Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5144. 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-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jp2517\Comp Labs Y2 Inorganic\631G\jp2517_bh3nh3_freq2 .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop= full ---------------------------------------------------------------------- 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=-5,75=-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=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------- BH3 NH3 Frequency and MOs ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. -1.17098 -1.24176 H -1.0141 0.58549 -1.24176 H 1.0141 0.58549 -1.24176 H 0. 0.95076 1.09679 H -0.82339 -0.47538 1.09679 H 0.82339 -0.47538 1.09679 N 0. 0. 0.73127 B 0. 0. -0.9368 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 0.000000 -1.170983 -1.241755 2 1 0 -1.014101 0.585492 -1.241755 3 1 0 1.014101 0.585492 -1.241755 4 1 0 0.000000 0.950763 1.096791 5 1 0 -0.823385 -0.475382 1.096791 6 1 0 0.823385 -0.475382 1.096791 7 7 0 0.000000 0.000000 0.731267 8 5 0 0.000000 0.000000 -0.936797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028202 0.000000 3 H 2.028202 2.028202 0.000000 4 H 3.157626 2.574999 2.574999 0.000000 5 H 2.574999 2.575000 3.157627 1.646770 0.000000 6 H 2.574999 3.157627 2.575000 1.646770 1.646770 7 N 2.294345 2.294345 2.294345 1.018606 1.018606 8 B 1.210042 1.210042 1.210042 2.244868 2.244868 6 7 8 6 H 0.000000 7 N 1.018606 0.000000 8 B 2.244868 1.668064 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.170983 0.000000 -1.241755 2 1 0 0.585492 1.014101 -1.241755 3 1 0 0.585491 -1.014101 -1.241755 4 1 0 0.950763 0.000000 1.096791 5 1 0 -0.475382 0.823385 1.096791 6 1 0 -0.475382 -0.823385 1.096791 7 7 0 0.000000 0.000000 0.731267 8 5 0 0.000000 0.000000 -0.936797 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4683833 17.4992983 17.4992983 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 40.4349637182 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=2589679. 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) = -83.2246889321 A.U. after 11 cycles NFock= 11 Conv=0.41D-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=2559269. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 3.06D-15 6.67D-09 XBig12= 1.38D+01 1.88D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.06D-15 6.67D-09 XBig12= 2.30D-01 1.63D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.43D-03 1.52D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 7.00D-06 7.32D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.69D-09 3.39D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.74D-12 6.91D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.46D-15 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 84 with 15 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) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (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 -- 0.02811 0.10580 0.10580 0.18568 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 0.95654 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 -- 2.18091 2.18091 2.27029 2.27029 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44309 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72445 2.90642 2.90642 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21876 3.21876 3.40166 3.40166 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 0.00004 -0.00063 