Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2852. 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 03-Mar-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mwt12\Inorganic Computational\MWT_NH3BH3_FREQ_631G_DP. chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf= conver=9 ---------------------------------------------------------------------- 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=2,6=9,38=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------------------- NH3BH3 MWT Frequency B3LYP/6-31G (dp) ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.09651 0.24426 -0.91876 H -1.09651 -0.9178 0.24784 H -1.09651 0.67354 0.67092 H 1.24148 -0.3008 1.13142 H 1.24148 -0.82943 -0.82621 H 1.24148 1.13024 -0.3052 N -0.73112 0. 0. B 0.93659 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 -1.096509 0.244262 -0.918756 2 1 0 -1.096505 -0.917798 0.247841 3 1 0 -1.096510 0.673535 0.670915 4 1 0 1.241477 -0.300804 1.131415 5 1 0 1.241477 -0.829433 -0.826210 6 1 0 1.241478 1.130236 -0.305203 7 7 0 -0.731123 0.000000 0.000000 8 5 0 0.936591 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646612 0.000000 3 H 1.646611 1.646612 0.000000 4 H 3.156973 2.574402 2.574409 0.000000 5 H 2.574406 2.574404 3.156973 2.027744 0.000000 6 H 2.574409 3.156971 2.574407 2.027744 2.027745 7 N 1.018471 1.018471 1.018471 2.293847 2.293847 8 B 2.244387 2.244384 2.244388 1.209768 1.209768 6 7 8 6 H 0.000000 7 N 2.293848 0.000000 8 B 1.209768 1.667714 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 0.912546 0.239233 -1.102786 2 1 0 -0.221799 -0.953906 -1.070966 3 1 0 -0.688281 0.624646 -1.114539 4 1 0 -1.123686 -0.297589 1.249247 5 1 0 0.847678 -0.772206 1.263719 6 1 0 0.273215 1.171724 1.210069 7 7 0 0.000548 -0.020009 -0.730849 8 5 0 -0.000702 0.025633 0.936240 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4939664 17.5067855 17.5067820 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 40.4426900954 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= 8.40D-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=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. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -83.2246890905 A.U. after 12 cycles NFock= 12 Conv=0.36D-09 -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=2559201. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 1.38D+01 1.88D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.66D-01 1.20D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.70D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 3.30D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.46D-10 5.77D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.05D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 125 with 27 vectors. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10584 0.10584 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66860 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54916 1.54916 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27049 2.27050 2.29456 Alpha virt. eigenvalues -- 2.44336 2.44336 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72453 2.90678 2.90678 3.04080 3.16378 Alpha virt. eigenvalues -- 3.21913 3.21913 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418944 -0.021357 -0.021358 0.003405 -0.001442 -0.001442 2 H -0.021357 0.418943 -0.021357 -0.001442 -0.001442 0.003405 3 H -0.021358 -0.021357 0.418944 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.766686 -0.020035 -0.020034 5 H -0.001442 -0.001442 0.003405 -0.020035 0.766686 -0.020034 6 H -0.001442 0.003405 -0.001442 -0.020034 -0.020034 0.766686 7 N 0.338531 0.338531 0.338531 -0.027570 -0.027571 -0.027570 8 B -0.017553 -0.017553 -0.017553 0.417381 0.417381 0.417381 7 8 1 H 0.338531 -0.017553 2 H 0.338531 -0.017553 3 H 0.338531 -0.017553 4 H -0.027570 0.417381 5 H -0.027571 0.417381 6 H -0.027570 0.417381 7 N 6.475576 0.182972 8 B 0.182972 3.582082 Mulliken charges: 1 1 H 0.302272 2 H 0.302272 3 H 0.302272 4 H -0.116949 5 H -0.116949 6 H -0.116949 7 N -0.591429 8 B 0.035462 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315386 8 B -0.315386 APT charges: 1 1 H 0.180651 2 H 0.180651 3 H 0.180650 4 H -0.235331 5 H -0.235327 6 H -0.235331 7 N -0.363335 8 B 0.527371 