Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7984. 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 15-May-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ds5517\YEAR 2\2ndyrlab\DORI_NH3BH3_freq.chk Default route: MaxDisk=10GB -------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity 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=-5,140=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; ------------------------ NH3BH3 frequency and MOs ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0.10843 1.1661 -1.24159 H 0.95566 -0.67696 -1.24159 H -1.06409 -0.48914 -1.24159 H -0.77588 0.54952 1.096 H -0.08796 -0.94669 1.096 H 0.86384 0.39717 1.096 N 0. 0. 0.731 B 0. 0. -0.93604 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 0.108433 1.166099 -1.241587 2 1 0 0.955655 -0.676955 -1.241587 3 1 0 -1.064088 -0.489144 -1.241587 4 1 0 -0.775878 0.549518 1.095998 5 1 0 -0.087958 -0.946689 1.095998 6 1 0 0.863835 0.397171 1.095998 7 7 0 0.000000 0.000000 0.730998 8 5 0 0.000000 0.000000 -0.936044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028456 0.000000 3 H 2.028456 2.028456 0.000000 4 H 2.574195 3.157015 2.574138 0.000000 5 H 3.157015 2.574138 2.574195 1.646775 0.000000 6 H 2.574138 2.574195 3.157015 1.646775 1.646776 7 N 2.294044 2.294044 2.294044 1.018421 1.018421 8 B 1.210331 1.210331 1.210331 2.243469 2.243469 6 7 8 6 H 0.000000 7 N 1.018421 0.000000 8 B 2.243468 1.667042 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 1.166099 -0.108433 -1.241587 2 1 0 -0.676955 -0.955655 -1.241587 3 1 0 -0.489144 1.064088 -1.241587 4 1 0 0.549518 0.775878 1.095998 5 1 0 -0.946689 0.087958 1.095998 6 1 0 0.397171 -0.863836 1.095998 7 7 0 0.000000 0.000000 0.730998 8 5 0 0.000000 0.000000 -0.936044 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4570909 17.5156358 17.5156358 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 40.4454168439 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= 8.40D-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. 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=2587207. 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) = -83.2246889531 A.U. after 11 cycles NFock= 11 Conv=0.69D-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=2557799. 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= 2.39D-01 1.53D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.43D-03 1.37D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 6.67D-06 6.33D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 1.00D-08 2.71D-05. 7 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.94D-12 5.29D-07. 3 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.55D-15 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 85 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 -- -14.41347 -6.67465 -0.94757 -0.54805 -0.54805 Alpha occ. eigenvalues -- -0.50386 -0.34684 -0.26691 -0.26691 Alpha virt. eigenvalues -- 0.02815 0.10581 0.10581 0.18593 0.22058 Alpha virt. eigenvalues -- 0.22058 0.24957 0.45513 0.45513 0.47853 Alpha virt. eigenvalues -- 0.65291 0.65291 0.66846 0.78881 0.80137 Alpha virt. eigenvalues -- 0.80137 0.88751 0.95638 0.95639 0.99939 Alpha virt. eigenvalues -- 1.18484 1.18484 1.44171 1.54938 1.54938 Alpha virt. eigenvalues -- 1.66113 1.76059 1.76059 2.00501 2.08663 Alpha virt. eigenvalues -- 2.18089 2.18089 2.27051 2.27051 2.29472 Alpha virt. eigenvalues -- 2.44316 2.44316 2.44821 2.69139 2.69139 Alpha virt. eigenvalues -- 2.72394 2.90688 2.90688 3.03973 3.16386 Alpha virt. eigenvalues -- 3.21833 3.21833 3.40168 3.40168 3.63740 Alpha virt. eigenvalues -- 4.11372 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41347 -6.67465 -0.94757 -0.54805 -0.54805 1 1 H 1S 0.00004 -0.00063 0.00783 -0.01318 0.01529 2 2S 0.00008 0.00506 0.00791 -0.01262 0.01465 3 3PX -0.00001 -0.00029 -0.00134 0.00035 -0.00028 4 3PY 0.00000 0.00003 0.00012 0.00066 0.00062 5 3PZ -0.00002 0.00009 0.00083 -0.00039 0.00045 6 2 H 1S 0.00004 -0.00063 0.00783 -0.00665 -0.01906 7 2S 0.00008 0.00506 0.00792 -0.00637 -0.01826 8 3PX 0.00001 0.00017 0.00078 -0.00079 0.00000 9 3PY 0.00001 0.00024 0.00110 0.00038 -0.00052 10 3PZ -0.00002 0.00009 0.00083 -0.00020 -0.00056 11 3 H 1S 0.00004 -0.00063 0.00783 0.01983 0.00377 12 2S 0.00008 0.00506 0.00792 0.01900 0.00361 13 3PX 0.00001 0.00012 0.00056 0.00003 0.00085 14 3PY -0.00001 -0.00027 -0.00122 -0.00047 0.00030 15 3PZ -0.00002 0.00009 0.00083 0.00058 0.00011 16 4 H 1S 0.00022 0.00012 0.13831 0.09037 0.25871 17 2S -0.00040 0.00134 0.01200 0.05093 0.14581 18 3PX 0.00005 -0.00008 -0.01067 -0.01116 -0.00183 19 3PY 0.00006 -0.00011 -0.01507 0.00412 -0.00953 20 3PZ 0.00003 -0.00023 -0.00528 -0.00216 -0.00617 21 5 H 1S 0.00022 0.00012 0.13831 0.17887 -0.20761 22 2S -0.00040 0.00134 0.01200 0.10081 -0.11701 23 3PX -0.00008 0.00013 0.01839 0.00694 -0.00633 24 3PY 0.00001 -0.00001 -0.00171 0.00862 0.00857 25 3PZ 0.00003 -0.00023 -0.00528 -0.00427 0.00495 26 6 H 1S 0.00022 0.00012 0.13831 -0.26923 -0.05110 27 2S -0.00040 0.00134 0.01200 -0.15174 -0.02880 28 3PX 0.00003 -0.00005 -0.00771 0.00178 0.01159 29 3PY -0.00007 0.00012 0.01678 -0.00930 0.00341 30 3PZ 0.00003 -0.00023 -0.00528 0.00642 0.00122 31 7 N 1S 0.99264 -0.00011 -0.20478 0.00000 0.00000 32 2S 0.03475 0.00002 0.42803 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 -0.28693 0.40318 34 2PY 0.00000 0.00000 0.00000 0.40318 0.28693 35 2PZ 0.00085 0.00036 0.06376 0.00000 0.00000 36 3S 0.00450 0.00151 0.43473 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 -0.14674 0.20620 38 3PY 0.00000 0.00000 0.00000 0.20620 0.14674 39 3PZ -0.00033 -0.00170 0.02080 0.00000 0.00000 40 4XX -0.00828 -0.00020 -0.00879 0.00971 -0.00776 41 4YY -0.00828 -0.00020 -0.00879 -0.00971 0.00776 42 4ZZ -0.00847 -0.00058 -0.00783 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00896 0.01121 44 4XZ 0.00000 0.00000 0.00000 -0.01126 0.01582 45 4YZ 0.00000 0.00000 0.00000 0.01582 0.01126 46 8 B 1S -0.00001 0.99298 -0.02711 0.00000 0.00000 47 2S -0.00017 0.05630 0.03791 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 -0.02753 0.03869 49 2PY 0.00000 0.00000 0.00000 0.03869 0.02753 50 2PZ 0.00021 0.00146 0.04165 0.00000 0.00000 51 3S -0.00072 -0.02599 -0.01978 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00105 -0.00147 53 3PY 0.00000 0.00000 0.00000 -0.00147 -0.00105 54 3PZ -0.00024 -0.00133 -0.00934 0.00000 0.00000 55 4XX 0.00000 -0.00921 -0.00344 -0.00061 0.00049 56 4YY 0.00000 -0.00921 -0.00344 0.00061 -0.00049 57 4ZZ 0.00046 -0.00923 0.01349 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 -0.00057 -0.00071 59 4XZ 0.00000 0.00000 0.00000 -0.00425 0.00597 60 4YZ 0.00000 0.00000 0.00000 0.00597 0.00425 6 7 8 9 10 O O O O V Eigenvalues -- -0.50386 -0.34684 -0.26691 -0.26691 0.02815 1 1 H 1S -0.10005 0.13734 0.05679 0.26585 0.01762 2 2S -0.07582 0.14683 0.06646 0.31113 -0.10506 3 3PX 0.00728 -0.00596 -0.00067 -0.00553 -0.00167 4 3PY -0.00068 0.00055 0.00539 -0.00062 0.00016 5 3PZ -0.00295 -0.00064 0.00104 0.00485 -0.00459 6 2 H 1S -0.10005 0.13734 -0.25862 -0.08374 0.01762 7 2S -0.07582 