Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7716. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-May-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hys116\2nd year comp lab\hys_nh3bh3_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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.0968 -0.93875 0.15063 H -1.09679 0.59983 0.73767 H -1.0968 0.33893 -0.8883 H 1.24175 1.1562 -0.18553 H 1.24175 -0.41743 1.09406 H 1.24175 -0.73877 -0.90853 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 -1.096802 -0.938750 0.150630 2 1 0 -1.096793 0.599827 0.737667 3 1 0 -1.096795 0.338928 -0.888297 4 1 0 1.241745 1.156197 -0.185528 5 1 0 1.241752 -0.417425 1.094056 6 1 0 1.241753 -0.738767 -0.908529 7 5 0 0.936801 -0.000001 0.000000 8 7 0 -0.731267 -0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646764 0.000000 3 H 1.646764 1.646763 0.000000 4 H 3.157627 2.574994 2.574992 0.000000 5 H 2.575008 2.574997 3.157625 2.028206 0.000000 6 H 2.575005 3.157625 2.575003 2.028206 2.028203 7 B 2.244879 2.244872 2.244874 1.210044 1.210040 8 N 1.018604 1.018605 1.018605 2.294339 2.294342 6 7 8 6 H 0.000000 7 B 1.210040 0.000000 8 N 2.294343 1.668068 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.068281 -1.136377 -0.900500 2 1 0 -0.797301 0.234293 -1.190092 3 1 0 0.847638 0.294217 -1.140985 4 1 0 -0.080157 1.379445 1.001923 5 1 0 -1.040049 -0.382512 1.298127 6 1 0 0.985909 -0.308718 1.358613 7 5 0 -0.033772 0.173065 0.920057 8 7 0 0.026363 -0.135096 -0.718196 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4684773 17.4992545 17.4992478 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 40.4349536515 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) = -83.2246890334 A.U. after 11 cycles NFock= 11 Conv=0.54D-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 1.86D+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 1.27D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.63D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 3.41D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.46D-10 5.05D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.09D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 125 with 27 vectors. Isotropic polarizability for W= 0.000000 23.73 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 0.18567 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24956 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78871 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95654 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44147 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27028 2.27029 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44309 2.44798 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90642 2.90642 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21876 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11335 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 1 1 H 1S 0.00022 0.00012 0.13830 -0.21797 -0.16608 2 2S -0.00040 0.00134 0.01201 -0.12296 -0.09369 3 3PX 0.00000 -0.00001 -0.00075 -0.00696 0.00999 4 3PY -0.00008 0.00017 0.01911 -0.00854 -0.00595 5 3PZ -0.00002 0.00020 0.00176 -0.00395 -0.00255 6 2 H 1S 0.00022 0.00012 0.13830 0.25281 -0.10573 7 2S -0.00040 0.00134 0.01201 0.14262 -0.05964 8 3PX -0.00007 0.00011 0.01606 0.00960 0.00223 9 3PY 0.00003 -0.00002 -0.00751 0.00123 0.01095 10 3PZ -0.00004 0.00024 0.00738 0.00627 -0.00455 11 3 H 1S 0.00022 0.00012 0.13830 -0.03484 0.27180 12 2S -0.00040 0.00134 0.01201 -0.01966 0.15333 13 3PX 0.00007 -0.00012 -0.01588 -0.00531 -0.00893 14 3PY 0.00004 -0.00003 -0.00867 0.01052 -0.00236 15 3PZ -0.00004 0.00023 0.00643 -0.00302 0.00672 16 4 H 1S 0.00004 -0.00063 0.00783 0.01606 0.01223 17 2S 0.00008 0.00507 0.00792 0.01539 0.01172 18 3PX 0.00000 0.00001 0.00007 -0.00052 0.00074 19 3PY -0.00001 -0.00031 -0.00147 -0.00046 -0.00031 20 3PZ 0.00002 -0.00004 -0.00057 -0.00041 -0.00028 21 5 H 1S 0.00004 -0.00063 0.00783 0.00257 -0.02002 22 2S 0.00008 0.00507 0.00792 0.00246 -0.01919 23 3PX 0.00001 0.00026 0.00117 -0.00042 -0.00046 24 3PY 0.00001 0.00014 0.00055 0.00077 -0.00003 25 3PZ 0.00002 -0.00011 -0.00091 -0.00024 0.00059 26 6 H 1S 0.00004 -0.00063 0.00783 -0.01862 0.00779 27 2S 0.00008 0.00507 0.00792 -0.01785 0.00746 28 3PX -0.00001 -0.00026 -0.00115 0.00051 0.00025 29 3PY 0.00001 0.00012 0.00046 0.00022 0.00077 30 3PZ 0.00002 -0.00013 -0.00098 0.00054 -0.00037 31 7 B 1S -0.00001 0.99298 -0.02704 0.00000 0.00000 32 2S -0.00017 0.05630 0.03784 0.00000 0.00000 33 2PX 0.00001 0.00005 0.00150 -0.02984 0.03680 34 2PY -0.00004 -0.00027 -0.00767 0.03599 0.02959 35 2PZ -0.00020 -0.00143 -0.04078 -0.00787 -0.00422 36 3S -0.00073 -0.02600 -0.01980 0.00000 0.00000 37 3PX -0.00001 -0.00005 -0.00034 0.00114 -0.00140 38 3PY 0.00004 