0.00783 0.00000 -0.02018 2 2S 0.00008 0.00507 0.00792 0.00000 -0.01934 3 3PX 0.00001 0.00030 0.00134 0.00000 -0.00045 4 3PY 0.00000 0.00000 0.00000 0.00091 0.00000 5 3PZ -0.00002 0.00009 0.00083 0.00000 -0.00059 6 2 H 1S 0.00004 -0.00063 0.00783 0.01748 0.01009 7 2S 0.00008 0.00507 0.00792 0.01675 0.00967 8 3PX -0.00001 -0.00015 -0.00067 -0.00059 0.00057 9 3PY -0.00001 -0.00026 -0.00116 -0.00011 -0.00059 10 3PZ -0.00002 0.00009 0.00083 0.00051 0.00030 11 3 H 1S 0.00004 -0.00063 0.00783 -0.01748 0.01009 12 2S 0.00008 0.00507 0.00792 -0.01675 0.00967 13 3PX -0.00001 -0.00015 -0.00067 0.00059 0.00057 14 3PY 0.00001 0.00026 0.00116 -0.00011 0.00059 15 3PZ -0.00002 0.00009 0.00083 -0.00051 0.00030 16 4 H 1S 0.00022 0.00012 0.13830 0.00000 0.27403 17 2S -0.00040 0.00134 0.01201 0.00000 0.15459 18 3PX 0.00008 -0.00013 -0.01846 0.00000 -0.00935 19 3PY 0.00000 0.00000 0.00000 0.01217 0.00000 20 3PZ 0.00003 -0.00023 -0.00528 0.00000 -0.00654 21 5 H 1S 0.00022 0.00012 0.13830 0.23732 -0.13701 22 2S -0.00040 0.00134 0.01201 0.13388 -0.07729 23 3PX -0.00004 0.00007 0.00923 0.00932 0.00679 24 3PY 0.00007 -0.00011 -0.01599 -0.00397 0.00932 25 3PZ 0.00003 -0.00023 -0.00528 -0.00567 0.00327 26 6 H 1S 0.00022 0.00012 0.13830 -0.23732 -0.13701 27 2S -0.00040 0.00134 0.01201 -0.13388 -0.07729 28 3PX -0.00004 0.00007 0.00923 -0.00932 0.00679 29 3PY -0.00007 0.00011 0.01599 -0.00397 -0.00932 30 3PZ 0.00003 -0.00023 -0.00528 0.00567 0.00327 31 7 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 32 2S 0.03475 0.00002 0.42801 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.49483 34 2PY 0.00000 0.00000 0.00000 0.49483 0.00000 35 2PZ 0.00085 0.00036 0.06394 0.00000 0.00000 36 3S 0.00450 0.00152 0.43480 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.25310 38 3PY 0.00000 0.00000 0.00000 0.25310 0.00000 39 3PZ -0.00033 -0.00170 0.02086 0.00000 0.00000 40 4XX -0.00828 -0.00020 -0.00880 0.00000 0.01243 41 4YY -0.00828 -0.00020 -0.00880 0.00000 -0.01243 42 4ZZ -0.00847 -0.00058 -0.00782 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 -0.01435 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.01945 45 4YZ 0.00000 0.00000 0.00000 0.01945 0.00000 46 8 B 1S -0.00001 0.99298 -0.02704 0.00000 0.00000 47 2S -0.00017 0.05630 0.03784 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.04741 49 2PY 0.00000 0.00000 0.00000 0.04741 0.00000 50 2PZ 0.00021 0.00146 0.04152 0.00000 0.00000 51 3S -0.00073 -0.02600 -0.01979 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 -0.00181 53 3PY 0.00000 0.00000 0.00000 -0.00181 0.00000 54 3PZ -0.00024 -0.00134 -0.00934 0.00000 0.00000 55 4XX 0.00000 -0.00921 -0.00343 0.00000 -0.00079 56 4YY 0.00000 -0.00921 -0.00343 0.00000 0.00079 57 4ZZ 0.00046 -0.00924 0.01344 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00091 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00730 60 4YZ 0.00000 0.00000 0.00000 0.00730 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 0.02811 1 1 H 1S -0.10019 0.13724 0.00000 -0.27187 0.01760 2 2S -0.07595 0.14668 0.00000 -0.31811 -0.10497 3 3PX -0.00732 0.00599 0.00000 -0.00558 0.00167 4 3PY 0.00000 0.00000 0.00542 0.00000 0.00000 5 3PZ -0.00295 -0.00065 0.00000 -0.00495 -0.00460 6 2 H 1S -0.10019 0.13724 0.23544 0.13593 0.01760 7 2S -0.07595 0.14668 0.27549 0.15905 -0.10497 8 3PX 0.00366 -0.00299 -0.00477 0.00267 -0.00083 9 3PY 0.00634 -0.00519 -0.00283 -0.00477 -0.00144 10 3PZ -0.00295 -0.00065 0.00429 