0.14684 -0.30267 -0.09801 -0.10507 8 3PX -0.00422 0.00346 -0.00443 0.00321 0.00097 9 3PY -0.00596 0.00489 -0.00336 -0.00438 0.00137 10 3PZ -0.00295 -0.00064 -0.00472 -0.00153 -0.00459 11 3 H 1S -0.10005 0.13734 0.20184 -0.18210 0.01762 12 2S -0.07582 0.14683 0.23622 -0.21312 -0.10506 13 3PX -0.00305 0.00250 0.00503 0.00210 0.00070 14 3PY 0.00664 -0.00544 -0.00225 0.00507 -0.00152 15 3PZ -0.00295 -0.00064 0.00368 -0.00332 -0.00459 16 4 H 1S 0.06605 0.04102 -0.06309 -0.02042 -0.06483 17 2S 0.03298 0.06119 -0.06640 -0.02150 -0.84329 18 3PX -0.00354 -0.00169 0.00104 -0.00114 -0.00689 19 3PY -0.00500 -0.00239 0.00055 0.00122 -0.00972 20 3PZ 0.00821 0.00995 -0.00216 -0.00070 -0.00240 21 5 H 1S 0.06605 0.04102 0.01386 0.06485 -0.06483 22 2S 0.03298 0.06119 0.01458 0.06825 -0.84329 23 3PX 0.00610 0.00291 0.00007 0.00110 0.01186 24 3PY -0.00057 -0.00027 -0.00170 0.00026 -0.00110 25 3PZ 0.00821 0.00995 0.00047 0.00222 -0.00240 26 6 H 1S 0.06605 0.04102 0.04923 -0.04442 -0.06483 27 2S 0.03298 0.06119 0.05182 -0.04675 -0.84331 28 3PX -0.00256 -0.00122 -0.00139 -0.00085 -0.00498 29 3PY 0.00557 0.00266 0.00026 -0.00120 0.01082 30 3PZ 0.00821 0.00995 0.00168 -0.00152 -0.00240 31 7 N 1S 0.01259 0.05025 0.00000 0.00000 -0.13141 32 2S -0.02572 -0.12053 0.00000 0.00000 0.19936 33 2PX 0.00000 0.00000 -0.02148 -0.06868 0.00000 34 2PY 0.00000 0.00000 -0.06868 0.02148 0.00000 35 2PZ 0.39157 0.37973 0.00000 0.00000 0.16051 36 3S -0.05254 -0.22858 0.00000 0.00000 1.77378 37 3PX 0.00000 0.00000 -0.00698 -0.02232 0.00000 38 3PY 0.00000 0.00000 -0.02232 0.00698 -0.00001 39 3PZ 0.24666 0.25569 0.00000 0.00000 0.30115 40 4XX 0.00144 -0.00033 0.00014 0.00555 -0.04115 41 4YY 0.00144 -0.00033 -0.00014 -0.00555 -0.04115 42 4ZZ -0.00295 0.01051 0.00000 0.00000 -0.02850 43 4XY 0.00000 0.00000 -0.00641 0.00016 0.00000 44 4XZ 0.00000 0.00000 -0.00474 -0.01516 0.00000 45 4YZ 0.00000 0.00000 -0.01515 0.00474 0.00000 46 8 B 1S 0.16039 -0.09552 0.00000 0.00000 -0.01385 47 2S -0.24169 0.16419 0.00000 0.00000 0.01918 48 2PX 0.00000 0.00000 0.11173 0.35720 0.00000 49 2PY 0.00000 0.00000 0.35720 -0.11174 0.00000 50 2PZ -0.07433 -0.23517 0.00000 0.00000 -0.11792 51 3S -0.15363 0.13999 0.00000 0.00000 0.21195 52 3PX 0.00000 0.00000 0.04700 0.15023 -0.00001 53 3PY 0.00000 0.00000 0.15024 -0.04699 0.00000 54 3PZ -0.01274 -0.04990 0.00000 0.00000 -0.22354 55 4XX 0.00315 0.01774 0.00052 0.02098 -0.00124 56 4YY 0.00315 0.01774 -0.00053 -0.02098 -0.00124 57 4ZZ -0.01032 -0.03165 0.00000 0.00000 -0.00567 58 4XY 0.00000 0.00000 -0.02423 0.00061 0.00000 59 4XZ 0.00000 0.00000 -0.00178 -0.00570 0.00000 60 4YZ 0.00000 0.00000 -0.00570 0.00178 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.10581 0.10581 0.18593 0.22058 0.22058 1 1 H 1S 0.00425 0.00591 0.04529 -0.02067 0.10214 2 2S -0.01581 -0.02208 0.31628 -0.37557 1.85590 3 3PX 0.00008 0.00045 0.00390 0.00155 0.00037 4 3PY -0.00177 0.00122 -0.00036 0.01682 0.00340 5 3PZ -0.00209 -0.00290 0.01322 0.00003 -0.00017 6 2 H 1S 0.00299 -0.00663 0.04530 0.09879 -0.03317 7 2S -0.01123 0.02474 0.31640 1.79502 -0.60269 8 3PX 0.00151 0.00094 -0.00227 -0.00450 -0.01332 9 3PY -0.00128 -0.00021 -0.00320 0.00313 0.00946 10 3PZ -0.00147 0.00326 0.01322 -0.00016 0.00006 11 3 H 1S -0.00724 0.00072 0.04529 -0.07812 -0.06897 12 2S 0.02703 -0.00266 0.31635 -1.41948 -1.25317 13 3PX 0.00037 0.00193 -0.00164 0.01038 -0.01172 14 3PY -0.00028 0.00093 0.00356 0.00473 -0.00543 15 3PZ 0.00356 -0.00035 0.01322 0.00013 0.00011 16 4 H 1S -0.05709 0.12643 -0.04239 -0.05157 0.01731 17 2S -0.64703 