0.00025 0.00173 -0.00137 -0.00113 39 3PZ 0.00023 0.00131 0.00917 0.00030 0.00016 40 4XX 0.00000 -0.00921 -0.00341 -0.00094 -0.00008 41 4YY 0.00001 -0.00921 -0.00285 -0.00114 -0.00104 42 4ZZ 0.00044 -0.00923 0.01284 0.00208 0.00113 43 4XY 0.00000 0.00000 -0.00013 0.00154 -0.00163 44 4XZ -0.00002 0.00000 -0.00069 0.00435 -0.00547 45 4YZ 0.00010 -0.00001 0.00353 -0.00534 -0.00447 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 0.00003 0.00001 0.00230 -0.31146 0.38409 49 2PY -0.00016 -0.00007 -0.01181 0.37564 0.30886 50 2PZ -0.00084 -0.00035 -0.06280 -0.08209 -0.04399 51 3S 0.00450 0.00152 0.43480 0.00000 0.00000 52 3PX -0.00001 -0.00006 0.00075 -0.15931 0.19646 53 3PY 0.00006 0.00031 -0.00385 0.19214 0.15798 54 3PZ 0.00033 0.00167 -0.02048 -0.04199 -0.02250 55 4XX -0.00828 -0.00020 -0.00879 0.00954 0.00785 56 4YY -0.00829 -0.00021 -0.00876 -0.01478 -0.01043 57 4ZZ -0.00846 -0.00057 -0.00785 0.00524 0.00258 58 4XY 0.00000 0.00000 -0.00001 -0.00497 0.00941 59 4XZ 0.00001 0.00002 -0.00004 0.01381 -0.01681 60 4YZ -0.00004 -0.00008 0.00021 -0.01201 -0.00975 6 7 8 9 10 O O O O V Eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 0.02812 1 1 H 1S -0.06601 -0.04112 -0.01476 0.06459 -0.06482 2 2S -0.03295 -0.06123 -0.01553 0.06797 -0.84306 3 3PX -0.00011 -0.00027 -0.00169 -0.00034 -0.00045 4 3PY -0.00450 -0.00105 -0.00021 0.00063 0.01214 5 3PZ 0.00919 0.01032 0.00049 -0.00237 0.00016 6 2 H 1S -0.06601 -0.04112 0.06331 -0.01951 -0.06482 7 2S -0.03295 -0.06123 0.06663 -0.02053 -0.84305 8 3PX -0.00569 -0.00294 0.00076 -0.00109 0.01039 9 3PY 0.00433 0.00319 -0.00132 -0.00116 -0.00502 10 3PZ 0.00732 0.00942 -0.00192 0.00086 0.00379 11 3 H 1S -0.06601 -0.04112 -0.04856 -0.04507 -0.06482 12 2S -0.03296 -0.06124 -0.05110 -0.04743 -0.84308 13 3PX 0.00491 0.00214 0.00001 0.00124 -0.01021 14 3PY 0.00471 0.00337 0.00170 -0.00038 -0.00577 15 3PZ 0.00764 0.00958 0.00137 0.00168 0.00317 16 4 H 1S 0.10019 -0.13724 -0.06055 0.26504 0.01760 17 2S 0.07595 -0.14668 -0.07085 0.31012 -0.10498 18 3PX 0.00033 -0.00016 0.00520 0.00154 -0.00012 19 3PY -0.00773 0.00576 0.00162 -0.00619 -0.00079 20 3PZ -0.00154 -0.00175 0.00101 -0.00369 0.00482 21 5 H 1S 0.10019 -0.13724 -0.19925 -0.18496 0.01760 22 2S 0.07595 -0.14668 -0.23315 -0.21642 -0.10497 23 3PX 0.00633 -0.00507 -0.00167 -0.00544 0.00125 24 3PY 0.00328 -0.00325 -0.00454 0.00195 0.00172 25 3PZ -0.00339 -0.00024 0.00449 0.00286 0.00440 26 6 H 1S 0.10019 -0.13725 0.25981 -0.08008 0.01760 27 2S 0.07595 -0.14668 0.30399 -0.09370 -0.10497 28 3PX -0.00633 0.00529 -0.00377 0.00385 -0.00163 29 3PY 0.00282 -0.00287 0.00297 0.00402 0.00162 30 3PZ -0.00377 0.00007 -0.00551 0.00087 0.00432 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 0.00267 0.00847 0.36706 0.07226 -0.00426 34 2PY -0.01369 -0.04340 -0.06861 0.36145 0.02182 35 2PZ -0.07275 -0.23074 0.02638 -0.06534 0.11600 36 3S 0.15365 -0.13998 0.00000 0.00000 0.21156 37 3PX 0.00046 0.00180 0.15422 0.03036 -0.00807 38 3PY -0.00235 -0.00923 -0.02883 0.15186 0.04133 39 3PZ -0.01249 -0.04907 0.01108 -0.02745 0.21969 40 4XX -0.00310 -0.01765 0.00553 -0.02019 -0.00124 41 4YY -0.00266 -0.01603 -0.00632 0.02122 -0.00138 42 4ZZ 0.00980 0.02989 0.00078 -0.00103 -0.00553 43 4XY -0.00010 -0.00038 -0.02168 -0.00685 0.00003 44 4XZ -0.00055 -0.00202 0.01027 0.00160 0.00018 45 4YZ 0.00281 0.01034 -0.00054 0.00100 -0.00093 46 8 N 1S -0.01264 -0.05033 0.00000 0.00000 -0.13142 47 2S 0.02581 0.12067 0.00000 0.00000 0.19937 48 2PX -0.01410 -0.01370 -0.07048 -0.01387 0.00579 49 2PY 0.07225 0.07021 0.01317 -0.06940 -0.02965 50 2PZ 0.38416 0.37327 -0.00507 0.01254 -0.15765 51 3S 0.05278 0.22895 0.00000 0.00000 1.77329 52 3PX -0.00889 -0.00923 -0.02287 -0.00450 0.01087 53 3PY 0.04554 0.04730 0.00427 -0.02252 -0.05566 54 3PZ 0.24210 0.25146 -0.00164 0.00407 -0.29594 55 4XX -0.00143 0.00032 0.00059 -0.00550 -0.04112 56 4YY -0.00129 -0.00004 -0.00251 0.01002 -0.04071 57 4ZZ 0.00276 -0.01016 0.00192 -0.00451 -0.02898 58 4XY -0.00003 0.00008 -0.00304 -0.00179 -0.00010 59 4XZ -0.00018 0.00044 0.01643 0.00322 -0.00052 60 4YZ 0.00091 -0.00228 -0.00253 0.01335 0.00264 11 12 13 14 15 V V V V V Eigenvalues -- 0.10580 0.10580 0.18567 0.22063 0.22063 1 1 H 1S -0.09301 -0.10298 0.04232 -0.05423 -0.00429 2 2S -1.05359 -1.16646 0.43322 -0.10297 -0.00813 3 3PX -0.00628 0.00521 -0.00008 -0.00058 -0.00147 4 3PY 0.00353 0.00436 -0.00128 0.00438 0.00029 5 3PZ 0.00301 0.00369 0.00430 0.01791 0.00137 6 2 H 1S -0.04267 0.13204 0.04232 0.02341 0.04911 7 2S -0.48339 1.49566 0.43322 0.04445 0.09326 8 3PX -0.00249 -0.00487 -0.00195 0.00052 -0.00048 9 3PY -0.00708 -0.00116 0.00168 -0.00015 -0.00320 10 3PZ 0.00303 -0.00550 0.00368 -0.00804 -0.01640 11 3 H 1S 0.13568 -0.02906 0.04232 0.03083 -0.04482 12 2S 1.53697 -0.32920 0.43321 0.05856 -0.08512 