0.00248 -0.00460 11 3 H 1S -0.10019 0.13724 -0.23544 0.13593 0.01760 12 2S -0.07595 0.14668 -0.27549 0.15905 -0.10497 13 3PX 0.00366 -0.00299 0.00477 0.00267 -0.00083 14 3PY -0.00634 0.00519 -0.00283 0.00477 0.00144 15 3PZ -0.00295 -0.00065 -0.00429 0.00248 -0.00460 16 4 H 1S 0.06601 0.04112 0.00000 -0.06625 -0.06483 17 2S 0.03295 0.06123 0.00000 -0.06972 -0.84306 18 3PX -0.00612 -0.00294 0.00000 0.00110 -0.01190 19 3PY 0.00000 0.00000 -0.00172 0.00000 0.00000 20 3PZ 0.00819 0.00995 0.00000 -0.00226 -0.00242 21 5 H 1S 0.06601 0.04112 -0.05738 0.03313 -0.06483 22 2S 0.03295 0.06123 -0.06038 0.03486 -0.84306 23 3PX 0.00306 0.00147 -0.00122 -0.00102 0.00595 24 3PY -0.00530 -0.00254 0.00039 -0.00122 -0.01031 25 3PZ 0.00819 0.00995 -0.00196 0.00113 -0.00242 26 6 H 1S 0.06601 0.04112 0.05738 0.03313 -0.06483 27 2S 0.03295 0.06123 0.06038 0.03486 -0.84306 28 3PX 0.00306 0.00147 0.00122 -0.00102 0.00595 29 3PY 0.00530 0.00254 0.00039 0.00122 0.01031 30 3PZ 0.00819 0.00995 0.00196 0.00113 -0.00242 31 7 N 1S 0.01264 0.05033 0.00000 0.00000 -0.13142 32 2S -0.02581 -0.12067 0.00000 0.00000 0.19938 33 2PX 0.00000 0.00000 0.00000 -0.07188 0.00000 34 2PY 0.00000 0.00000 -0.07188 0.00000 0.00000 35 2PZ 0.39115 0.38007 0.00000 0.00000 0.16052 36 3S -0.05278 -0.22894 0.00000 0.00000 1.77329 37 3PX 0.00000 0.00000 0.00000 -0.02332 0.00000 38 3PY 0.00000 0.00000 -0.02332 0.00000 0.00000 39 3PZ 0.24651 0.25603 0.00000 0.00000 0.30132 40 4XX 0.00144 -0.00034 0.00000 -0.00554 -0.04114 41 4YY 0.00144 -0.00034 0.00000 0.00554 -0.04114 42 4ZZ -0.00292 0.01054 0.00000 0.00000 -0.02853 43 4XY 0.00000 0.00000 0.00640 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.01586 0.00000 45 4YZ 0.00000 0.00000 -0.01586 0.00000 0.00000 46 8 B 1S 0.16043 -0.09551 0.00000 0.00000 -0.01378 47 2S -0.24181 0.16417 0.00000 0.00000 0.01916 48 2PX 0.00000 0.00000 0.00000 0.37435 0.00000 49 2PY 0.00000 0.00000 0.37435 0.00000 0.00000 50 2PZ -0.07407 -0.23494 0.00000 0.00000 -0.11811 51 3S -0.15365 0.13997 0.00000 0.00000 0.21156 52 3PX 0.00000 0.00000 0.00000 0.15728 0.00000 53 3PY 0.00000 0.00000 0.15728 0.00000 0.00000 54 3PZ -0.01272 -0.04996 0.00000 0.00000 -0.22368 55 4XX 0.00312 0.01772 0.00000 -0.02099 -0.00123 56 4YY 0.00312 0.01772 0.00000 0.02099 -0.00123 57 4ZZ -0.01028 -0.03164 0.00000 0.00000 -0.00569 58 4XY 0.00000 0.00000 0.02424 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00596 0.00000 60 4YZ 0.00000 0.00000 -0.00596 0.00000 0.00000 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 0.00000 -0.00730 0.04528 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0.00000 47 2S -0.00011 0.00067 0.00000 0.00000 0.00002 48 2PX -0.00008 -0.00062 0.00000 0.00000 0.00001 49 2PY -0.00023 -0.00185 0.00000 0.00000 0.00003 50 2PZ -0.00050 -0.00458 0.00000 -0.00001 0.00017 51 3S -0.00121 0.00178 -0.00001 -0.00003 -0.00002 52 3PX -0.00050 -0.00111 -0.00001 0.00000 0.00001 53 3PY -0.00150 -0.00333 0.00000 0.00000 0.00003 54 3PZ -0.00164 -0.00304 -0.00001 -0.00003 0.00010 55 4XX 0.00000 0.00007 0.00000 0.00000 0.00000 56 4YY 0.00001 0.00029 0.00000 0.00000 0.00000 57 4ZZ 0.00000 -0.00058 0.00000 0.00000 0.00002 58 4XY 0.00001 0.00003 0.00000 0.00000 0.00000 59 4XZ 0.00002 0.00004 0.00000 0.00000 0.00000 60 4YZ 0.00005 0.00013 0.00000 0.00000 0.00000 31 32 33 34 35 31 7 N 1S 2.05991 32 2S -0.02647 0.39926 33 2PX 0.00000 0.00000 0.50005 34 2PY 0.00000 0.00000 0.00000 0.50005 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.60307 