Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4396. 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 22-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ebr16\Labs\Computational Labs\2nd year\Inorg\EBR_NH3BH 3_FREQ.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; ----------- BH3NH3 FREQ ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.24176 -1.17092 -0.01264 H -1.24175 0.57451 1.02036 H -1.24175 0.59641 -1.00772 H 1.09679 0.95071 0.01026 H 1.0968 -0.48424 0.8182 H 1.0968 -0.46646 -0.82846 B -0.9368 0. 0. N 0.73127 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.241757 -1.170915 -0.012642 2 1 0 -1.241748 0.574511 1.020363 3 1 0 -1.241750 0.596408 -1.007720 4 1 0 1.096789 0.950708 0.010261 5 1 0 1.096802 -0.484236 0.818200 6 1 0 1.096800 -0.466461 -0.828463 7 5 0 -0.936799 -0.000001 0.000000 8 7 0 0.731265 -0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028204 0.000000 3 H 2.028204 2.028201 0.000000 4 H 3.157627 2.574992 2.574991 0.000000 5 H 2.575012 2.575001 3.157626 1.646763 0.000000 6 H 2.575008 3.157624 2.575003 1.646762 1.646759 7 B 1.210041 1.210041 1.210041 2.244868 2.244876 8 N 2.294344 2.294338 2.294339 1.018607 1.018603 6 7 8 6 H 0.000000 7 B 2.244874 0.000000 8 N 1.018603 1.668064 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.074275 1.229357 1.181663 2 1 0 -1.044699 -0.459990 1.268918 3 1 0 0.979746 -0.583356 1.270015 4 1 0 -0.060525 -1.002581 -1.047886 5 1 0 -0.795709 0.469215 -1.119641 6 1 0 0.848001 0.369055 -1.118750 7 5 0 0.002345 0.046779 0.935627 8 7 0 -0.001830 -0.036513 -0.730351 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4686359 17.4993016 17.4992919 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 40.4349898373 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) = -83.2246902175 A.U. after 11 cycles NFock= 11 Conv=0.60D-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 1.08D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.72D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 3.36D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.34D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 9.90D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 124 with 27 vectors. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22063 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 1.44148 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27028 2.27028 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44309 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90641 2.90642 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21877 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11334 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 1 1 H 1S 0.00004 -0.00063 0.00783 -0.00458 0.01966 2 2S 0.00008 0.00507 0.00792 -0.00439 0.01884 3 3PX 0.00000 -0.00002 -0.00008 0.00089 0.00018 4 3PY -0.00001 -0.00030 -0.00138 0.00005 -0.00047 5 3PZ 0.00002 -0.00008 -0.00076 0.00013 -0.00056 6 2 H 1S 0.00004 -0.00063 0.00783 -0.01473 -0.01380 7 2S 0.00008 0.00507 0.00792 -0.01412 -0.01323 8 3PX 0.00001 0.00026 0.00120 -0.00001 -0.00057 9 3PY 0.00001 0.00013 0.00056 -0.00068 0.00048 10 3PZ 0.00002 -0.00010 -0.00086 0.00047 0.00038 11 3 H 1S 0.00004 -0.00063 0.00783 0.01932 -0.00586 12 2S 0.00008 0.00507 0.00792 0.01851 -0.00562 13 3PX -0.00001 -0.00025 -0.00112 -0.00021 0.00059 14 3PY 0.00001 0.00016 0.00070 0.00043 0.00066 15 3PZ 0.00002 -0.00010 -0.00087 -0.00059 0.00014 16 4 H 1S 0.00022 0.00012 0.13830 0.06222 -0.26687 17 2S -0.00040 0.00134 0.01201 0.03510 -0.15055 18 3PX 0.00000 0.00001 0.00114 0.01197 0.00219 19 3PY -0.00008 0.00014 0.01867 0.00147 -0.00957 20 3PZ -0.00003 0.00022 0.00435 0.00138 -0.00591 21 5 H 1S 0.00022 0.00012 0.13830 -0.26223 0.07955 22 2S -0.00040 0.00134 0.01201 -0.14793 0.04487 23 3PX -0.00007 0.00011 0.01541 -0.00553 0.00870 24 3PY 0.00004 -0.00006 -0.00991 0.00756 0.00830 25 3PZ -0.00003 0.00023 0.00575 -0.00663 0.00146 26 6 H 1S 0.00022 0.00012 0.13830 0.20000 0.18732 27 2S -0.00040 0.00134 0.01201 0.11283 0.10567 28 3PX 0.00007 -0.00012 -0.01651 -0.00238 -0.00968 29 3PY 0.00003 -0.00005 -0.00797 -0.01024 0.00531 30 3PZ -0.00003 0.00023 0.00573 0.00530 0.00424 31 7 B 1S -0.00001 0.99298 -0.02704 0.00000 0.00000 32 2S -0.00017 0.05630 0.03784 0.00000 -0.00001 33 2PX 0.00000 0.00000 -0.00010 0.04544 0.01355 34 2PY -0.00001 -0.00007 -0.00207 -0.01354 0.04538 35 2PZ -0.00021 -0.00146 -0.04147 0.00056 -0.00230 36 3S -0.00073 -0.02600 -0.01979 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00002 -0.00173 -0.00052 38 3PY 0.00001 0.00007 0.00047 0.00052 -0.00173 39 3PZ 0.00024 0.00134 0.00933 -0.00002 0.00009 40 4XX 0.00000 -0.00921 -0.00343 0.00005 -0.00079 41 4YY 0.00000 -0.00921 -0.00339 0.00010 0.00018 42 4ZZ 0.00046 -0.00924 0.01340 -0.00015 0.00061 43 4XY 0.00000 0.00000 0.00000 -0.00125 -0.00022 44 4XZ 0.00000 0.00000 0.00005 -0.00694 -0.00208 45 4YZ 0.00003 0.00000 0.00097 0.00209 -0.00700 46 8 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 47 2S 0.03475 0.00002 