13 3PX 0.00495 0.00333 0.00160 0.00024 -0.00167 14 3PY -0.00009 -0.00693 0.00181 -0.00066 0.00306 15 3PZ -0.00549 0.00264 0.00378 -0.01053 0.01486 16 4 H 1S 0.00489 0.00541 -0.04529 0.10386 0.00821 17 2S -0.01828 -0.02022 -0.31453 1.88851 0.14927 18 3PX 0.00150 -0.00155 -0.00036 -0.00136 0.01717 19 3PY 0.00077 0.00074 -0.00140 0.00002 0.00063 20 3PZ 0.00235 0.00251 0.01371 0.00012 0.00053 21 5 H 1S -0.00713 0.00153 -0.04528 -0.05904 0.08584 22 2S 0.02666 -0.00570 -0.31444 -1.07361 1.56086 23 3PX 0.00023 -0.00121 0.00284 0.00749 0.00510 24 3PY -0.00006 0.00185 0.00448 -0.01183 -0.00813 25 3PZ -0.00354 0.00037 0.01272 0.00240 0.00186 26 6 H 1S 0.00224 -0.00694 -0.04527 -0.04482 -0.09405 27 2S -0.00839 0.02594 -0.31440 -0.81500 -1.71021 28 3PX 0.00104 0.00009 -0.00392 -0.00738 0.00348 29 3PY 0.00192 0.00013 0.00424 -0.01353 0.00643 30 3PZ 0.00080 -0.00349 0.01252 0.00220 -0.00124 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 -0.02339 0.02245 -0.01302 -0.01471 0.30228 34 2PY -0.02224 -0.02286 0.06669 -0.29735 -0.01245 35 2PZ 0.00333 0.00512 0.35449 0.05541 0.01345 36 3S 0.00000 -0.00001 -0.16970 0.00005 0.00006 37 3PX 0.10129 -0.09719 -0.04915 -0.09201 1.88996 38 3PY 0.09627 0.09895 0.25185 -1.85921 -0.07787 39 3PZ -0.01438 -0.02219 1.33840 0.34641 0.08404 40 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0.00151 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00086 Gross orbital populations: 1 1 1 H 1S 0.50803 2 2S 0.16573 3 3PX 0.00418 4 3PY 0.01395 5 3PZ 0.00584 6 2 H 1S 0.50803 7 2S 0.16572 8 3PX 0.01103 9 3PY 0.00571 10 3PZ 0.00723 11 3 H 1S 0.50803 12 2S 0.16573 13 3PX 0.01088 14 3PY 0.00622 15 3PZ 0.00687 16 4 H 1S 0.52246 17 2S 0.58889 18 3PX 0.00108 19 3PY 0.00396 20 3PZ 0.00057 21 5 H 1S 0.52246 22 2S 0.58889 23 3PX 0.00300 24 3PY 0.00154 25 3PZ 0.00107 26 6 H 1S 0.52246 27 2S 0.58888 28 3PX 0.00298 29 3PY 0.00141 30 3PZ 0.00122 31 7 B 1S 1.99158 32 2S 0.51485 33 2PX 0.60195 34 2PY 0.59253 35 2PZ 0.32546 36 3S 0.33514 37 3PX 0.25505 38 3PY 0.24807 39 3PZ 0.05026 40 4XX 0.01255 41 4YY 0.01272 42 4ZZ 0.00802 43 4XY 0.00804 44 4XZ 0.00447 45 4YZ 0.00367 46 8 N 1S 1.99170 47 2S 0.78804 48 2PX 0.80893 49 2PY 0.81268 50 2PZ 0.91898 51 3S 0.84750 52 3PX 0.43275 53 3PY 0.43735 54 3PZ 0.56790 55 4XX -0.01101 56 4YY -0.00859 57 4ZZ -0.01263 58 4XY 0.00265 59 4XZ 0.01010 60 4YZ 0.00523 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418971 -0.021357 -0.021357 0.003400 -0.001439 -0.001439 2 H -0.021357 0.418969 -0.021358 -0.001439 -0.001439 0.003400 3 H -0.021357 -0.021358 0.418974 -0.001438 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001438 0.766720 -0.020038 -0.020038 5 H -0.001439 -0.001439 0.003400 -0.020038 0.766717 -0.020039 6 H -0.001439 0.003400 -0.001439 -0.020038 -0.020039 0.766708 7 B -0.017535 -0.017535 -0.017535 0.417341 0.417343 0.417345 8 N 0.338485 0.338484 0.338483 -0.027546 -0.027546 -0.027546 7 8 1 H -0.017535 0.338485 2 H -0.017535 0.338484 3 H -0.017535 0.338483 4 H 0.417341 -0.027546 5 H 0.417343 -0.027546 6 H 0.417345 -0.027546 7 B 3.582087 0.182846 8 N 0.182846 6.475925 Mulliken charges: 1 1 H 0.302272 2 H 0.302275 3 H 0.302271 4 H -0.116962 5 H -0.116960 6 H -0.116953 7 B 0.035642 8 N -0.591585 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315233 8 N 0.315233 APT charges: 1 1 H 0.180598 2 H 0.180593 3 H 0.180599 4 H -0.235388 5 H -0.235385 6 H -0.235404 7 B 0.527714 8 N -0.363327 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178462 8 N 0.178462 Electronic spatial extent (au): = 117.9535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2006 Y= -1.0281 Z= -5.4657 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5758 YY= -15.5933 ZZ= -16.0894 XY= 0.0035 XZ= 0.0189 YZ= -0.0967 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1770 YY= 0.1595 ZZ= -0.3365 XY= 0.0035 XZ= 0.0189 YZ= -0.0967 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7327 YYY= -5.9584 ZZZ= -18.2618 XYY= 0.4450 XXY= 0.0584 XXZ= -8.2540 XZZ= 0.0701 YZZ= -0.4941 YYZ= -7.4766 XYZ= -0.0118 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.4007 YYYY= -36.2255 ZZZZ= -104.1793 XXXY= 0.3375 XXXZ= 1.3382 YYYX= 0.1712 YYYZ= -5.9328 ZZZX= 1.3037 ZZZY= -6.4839 XXYY= -12.1379 XXZZ= -22.8229 YYZZ= -23.7731 XXYZ= -2.9182 YYXZ= 0.3508 ZZXY= 0.0541 N-N= 4.043495365151D+01 E-N=-2.729564790239D+02 KE= 8.236638553645D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413430 21.956808 2 O -6.674654 10.799454 3 O -0.947388 1.854137 4 O -0.547839 1.347937 5 O -0.547839 1.347939 6 O -0.503767 1.216539 7 O -0.346818 1.213971 8 O -0.266991 0.723206 9 O -0.266990 0.723203 10 V 0.028115 1.063501 11 V 0.105801 1.056156 12 V 0.105803 1.056159 13 V 0.185674 1.078820 14 V 0.220632 0.666548 15 V 0.220634 0.666553 16 V 0.249555 1.207406 17 V 0.455001 