36 3S -0.03326 0.33385 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.13182 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.13182 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.20259 40 4XX -0.00065 -0.00515 0.00000 0.00000 0.00000 41 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 42 4ZZ -0.00064 -0.00615 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 -0.00001 0.00000 0.00000 -0.00022 47 2S -0.00005 0.00050 0.00000 0.00000 0.00729 48 2PX 0.00000 0.00000 -0.00032 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00032 0.00000 50 2PZ -0.00094 0.01636 0.00000 0.00000 0.04451 51 3S 0.00059 -0.00895 0.00000 0.00000 0.00207 52 3PX 0.00000 0.00000 -0.00275 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.00275 0.00000 54 3PZ -0.00015 0.00188 0.00000 0.00000 0.00657 55 4XX 0.00000 -0.00015 0.00000 0.00000 -0.00049 56 4YY 0.00000 -0.00015 0.00000 0.00000 -0.00049 57 4ZZ -0.00014 0.00360 0.00000 0.00000 0.00744 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00061 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00061 0.00000 36 37 38 39 40 36 3S 0.48855 37 3PX 0.00000 0.12921 38 3PY 0.00000 0.00000 0.12921 39 3PZ 0.00000 0.00000 0.00000 0.25351 40 4XX -0.00518 0.00000 0.00000 0.00000 0.00067 41 4YY -0.00518 0.00000 0.00000 0.00000 -0.00002 42 4ZZ -0.00764 0.00000 0.00000 0.00000 0.00009 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00025 0.00000 0.00000 -0.00273 0.00000 47 2S -0.00444 0.00000 0.00000 0.01608 -0.00010 48 2PX 0.00000 0.00134 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00134 0.00000 0.00000 50 2PZ 0.04502 0.00000 0.00000 0.05583 -0.00009 51 3S -0.02821 0.00000 0.00000 0.00226 -0.00003 52 3PX 0.00000 -0.00346 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00346 0.00000 0.00000 54 3PZ 0.00979 0.00000 0.00000 0.00779 0.00006 55 4XX -0.00170 0.00000 0.00000 -0.00334 0.00001 56 4YY -0.00170 0.00000 0.00000 -0.00334 0.00000 57 4ZZ 0.00847 0.00000 0.00000 0.00915 -0.00003 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00077 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00077 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00067 42 4ZZ 0.00009 0.00051 43 4XY 0.00000 0.00000 0.00049 44 4XZ 0.00000 0.00000 0.00000 0.00126 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00126 46 8 B 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 47 2S -0.00010 0.00089 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00100 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00100 50 2PZ -0.00009 -0.00162 0.00000 0.00000 0.00000 51 3S -0.00003 0.00108 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00052 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00052 54 3PZ 0.00006 -0.00032 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00003 0.00000 0.00000 0.00000 56 4YY 0.00001 0.00003 0.00000 0.00000 0.00000 57 4ZZ -0.00003 -0.00032 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00009 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 46 47 48 49 50 46 8 B 1S 2.04321 47 2S 0.00018 0.18005 48 2PX 0.00000 0.00000 0.28477 49 2PY 0.00000 0.00000 0.00000 0.28477 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.12482 51 3S -0.02516 0.09821 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.07333 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07333 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.01533 55 4XX -0.00187 0.00218 