0.42801 0.00000 0.00000 48 2PX 0.00000 0.00000 -0.00016 0.47418 0.14144 49 2PY -0.00004 -0.00002 -0.00319 -0.14132 0.47357 50 2PZ -0.00085 -0.00036 -0.06386 0.00588 -0.02404 51 3S 0.00450 0.00152 0.43480 0.00000 0.00000 52 3PX 0.00000 0.00000 -0.00005 0.24254 0.07234 53 3PY 0.00002 0.00009 -0.00104 -0.07229 0.24223 54 3PZ 0.00033 0.00170 -0.02083 0.00301 -0.01230 55 4XX -0.00828 -0.00020 -0.00880 -0.00141 0.01233 56 4YY -0.00828 -0.00020 -0.00879 0.00181 -0.01394 57 4ZZ -0.00847 -0.00058 -0.00782 -0.00039 0.00160 58 4XY 0.00000 0.00000 0.00000 0.01333 0.00121 59 4XZ 0.00000 0.00000 0.00000 -0.01933 -0.00566 60 4YZ -0.00001 -0.00002 0.00006 0.00542 -0.01784 6 7 8 9 10 O O O O V Eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 0.02812 1 1 H 1S 0.10019 -0.13724 0.25759 0.08693 0.01760 2 2S 0.07595 -0.14668 0.30140 0.10172 -0.10496 3 3PX -0.00045 0.00036 -0.00206 0.00502 -0.00009 4 3PY -0.00744 0.00594 -0.00540 -0.00217 -0.00143 5 3PZ -0.00258 -0.00095 -0.00442 -0.00149 0.00467 6 2 H 1S 0.10019 -0.13724 -0.05351 -0.26655 0.01760 7 2S 0.07595 -0.14668 -0.06261 -0.31189 -0.10497 8 3PX 0.00654 -0.00536 -0.00335 -0.00441 0.00150 9 3PY 0.00311 -0.00270 0.00431 -0.00315 0.00097 10 3PZ -0.00313 -0.00051 0.00077 0.00503 0.00455 11 3 H 1S 0.10019 -0.13725 -0.20408 0.17962 0.01760 12 2S 0.07595 -0.14668 -0.23879 0.21017 -0.10497 13 3PX -0.00611 0.00499 0.00548 -0.00084 -0.00138 14 3PY 0.00389 -0.00333 0.00086 0.00526 0.00115 15 3PZ -0.00314 -0.00050 0.00366 -0.00354 0.00455 16 4 H 1S -0.06602 -0.04112 0.06277 0.02118 -0.06483 17 2S -0.03296 -0.06123 0.06606 0.02229 -0.84306 18 3PX -0.00035 -0.00015 0.00061 -0.00161 0.00073 19 3PY -0.00570 -0.00243 0.00090 0.00041 0.01199 20 3PZ 0.00849 0.01008 -0.00219 -0.00074 0.00182 21 5 H 1S -0.06601 -0.04112 -0.04973 0.04377 -0.06482 22 2S -0.03295 -0.06123 -0.05234 0.04606 -0.84306 23 3PX -0.00509 -0.00242 -0.00131 -0.00011 0.00993 24 3PY 0.00378 0.00212 -0.00041 -0.00155 -0.00644 25 3PZ 0.00803 0.00986 0.00172 -0.00142 0.00272 26 6 H 1S -0.06601 -0.04112 -0.01304 -0.06496 -0.06482 27 2S -0.03295 -0.06123 -0.01372 -0.06836 -0.84307 28 3PX 0.00550 0.00265 0.00095 0.00082 -0.01065 29 3PY 0.00314 0.00181 -0.00139 0.00089 -0.00519 30 3PZ 0.00803 0.00987 0.00051 0.00217 0.00271 31 7 B 1S -0.16043 0.09551 0.00000 0.00000 -0.01378 32 2S 0.24181 -0.16417 0.00000 0.00000 0.01916 33 2PX -0.00018 -0.00059 -0.09793 0.36132 0.00029 34 2PY -0.00370 -0.01173 0.36088 0.09776 0.00590 35 2PZ -0.07398 -0.23464 -0.01779 -0.00579 0.11797 36 3S 0.15365 -0.13997 0.00000 0.00000 0.21156 37 3PX -0.00003 -0.00012 -0.04115 0.15180 0.00056 38 3PY -0.00063 -0.00249 0.15162 0.04107 0.01116 39 3PZ -0.01270 -0.04990 -0.00748 -0.00243 0.22339 40 4XX -0.00312 -0.01772 -0.01894 -0.00905 -0.00123 41 4YY -0.00309 -0.01760 0.01938 0.00919 -0.00124 42 4ZZ 0.01024 0.03151 -0.00044 -0.00014 -0.00568 43 4XY 0.00000 0.00001 0.01041 -0.02154 0.00000 44 4XZ 0.00004 0.00014 -0.00203 0.00687 -0.00001 45 4YZ 0.00077 0.00284 0.00461 0.00108 -0.00026 46 8 N 1S -0.01264 -0.05033 0.00000 0.00000 -0.13142 47 2S 0.02581 0.12067 0.00000 0.00000 0.19938 48 2PX 0.00098 0.00095 0.01880 -0.06938 -0.00040 49 2PY 0.01954 0.01898 -0.06930 -0.01877 -0.00802 50 2PZ 0.39066 0.37959 0.00341 0.00111 -0.16032 51 3S 0.05279 0.22894 0.00000 0.00000 1.77328 52 3PX 0.00062 0.00064 0.00610 -0.02251 -0.00075 53 3PY 0.01232 0.01279 -0.02248 -0.00609 -0.01505 54 3PZ 0.24620 0.25571 0.00111 0.00036 -0.30096 55 4XX -0.00144 0.00033 -0.00501 -0.00233 -0.04114 56 4YY -0.00143 0.00031 0.00630 0.00275 -0.04111 57 4ZZ 0.00290 -0.01052 -0.00129 -0.00042 -0.02856 58 4XY 0.00000 0.00000 0.00259 -0.00499 0.00000 59 4XZ 0.00001 -0.00003 -0.00427 0.01559 0.00004 60 4YZ 0.00025 -0.00063 0.01494 0.00400 0.00073 11 12 13 14 15 V V V V V Eigenvalues -- 0.10580 0.10580 0.18568 0.22063 0.22063 1 1 H 1S 0.00423 0.00594 -0.04527 -0.09028 -0.05201 2 2S -0.01581 -0.02219 -0.31433 -1.64155 -0.94564 3 3PX 0.00177 -0.00122 -0.00020 -0.00859 0.01491 4 3PY 0.00024 0.00056 -0.00324 0.00048 -0.00093 5 3PZ 0.00206 0.00289 0.01339 -0.00015 -0.00008 6 2 H 1S -0.00726 0.00069 -0.04528 0.00010 0.10418 7 2S 0.02712 -0.00260 -0.31447 0.00182 1.89444 8 3PX 0.00027 -0.00099 0.00353 -0.00770 -0.00003 9 3PY 0.00019 0.00191 0.00240 0.01541 -0.00002 10 3PZ -0.00358 0.00025 0.01310 -0.00075 0.00017 11 3 H 1S 0.00303 -0.00664 -0.04528 0.09018 -0.05218 12 2S -0.01132 0.02478 -0.31445 1.63972 -0.94879 13 3PX 0.00123 0.00017 -0.00323 0.00479 0.00822 14 3PY 0.00161 0.00079 0.00281 0.00718 0.01244 15 3PZ 0.00141 -0.00330 0.01310 -0.00022 -0.00073 16 4 H 1S -0.08051 -0.11303 0.04232 0.04714 0.02716 17 2S -0.91192 -1.28025 0.43320 0.08952 0.05158 18 3PX -0.00647 0.00497 -0.00011 0.00062 -0.00129 19 3PY 0.00325 0.00370 -0.00185 -0.00170 -0.00088 20 3PZ 0.00317 0.00446 0.00409 -0.01595 -0.00919 21 5 H 1S -0.05763 0.12623 0.04232 -0.04709 0.02725 22 2S -0.65278 1.42989 0.43322 -0.08940 0.05175 23 3PX -0.00249 -0.00539 -0.00170 0.00036 -0.00112 24 3PY -0.00713 -0.00076 0.00133 -0.00027 -0.00122 25 3PZ 0.00274 -0.00515 0.00393 0.01603 -0.00920 26 6 H 1S 0.13813 -0.01321 0.04232 -0.00005 -0.05440 27 2S 1.56470 -0.14962 0.43321 -0.00009 -0.10329 28 3PX 0.00445 0.00324 0.00185 0.00064 -0.00084 29 3PY 0.00107 -0.00743 0.00111 -0.00127 0.00048 30 3PZ -0.00576 0.00091 0.00393 0.00008 0.01848 31 7 B 1S 0.00000 0.00000 0.03311 0.00000 0.00000 32 2S 0.00000 0.00000 -0.02363 -0.00001 0.00000 33 2PX -0.02752 0.01718 0.00090 -0.13494 0.27111 34 2PY -0.01716 -0.02749 0.01801 0.27078 0.13474 35 2PZ 0.00093 0.00133 0.36051 -0.01318 -0.00740 36 3S 0.00000 0.00001 -0.16979 -0.00002 -0.00004 37 3PX 0.11914 -0.07439 0.00340 -0.84367 1.69507 38 3PY 0.07427 0.11899 0.06796 1.69308 0.84241 39 3PZ -0.00401 -0.00577 1.36106 -0.08248 -0.04632 40 4XX 0.00281 0.00304 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0.00000 0.00000 0.00000 0.00000 0.00117 Gross orbital populations: 1 1 1 H 1S 0.52246 2 2S 0.58888 3 3PX 0.00108 4 3PY 0.00373 5 3PZ 0.00079 6 2 H 1S 0.52246 7 2S 0.58889 8 3PX 0.00312 9 3PY 0.00153 10 3PZ 0.00096 11 3 H 1S 0.52246 12 2S 0.58889 13 3PX 0.00286 14 3PY 0.00179 15 3PZ 0.00096 16 4 H 1S 0.50803 17 2S 0.16572 18 3PX 0.00420 19 3PY 0.01345 20 3PZ 0.00633 21 5 H 1S 0.50803 22 2S 0.16572 23 3PX 0.01049 24 3PY 0.00678 25 3PZ 0.00671 26 6 H 1S 0.50803 27 2S 0.16573 28 3PX 0.01142 29 3PY 0.00586 30 3PZ 0.00670 31 7 B 1S 1.99158 32 2S 0.51485 33 2PX 0.60232 34 2PY 0.60161 35 2PZ 0.31601 36 3S 0.33514 37 3PX 0.25532 38 3PY 0.25480 39 3PZ 0.04326 40 4XX 0.01262 41 4YY 0.01289 42 4ZZ 0.00896 43 4XY 0.00921 44 4XZ 0.00319 45 4YZ 0.00260 46 8 N 1S 1.99170 47 2S 0.78804 48 2PX 0.80878 49 2PY 0.80906 50 2PZ 0.92274 51 3S 0.84750 52 3PX 0.43256 53 3PY 0.43292 54 3PZ 0.57252 55 4XX -0.01099 56 4YY -0.01039 57 4ZZ -0.01306 58 4XY 0.00403 59 4XZ 0.00869 60 4YZ 0.00748 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766712 -0.020038 -0.020037 0.003400 -0.001439 -0.001439 2 H -0.020038 0.766724 -0.020038 -0.001439 -0.001439 0.003400 3 H -0.020037 -0.020038 0.766714 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418970 -0.021357 -0.021358 5 H -0.001439 -0.001439 0.003400 -0.021357 0.418970 -0.021358 6 H -0.001439 0.003400 -0.001439 -0.021358 -0.021358 0.418973 7 B 0.417342 0.417340 0.417343 -0.017536 -0.017535 -0.017535 8 N -0.027545 -0.027546 -0.027546 0.338484 0.338484 0.338484 7 8 1 H 0.417342 -0.027545 2 H 0.417340 -0.027546 3 H 0.417343 -0.027546 4 H -0.017536 0.338484 5 H -0.017535 0.338484 6 H -0.017535 0.338484 7 B 3.582081 0.182856 8 N 0.182856 6.475919 Mulliken charges: 1 1 H -0.116956 2 H -0.116964 3 H -0.116958 4 H 0.302276 5 H 0.302275 6 H 0.302272 7 B 0.035645 8 N -0.591590 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315232 8 N 0.315232 APT charges: 1 1 H -0.235409 2 H -0.235401 3 H -0.235391 4 H 0.180585 5 H 0.180591 6 H 0.180591 7 B 0.527745 8 N -0.363312 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178456 8 N 0.178456 Electronic spatial extent (au): = 117.9533 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0139 Y= -0.2779 Z= -5.5582 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5764 ZZ= -16.1069 XY= -0.0001 XZ= -0.0013 YZ= -0.0266 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1764 ZZ= -0.3541 XY= -0.0001 XZ= -0.0013 YZ= -0.0266 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2280 YYY= -2.7734 ZZZ= -18.3852 XYY= -0.3087 XXY= 1.1585 XXZ= -8.1774 XZZ= -0.0058 YZZ= -0.1133 YYZ= -8.0051 XYZ= 0.0112 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2981 YYYY= -34.3236 ZZZZ= -106.5423 XXXY= -0.0174 XXXZ= -0.2324 YYYX= 0.0187 YYYZ= -1.0473 ZZZX= -0.0898 ZZZY= -1.7972 XXYY= -11.5385 XXZZ= -23.4156 YYZZ= -23.6002 XXYZ= -1.3704 YYXZ= 0.1111 ZZXY= -0.0118 N-N= 4.043498983729D+01 E-N=-2.729565482935D+02 KE= 8.236638621820D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413431 21.956808 2 O -6.674653 10.799454 3 O -0.947389 1.854137 4 O -0.547840 1.347938 5 O -0.547839 1.347935 6 O -0.503768 1.216543 7 O -0.346818 1.213967 8 O -0.266990 0.723205 9 O -0.266990 0.723205 10 V 0.028116 1.063503 11 V 0.105802 1.056159 12 V 0.105802 1.056160 13 V 0.185680 1.078858 14 V 0.220633 0.666551 15 V 0.220634 0.666553 16 V 0.249557 1.207390 17 V 0.455003 1.389707 18 V 0.455005 1.389705 19 V 0.478557 1.641491 20 V 0.652938 1.724207 21 V 0.652939 1.724198 22 V 0.668619 2.060977 23 V 0.788717 2.228207 24 V 0.801330 2.818004 25 V 0.801332 2.818015 26 V 0.887372 2.302782 27 V 0.956545 2.076313 28 V 0.956546 2.076315 29 V 0.999421 2.325140 30 V 1.184978 2.115827 31 V 1.184981 2.115830 32 V 1.441476 2.589146 33 V 1.549008 2.505684 34 V 1.549009 2.505686 35 V 1.660682 2.851515 36 V 1.760702 2.729963 37 V 1.760704 2.729965 38 V 2.005153 2.906545 39 V 2.086577 2.772312 40 V 2.180917 3.442020 41 V 2.180922 3.442025 42 V 2.270284 3.109383 43 V 2.270285 3.109382 44 V 2.294350 3.614710 45 V 2.443093 3.301691 46 V 2.443095 3.301693 47 V 2.447990 3.174358 48 V 2.691518 3.490050 49 V 2.691519 3.490049 50 V 2.724470 3.721898 51 V 2.906415 3.974053 52 V 2.906418 3.974057 