1.389709 18 V 0.455003 1.389704 19 V 0.478552 1.641506 20 V 0.652939 1.724203 21 V 0.652941 1.724199 22 V 0.668620 2.060977 23 V 0.788713 2.228180 24 V 0.801331 2.818011 25 V 0.801333 2.818012 26 V 0.887371 2.302800 27 V 0.956545 2.076315 28 V 0.956546 2.076317 29 V 0.999415 2.325143 30 V 1.184978 2.115827 31 V 1.184979 2.115828 32 V 1.441472 2.589155 33 V 1.549008 2.505684 34 V 1.549009 2.505686 35 V 1.660681 2.851512 36 V 1.760699 2.729961 37 V 1.760702 2.729963 38 V 2.005152 2.906543 39 V 2.086577 2.772312 40 V 2.180919 3.442019 41 V 2.180919 3.442020 42 V 2.270285 3.109384 43 V 2.270286 3.109384 44 V 2.294349 3.614708 45 V 2.443094 3.301697 46 V 2.443095 3.301693 47 V 2.447985 3.174355 48 V 2.691516 3.490046 49 V 2.691518 3.490050 50 V 2.724466 3.721893 51 V 2.906417 3.974055 52 V 2.906417 3.974055 53 V 3.040190 4.391616 54 V 3.163383 5.630175 55 V 3.218763 4.592786 56 V 3.218767 4.592798 57 V 3.401668 5.212718 58 V 3.401672 5.212720 59 V 3.637071 7.738850 60 V 4.113346 9.217328 Total kinetic energy from orbitals= 8.236638553645D+01 Exact polarizability: 24.110 0.008 24.071 0.042 -0.211 22.994 Approx polarizability: 31.238 0.033 31.077 0.174 -0.889 26.516 ******************************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: Title Card Required Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.56150 0.09976 2 H 1 S Ryd( 2S) 0.00110 0.55198 3 H 1 px Ryd( 2p) 0.00022 2.29909 4 H 1 py Ryd( 2p) 0.00058 2.97945 5 H 1 pz Ryd( 2p) 0.00029 2.30901 6 H 2 S Val( 1S) 0.56150 0.09976 7 H 2 S Ryd( 2S) 0.00110 0.55199 8 H 2 px Ryd( 2p) 0.00048 2.76111 9 H 2 py Ryd( 2p) 0.00029 2.39147 10 H 2 pz Ryd( 2p) 0.00032 2.43498 11 H 3 S Val( 1S) 0.56150 0.09976 12 H 3 S Ryd( 2S) 0.00110 0.55198 13 H 3 px Ryd( 2p) 0.00047 2.75774 14 H 3 py Ryd( 2p) 0.00031 2.42425 15 H 3 pz Ryd( 2p) 0.00031 2.40556 16 H 4 S Val( 1S) 1.05827 0.04387 17 H 4 S Ryd( 2S) 0.00014 0.80212 18 H 4 px Ryd( 2p) 0.00002 2.33249 19 H 4 py Ryd( 2p) 0.00032 2.94299 20 H 4 pz Ryd( 2p) 0.00004 2.29606 21 H 5 S Val( 1S) 1.05827 0.04387 22 H 5 S Ryd( 2S) 0.00014 0.80212 23 H 5 px Ryd( 2p) 0.00022 2.75497 24 H 5 py Ryd( 2p) 0.00007 2.45640 25 H 5 pz Ryd( 2p) 0.00010 2.36018 26 H 6 S Val( 1S) 1.05827 0.04387 27 H 6 S Ryd( 2S) 0.00014 0.80212 28 H 6 px Ryd( 2p) 0.00022 2.76447 29 H 6 py Ryd( 2p) 0.00005 2.42481 30 H 6 pz Ryd( 2p) 0.00011 2.38228 31 B 7 S Cor( 1S) 1.99948 -6.58903 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) 0.95321 0.11548 36 B 7 px Ryd( 3p) 0.00097 0.44957 37 B 7 py Val( 2p) 0.93519 0.11483 38 B 7 py Ryd( 3p) 0.00099 0.45067 39 B 7 pz Val( 2p) 0.42470 0.09645 40 B 7 pz Ryd( 3p) 0.00132 0.48210 41 B 7 dxy Ryd( 3d) 0.00084 1.91719 42 B 7 dxz Ryd( 3d) 0.00018 1.77356 43 B 7 dyz Ryd( 3d) 0.00018 1.68068 44 B 7 dx2y2 Ryd( 3d) 0.00096 2.03094 45 B 7 dz2 Ryd( 3d) 0.00129 1.91186 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 1.39020 49 N 8 S Ryd( 4S) 0.00000 3.83675 50 N 8 px Val( 2p) 1.44453 -0.27999 51 N 8 px Ryd( 3p) 0.00047 0.76252 52 N 8 py Val( 2p) 1.45053 -0.28068 53 N 8 py Ryd( 3p) 0.00056 0.76376 54 N 8 pz Val( 2p) 1.62063 -0.30043 55 N 8 pz Ryd( 3p) 0.00327 0.79863 56 N 8 dxy Ryd( 3d) 0.00013 2.27920 57 N 8 dxz Ryd( 3d) 0.00128 2.27487 58 N 8 dyz Ryd( 3d) 0.00079 2.08654 59 N 8 dx2y2 Ryd( 3d) 0.00051 2.47809 60 N 8 dz2 Ryd( 3d) 0.00014 2.28168 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43631 0.00000 0.56150 0.00219 0.56369 H 2 0.43631 0.00000 0.56150 0.00219 0.56369 H 3 0.43631 0.00000 0.56150 0.00219 0.56369 H 4 -0.05879 0.00000 1.05827 0.00052 1.05879 H 5 -0.05879 0.00000 1.05827 0.00052 1.05879 H 6 -0.05878 0.00000 1.05827 0.00052 1.05878 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( 0.56) H 2 1S( 0.56) H 3 1S( 0.56) H 4 1S( 1.06) H 5 1S( 1.06) H 6 1S( 1.06) B 7 [core]2S( 0.85)2p( 2.31) N 8 [core]2S( 1.44)2p( 4.52) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.95499 0.04501 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95578 ( 99.684% of 14) ================== ============================ Total Lewis 17.95499 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03580 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04501 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99648) BD ( 1) H 1 - N 8 ( 27.86%) 0.5278* H 1 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0011 -0.0315 0.0010 ( 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 -0.0371 -0.0006 0.8649 0.0152 0.1857 0.0017 0.0015 0.0006 -0.0157 0.0147 0.0079 2. (1.99648) BD ( 1) H 2 - N 8 ( 27.86%) 0.5278* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0273 0.0134 -0.0085 ( 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 0.7059 0.0127 -0.3116 -0.0059 0.4342 0.0062 0.0057 -0.0192 0.0084 -0.0073 -0.0020 3. (1.99648) BD ( 1) H 3 - N 8 ( 27.86%) 