0.00000 0.00000 0.00000 56 4YY -0.00187 0.00218 0.00000 0.00000 0.00000 57 4ZZ -0.00149 -0.00393 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.08854 52 3PX 0.00000 0.04948 53 3PY 0.00000 0.00000 0.04948 54 3PZ 0.00000 0.00000 0.00000 0.00549 55 4XX 0.00291 0.00000 0.00000 0.00000 0.00172 56 4YY 0.00291 0.00000 0.00000 0.00000 -0.00001 57 4ZZ -0.00362 0.00000 0.00000 0.00000 -0.00037 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00172 57 4ZZ -0.00037 0.00275 58 4XY 0.00000 0.00000 0.00118 59 4XZ 0.00000 0.00000 0.00000 0.00018 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 Gross orbital populations: 1 1 1 H 1S 0.52246 2 2S 0.58889 3 3PX 0.00363 4 3PY 0.00107 5 3PZ 0.00090 6 2 H 1S 0.52246 7 2S 0.58889 8 3PX 0.00171 9 3PY 0.00299 10 3PZ 0.00090 11 3 H 1S 0.52246 12 2S 0.58889 13 3PX 0.00171 14 3PY 0.00299 15 3PZ 0.00090 16 4 H 1S 0.50803 17 2S 0.16573 18 3PX 0.01324 19 3PY 0.00416 20 3PZ 0.00657 21 5 H 1S 0.50803 22 2S 0.16573 23 3PX 0.00643 24 3PY 0.01097 25 3PZ 0.00657 26 6 H 1S 0.50803 27 2S 0.16573 28 3PX 0.00643 29 3PY 0.01097 30 3PZ 0.00657 31 7 N 1S 1.99170 32 2S 0.78804 33 2PX 0.80878 34 2PY 0.80878 35 2PZ 0.92303 36 3S 0.84749 37 3PX 0.43256 38 3PY 0.43256 39 3PZ 0.57287 40 4XX -0.01099 41 4YY -0.01099 42 4ZZ -0.01309 43 4XY 0.00459 44 4XZ 0.00812 45 4YZ 0.00812 46 8 B 1S 1.99158 47 2S 0.51485 48 2PX 0.60232 49 2PY 0.60232 50 2PZ 0.31530 51 3S 0.33514 52 3PX 0.25533 53 3PY 0.25533 54 3PZ 0.04272 55 4XX 0.01262 56 4YY 0.01262 57 4ZZ 0.00903 58 4XY 0.00958 59 4XZ 0.00280 60 4YZ 0.00280 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766714 -0.020038 -0.020038 0.003400 -0.001439 -0.001439 2 H -0.020038 0.766714 -0.020038 -0.001439 -0.001439 0.003400 3 H -0.020038 -0.020038 0.766714 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418969 -0.021357 -0.021357 5 H -0.001439 -0.001439 0.003400 -0.021357 0.418969 -0.021357 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021357 0.418969 7 N -0.027546 -0.027546 -0.027546 0.338484 0.338484 0.338484 8 B 0.417343 0.417343 0.417343 -0.017535 -0.017535 -0.017535 7 8 1 H -0.027546 0.417343 2 H -0.027546 0.417343 3 H -0.027546 0.417343 4 H 0.338484 -0.017535 5 H 0.338484 -0.017535 6 H 0.338484 -0.017535 7 N 6.475919 0.182850 8 B 0.182850 3.582093 Mulliken charges: 1 1 H -0.116957 2 H -0.116957 3 H -0.116957 4 H 0.302274 5 H 0.302274 6 H 0.302274 7 N -0.591584 8 B 0.035633 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315238 8 B -0.315238 APT charges: 1 1 H -0.235384 2 H -0.235385 3 H -0.235385 4 H 0.180593 5 H 0.180593 6 H 0.180593 7 N -0.363334 8 B 0.527712 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178446 8 B -0.178442 Electronic spatial extent (au): = 117.9534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5651 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5751 ZZ= -16.1083 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1777 ZZ= -0.3555 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5918 YYY= 0.0000 ZZZ= 18.3935 XYY= -1.5918 XXY= 0.0000 XXZ= 8.1087 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1087 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2963 YYYY= -34.2963 ZZZZ= -106.7230 XXXY= 0.0000 XXXZ= 0.7843 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4321 XXZZ= -23.5234 YYZZ= -23.5234 XXYZ= 0.0000 YYXZ= -0.7843 ZZXY= 0.0000 N-N= 4.043496371825D+01 E-N=-2.729564896631D+02 KE= 8.236637608659D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413431 