53 V 3.040190 4.391619 54 V 3.163383 5.630176 55 V 3.218765 4.592790 56 V 3.218767 4.592792 57 V 3.401666 5.212713 58 V 3.401673 5.212731 59 V 3.637072 7.738855 60 V 4.113343 9.217328 Total kinetic energy from orbitals= 8.236638621820D+01 Exact polarizability: 24.111 0.000 24.107 -0.003 -0.058 22.957 Approx polarizability: 31.244 -0.001 31.232 -0.012 -0.244 26.355 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: BH3NH3 FREQ Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.05826 0.04387 2 H 1 S Ryd( 2S) 0.00014 0.80212 3 H 1 px Ryd( 2p) 0.00002 2.33377 4 H 1 py Ryd( 2p) 0.00030 2.91650 5 H 1 pz Ryd( 2p) 0.00007 2.32128 6 H 2 S Val( 1S) 1.05827 0.04387 7 H 2 S Ryd( 2S) 0.00014 0.80212 8 H 2 px Ryd( 2p) 0.00023 2.78898 9 H 2 py Ryd( 2p) 0.00006 2.43803 10 H 2 pz Ryd( 2p) 0.00009 2.34455 11 H 3 S Val( 1S) 1.05827 0.04387 12 H 3 S Ryd( 2S) 0.00014 0.80212 13 H 3 px Ryd( 2p) 0.00020 2.73027 14 H 3 py Ryd( 2p) 0.00009 2.49639 15 H 3 pz Ryd( 2p) 0.00009 2.34488 16 H 4 S Val( 1S) 0.56150 0.09976 17 H 4 S Ryd( 2S) 0.00110 0.55199 18 H 4 px Ryd( 2p) 0.00022 2.30027 19 H 4 py Ryd( 2p) 0.00057 2.93407 20 H 4 pz Ryd( 2p) 0.00030 2.35320 21 H 5 S Val( 1S) 0.56150 0.09976 22 H 5 S Ryd( 2S) 0.00110 0.55198 23 H 5 px Ryd( 2p) 0.00046 2.72789 24 H 5 py Ryd( 2p) 0.00032 2.47269 25 H 5 pz Ryd( 2p) 0.00031 2.38698 26 H 6 S Val( 1S) 0.56150 0.09976 27 H 6 S Ryd( 2S) 0.00110 0.55198 28 H 6 px Ryd( 2p) 0.00049 2.79068 29 H 6 py Ryd( 2p) 0.00029 2.41035 30 H 6 pz Ryd( 2p) 0.00031 2.38652 31 B 7 S Cor( 1S) 1.99948 -6.58902 32 B 7 S Val( 2S) 0.85099 0.04279 33 B 7 S Ryd( 3S) 0.00019 0.80499 34 B 7 S Ryd( 4S) 0.00001 3.57321 35 B 7 px Val( 2p) 0.95392 0.11550 36 B 7 px Ryd( 3p) 0.00097 0.44953 37 B 7 py Val( 2p) 0.95256 0.11545 38 B 7 py Ryd( 3p) 0.00098 0.44961 39 B 7 pz Val( 2p) 0.40663 0.09580 40 B 7 pz Ryd( 3p) 0.00133 0.48322 41 B 7 dxy Ryd( 3d) 0.00091 1.96791 42 B 7 dxz Ryd( 3d) 0.00010 1.72012 43 B 7 dyz Ryd( 3d) 0.00008 1.68992 44 B 7 dx2y2 Ryd( 3d) 0.00094 1.99933 45 B 7 dz2 Ryd( 3d) 0.00142 1.93695 46 N 8 S Cor( 1S) 1.99973 -14.26088 47 N 8 S Val( 2S) 1.43848 -0.67187 48 N 8 S Ryd( 3S) 0.00104 1.39022 49 N 8 S Ryd( 4S) 0.00000 3.83674 50 N 8 px Val( 2p) 1.44429 -0.27996 51 N 8 px Ryd( 3p) 0.00046 0.76248 52 N 8 py Val( 2p) 1.44475 -0.28001 53 N 8 py Ryd( 3p) 0.00047 0.76257 54 N 8 pz Val( 2p) 1.62665 -0.30113 55 N 8 pz Ryd( 3p) 0.00336 0.79986 56 N 8 dxy Ryd( 3d) 0.00024 2.35923 57 N 8 dxz Ryd( 3d) 0.00117 2.19112 58 N 8 dyz Ryd( 3d) 0.00105 2.13618 59 N 8 dx2y2 Ryd( 3d) 0.00034 2.41427 60 N 8 dz2 Ryd( 3d) 0.00005 2.29958 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05878 0.00000 1.05826 0.00052 1.05878 H 2 -0.05879 0.00000 1.05827 0.00052 1.05879 H 3 -0.05878 0.00000 1.05827 0.00052 1.05878 H 4 0.43631 0.00000 0.56150 0.00219 0.56369 H 5 0.43631 0.00000 0.56150 0.00219 0.56369 H 6 0.43631 0.00000 0.56150 0.00219 0.56369 B 7 -0.17049 1.99948 3.16409 0.00692 5.17049 N 8 -0.96209 1.99973 5.95417 0.00819 7.96209 ======================================================================= * Total * 0.00000 3.99921 13.97756 0.02323 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97756 ( 99.8397% of 14) Natural Minimal Basis 17.97677 ( 99.8709% of 18) Natural Rydberg Basis 0.02323 ( 0.1291% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.06) H 2 1S( 1.06) H 3 1S( 1.06) H 4 1S( 0.56) H 5 1S( 0.56) H 6 1S( 0.56) B 7 [core]2S( 0.85)2p( 2.31) N 8 [core]2S( 1.44)2p( 4.52) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.95499 0.04501 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95578 ( 99.684% of 14) ================== ============================ Total Lewis 17.95499 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03581 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04501 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99085) BD ( 1) H 1 - B 7 ( 53.13%) 0.7289* H 1 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0010 -0.0165 -0.0072 ( 46.87%) 0.6847* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.0502 -0.0004 0.8248 -0.0062 0.1849 0.0158 0.0031 0.0001 0.0013 -0.0253 -0.0159 2. (1.99085) BD ( 1) H 2 - B 7 ( 53.13%) 0.7289* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0145 0.0068 -0.0084 ( 46.87%) 0.6846* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.7297 0.0063 -0.3525 0.0039 0.2458 0.0153 0.0200 -0.0047 -0.0024 0.0153 -0.0155 3. (1.99085) BD ( 1) H 3 - B 7 ( 53.13%) 0.7289* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0135 0.0085 -0.0084 ( 46.87%) 0.6846* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.6812 -0.0058 -0.4385 0.0046 0.2465 0.0153 -0.0231 0.0044 -0.0030 0.0101 -0.0155 4. (1.99648) BD ( 1) H 4 - N 8 ( 27.86%) 0.5278* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0019 -0.0313 -0.0033 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.0505 0.0009 0.8307 0.0148 0.3023 0.0038 -0.0015 -0.0012 -0.0190 0.0122 0.0037 5. (1.99648) BD ( 1) H 5 - N 8 ( 27.86%) 0.5278* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0260 