0.5278* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0267 -0.0154 0.0069 ( 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 0.7060 0.0126 0.3630 0.0068 -0.3921 -0.0054 0.0073 -0.0182 -0.0093 0.0075 0.0001 4. (1.99085) BD ( 1) H 4 - B 7 ( 53.13%) 0.7289* H 4 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0008 -0.0174 -0.0048 ( 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 -0.0328 -0.0003 0.8432 -0.0040 0.0703 0.0165 -0.0017 0.0003 -0.0059 -0.0251 -0.0154 5. (1.99085) BD ( 1) H 5 - B 7 ( 53.13%) 0.7289* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0140 0.0070 -0.0089 ( 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 -0.7018 0.0054 -0.3847 0.0065 0.2767 0.0147 0.0220 -0.0062 -0.0041 0.0119 -0.0150 6. (1.99085) BD ( 1) H 6 - B 7 ( 53.13%) 0.7289* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0140 0.0060 -0.0098 ( 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 0.7101 -0.0067 -0.3333 0.0061 0.3189 0.0144 -0.0198 0.0088 -0.0048 0.0145 -0.0142 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 0.0331 0.0009 -0.1695 -0.0048 -0.9011 -0.0256 -0.0006 -0.0031 0.0159 -0.0014 0.0480 ( 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 -0.0289 0.0016 0.1483 -0.0080 0.7886 -0.0427 0.0000 0.0001 -0.0008 0.0001 -0.0023 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. (0.00119) RY*( 1) H 1 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0094 -0.0136 -0.2966 11. (0.00022) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9989 0.0364 0.0297 12. (0.00021) RY*( 3) H 1 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 -0.0297 0.0385 0.9536 13. (0.00001) RY*( 4) H 1 s( 0.10%)p99.99( 99.90%) 14. (0.00119) RY*( 1) H 2 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0471 -0.0734 -0.2839 15. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.4733 0.8687 -0.1463 16. (0.00021) RY*( 3) H 2 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 -0.1558 0.2384 0.9114 17. (0.00001) RY*( 4) H 2 s( 0.10%)p99.99( 99.90%) 18. (0.00119) RY*( 1) H 3 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.0247 -0.0760 -0.2861 19. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 -0.5256 0.8323 -0.1760 20. (0.00021) RY*( 3) H 3 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 0.0835 0.2471 0.9185 21. (0.00001) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 22. (0.00014) RY*( 1) H 4 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0040 0.0082 -0.1423 23. (0.00001) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 24. (0.00002) RY*( 3) H 4 s( 1.87%)p52.59( 98.13%) 25. (0.00000) RY*( 4) H 4 s( 0.20%)p99.99( 99.80%) 26. (0.00014) RY*( 1) H 5 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0242 -0.0435 -0.1336 27. (0.00001) RY*( 2) H 5 s( 0.08%)p99.99( 99.92%) 28. (0.00001) RY*( 3) H 5 s( 0.19%)p99.99( 99.81%) 29. (0.00001) RY*( 4) H 5 s( 1.80%)p54.61( 98.20%) 30. (0.00014) RY*( 1) H 6 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0352 -0.0413 -0.1319 31. (0.00001) RY*( 2) H 6 s( 0.14%)p99.99( 99.86%) 32. (0.00001) RY*( 3) H 6 s( 0.17%)p99.99( 99.83%) 33. (0.00001) RY*( 4) H 6 s( 1.75%)p56.03( 98.25%) 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 0.9608 0.0000 0.0016 0.0005 0.0350 0.0790 -0.2626 0.0000 -0.0039 -0.0162 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 0.0001 0.0049 0.0131 0.9449 -0.0025 -0.1775 0.0212 -0.0006 -0.2035 0.1683 0.0728 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 -0.0017 0.0348 0.0087 -0.1784 0.0462 -0.9488 -0.0025 -0.0132 0.0675 -0.0061 0.2034 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( 0.80%)d99.99( 99.20%) 40. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 6.88%)d13.54( 93.12%) 41. (0.00000) RY*( 8) B 7 s( 0.07%)p73.33( 4.77%)d99.99( 95.16%) 42. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 2.81%)d34.53( 97.18%) 43. (0.00000) RY*(10) B 7 s( 0.68%)p 7.54( 5.10%)d99.99( 94.23%) 44. (0.00048) RY*( 1) N 8 s( 59.91%)p 0.63( 37.73%)d 0.04( 2.36%) 0.0000 -0.0191 0.7731 -0.0316 0.0013 0.0221 -0.0065 -0.1133 -0.0343 -0.6023 0.0018 0.0094 -0.0482 0.0044 -0.1453 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 0.0257 0.0560 -0.0002 -0.0004 0.0010 0.0021 -0.0352 0.9953 -0.0038 -0.0094 0.0650 46. (0.00032) RY*( 3) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0004 0.0009 0.0253 0.0551 -0.0047 -0.0103 -0.0561 0.0172 0.8657 -0.3925 -0.2987 47. (0.00003) RY*( 4) N 8 s( 38.63%)p 1.59( 61.31%)d 0.00( 0.06%) 48. (0.00000) RY*( 5) N 8 s( 99.66%)p 0.00( 0.33%)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( 0.01%)p99.99( 99.65%)d29.18( 0.34%) 52. (0.00000) RY*( 9) N 8 s( 0.02%)p 0.65( 0.01%)d99.99( 99.97%) 53. (0.00000) RY*(10) N 8 s( 1.83%)p 0.33( 0.60%)d53.32( 97.57%) 54. (0.00812) BD*( 1) H 1 - N 8 ( 72.14%) 0.8494* H 1 