21.956809 2 O -6.674654 10.799453 3 O -0.947388 1.854137 4 O -0.547840 1.347936 5 O -0.547840 1.347936 6 O -0.503766 1.216542 7 O -0.346819 1.213968 8 O -0.266990 0.723204 9 O -0.266990 0.723204 10 V 0.028115 1.063505 11 V 0.105802 1.056160 12 V 0.105802 1.056160 13 V 0.185677 1.078842 14 V 0.220633 0.666551 15 V 0.220633 0.666551 16 V 0.249557 1.207393 17 V 0.455003 1.389709 18 V 0.455003 1.389709 19 V 0.478553 1.641495 20 V 0.652941 1.724204 21 V 0.652941 1.724203 22 V 0.668618 2.060982 23 V 0.788711 2.228178 24 V 0.801331 2.818009 25 V 0.801332 2.818009 26 V 0.887372 2.302794 27 V 0.956545 2.076312 28 V 0.956545 2.076312 29 V 0.999419 2.325145 30 V 1.184979 2.115825 31 V 1.184979 2.115825 32 V 1.441475 2.589154 33 V 1.549010 2.505687 34 V 1.549010 2.505687 35 V 1.660682 2.851511 36 V 1.760704 2.729965 37 V 1.760704 2.729965 38 V 2.005148 2.906539 39 V 2.086578 2.772312 40 V 2.180913 3.442010 41 V 2.180913 3.442010 42 V 2.270286 3.109385 43 V 2.270286 3.109385 44 V 2.294350 3.614714 45 V 2.443094 3.301696 46 V 2.443094 3.301696 47 V 2.447993 3.174364 48 V 2.691519 3.490052 49 V 2.691519 3.490052 50 V 2.724454 3.721879 51 V 2.906415 3.974052 52 V 2.906415 3.974052 53 V 3.040188 4.391617 54 V 3.163383 5.630162 55 V 3.218764 4.592793 56 V 3.218764 4.592793 57 V 3.401664 5.212706 58 V 3.401664 5.212706 59 V 3.637072 7.738854 60 V 4.113345 9.217327 Total kinetic energy from orbitals= 8.236637608659D+01 Exact polarizability: 24.110 0.000 24.110 0.000 0.000 22.953 Approx polarizability: 31.244 0.000 31.244 0.000 0.000 26.342 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0250 -0.0031 0.0012 17.1394 17.1417 37.1989 Low frequencies --- 265.8013 632.2135 639.3553 Diagonal vibrational polarizability: 2.5467612 2.5467580 5.0259091 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 E Frequencies -- 265.8013 632.2135 639.3553 Red. masses -- 1.0078 5.0013 1.0452 Frc consts -- 0.0420 1.1778 0.2517 IR Inten -- 0.0000 14.0329 3.5493 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.36 0.00 -0.03 0.00 -0.29 0.00 -0.15 0.00 2 1 -0.32 0.18 0.00 0.02 0.03 -0.29 0.02 -0.12 -0.40 3 1 0.32 0.18 0.00 0.02 -0.03 -0.29 -0.02 -0.12 0.40 4 1 0.00 -0.45 0.00 0.00 0.00 0.36 0.00 -0.21 0.00 5 1 0.39 0.22 0.00 0.00 0.00 0.36 -0.02 -0.18 0.51 6 1 -0.39 0.22 0.00 0.00 0.00 0.36 0.02 -0.18 -0.51 7 7 0.00 0.00 0.00 0.00 0.00 0.36 0.00 0.05 0.00 8 5 0.00 0.00 0.00 0.00 0.00 -0.48 0.00 0.03 0.00 4 5 6 E E E Frequencies -- 639.3555 1069.3506 1069.3507 Red. masses -- 1.0452 1.3345 1.3345 Frc consts -- 0.2517 0.8991 0.8991 IR Inten -- 3.5500 40.5047 40.5039 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.00 0.46 0.00 -0.17 0.00 -0.04 0.00 0.63 2 1 -0.14 0.02 -0.23 0.06 -0.07 -0.55 -0.14 0.06 -0.31 3 1 -0.14 -0.02 -0.23 -0.06 -0.07 0.55 -0.14 -0.06 -0.31 4 1 -0.17 0.00 0.59 0.00 0.13 0.00 0.07 0.00 -0.45 5 1 -0.20 -0.02 -0.29 0.03 0.08 -0.39 0.11 0.03 0.22 6 1 -0.20 0.02 -0.29 -0.03 0.08 0.39 0.11 -0.03 0.22 7 7 0.05 0.00 0.00 0.00 -0.11 0.00 -0.11 0.00 0.00 8 5 0.03 0.00 0.00 0.00 0.14 0.00 0.14 0.00 0.00 7 8 9 A E E Frequencies -- 1196.4663 1203.7733 1203.7733 Red. masses -- 1.1451 1.0609 1.0609 Frc consts -- 0.9659 0.9058 0.9058 IR Inten -- 109.0484 3.4981 3.4983 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.00 0.55 0.00 0.75 0.00 -0.13 0.00 0.28 2 1 0.09 0.15 0.55 -0.38 0.09 -0.24 0.53 -0.38 -0.14 3 1 0.09 -0.15 0.55 0.38 0.09 0.24 0.53 0.38 -0.14 4 1 