1.43299 -0.43355 -0.09829 0.03306 18 3PX -0.00718 -0.00030 -0.00119 -0.00017 0.00129 19 3PY 0.00275 0.00539 -0.00168 -0.00103 -0.00052 20 3PZ -0.00235 0.00520 0.00396 -0.01753 0.00589 21 5 H 1S 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3S -0.00121 0.00178 -0.00004 0.00000 -0.00002 52 3PX -0.00199 -0.00442 0.00000 0.00000 0.00004 53 3PY -0.00002 -0.00004 0.00000 -0.00002 0.00000 54 3PZ -0.00164 -0.00303 -0.00005 0.00000 0.00010 55 4XX 0.00002 0.00041 0.00000 0.00000 0.00000 56 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 57 4ZZ 0.00000 -0.00058 0.00000 0.00000 0.00002 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00007 0.00017 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 6 H 1S 0.20934 27 2S 0.07017 0.06740 28 3PX 0.00000 0.00000 0.00042 29 3PY 0.00000 0.00000 0.00000 0.00084 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 31 7 N 1S -0.00171 0.00010 -0.00006 -0.00029 -0.00006 32 2S 0.02712 -0.00262 0.00077 0.00364 0.00084 33 2PX 0.01482 0.00517 0.00057 0.00144 0.00019 34 2PY 0.07011 0.02446 0.00144 0.00132 0.00090 35 2PZ 0.01167 0.00516 0.00029 0.00137 0.00105 36 3S 0.03833 -0.01475 0.00049 0.00231 0.00076 37 3PX 0.01278 0.00714 0.00083 0.00044 0.00006 38 3PY 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0.00000 0.00000 59 4XZ 0.00001 0.00003 0.00000 0.00000 0.00000 60 4YZ 0.00006 0.00014 0.00000 0.00000 0.00000 31 32 33 34 35 31 7 N 1S 2.05990 32 2S -0.02646 0.39922 33 2PX 0.00000 0.00000 0.50013 34 2PY 0.00000 0.00000 0.00000 0.50013 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.60319 36 3S -0.03324 0.33368 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 0.20253 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 0.00051 0.00000 0.00000 0.00733 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 -0.00095 0.01641 0.00000 0.00000 0.04464 51 3S 0.00059 -0.00896 0.00000 0.00000 0.00209 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 0.00186 0.00000 0.00000 0.00655 55 4XX 0.00000 -0.00015 0.00000 0.00000 -0.00050 56 4YY 0.00000 -0.00015 0.00000 0.00000 -0.00050 57 4ZZ -0.00014 0.00362 0.00000 0.00000 0.00747 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 0.48804 37 3PX 0.00000 0.12919 38 3PY 0.00000 0.00000 0.12919 39 3PZ 0.00000 0.00000 0.00000 0.25331 40 4XX -0.00517 0.00000 0.00000 0.00000 0.00067 41 4YY -0.00517 0.00000 0.00000 0.00000 -0.00002 42 4ZZ -0.00763 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 0.00024 0.00000 0.00000 -0.00274 0.00000 47 2S -0.00443 0.00000 0.00000 0.01615 -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 0.04508 0.00000 0.00000 0.05586 -0.00010 51 3S -0.02822 0.00000 0.00000 0.00232 -0.00003 52 3PX 0.00000 -0.00347 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00347 0.00000 0.00000 54 3PZ 0.00974 0.00000 0.00000 0.00775 0.00006 55 4XX -0.00170 0.00000 0.00000 -0.00335 0.00001 56 4YY -0.00170 0.00000 0.00000 -0.00335 0.00000 57 4ZZ 0.00849 0.00000 0.00000 0.00916 -0.00003 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00078 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00078 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 -0.00010 -0.00161 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 -0.00031 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 2.04320 47 2S 0.00019 0.17996 48 2PX 0.00000 0.00000 0.28467 49 2PY 0.00000 0.00000 0.00000 0.28467 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.12513 51 3S -0.02515 0.09818 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.07338 