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0011 -0.0315 0.0010 ( 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 -0.0371 -0.0006 0.8649 0.0152 0.1857 0.0017 0.0015 0.0006 -0.0157 0.0147 0.0079 55. (0.00812) BD*( 1) H 2 - N 8 ( 72.14%) 0.8494* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0273 0.0134 -0.0085 ( 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 0.7059 0.0127 -0.3116 -0.0059 0.4342 0.0062 0.0057 -0.0192 0.0084 -0.0073 -0.0020 56. (0.00812) BD*( 1) H 3 - N 8 ( 72.14%) 0.8494* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0267 -0.0154 0.0069 ( 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 0.7060 0.0126 0.3630 0.0068 -0.3921 -0.0054 0.0073 -0.0182 -0.0093 0.0075 0.0001 57. (0.00206) BD*( 1) H 4 - B 7 ( 46.87%) 0.6846* H 4 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0008 0.0174 0.0048 ( 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 0.0328 0.0003 -0.8432 0.0040 -0.0703 -0.0165 0.0017 -0.0003 0.0059 0.0251 0.0154 58. (0.00206) BD*( 1) H 5 - B 7 ( 46.87%) 0.6846* H 5 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0140 -0.0070 0.0089 ( 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 0.7018 -0.0054 0.3847 -0.0065 -0.2767 -0.0147 -0.0220 0.0062 0.0041 -0.0119 0.0150 59. (0.00206) BD*( 1) H 6 - B 7 ( 46.87%) 0.6847* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0140 -0.0060 0.0098 ( 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 -0.7101 0.0067 0.3333 -0.0061 -0.3189 -0.0144 0.0198 -0.0088 0.0048 -0.0145 0.0142 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 0.0331 0.0009 -0.1695 -0.0048 -0.9011 -0.0256 -0.0006 -0.0031 0.0159 -0.0014 0.0480 ( 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 -0.0289 0.0016 0.1483 -0.0080 0.7886 -0.0427 0.0000 0.0001 -0.0008 0.0001 -0.0023 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) H 1 - N 8 79.7 92.4 -- -- -- 102.0 272.5 1.7 2. BD ( 1) H 2 - N 8 62.4 335.8 -- -- -- 119.3 156.2 1.7 3. BD ( 1) H 3 - N 8 65.5 207.6 -- -- -- 116.2 27.2 1.7 4. BD ( 1) H 4 - B 7 93.9 272.2 -- -- -- 84.1 92.3 2.0 5. BD ( 1) H 5 - B 7 108.2 28.9 -- -- -- 69.8 208.5 2.0 6. BD ( 1) H 6 - B 7 111.2 154.7 -- -- -- 66.8 335.1 2.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - N 8 / 35. RY*( 2) B 7 0.52 1.22 0.023 1. BD ( 1) H 1 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 2. BD ( 1) H 2 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 3. BD ( 1) H 3 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 4. BD ( 1) H 4 - B 7 / 54. BD*( 1) H 1 - N 8 2.15 0.76 0.036 4. BD ( 1) H 4 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 5. BD ( 1) H 5 - B 7 / 56. BD*( 1) H 3 - N 8 2.15 0.76 0.036 5. BD ( 1) H 5 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 6. BD ( 1) H 6 - B 7 / 55. BD*( 1) H 2 - N 8 2.15 0.76 0.036 6. BD ( 1) H 6 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 7. BD ( 1) B 7 - N 8 / 10. RY*( 1) H 1 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 14. RY*( 1) H 2 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 18. RY*( 1) H 3 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 54. BD*( 1) H 1 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 55. BD*( 1) H 2 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 56. BD*( 1) H 3 - 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 - N 8 1.99648 -0.67477 60(g),35(v) 2. BD ( 1) H 2 - N 8 1.99648 -0.67477 60(g) 3. BD ( 1) H 3 - N 8 1.99648 -0.67477 60(g) 4. BD ( 1) H 4 - B 7 1.99085 -0.33981 54(v),60(g) 5. BD ( 1) H 5 - B 7 1.99085 -0.33981 56(v),60(g) 6. BD ( 1) H 6 - B 7 1.99085 -0.33981 55(v),60(g) 7. BD ( 1) B 7 - N 8 1.99381 -0.59796 54(g),55(g),56(g),10(v) 14(v),18(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 0.00119 0.72000 11. RY*( 2) H 1 0.00022 2.29792 12. RY*( 3) H 1 0.00021 2.15136 13. RY*( 4) H 1 0.00001 2.96011 14. RY*( 1) H 2 0.00119 0.71999 15. RY*( 2) H 2 0.00022 2.29792 16. RY*( 3) H 2 0.00021 2.15137 17. RY*( 4) H 2 0.00001 2.96011 18. RY*( 1) H 3 0.00119 0.72001 19. RY*( 2) H 3 0.00022 2.29792 20. RY*( 3) H 3 0.00021 2.15135 21. RY*( 4) H 3 0.00001 2.96011 22. RY*( 1) H 4 0.00014 0.83238 23. RY*( 2) H 4 0.00001 2.33160 24. RY*( 3) H 4 0.00002 2.31856 25. RY*( 4) H 4 0.00000 2.88893 26. RY*( 1) H 5 0.00014 0.83237 27. RY*( 2) H 5 0.00001 2.75612 28. RY*( 3) H 5 0.00001 2.45726 29. RY*( 4) H 5 0.00001 2.32573 30. RY*( 1) H 6 0.00014 0.83237 31. RY*( 2) H 6 0.00001 2.76709 32. RY*( 3) H 6 0.00001 2.42486 33. RY*( 4) H 6 0.00001 2.34715 34. RY*( 1) B 7 0.00100 0.54823 35. RY*( 2) B 7 0.00100 0.54822 36. RY*( 3) B 7 0.00067 0.60728 37. RY*( 4) B 7 0.00002 0.82440 38. RY*( 5) B 7 0.00000 3.51458 39. RY*( 6) B 7 0.00000 1.90041 40. RY*( 7) B 7 0.00000 1.68458 41. RY*( 8) B 7 0.00000 1.62638 42. RY*( 9) B 7 0.00000 1.97550 43. RY*( 10) B 7 0.00000 1.81445 