0.0169 -0.0056 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.6815 0.0122 -0.4326 -0.0078 0.3638 0.0049 0.0096 -0.0170 0.0108 -0.0050 0.0012 6. (1.99648) BD ( 1) H 6 - N 8 ( 27.86%) 0.5278* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0279 -0.0137 0.0056 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7293 0.0131 0.3466 0.0063 -0.3631 -0.0049 0.0082 -0.0182 -0.0087 0.0072 -0.0012 7. (1.99381) BD ( 1) B 7 - N 8 ( 18.11%) 0.4256* B 7 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3930 -0.0205 0.0003 -0.0023 -0.0001 -0.0458 -0.0013 -0.9164 -0.0261 0.0000 0.0002 0.0044 -0.0001 0.0505 ( 81.89%) 0.9049* N 8 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) 0.0001 0.5943 0.0161 0.0003 0.0020 -0.0001 0.0401 -0.0022 0.8019 -0.0434 0.0000 0.0000 -0.0002 0.0000 -0.0024 8. (1.99947) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99973) CR ( 1) N 8 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00014) RY*( 1) H 1 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0018 0.0273 -0.1400 11. (0.00001) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 3) H 1 s( 0.10%)p99.99( 99.90%) 13. (0.00001) RY*( 4) H 1 s( 1.97%)p49.87( 98.03%) 14. (0.00014) RY*( 1) H 2 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0311 -0.0222 -0.1374 15. (0.00001) RY*( 2) H 2 s( 0.12%)p99.99( 99.88%) 16. (0.00001) RY*( 3) H 2 s( 0.05%)p99.99( 99.95%) 17. (0.00001) RY*( 4) H 2 s( 1.90%)p51.70( 98.10%) 18. (0.00014) RY*( 1) H 3 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0283 -0.0258 -0.1374 19. (0.00001) RY*( 2) H 3 s( 0.10%)p99.99( 99.90%) 20. (0.00001) RY*( 3) H 3 s( 0.07%)p99.99( 99.93%) 21. (0.00001) RY*( 4) H 3 s( 1.90%)p51.71( 98.10%) 22. (0.00119) RY*( 1) H 4 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0018 0.0267 -0.2958 23. (0.00022) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9981 -0.0608 0.0004 24. (0.00021) RY*( 3) H 4 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 -0.0059 -0.0909 0.9505 25. (0.00001) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 26. (0.00119) RY*( 1) H 5 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0339 -0.0376 -0.2927 27. (0.00022) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5517 0.8329 -0.0431 28. (0.00021) RY*( 3) H 5 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 -0.1131 0.1236 0.9401 29. (0.00001) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 30. (0.00119) RY*( 1) H 6 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.0379 -0.0332 -0.2927 31. (0.00022) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.4464 0.8937 -0.0436 32. (0.00021) RY*( 3) H 6 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.1263 0.1089 0.9402 33. (0.00001) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 34. (0.00100) RY*( 1) B 7 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 -0.0029 0.0000 -0.0023 0.1125 -0.2496 0.0016 0.0220 0.0010 35. (0.00100) RY*( 2) B 7 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0028 0.0133 0.9602 -0.0007 -0.0480 -0.0233 0.0002 -0.2361 0.1368 0.0208 36. (0.00067) RY*( 3) B 7 s( 1.84%)p50.81( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0567 0.1224 0.0001 -0.0024 0.0023 -0.0482 0.0469 -0.9648 0.0000 0.0009 0.0185 -0.0005 0.2141 37. (0.00002) RY*( 4) B 7 s( 98.99%)p 0.00( 0.14%)d 0.01( 0.87%) 38. (0.00000) RY*( 5) B 7 s( 98.41%)p 0.02( 1.59%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) B 7 s( 0.00%)p 1.00( 1.50%)d65.85( 98.50%) 40. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 6.15%)d15.25( 93.85%) 41. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 5.73%)d16.46( 94.27%) 42. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 1.91%)d51.39( 98.09%) 43. (0.00000) RY*(10) B 7 s( 0.74%)p 6.85( 5.07%)d99.99( 94.18%) 44. (0.00048) RY*( 1) N 8 s( 59.91%)p 0.63( 37.73%)d 0.04( 2.36%) 0.0000 -0.0191 0.7731 -0.0317 -0.0001 -0.0015 -0.0017 -0.0306 -0.0349 -0.6125 0.0000 -0.0007 -0.0131 0.0003 -0.1529 45. (0.00032) RY*( 2) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0258 0.0560 -0.0002 -0.0005 -0.0001 -0.0001 -0.1683 0.9831 -0.0100 -0.0352 -0.0034 46. (0.00032) RY*( 3) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0005 0.0257 0.0559 -0.0013 -0.0027 0.0409 0.0070 0.9576 -0.2654 -0.0836 47. (0.00003) RY*( 4) N 8 s( 38.62%)p 1.59( 61.31%)d 0.00( 0.06%) 48. (0.00000) RY*( 5) N 8 s( 99.67%)p 0.00( 0.32%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) N 8 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 50. (0.00000) RY*( 7) N 8 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 51. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 52. (0.00000) RY*( 9) N 8 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 53. (0.00000) RY*(10) N 8 s( 1.85%)p 0.31( 0.57%)d52.76( 97.58%) 54. (0.00206) BD*( 1) H 1 - B 7 ( 46.87%) 0.6847* H 1 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0010 0.0165 0.0072 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.0502 0.0004 -0.8248 0.0062 -0.1849 -0.0158 -0.0031 -0.0001 -0.0013 0.0253 0.0159 55. (0.00206) BD*( 1) H 2 - B 7 ( 46.87%) 0.6846* H 2 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0145 -0.0068 0.0084 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.7297 -0.0063 0.3525 -0.0039 -0.2458 -0.0153 -0.0200 0.0047 0.0024 -0.0153 0.0155 56. (0.00206) BD*( 1) H 3 - B 7 ( 46.87%) 0.6846* H 3 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0135 -0.0085 0.0084 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.6812 0.0058 0.4385 -0.0046 -0.2465 -0.0153 0.0231 -0.0044 0.0030 -0.0101 0.0155 57. (0.00812) BD*( 1) H 4 - N 8 ( 72.14%) 0.8494* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0019 -0.0313 -0.0033 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.0505 0.0009 0.8307 0.0148 0.3023 0.0038 -0.0015 -0.0012 -0.0190 0.0122 0.0037 58. (0.00812) BD*( 1) H 5 - N 8 ( 72.14%) 0.8494* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0260 0.0169 -0.0056 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.6815 0.0122 -0.4326 -0.0078 0.3638 0.0049 0.0096 -0.0170 0.0108 -0.0050 0.0012 59. (0.00812) BD*( 1) H 6 - N 8 ( 72.14%) 0.8494* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0279 -0.0137 0.0056 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7293 0.0131 0.3466 0.0063 -0.3631 -0.0049 0.0082 -0.0182 -0.0087 0.0072 -0.0012 60. (0.00526) BD*( 1) B 7 - N 8 ( 81.89%) 0.9049* B 7 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3930 -0.0205 0.0003 -0.0023 -0.0001 -0.0458 -0.0013 -0.9164 -0.0261 0.0000 0.0002 0.0044 -0.0001 0.0505 ( 18.11%) -0.4256* N 8 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) 0.0001 0.5943 0.0161 0.0003 0.0020 -0.0001 0.0401 -0.0022 0.8019 -0.0434 0.0000 0.0000 -0.0002 0.0000 -0.0024 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) H 1 - B 7 101.7 266.5 -- -- -- 76.2 86.5 2.0 2. BD ( 1) H 2 - B 7 106.0 25.8 -- -- -- 72.0 205.7 2.0 3. BD ( 1) H 3 - B 7 106.0 147.2 -- -- -- 71.9 327.3 2.0 4. BD ( 1) H 4 - N 8 71.8 86.5 -- -- -- 109.9 266.5 1.7 5. BD ( 1) H 5 - N 8 67.5 327.5 -- -- -- 114.2 147.6 1.7 6. BD ( 1) H 6 - N 8 67.6 205.5 -- -- -- 114.1 25.4 1.7 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - B 7 / 57. BD*( 1) H 4 - N 8 2.15 0.76 0.036 1. BD ( 1) H 1 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 2. BD ( 1) H 2 - B 7 / 59. BD*( 1) H 6 - N 8 2.15 0.76 0.036 2. BD ( 1) H 2 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 3. BD ( 1) H 3 - B 7 / 58. BD*( 1) H 5 - N 8 2.15 0.76 0.036 3. BD ( 1) H 3 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 4. BD ( 1) H 4 - N 8 / 35. RY*( 2) B 7 0.52 1.22 0.023 4. BD ( 1) H 4 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 5. BD ( 1) H 5 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 6. BD ( 1) H 6 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 7. BD ( 1) B 7 - N 8 / 22. RY*( 1) H 4 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 26. RY*( 1) H 5 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 30. RY*( 1) H 6 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 57. BD*( 1) H 4 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 58. BD*( 1) H 5 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 59. BD*( 1) H 6 - N 8 1.47 1.02 0.035 8. CR ( 1) B 7 / 60. BD*( 1) B 7 - N 8 1.02 6.86 0.075 9. CR ( 1) N 8 / 36. RY*( 3) B 7 0.92 14.87 0.104 9. CR ( 1) N 8 / 60. BD*( 1) B 7 - N 8 0.51 14.53 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - B 7 1.99085 -0.33981 57(v),60(g) 2. BD ( 1) H 2 - B 7 1.99085 -0.33981 59(v),60(g) 3. BD ( 1) H 3 - B 7 1.99085 -0.33981 58(v),60(g) 4. BD ( 1) H 4 - N 8 1.99648 -0.67477 60(g),35(v) 5. BD ( 1) H 5 - N 8 1.99648 -0.67477 60(g) 6. BD ( 1) H 6 - N 8 1.99648 -0.67477 60(g) 7. BD ( 1) B 7 - N 8 1.99381 -0.59796 57(g),58(g),59(g),22(v) 26(v),30(v) 8. CR ( 1) B 7 1.99947 -6.58909 60(g) 9. CR ( 1) N 8 1.99973 -14.26075 36(v),60(g) 10. RY*( 1) H 1 0.00014 0.83238 11. RY*( 2) H 1 0.00001 2.33377 12. RY*( 3) H 1 0.00000 2.91817 13. RY*( 4) H 1 0.00001 2.28716 14. RY*( 1) H 2 0.00014 0.83237 15. RY*( 2) H 2 0.00001 2.79108 16. RY*( 3) H 2 0.00001 2.43852 17. RY*( 4) H 2 0.00001 2.30950 18. RY*( 1) H 3 0.00014 0.83238 19. RY*( 2) H 3 0.00001 2.73211 20. RY*( 3) H 3 0.00001 2.49717 21. RY*( 4) H 3 0.00001 2.30982 22. RY*( 1) H 4 0.00119 0.71998 23. RY*( 2) H 4 0.00022 2.29792 24. RY*( 3) H 4 0.00021 2.15138 25. RY*( 4) H 4 0.00001 2.96011 26. RY*( 1) H 5 0.00119 0.71998 27. RY*( 2) H 5 0.00022 2.29792 28. RY*( 3) H 5 0.00021 2.15138 29. RY*( 4) H 5 0.00001 2.96012 30. RY*( 1) H 6 0.00119 0.71998 31. RY*( 2) H 6 0.00022 2.29792 32. RY*( 3) H 6 0.00021 2.15138 33. RY*( 4) H 6 0.00001 2.96012 34. RY*( 1) B 7 0.00100 0.54823 35. RY*( 2) B 7 0.00100 0.54823 36. RY*( 3) B 7 0.00067 0.60728 37. RY*( 4) B 7 0.00002 0.82441 38. RY*( 5) B 7 0.00000 3.51455 39. RY*( 6) B 7 0.00000 1.94008 40. RY*( 7) B 7 0.00000 1.64292 41. RY*( 8) B 7 0.00000 1.62875 42. RY*( 9) B 7 0.00000 1.95528 43. RY*( 10) B 7 0.00000 1.83433 44. RY*( 1) N 8 0.00048 1.25772 45. RY*( 2) N 8 0.00032 2.28893 46. RY*( 3) N 