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07338 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.01533 55 4XX -0.00186 0.00217 0.00000 0.00000 0.00000 56 4YY -0.00186 0.00217 0.00000 0.00000 0.00000 57 4ZZ -0.00149 -0.00392 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.08853 52 3PX 0.00000 0.04956 53 3PY 0.00000 0.00000 0.04956 54 3PZ 0.00000 0.00000 0.00000 0.00548 55 4XX 0.00291 0.00000 0.00000 0.00000 0.00173 56 4YY 0.00291 0.00000 0.00000 0.00000 -0.00001 57 4ZZ -0.00362 0.00000 0.00000 0.00000 -0.00037 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00173 57 4ZZ -0.00037 0.00275 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 0.52238 2 2S 0.58904 3 3PX 0.00361 4 3PY 0.00110 5 3PZ 0.00090 6 2 H 1S 0.52238 7 2S 0.58904 8 3PX 0.00193 9 3PY 0.00278 10 3PZ 0.00090 11 3 H 1S 0.52238 12 2S 0.58904 13 3PX 0.00152 14 3PY 0.00318 15 3PZ 0.00090 16 4 H 1S 0.50809 17 2S 0.16557 18 3PX 0.00720 19 3PY 0.01021 20 3PZ 0.00657 21 5 H 1S 0.50809 22 2S 0.16557 23 3PX 0.01317 24 3PY 0.00424 25 3PZ 0.00657 26 6 H 1S 0.50809 27 2S 0.16557 28 3PX 0.00575 29 3PY 0.01166 30 3PZ 0.00657 31 7 N 1S 1.99170 32 2S 0.78801 33 2PX 0.80892 34 2PY 0.80892 35 2PZ 0.92321 36 3S 0.84709 37 3PX 0.43251 38 3PY 0.43251 39 3PZ 0.57255 40 4XX -0.01098 41 4YY -0.01098 42 4ZZ -0.01309 43 4XY 0.00459 44 4XZ 0.00811 45 4YZ 0.00811 46 8 B 1S 1.99158 47 2S 0.51470 48 2PX 0.60212 49 2PY 0.60212 50 2PZ 0.31595 51 3S 0.33511 52 3PX 0.25552 53 3PY 0.25552 54 3PZ 0.04263 55 4XX 0.01261 56 4YY 0.01261 57 4ZZ 0.00910 58 4XY 0.00958 59 4XZ 0.00282 60 4YZ 0.00282 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766823 -0.020020 -0.020020 -0.001445 0.003408 -0.001446 2 H -0.020020 0.766823 -0.020020 0.003408 -0.001446 -0.001445 3 H -0.020020 -0.020020 0.766823 -0.001446 -0.001445 0.003408 4 H -0.001445 0.003408 -0.001446 0.418830 -0.021342 -0.021342 5 H 0.003408 -0.001446 -0.001445 -0.021342 0.418830 -0.021342 6 H -0.001446 -0.001445 0.003408 -0.021342 -0.021342 0.418830 7 N -0.027581 -0.027581 -0.027581 0.338568 0.338568 0.338568 8 B 0.417308 0.417308 0.417308 -0.017585 -0.017585 -0.017585 7 8 1 H -0.027581 0.417308 2 H -0.027581 0.417308 3 H -0.027581 0.417308 4 H 0.338568 -0.017585 5 H 0.338568 -0.017585 6 H 0.338568 -0.017585 7 N 6.475021 0.183208 8 B 0.183208 3.582413 Mulliken charges: 1 1 H -0.117029 2 H -0.117029 3 H -0.117029 4 H 0.302355 5 H 0.302355 6 H 0.302355 7 N -0.591190 8 B 0.035212 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315874 8 B -0.315874 APT charges: 1 1 H -0.235473 2 H -0.235469 3 H -0.235469 4 H 0.180821 5 H 0.180817 6 H 0.180822 7 N -0.363500 8 B 0.527444 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178961 8 B -0.178967 Electronic spatial extent (au): = 117.9049 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5667 Tot= 5.5667 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5754 YY= -15.5754 ZZ= -16.1156 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1801 YY= 0.1801 ZZ= -0.3601 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5320 YYY= -0.4372 ZZZ= 18.3895 XYY= 1.5320 XXY= 0.4372 XXZ= 8.1102 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1102 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3038 YYYY= -34.3038 ZZZZ= -106.6650 XXXY= 0.0000 XXXZ= -0.7533 YYYX= 0.0000 YYYZ= -0.2148 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4346 XXZZ= -23.5150 YYZZ= -23.5150 XXYZ= 0.2148 YYXZ= 0.7533 ZZXY= 0.0000 N-N= 4.044541684390D+01 E-N=-2.729768154183D+02 KE= 8.236710102095D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413466 