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.02 5 1 0.00 0.00 -0.02 -0.01 0.00 -0.02 -0.01 -0.01 0.01 6 1 0.00 0.00 -0.02 0.01 0.00 0.02 -0.01 0.01 0.01 7 7 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 8 5 0.00 0.00 -0.11 0.00 -0.07 0.00 -0.07 0.00 0.00 10 11 12 A E E Frequencies -- 1329.3199 1676.2193 1676.2193 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2277 1.7474 1.7474 IR Inten -- 113.5371 27.5517 27.5521 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 2 1 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 0.01 3 1 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.00 -0.01 4 1 -0.21 0.00 0.53 -0.15 0.00 0.29 0.00 0.75 0.00 5 1 0.11 -0.18 0.53 0.52 0.39 -0.14 0.39 0.08 0.25 6 1 0.11 0.18 0.53 0.52 -0.39 -0.14 -0.39 0.08 -0.25 7 7 0.00 0.00 -0.11 -0.06 0.00 0.00 0.00 -0.06 0.00 8 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 13 14 15 A E E Frequencies -- 2470.3362 2530.2793 2530.2797 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6740 4.2158 4.2158 IR Inten -- 67.2114 231.3299 231.3239 Atom AN X Y Z X Y Z X Y Z 1 1 0.56 0.00 0.15 0.00 -0.02 0.00 0.78 0.00 0.21 2 1 -0.28 -0.48 0.15 0.35 0.58 -0.19 0.18 0.35 -0.11 3 1 -0.28 0.48 0.15 -0.35 0.58 0.19 0.18 -0.35 -0.11 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 5 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 -0.04 0.00 -0.10 0.00 -0.10 0.00 0.00 16 17 18 A E E Frequencies -- 3462.6401 3579.5880 3579.5880 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2550 8.2447 8.2447 IR Inten -- 2.5092 27.9237 27.9241 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 1 0.55 0.00 0.18 0.76 0.00 0.28 0.00 -0.02 0.00 5 1 -0.27 0.47 0.18 0.18 -0.34 -0.14 -0.34 0.57 0.25 6 1 -0.27 -0.47 0.18 0.18 0.34 -0.14 0.34 0.57 -0.25 7 7 0.00 0.00 -0.04 -0.08 0.00 0.00 0.00 -0.08 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 5 and mass 11.00931 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56487 103.13220 103.13220 X 0.00000 -0.49069 0.87134 Y 0.00000 0.87134 0.49069 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52592 0.83983 0.83983 Rotational constants (GHZ): 73.46838 17.49930 17.49930 Zero-point vibrational energy 183949.2 (Joules/Mol) 43.96492 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.43 909.61 919.89 919.89 1538.56 (Kelvin) 1538.56 1721.45 1731.96 1731.96 1912.59 2411.70 2411.70 3554.26 3640.50 3640.50 4981.96 5150.22 5150.22 Zero-point correction= 0.070063 (Hartree/Particle) Thermal correction to Energy= 0.073903 Thermal correction to Enthalpy= 0.074847 Thermal correction to Gibbs Free Energy= 0.047603 Sum of electronic and zero-point Energies= -83.154626 Sum of electronic and thermal Energies= -83.150786 Sum of electronic and thermal Enthalpies= -83.149842 Sum of electronic and thermal Free Energies= -83.177086 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.375 12.007 57.341 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.013 Vibrational 44.597 6.045 3.095 Vibration 1 0.672 1.736 1.623 Q Log10(Q) Ln(Q) Total Bot 0.127125D-21 -21.895769 -50.416872 Total V=0 0.214143D+11 10.330703 23.787322 Vib (Bot) 0.968748D-32 -32.013789 -73.714474 Vib (Bot) 1 0.728637D+00 -0.137489 -0.316580 Vib (V=0) 0.163186D+01 0.212683 0.489720 Vib (V=0) 1 0.138369D+01 0.141039 0.324755 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192875D+04 3.285277 7.564629 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000148 0.000115134 0.000040729 2 1 0.000099632 -0.000057691 0.000040723 3 1 -0.000099781 -0.000057434 0.000040723 4 1 0.000000041 -0.000100411 -0.000051837 5 1 0.000086934 0.000050238 -0.000051832 6 1 -0.000086975 0.000050167 -0.000051832 7 7 0.000000000 0.000000000 0.000056246 8 5 0.000000000 -0.000000004 -0.000022921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115134 RMS 0.000060116 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 0.01760 0.01760 0.04247 0.05834 Eigenvalues --- 0.05834 0.08908 0.08908 0.12357 0.14023 Eigenvalues --- 0.14023 0.19805 0.30421 0.50806 0.50806 Eigenvalues --- 0.61172 0.94707 0.94707 Angle between quadratic step and forces= 45.55 degrees. ClnCor: largest displacement from symmetrization is 9.96D-08 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 2. TrRot= 0.000000 0.000000 0.000005 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 Y1 -2.21284 0.00012 0.00000 0.00050 0.00050 -2.21234 Z1 -2.34658 0.00004 0.00000 0.00052 0.00052 -2.34605 X2 -1.91637 0.00010 0.00000 0.00042 0.00042 -1.91596 Y2 1.10642 -0.00006 0.00000 -0.00027 -0.00027 1.10614 Z2 -2.34658 0.00004 0.00000 0.00052 0.00052 -2.34605 X3 1.91637 -0.00010 0.00000 -0.00045 -0.00045 1.91593 Y3 1.10642 -0.00006 0.00000 -0.00022 -0.00022 1.10620 Z3 -2.34658 0.00004 0.00000 0.00052 0.00052 -2.34605 X4 0.00000 0.00000 0.00000 0.00004 0.00004 0.00004 Y4 1.79668 -0.00010 0.00000 -0.00016 -0.00016 1.79652 Z4 2.07263 -0.00005 0.00000 -0.00057 -0.00057 2.07207 X5 -1.55597 0.00009 0.00000 0.00012 0.00012 -1.55585 Y5 -0.89834 0.00005 0.00000 0.00011 0.00011 -0.89823 Z5 2.07263 -0.00005 0.00000 -0.00057 -0.00057 2.07207 X6 1.55597 -0.00009 0.00000 -0.00016 -0.00016 1.55581 Y6 -0.89834 0.00005 0.00000 0.00005 0.00005 -0.89829 Z6 2.07263 -0.00005 0.00000 -0.00057 -0.00057 2.07207 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 1.38189 0.00006 0.00000 -0.00028 -0.00027 1.38162 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 -1.77029 -0.00002 0.00000 0.00040 0.00040 -1.76989 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.000567 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-1.742362D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-030|Freq|RB3LYP|6-31G(d,p)|B1H6N1|JP251 7|22-May-2019|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine pop=full||BH3 NH3 Frequency and MOs||0,1|H,0.,-1.170983,- 1.241755|H,-1.0141010254,0.5854915,-1.241755|H,1.0141010254,0.5854915, -1.241755|H,0.,0.950763,1.096791|H,-0.823384911,-0.4753815,1.096791|H, 0.823384911,-0.4753815,1.096791|N,0.,0.,0.731267|B,0.,0.,-0.936797||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-83.2246889|RMSD=4.107e-009|RMSF=6 .012e-005|ZeroPoint=0.0700626|Thermal=0.0739031|Dipole=0.,0.,2.1894932 |DipoleDeriv=-0.1045612,0.0000006,-0.0000009,0.0000004,-0.4051388,-0.0 880197,-0.0000016,0.0138487,-0.1964513,-0.33,0.1301531,-0.0762259,0.13 01544,-0.1797064,0.0440109,0.0119968,-0.0069232,-0.19645,-0.3299991,-0 .1301534,0.0762268,-0.1301551,-0.1797073,0.0440093,-0.0119952,-0.00692 6,-0.19645,0.2038119,-0.0000002,-0.0000006,0.0000004,0.1719142,-0.0372 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000004,0.00010041,0.00005184,-0.00008693,-0.00005024,0.00005183,0.0000 8697,-0.00005017,0.00005183,0.,0.,-0.00005625,0.,0.,0.00002292|||@ TRUTH, IN SCIENCE, CAN BE DEFINED AS THE WORKING HYPOTHESIS BEST FITTED TO OPEN THE WAY TO THE NEXT BETTER ONE. -- KONRAD LORENZ Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 22 17:34:25 2019.