8 0.00032 2.28892 47. RY*( 4) N 8 0.00003 0.95480 48. RY*( 5) N 8 0.00000 3.82320 49. RY*( 6) N 8 0.00000 2.25280 50. RY*( 7) N 8 0.00000 0.76442 51. RY*( 8) N 8 0.00000 0.76445 52. RY*( 9) N 8 0.00000 2.25284 53. RY*( 10) N 8 0.00000 2.29886 54. BD*( 1) H 1 - B 7 0.00206 0.48687 55. BD*( 1) H 2 - B 7 0.00206 0.48687 56. BD*( 1) H 3 - B 7 0.00206 0.48687 57. BD*( 1) H 4 - N 8 0.00812 0.41799 58. BD*( 1) H 5 - N 8 0.00812 0.41800 59. BD*( 1) H 6 - N 8 0.00812 0.41800 60. BD*( 1) B 7 - N 8 0.00526 0.26753 ------------------------------- Total Lewis 17.95499 ( 99.7499%) Valence non-Lewis 0.03581 ( 0.1989%) Rydberg non-Lewis 0.00921 ( 0.0512%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0006 0.0008 0.0014 16.6458 26.2463 40.6987 Low frequencies --- 266.5672 632.3100 639.3297 Diagonal vibrational polarizability: 2.5461138 2.5518264 5.0139597 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 -- 266.5659 632.3098 639.3296 Red. masses -- 1.0078 4.9954 1.0451 Frc consts -- 0.0422 1.1767 0.2517 IR Inten -- 0.0000 13.9943 3.5406 Atom AN X Y Z X Y Z X Y Z 1 1 -0.36 0.02 0.00 0.00 0.05 0.29 0.14 0.03 -0.22 2 1 0.16 -0.33 0.02 -0.03 0.00 0.29 0.10 0.07 0.46 3 1 0.20 0.30 -0.02 0.03 -0.01 0.28 0.12 0.07 -0.24 4 1 -0.45 0.03 0.00 0.00 -0.02 -0.35 0.19 0.06 -0.29 5 1 0.25 0.37 -0.02 0.00 -0.02 -0.37 0.18 0.09 -0.31 6 1 0.20 -0.40 0.02 0.00 -0.02 -0.36 0.16 0.10 0.58 7 5 0.00 0.00 0.00 0.00 0.02 0.48 -0.03 -0.01 0.00 8 7 0.00 0.00 0.00 0.00 -0.02 -0.36 -0.04 -0.02 0.00 4 5 6 A A A Frequencies -- 640.8074 1069.1927 1069.7719 Red. masses -- 1.0452 1.3341 1.3352 Frc consts -- 0.2529 0.8986 0.9003 IR Inten -- 3.5397 40.4773 40.6077 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.08 0.41 0.15 -0.01 -0.23 0.06 -0.01 0.59 2 1 0.07 -0.14 0.00 0.05 0.03 0.62 0.07 -0.16 -0.09 3 1 0.03 -0.14 -0.39 0.09 0.08 -0.39 -0.03 -0.13 -0.49 4 1 0.09 -0.13 0.52 -0.12 -0.01 0.16 -0.04 0.05 -0.42 5 1 0.06 -0.20 -0.49 -0.09 -0.05 0.28 0.00 0.11 0.35 6 1 0.09 -0.19 0.00 -0.07 -0.04 -0.44 -0.05 0.12 0.06 7 5 -0.01 0.03 0.00 -0.13 -0.04 0.00 -0.04 0.13 -0.01 8 7 -0.02 0.04 0.00 0.10 0.03 0.00 0.03 -0.10 0.00 7 8 9 A A A Frequencies -- 1196.7770 1203.5229 1204.0389 Red. masses -- 1.1452 1.0607 1.0611 Frc consts -- 0.9664 0.9052 0.9063 IR Inten -- 108.7391 3.5198 3.6366 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.14 0.55 0.56 0.04 -0.18 0.49 -0.12 0.23 2 1 0.16 0.11 0.55 0.28 -0.66 -0.04 -0.21 0.15 -0.25 3 1 -0.15 0.10 0.53 -0.20 -0.04 0.29 0.38 0.64 0.04 4 1 0.00 0.00 -0.02 -0.01 0.00 0.01 -0.01 0.00 -0.02 5 1 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.01 -0.01 0.00 6 1 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.02 7 5 0.00 0.00 -0.11 -0.05 0.05 0.00 -0.05 -0.05 0.00 8 7 0.00 0.00 -0.02 -0.01 0.01 0.00 -0.01 -0.01 0.00 10 11 12 A A A Frequencies -- 1329.9676 1676.1784 1676.6009 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2289 1.7472 1.7482 IR Inten -- 113.6771 27.5275 27.5511 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 -0.01 2 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.01 3 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 4 1 -0.01 -0.18 0.54 0.58 0.05 -0.19 0.47 -0.13 0.23 5 1 -0.18 0.14 0.53 -0.19 -0.01 0.28 0.39 0.63 0.02 6 1 0.19 0.12 0.53 0.27 -0.66 -0.07 -0.24 0.15 -0.28 7 5 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 8 7 0.00 -0.01 -0.11 -0.04 0.04 0.00 -0.04 -0.04 0.00 13 14 15 A A A Frequencies -- 2470.4051 2530.3256 2530.4799 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6742 4.2161 4.2164 IR Inten -- 67.2470 231.3718 231.3179 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.56 0.12 0.00 0.25 0.06 0.05 0.75 0.17 2 1 -0.50 -0.24 0.16 0.68 0.33 -0.23 0.15 0.06 -0.05 3 1 0.47 -0.30 0.16 0.43 -0.29 0.16 -0.49 0.30 -0.17 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 5 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 7 5 0.00 0.00 -0.04 -0.10 -0.03 0.00 0.03 -0.10 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 3462.4849 3579.2870 3579.3837 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2544 8.2433 8.2438 IR Inten -- 2.5093 27.9229 27.9233 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 1 0.03 0.56 0.15 0.04 0.70 0.22 -0.04 -0.34 -0.11 5 1 0.46 -0.29 0.19 -0.05 0.01 -0.02 0.63 -0.41 0.30 6 1 -0.49 -0.24 0.19 0.57 0.26 -0.25 0.38 0.19 -0.17 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 -0.04 -0.04 -0.07 0.00 -0.07 0.04 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 7 and mass 14.00307 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56478 103.13218 103.13224 X 0.00250 0.00000 1.00000 Y 0.04993 0.99875 -0.00012 Z 0.99875 -0.04993 -0.00250 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52593 0.83983 0.83983 Rotational constants (GHZ): 73.46864 17.49930 17.49929 Zero-point vibrational energy 183970.3 (Joules/Mol) 43.96995 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 383.53 909.75 919.85 921.98 1538.33 (Kelvin) 1539.16 1721.89 1731.60 1732.34 1913.52 2411.64 2412.25 3554.36 