44. RY*( 1) N 8 0.00048 1.25772 45. RY*( 2) N 8 0.00032 2.28891 46. RY*( 3) N 8 0.00032 2.28892 47. RY*( 4) N 8 0.00003 0.95480 48. RY*( 5) N 8 0.00000 3.82243 49. RY*( 6) N 8 0.00000 2.25261 50. RY*( 7) N 8 0.00000 0.76461 51. RY*( 8) N 8 0.00000 0.76511 52. RY*( 9) N 8 0.00000 2.25331 53. RY*( 10) N 8 0.00000 2.29851 54. BD*( 1) H 1 - N 8 0.00812 0.41800 55. BD*( 1) H 2 - N 8 0.00812 0.41800 56. BD*( 1) H 3 - N 8 0.00812 0.41800 57. BD*( 1) H 4 - B 7 0.00206 0.48687 58. BD*( 1) H 5 - B 7 0.00206 0.48687 59. BD*( 1) H 6 - B 7 0.00206 0.48687 60. BD*( 1) B 7 - N 8 0.00526 0.26753 ------------------------------- Total Lewis 17.95499 ( 99.7499%) Valence non-Lewis 0.03580 ( 0.1989%) Rydberg non-Lewis 0.00921 ( 0.0512%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0011 -0.0010 0.0006 10.2334 22.3402 34.7768 Low frequencies --- 265.3599 632.2648 638.9861 Diagonal vibrational polarizability: 2.5500456 2.6315641 4.9360737 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 -- 265.3595 632.2647 638.9861 Red. masses -- 1.0078 4.9935 1.0453 Frc consts -- 0.0418 1.1761 0.2515 IR Inten -- 0.0000 14.0091 3.5472 Atom AN X Y Z X Y Z X Y Z 1 1 0.45 0.02 0.01 0.01 -0.06 -0.36 0.20 0.03 -0.26 2 1 -0.21 -0.39 0.07 0.01 -0.06 -0.33 0.18 0.05 -0.34 3 1 -0.24 0.37 -0.08 0.00 -0.07 -0.37 0.14 0.19 0.56 4 1 0.36 0.01 0.01 -0.02 0.09 0.27 0.14 0.01 -0.20 5 1 -0.19 0.30 -0.06 -0.04 0.04 0.27 0.08 0.13 0.45 6 1 -0.17 -0.32 0.05 0.01 0.04 0.30 0.12 0.04 -0.26 7 5 0.00 0.00 0.00 -0.02 0.09 0.47 -0.03 -0.01 0.00 8 7 0.00 0.00 0.00 0.01 -0.07 -0.35 -0.04 -0.02 0.00 4 5 6 A A A Frequencies -- 639.6825 1068.8885 1069.6784 Red. masses -- 1.0453 1.3344 1.3346 Frc consts -- 0.2520 0.8983 0.8997 IR Inten -- 3.5452 40.4841 40.5336 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.05 0.55 -0.10 0.01 0.32 0.08 0.01 0.32 2 1 0.09 -0.26 -0.44 -0.08 -0.08 0.13 0.06 -0.14 -0.41 3 1 0.10 -0.19 0.00 -0.02 -0.14 -0.41 0.08 -0.07 0.14 4 1 0.06 -0.02 0.43 0.13 -0.05 -0.44 -0.11 -0.06 -0.45 5 1 0.08 -0.14 0.00 -0.01 0.17 0.59 -0.09 0.10 -0.19 6 1 0.05 -0.19 -0.35 0.09 0.11 -0.18 -0.04 0.17 0.59 7 5 -0.01 0.03 0.00 -0.09 -0.10 0.01 0.10 -0.09 0.02 8 7 -0.02 0.04 -0.01 0.07 0.08 -0.01 -0.08 0.07 -0.02 7 8 9 A A A Frequencies -- 1196.4288 1203.4403 1204.0359 Red. masses -- 1.1449 1.0611 1.0609 Frc consts -- 0.9656 0.9054 0.9062 IR Inten -- 108.5324 3.8482 3.5440 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.01 -0.02 -0.01 0.00 0.01 -0.01 0.00 -0.02 2 1 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.01 -0.02 0.00 3 1 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.02 4 1 -0.06 -0.07 0.57 0.60 0.07 -0.14 0.45 -0.05 0.26 5 1 0.11 0.23 0.53 0.33 -0.61 0.05 -0.24 0.13 -0.29 6 1 -0.17 0.16 0.50 -0.18 0.03 0.30 0.33 0.67 -0.06 7 5 0.01 -0.02 -0.11 -0.06 0.04 -0.02 -0.04 -0.06 0.01 8 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 10 11 12 A A A Frequencies -- 1329.3659 1675.9904 1676.3144 Red. masses -- 1.1792 1.0556 1.0555 Frc consts -- 1.2278 1.7469 1.7476 IR Inten -- 113.6654 27.5613 27.5536 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.11 0.56 0.64 0.07 -0.14 0.38 -0.07 0.28 2 1 -0.21 0.20 0.50 -0.15 0.11 0.26 0.35 0.65 -0.11 3 1 0.16 0.21 0.51 0.29 -0.61 -0.02 -0.29 0.19 -0.30 4 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 -0.01 5 1 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.01 0.01 6 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 7 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 8 7 0.00 -0.02 -0.11 -0.05 0.03 -0.01 -0.03 -0.05 0.01 13 14 15 A A A Frequencies -- 2470.3843 2530.2770 2530.4073 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6741 4.2159 4.2161 IR Inten -- 67.2024 231.3718 231.3600 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 0.00 -0.01 0.01 2 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 3 1 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 4 1 -0.02 0.57 0.04 -0.03 0.36 0.03 -0.02 0.72 0.06 5 1 -0.48 -0.26 0.18 0.67 0.37 -0.26 0.05 0.01 -0.01 6 1 0.48 -0.23 0.21 0.37 -0.19 0.17 -0.57 0.26 -0.25 7 5 0.00 -0.01 -0.04 -0.09 -0.05 0.01 0.05 -0.09 0.02 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 -- 3462.3909 3579.2361 3579.3382 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2540 8.2431 8.2435 IR Inten -- 2.5095 27.9211 27.9261 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.57 0.07 -0.02 0.13 0.02 -0.03 0.79 0.14 2 1 0.48 -0.22 0.24 0.51 -0.24 0.29 -0.43 0.18 -0.23 3 1 -0.47 -0.25 0.21 0.61 0.33 -0.31 0.24 0.11 -0.11 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 -0.01 -0.04 -0.08 -0.02 0.00 0.02 -0.08 0.02 ------------------- - 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 -- 24.56484 103.13246 103.13250 X -0.03605 0.00000 0.99935 Y 0.18474 0.98276 0.00666 Z 0.98213 -0.18486 0.03543 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52593 0.83983 0.83983 Rotational constants (GHZ): 73.46848 17.49925 17.49925 Zero-point vibrational energy 183940.6 (Joules/Mol) 43.96286 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 381.79 909.69 919.36 920.36 1537.89 (Kelvin) 1539.03 1721.39 1731.48 1732.34 1912.66 2411.37 2411.84 3554.33 3640.50 3640.69 4981.60 5149.72 5149.86 Zero-point correction= 0.070059 (Hartree/Particle) Thermal correction to Energy= 0.073900 Thermal correction to Enthalpy= 0.074845 Thermal correction to Gibbs Free Energy= 0.046562 Sum of electronic and zero-point Energies= -83.154630 Sum of electronic and thermal Energies= -83.150789 Sum of electronic and thermal Enthalpies= -83.149844 Sum of electronic and thermal Free Energies= -83.178127 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.373 12.007 59.527 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.596 6.046 3.097 Vibration 1 0.671 1.737 1.626 Q Log10(Q) Ln(Q) Total Bot 0.383018D-21 -21.416781 -49.313960 Total V=0 0.642957D+11 10.808182 24.886759 Vib (Bot) 0.972920D-32 -32.011923 -73.710177 Vib (Bot) 1 0.730011D+00 -0.136670 -0.314695 Vib (V=0) 0.163320D+01 0.213040 0.490542 Vib (V=0) 1 0.138483D+01 0.141395 0.325574 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578627D+04 3.762399 8.663243 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000061736 0.000101337 -0.000017003 2 1 0.000048256 -0.000069122 -0.000074560 3 1 0.000056746 -0.000032507 0.000095061 4 1 -0.000048827 -0.000112392 0.000018555 5 1 -0.000036218 0.000039747 -0.000105156 6 1 -0.000035498 0.000071741 0.000082961 7 5 0.000023762 0.000006724 -0.000001224 8 7 -0.000069958 -0.000005527 0.000001366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112392 RMS 0.000060720 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 --- 0.00269 0.01758 0.01762 0.04247 0.05832 Eigenvalues --- 0.05836 0.08905 0.08908 0.12356 0.14021 Eigenvalues --- 0.14024 0.19808 0.30426 0.50805 0.50810 Eigenvalues --- 0.61171 0.94688 0.94695 Angle between quadratic step and forces= 56.33 degrees. Linear search not attempted -- first point. TrRot= -0.000010 0.000002 0.000009 -0.000001 0.000001 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.07266 0.00006 0.00000 0.00062 0.00061 -2.07205 Y1 -1.77398 0.00010 0.00000 0.00008 0.00008 -1.77390 Z1 0.28465 -0.00002 0.00000 -0.00058 -0.00056 0.28408 X2 -2.07264 0.00005 0.00000 0.00045 0.00044 -2.07220 Y2 1.13351 -0.00007 0.00000 -0.00052 -0.00052 1.13299 Z2 1.39399 -0.00007 0.00000 0.00022 0.00023 1.39422 X3 -2.07264 0.00006 0.00000 0.00074 0.00073 -2.07191 Y3 0.64048 -0.00003 0.00000 0.00050 0.00051 0.64099 Z3 -1.67864 0.00010 0.00000 0.00032 0.00033 -1.67831 X4 2.34656 -0.00005 0.00000 -0.00063 -0.00064 2.34592 Y4 2.18490 -0.00011 0.00000 -0.00057 -0.00057 2.18432 Z4 -0.35060 0.00002 0.00000 -0.00040 -0.00040 -0.35099 X5 2.34657 -0.00004 0.00000 -0.00040 -0.00041 2.34616 Y5 -0.78882 0.00004 0.00000 0.00057 0.00056 -0.78826 Z5 2.06747 -0.00011 0.00000 -0.00031 -0.00030 2.06716 X6 2.34657 -0.00004 0.00000 -0.00053 -0.00055 2.34602 Y6 -1.39607 0.00007 0.00000 -0.00007 -0.00007 -1.39614 Z6 -1.71687 0.00008 0.00000 0.00064 0.00065 -1.71622 X7 1.77030 0.00002 0.00000 -0.00040 -0.00041 1.76989 Y7 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00002 Z7 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 X8 -1.38189 -0.00007 0.00000 0.00025 0.00024 -1.38166 Y8 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00002 Z8 0.00000 0.00000 0.00000 0.00003 0.00004 0.00004 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.000727 0.001800 YES RMS Displacement 0.000434 0.001200 YES Predicted change in Energy=-1.752566D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-124|Freq|RB3LYP|6-31G(d,p)|B1H6N1|HYS116|03 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |Title Card Required||0,1|H,-1.096802,-0.93875,0.15063|H,-1.096793,0.5 99827,0.737667|H,-1.096795,0.338928,-0.888297|H,1.241745,1.156197,-0.1 85528|H,1.241752,-0.417425,1.094056|H,1.241753,-0.738767,-0.908529|B,0 .936801,-0.000001,0.|N,-0.731267,-0.000001,0.||Version=EM64W-G09RevD.0 1|State=1-A|HF=-83.224689|RMSD=5.442e-009|RMSF=6.072e-005|ZeroPoint=0. 0700593|Thermal=0.0739004|Dipole=-2.1894923,-0.0000003,0.|DipoleDeriv= 0.1660642,-0.0597498,0.0095872,-0.0367846,0.172714,0.0049858,0.0058982 ,0.0049907,0.2030149,0.1660539,0.0382046,0.0469725,0.0234891,0.1911247 ,-0.0156132,0.0288988,-0.0156324,0.1845992,0.1660763,0.0215626,-0.0565 649,0.0132832,0.1997529,0.0106286,-0.0348086,0.010623,0.1759685,-0.196 4163,0.0137318,-0.0022062,-0.0868715,-0.3976471,0.0470244,0.0139341,0. 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WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 14:21:13 2018.