21.956783 2 O -6.674652 10.799456 3 O -0.947573 1.854325 4 O -0.548051 1.348105 5 O -0.548051 1.348106 6 O -0.503863 1.217570 7 O -0.346837 1.212961 8 O -0.266909 0.723121 9 O -0.266908 0.723122 10 V 0.028148 1.063436 11 V 0.105810 1.055855 12 V 0.105812 1.055857 13 V 0.185929 1.077661 14 V 0.220579 0.666822 15 V 0.220580 0.666827 16 V 0.249567 1.208194 17 V 0.455127 1.389985 18 V 0.455130 1.389977 19 V 0.478534 1.641821 20 V 0.652907 1.724394 21 V 0.652909 1.724394 22 V 0.668462 2.061694 23 V 0.788811 2.228190 24 V 0.801369 2.818134 25 V 0.801370 2.818131 26 V 0.887508 2.302751 27 V 0.956384 2.075920 28 V 0.956385 2.075918 29 V 0.999387 2.325662 30 V 1.184841 2.115764 31 V 1.184842 2.115764 32 V 1.441713 2.588901 33 V 1.549380 2.506165 34 V 1.549381 2.506164 35 V 1.661134 2.852430 36 V 1.760588 2.729707 37 V 1.760589 2.729707 38 V 2.005009 2.906535 39 V 2.086632 2.772278 40 V 2.180889 3.441707 41 V 2.180890 3.441706 42 V 2.270509 3.109299 43 V 2.270510 3.109300 44 V 2.294722 3.615905 45 V 2.443156 3.302304 46 V 2.443156 3.302304 47 V 2.448214 3.174886 48 V 2.691388 3.490314 49 V 2.691389 3.490313 50 V 2.723942 3.721557 51 V 2.906883 3.974680 52 V 2.906884 3.974680 53 V 3.039727 4.388260 54 V 3.163855 5.635100 55 V 3.218331 4.591579 56 V 3.218333 4.591579 57 V 3.401675 5.214149 58 V 3.401677 5.214149 59 V 3.637401 7.739130 60 V 4.113724 9.216673 Total kinetic energy from orbitals= 8.236710102095D+01 Exact polarizability: 24.111 0.000 24.112 0.000 0.000 22.942 Approx polarizability: 31.247 0.000 31.247 0.000 0.000 26.329 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 --- -0.1775 -0.0266 -0.0049 12.0724 12.1731 37.7614 Low frequencies --- 264.5446 634.5253 639.1516 Diagonal vibrational polarizability: 2.5489688 2.5489114 5.0090920 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 -- 264.5031 634.5252 639.1511 Red. masses -- 1.0078 4.9901 1.0452 Frc consts -- 0.0415 1.1837 0.2516 IR Inten -- 0.0000 13.8524 3.5388 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.36 0.00 0.03 0.00 -0.29 -0.07 0.11 -0.34 2 1 -0.30 0.21 0.00 -0.02 -0.03 -0.29 -0.11 0.11 -0.10 3 1 0.33 0.15 0.00 -0.01 0.03 -0.29 -0.09 0.07 0.44 4 1 -0.37 0.26 0.00 0.00 0.00 0.36 -0.15 0.15 -0.13 5 1 -0.04 -0.45 0.00 0.00 0.00 0.36 -0.11 0.15 -0.43 6 1 0.41 0.19 0.00 0.00 0.00 0.36 -0.13 0.12 0.56 7 7 0.00 0.00 0.00 0.00 0.00 0.36 0.03 -0.03 0.00 8 5 0.00 0.00 0.00 0.00 0.00 -0.48 0.02 -0.02 0.00 4 5 6 E E E Frequencies -- 639.1514 1069.7188 1069.7197 Red. masses -- 1.0452 1.3351 1.3351 Frc consts -- 0.2516 0.9001 0.9001 IR Inten -- 3.5408 40.5299 40.5309 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.11 -0.31 0.04 -0.01 0.63 -0.02 -0.17 -0.01 2 1 -0.09 -0.07 0.45 0.13 -0.07 -0.30 0.05 -0.08 0.55 3 1 -0.12 -0.09 -0.14 0.14 0.04 -0.33 -0.06 -0.07 -0.54 4 1 -0.14 -0.11 0.57 -0.11 0.04 0.22 -0.02 0.08 -0.39 5 1 -0.13 -0.15 -0.40 -0.07 0.01 -0.45 0.01 0.13 0.01 6 1 -0.16 -0.13 -0.18 -0.11 -0.01 0.23 0.04 0.08 0.38 7 7 0.03 0.03 0.00 0.10 -0.01 0.00 -0.01 -0.10 0.00 8 5 0.02 0.02 0.00 -0.13 0.02 0.00 0.02 0.13 0.00 7 8 9 A E E Frequencies -- 1197.0540 1203.8414 1203.8424 Red. masses -- 1.1456 1.0607 1.0607 Frc consts -- 0.9672 0.9057 0.9057 IR Inten -- 108.7798 3.4772 3.4772 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 -0.02 0.55 -0.15 -0.45 -0.22 -0.03 0.60 -0.17 2 1 -0.10 -0.14 0.55 0.62 -0.42 -0.04 0.01 -0.17 0.28 3 1 -0.07 0.16 0.55 0.20 0.23 0.26 0.65 0.25 -0.11 4 1 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.02 5 1 0.00 0.00 -0.02 0.00 0.01 0.02 0.00 -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 -0.01 0.01 0.00 -0.01 -0.01 0.00 8 5 0.00 0.00 -0.11 -0.05 0.05 0.00 -0.05 -0.05 0.00 10 11 12 A E E Frequencies -- 1328.6205 1675.9445 1675.9451 Red. masses -- 1.1793 1.0555 1.0555 Frc consts -- 1.2265 1.7468 1.7468 IR Inten -- 113.9344 27.5811 27.5818 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 0.01 2 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 -0.01 3 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 4 1 -0.12 -0.17 0.53 0.53 -0.26 -0.18 0.31 -0.36 0.22 5 1 0.21 -0.02 0.53 -0.12 -0.69 -0.11 -0.11 0.29 -0.27 6 1 -0.09 0.19 0.53 -0.16 0.09 0.28 0.66 0.33 0.04 7 7 0.00 0.00 -0.11 -0.02 0.06 0.00 -0.06 -0.02 0.00 8 5 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 13 14 15 A E E Frequencies -- 2468.6886 2528.3324 2528.3325 Red. masses -- 1.0219 1.1176 1.1176 Frc consts -- 3.6693 4.2091 4.2091 IR Inten -- 67.4088 231.5540 231.5715 Atom AN X Y Z X Y Z X Y Z 1 1 0.56 -0.05 -0.15 0.57 -0.06 -0.16 -0.53 0.04 0.15 2 1 -0.32 -0.45 -0.15 0.43 0.61 0.21 0.14 0.18 0.06 3 1 -0.23 0.51 -0.15 -0.09 0.16 -0.05 -0.32 0.69 -0.21 4 1 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 6 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 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 -0.08 -0.06 0.00 0.06 -0.08 0.00 16 17 18 A E E Frequencies -- 3464.3885 3581.4830 3581.4837 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2621 8.2536 8.2536 IR Inten -- 2.5233 28.0765 28.0780 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 -0.32 -0.45 -0.18 0.20 0.30 0.13 -0.39 -0.54 -0.25 5 1 0.55 -0.05 -0.18 0.76 -0.07 -0.28 -0.02 0.02 0.01 6 1 -0.23 0.50 -0.18 0.15 -0.37 0.15 0.28 -0.59 0.24 7 7 0.00 0.00 0.04 -0.08 0.01 0.00 0.01 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 -- 24.56865 103.03601 103.03601 X 0.00000 0.15179 0.98841 Y 0.00000 0.98841 -0.15179 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52538 0.84062 0.84062 Rotational constants (GHZ): 73.45709 17.51564 17.51564 Zero-point vibrational energy 183954.1 (Joules/Mol) 43.96609 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 380.56 912.94 919.59 919.60 1539.08 (Kelvin) 1539.09 1722.29 1732.06 1732.06 1911.59 2411.31 2411.31 3551.89 3637.70 3637.70 4984.48 5152.95 5152.95 Zero-point correction= 0.070064 (Hartree/Particle) Thermal correction to Energy= 0.073906 Thermal correction to Enthalpy= 0.074850 Thermal correction to Gibbs Free Energy= 0.047604 Sum of electronic and zero-point Energies= -83.154625 Sum of electronic and thermal Energies= -83.150783 Sum of electronic and thermal Enthalpies= -83.149839 Sum of electronic and thermal Free Energies= -83.177085 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.376 12.004 57.344 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.012 Vibrational 44.599 6.043 3.100 Vibration 1 0.671 1.738 1.632 Q Log10(Q) Ln(Q) Total Bot 0.127011D-21 -21.896157 -50.417765 Total V=0 0.214373D+11 10.331170 23.788399 Vib (Bot) 0.968712D-32 -32.013805 -73.714511 Vib (Bot) 1 0.732689D+00 -0.135080 -0.311034 Vib (V=0) 0.163502D+01 0.213522 0.491653 Vib (V=0) 1 0.138704D+01 0.142088 0.327169 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192710D+04 3.284905 7.563773 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000019372 -0.000217361 0.000085325 2 1 -0.000178431 0.000125365 0.000085188 3 1 0.000197951 0.000091750 0.000085355 4 1 -0.000010570 0.000001263 0.000045744 5 1 0.000004279 -0.000009637 0.000045619 6 1 0.000006253 0.000008441 0.000045660 7 7 -0.000000108 -0.000000051 -0.000030047 8 5 -0.000000001 0.000000229 -0.000362844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362844 RMS 0.000112500 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 --- 0.00267 0.01759 0.01759 0.04257 0.05836 Eigenvalues --- 0.05836 0.08912 0.08912 0.12367 0.14020 Eigenvalues --- 0.14020 0.19833 0.30467 0.50736 0.50736 Eigenvalues --- 0.61228 0.94813 0.94813 Angle between quadratic step and forces= 57.47 degrees. ClnCor: largest displacement from symmetrization is 3.53D-06 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.58D-16 for atom 3. TrRot= 0.000000 0.000000 -0.000165 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.20491 -0.00002 0.00000 0.00097 0.00097 0.20588 Y1 2.20361 -0.00022 0.00000 -0.00085 -0.00085 2.20276 Z1 -2.34626 0.00009 0.00000 0.00008 -0.00008 -2.34634 X2 1.80593 -0.00018 0.00000 -0.00122 -0.00122 1.80471 Y2 -1.27926 0.00013 0.00000 -0.00042 -0.00042 -1.27968 Z2 -2.34626 0.00009 0.00000 0.00008 -0.00008 -2.34634 X3 -2.01083 0.00020 0.00000 0.00025 0.00025 -2.01059 Y3 -0.92435 0.00009 0.00000 0.00126 0.00126 -0.92308 Z3 -2.34626 0.00009 0.00000 0.00008 -0.00008 -2.34634 X4 -1.46620 -0.00001 0.00000 -0.00062 -0.00062 -1.46681 Y4 1.03844 0.00000 0.00000 -0.00114 -0.00114 1.03730 Z4 2.07114 0.00005 0.00000 0.00073 0.00056 2.07170 X5 -0.16622 0.00000 0.00000 0.00129 0.00130 -0.16492 Y5 -1.78898 -0.00001 0.00000 0.00004 0.00004 -1.78895 Z5 2.07114 0.00005 0.00000 0.00073 0.00056 2.07170 X6 1.63241 0.00001 0.00000 -0.00068 -0.00068 1.63173 Y6 0.75054 0.00001 0.00000 0.00110 0.00110 0.75165 Z6 2.07114 0.00005 0.00000 0.00073 0.00056 2.07170 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 1.38139 -0.00003 0.00000 0.00012 -0.00005 1.38134 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 -1.76887 -0.00036 0.00000 -0.00122 -0.00139 -1.77026 Item Value Threshold Converged? Maximum Force 0.000363 0.000450 YES RMS Force 0.000113 0.000300 YES Maximum Displacement 0.001390 0.001800 YES RMS Displacement 0.000734 0.001200 YES Predicted change in Energy=-5.367747D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-232A-019|Freq|RB3LYP|6-31G(d,p)|B1H6N1|DS55 17|15-May-2019|0||# freq b3lyp/6-31g(d,p) geom=connectivity pop=full|| NH3BH3 frequency and MOs||0,1|H,0.108433,1.166099,-1.241587|H,0.955654 774,-0.6769552807,-1.241587|H,-1.0640879407,-0.4891437193,-1.241587|H, -0.775878,0.549518,1.095998|H,-0.0879576312,-0.9466890101,1.095998|H,0 .8638354645,0.3971710101,1.095998|N,-0.0000000556,0.,0.730998|B,-0.000 0000556,0.,-0.936044||Version=EM64W-G09RevD.01|State=1-A|HF=-83.224689 |RMSD=6.948e-009|RMSF=1.125e-004|ZeroPoint=0.0700644|Thermal=0.0739056 |Dipole=0.,0.,2.1901051|DipoleDeriv=-0.10723,-0.0277412,0.0081618,-0.0 277585,-0.4028163,0.0877986,-0.0013146,-0.013728,-0.1963722,-0.3048984 ,0.1418605,0.0719399,0.1418621,-0.2051457,-0.0509535,-0.0112362,0.0080 004,-0.1963622,-0.35295,-0.1141209,-0.0800898,-0.1141318,-0.1571013,-0 .0368313,0.0125612,0.0057337,-0.1963557,0.1827666,0.0149417,0.0303588, 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0000080,0.00000252,-0.05717543,0.00000069,0.00000135,0.19793032||0.000 01937,0.00021736,-0.00008532,0.00017843,-0.00012537,-0.00008519,-0.000 19795,-0.00009175,-0.00008535,0.00001057,-0.00000126,-0.00004574,-0.00 000428,0.00000964,-0.00004562,-0.00000625,-0.00000844,-0.00004566,0.00 000011,0.00000005,0.00003005,0.,-0.00000023,0.00036284|||@ BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME. -- E.P.WHIPPLE Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 15 16:15:50 2019.