3640.57 3640.79 4981.74 5149.79 5149.93 Zero-point correction= 0.070071 (Hartree/Particle) Thermal correction to Energy= 0.073909 Thermal correction to Enthalpy= 0.074853 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= -83.149837 Sum of electronic and thermal Free Energies= -83.178115 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.379 12.001 59.516 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.601 6.040 3.087 Vibration 1 0.672 1.734 1.618 Q Log10(Q) Ln(Q) Total Bot 0.377476D-21 -21.423111 -49.328535 Total V=0 0.641283D+11 10.807050 24.884152 Vib (Bot) 0.958846D-32 -32.018251 -73.724748 Vib (Bot) 1 0.726267D+00 -0.138904 -0.319837 Vib (V=0) 0.162896D+01 0.211909 0.487939 Vib (V=0) 1 0.138174D+01 0.140426 0.323343 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578625D+04 3.762397 8.663240 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000034331 0.000111380 -0.000001300 2 1 0.000041052 -0.000056616 -0.000099716 3 1 0.000043427 -0.000054698 0.000095896 4 1 -0.000050633 -0.000101804 -0.000000641 5 1 -0.000053589 0.000051812 -0.000086368 6 1 -0.000057053 0.000047205 0.000091441 7 5 -0.000017613 0.000003401 0.000006614 8 7 0.000060079 -0.000000679 -0.000005926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111380 RMS 0.000059963 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 0.01760 0.01768 0.04248 0.05834 Eigenvalues --- 0.05837 0.08908 0.08909 0.12363 0.14021 Eigenvalues --- 0.14028 0.19817 0.30435 0.50808 0.50814 Eigenvalues --- 0.61180 0.94691 0.94699 Angle between quadratic step and forces= 55.91 degrees. Linear search not attempted -- first point. TrRot= 0.000009 0.000001 0.000005 0.000001 0.000001 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.34658 0.00003 0.00000 0.00046 0.00047 -2.34611 Y1 -2.21271 0.00011 0.00000 0.00048 0.00048 -2.21223 Z1 -0.02389 0.00000 0.00000 -0.00048 -0.00047 -0.02436 X2 -2.34656 0.00004 0.00000 0.00049 0.00049 -2.34607 Y2 1.08567 -0.00006 0.00000 -0.00065 -0.00066 1.08501 Z2 1.92821 -0.00010 0.00000 -0.00020 -0.00020 1.92801 X3 -2.34657 0.00004 0.00000 0.00063 0.00063 -2.34594 Y3 1.12705 -0.00005 0.00000 0.00013 0.00013 1.12718 Z3 -1.90431 0.00010 0.00000 0.00064 0.00065 -1.90367 X4 2.07263 -0.00005 0.00000 -0.00058 -0.00058 2.07205 Y4 1.79658 -0.00010 0.00000 -0.00014 -0.00014 1.79644 Z4 0.01939 0.00000 0.00000 -0.00058 -0.00057 0.01882 X5 2.07266 -0.00005 0.00000 -0.00053 -0.00052 2.07214 Y5 -0.91507 0.00005 0.00000 0.00059 0.00059 -0.91448 Z5 1.54617 -0.00009 0.00000 0.00014 0.00014 1.54631 X6 2.07265 -0.00006 0.00000 -0.00067 -0.00066 2.07199 Y6 -0.88148 0.00005 0.00000 -0.00042 -0.00041 -0.88190 Z6 -1.56557 0.00009 0.00000 0.00041 0.00041 -1.56516 X7 -1.77029 -0.00002 0.00000 0.00042 0.00043 -1.76986 Y7 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 Z7 0.00000 0.00001 0.00000 0.00003 0.00003 0.00003 X8 1.38189 0.00006 0.00000 -0.00028 -0.00027 1.38162 Y8 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 Z8 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.000662 0.001800 YES RMS Displacement 0.000436 0.001200 YES Predicted change in Energy=-1.758812D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-114|Freq|RB3LYP|6-31G(d,p)|B1H6N1|EBR16|22- May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity|| BH3NH3 FREQ||0,1|H,-1.241757,-1.170915,-0.012642|H,-1.241748,0.574511, 1.020363|H,-1.24175,0.596408,-1.00772|H,1.096789,0.950708,0.010261|H,1 .096802,-0.484236,0.8182|H,1.0968,-0.466461,-0.828463|B,-0.936799,-0.0 00001,0.|N,0.731265,-0.000001,0.||Version=EM64W-G09RevD.01|State=1-A|H F=-83.2246902|RMSD=5.967e-009|RMSF=5.996e-005|ZeroPoint=0.0700706|Ther mal=0.0739092|Dipole=2.1894945,0.0000011,-0.0000073|DipoleDeriv=-0.196 4912,0.0138226,0.0001687,-0.0880568,-0.4051181,-0.0032631,-0.0009397,- 0.0032757,-0.1046169,-0.1964403,-0.0068052,-0.0121116,0.0431968,-0.176 9438,-0.1284983,0.0766835,-0.1284985,-0.3328192,-0.19645,-0.0070833,0. 0119094,0.0448198,-0.1825332,0.1317486,-0.075747,0.131745,-0.3271896,0 .166052,-0.060545,-0.0006523,-0.0372572,0.1719047,-0.0003437,-0.000403 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.71363950||-0.00003433,-0.00011138,0.00000130,-0.00004105,0.00005662,0 .00009972,-0.00004343,0.00005470,-0.00009590,0.00005063,0.00010180,0.0 0000064,0.00005359,-0.00005181,0.00008637,0.00005705,-0.00004721,-0.00 009144,0.00001761,-0.00000340,-0.00000661,-0.00006008,0.00000068,0.000 00593|||@ THE VALUE OF PHILOSOPHY IS, IN FACT, TO BE SOUGHT LARGELY IN ITS VERY UNCERTAINTY. THE MAN WHO HAS NO TINCTURE OF PHILOSOPHY GOES THROUGH LIFE IMPRISONED IN THE PREJUDICES DERIVED FROM COMMON SENSE, FROM THE HABITUAL BELIEFS OF HIS AGE OR HIS NATION, AND FROM CONVICTIONS WHICH HAVE GROWN UP IN HIS MIND WITHOUT THE CO-OPERATION OR CONSENT OF HIS DELIBERATE REASON. TO SUCH A MAN THE WORLD TENDS TO BE DEFINITE, FINITE, OBVIOUS; COMMON OBJECTS ROUSE NO QUESTIONS, AND UNFAMILIAR POSSIBILITIES ARE CONTEMPTUOUSLY REJECTED. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 22 14:52:51 2018.