B,-0.938686,0.,0.||Version=EM64W-G09RevD.01|State=1-A |HF=-83.2132079|RMSD=8.713e-009|RMSF=6.345e-005|ZeroPoint=0.0702566|Th ermal=0.074091|Dipole=2.2022124,0.000001,-0.0000013|DipoleDeriv=-0.194 6299,-0.0020065,0.0146842,0.0123651,-0.1132428,0.041208,-0.0887108,0.0 411963,-0.4036279,-0.1945748,0.0137443,-0.005604,-0.0829626,-0.3667306 ,0.1050798,0.0336229,0.1051028,-0.1501618,-0.1945595,-0.0116934,-0.009 1145,0.0705881,-0.2953521,-0.1463172,0.0549996,-0.1463435,-0.2215294,0 .1690372,0.0088428,-0.063418,0.0049793,0.2084863,0.0058079,-0.0358047, 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0.39882519||0.00003420,0.00000060,0.00001126,0.00004436,0.00001435,-0. 00000584,0.00004696,-0.00000792,-0.00001026,0.00003742,0.00000200,-0.0 0002243,0.00003049,0.00001971,0.00001992,0.00002418,-0.00003012,0.0000 0564,0.00006644,0.00001113,-0.00001075,-0.00028405,-0.00000973,0.00001 247|||@ WHEN YOU'VE SEEN ONE NUCLEAR WAR YOU'VE SEEN THEM ALL. Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 15:15:07 2019.