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178618 8 B -0.178618 Electronic spatial extent (au): = 117.9165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0042 Y= -0.1523 Z= -5.5626 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5736 YY= -15.5739 ZZ= -16.1080 XY= 0.0000 XZ= 0.0004 YZ= -0.0146 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1783 YY= 0.1779 ZZ= -0.3562 XY= 0.0000 XZ= 0.0004 YZ= -0.0146 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0545 YYY= -1.8720 ZZZ= -18.3829 XYY= -1.0294 XXY= 0.9856 XXZ= -8.1354 XZZ= 0.0008 YZZ= -0.0604 YYZ= -8.0664 XYZ= 0.0291 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2832 YYYY= -34.2739 ZZZZ= -106.6221 XXXY= -0.0119 XXXZ= -0.4830 YYYX= 0.0422 YYYZ= -0.3993 ZZZX= 0.0283 ZZZY= -0.9873 XXYY= -11.4706 XXZZ= -23.4732 YYZZ= -23.5456 XXYZ= -0.9245 YYXZ= 0.5180 ZZXY= -0.0286 N-N= 4.044269009543D+01 E-N=-2.729731190750D+02 KE= 8.236808781645D+01 Exact polarizability: 24.102 0.000 24.101 0.001 -0.032 22.945 Approx polarizability: 31.233 0.000 31.229 0.004 -0.134 26.336 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 --- -1.9046 0.0004 0.0008 0.0011 2.2871 3.2630 Low frequencies --- 263.4739 632.9557 638.4484 Diagonal vibrational polarizability: 2.5456743 2.5474292 5.0217837 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 -- 263.4739 632.9557 638.4484 Red. masses -- 1.0078 5.0021 1.0452 Frc consts -- 0.0412 1.1807 0.2510 IR Inten -- 0.0000 14.0115 3.5478 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 0.43 -0.01 0.00 0.01 0.36 0.18 -0.02 0.54 2 1 0.44 -0.10 0.00 0.00 0.01 0.36 0.21 -0.03 -0.06 3 1 -0.31 -0.32 0.01 0.00 0.01 0.36 0.19 -0.02 -0.47 4 1 -0.10 0.35 -0.01 0.03 0.00 -0.29 0.11 -0.02 0.42 5 1 -0.25 -0.26 0.01 -0.02 0.01 -0.29 0.13 0.00 -0.37 6 1 0.35 -0.09 0.00 -0.01 -0.04 -0.29 0.15 -0.03 -0.05 7 7 0.00 0.00 0.00 0.00 0.01 0.36 -0.05 0.01 0.00 8 5 0.00 0.00 0.00 0.00 -0.01 -0.48 -0.03 0.00 0.00 4 5 6 A A A Frequencies -- 638.5053 1069.1674 1069.1759 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2511 0.8989 0.8989 IR Inten -- 3.5467 40.5098 40.5094 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.21 -0.23 -0.07 -0.03 -0.45 -0.03 0.12 0.01 2 1 -0.02 -0.16 0.59 -0.12 0.00 0.22 -0.05 0.06 -0.39 3 1 -0.04 -0.20 -0.34 -0.10 -0.05 0.23 0.00 0.10 0.38 4 1 0.00 -0.15 -0.18 0.04 0.03 0.63 0.05 -0.16 -0.01 5 1 -0.04 -0.14 -0.27 0.11 0.08 -0.33 -0.04 -0.10 -0.54 6 1 -0.01 -0.10 0.46 0.15 -0.02 -0.30 0.07 -0.04 0.55 7 7 0.01 0.05 0.00 0.10 0.03 0.00 0.03 -0.10 0.00 8 5 0.00 0.03 0.00 -0.13 -0.04 0.00 -0.04 0.13 0.00 7 8 9 A A A Frequencies -- 1196.1943 1203.5352 1203.5678 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9654 0.9053 0.9053 IR Inten -- 108.9543 3.4668 3.4668 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.00 -0.01 0.02 2 1 0.00 0.00 -0.02 0.01 0.00 -0.01 -0.01 0.00 -0.02 3 1 0.00 0.00 -0.02 0.00 0.00 0.02 -0.01 -0.01 0.00 4 1 0.17 0.06 0.54 -0.14 0.67 0.11 -0.21 0.28 -0.26 5 1 -0.13 0.13 0.54 0.13 -0.06 -0.28 0.51 0.55 0.00 6 1 -0.04 -0.15 0.55 -0.62 0.08 0.16 0.38 -0.20 0.24 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 A A Frequencies -- 1328.8223 1676.0345 1676.0558 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2268 1.7470 1.7470 IR Inten -- 113.6271 27.5654 27.5656 Atom AN X Y Z X Y Z X Y Z 1 1 0.20 0.07 0.53 -0.01 -0.43 -0.23 -0.26 0.58 -0.17 2 1 -0.05 -0.19 0.54 0.73 -0.17 -0.01 0.00 -0.15 0.29 3 1 -0.15 0.16 0.53 0.14 0.35 0.25 0.51 0.43 -0.14 4 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 5 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 6 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 7 7 0.00 0.00 -0.11 -0.06 0.02 0.00 -0.02 -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 A A Frequencies -- 2471.9720 2532.0696 2532.0819 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6789 4.2218 4.2218 IR Inten -- 67.1991 231.2580 231.2425 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 2 1 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 3 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 4 1 0.53 0.15 -0.15 0.47 0.12 -0.14 0.58 0.18 -0.17 5 1 -0.40 0.38 -0.16 -0.21 0.18 -0.08 0.53 -0.50 0.21 6 1 -0.13 -0.55 -0.13 0.18 0.76 0.19 -0.04 -0.11 -0.03 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 -0.04 -0.10 0.00 -0.10 0.04 0.00 16 17 18 A A A Frequencies -- 3464.0953 3581.1324 3581.1412 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2611 8.2519 8.2519 IR Inten -- 2.5108 27.9536 27.9548 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 0.15 -0.18 0.42 0.13 -0.17 0.60 0.16 -0.24 2 1 -0.13 -0.54 -0.17 -0.09 -0.31 -0.11 0.16 0.68 0.24 3 1 -0.40 0.37 -0.19 0.55 -0.52 0.30 -0.06 0.04 -0.03 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 7 0.00 0.00 0.04 -0.06 0.05 0.00 -0.05 -0.06 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 -- 24.55632 103.08810 103.08812 X -0.00075 0.00000 1.00000 Y 0.02737 0.99963 0.00002 Z 0.99963 -0.02737 0.00075 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52715 0.84019 0.84019 Rotational constants (GHZ): 73.49397 17.50679 17.50678 Zero-point vibrational energy 183976.3 (Joules/Mol) 43.97138 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 379.08 910.68 918.58 918.67 1538.29 (Kelvin) 1538.30 1721.05 1731.62 1731.66 1911.88 2411.44 2411.47 3556.61 3643.08 3643.10 4984.05 5152.44 5152.46 Zero-point correction= 0.070073 (Hartree/Particle) Thermal correction to Energy= 0.073917 Thermal correction to Enthalpy= 0.074861 Thermal correction to Gibbs Free Energy= 0.046572 Sum of electronic and zero-point Energies= -83.154616 Sum of electronic and thermal Energies= -83.150772 Sum of electronic and thermal Enthalpies= -83.149828 Sum of electronic and thermal Free Energies= -83.178117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.384 12.014 59.540 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.195 Vibrational 44.606 6.052 3.112 Vibration 1 0.670 1.740 1.639 Q Log10(Q) Ln(Q) Total Bot 0.378749D-21 -21.421649 -49.325169 Total V=0 0.645000D+11 10.809559 24.889930 Vib (Bot) 0.962657D-32 -32.016529 -73.720782 Vib (Bot) 1 0.735929D+00 -0.133164 -0.306622 Vib (V=0) 0.163938D+01 0.214679 0.494318 Vib (V=0) 1 0.138971D+01 0.142926 0.329098 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578278D+04 3.762137 8.662640 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001844 -0.000000230 -0.000000248 2 1 0.000001467 -0.000000605 0.000000073 3 1 0.000001982 -0.000000184 0.000000174 4 1 0.000001036 -0.000000043 0.000000869 5 1 0.000000730 -0.000000696 -0.000000633 6 1 0.000000908 0.000000986 -0.000000186 7 7 -0.000003445 0.000000822 -0.000000071 8 5 -0.000004521 -0.000000051 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004521 RMS 0.000001416 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 --- 0.00265 0.01755 0.01755 0.04251 0.05833 Eigenvalues --- 0.05833 0.08908 0.08908 0.12354 0.14021 Eigenvalues --- 0.14022 0.19816 0.30461 0.50868 0.50869 Eigenvalues --- 0.61219 0.94785 0.94786 Angle between quadratic step and forces= 50.76 degrees. Linear search not attempted -- first point. TrRot= -0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.07210 0.00000 0.00000 0.00003 0.00002 -2.07208 Y1 0.46159 0.00000 0.00000 0.00001 0.00001 0.46160 Z1 -1.73620 0.00000 0.00000 -0.00001 -0.00001 -1.73620 X2 -2.07209 0.00000 0.00000 0.00002 0.00001 -2.07208 Y2 -1.73439 0.00000 0.00000 -0.00001 -0.00001 -1.73440 Z2 0.46835 0.00000 0.00000 -0.00001 -0.00001 0.46834 X3 -2.07210 0.00000 0.00000 0.00002 0.00002 -2.07208 Y3 1.27280 0.00000 0.00000 0.00000 0.00000 1.27279 Z3 1.26785 0.00000 0.00000 0.00002 0.00002 1.26786 X4 2.34605 0.00000 0.00000 0.00000 0.00000 2.34605 Y4 -0.56844 0.00000 0.00000 0.00001 0.00001 -0.56842 Z4 2.13806 0.00000 0.00000 0.00000 0.00000 2.13807 X5 2.34605 0.00000 0.00000 -0.00001 -0.00001 2.34604 Y5 -1.56740 0.00000 0.00000 -0.00001 -0.00001 -1.56741 Z5 -1.56131 0.00000 0.00000 0.00001 0.00001 -1.56130 X6 2.34605 0.00000 0.00000 0.00000 -0.00001 2.34605 Y6 2.13584 0.00000 0.00000 0.00000 0.00000 2.13583 Z6 -0.57675 0.00000 0.00000 -0.00001 -0.00001 -0.57676 X7 -1.38162 0.00000 0.00000 0.00000 -0.00001 -1.38163 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 1.76990 0.00000 0.00000 -0.00002 -0.00003 1.76987 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000028 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-1.287639D-10 Optimization completed. -- Stationary point found. 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.00000002,-0.05336343,0.,-0.00000035,0.39558637||-0.00000184,0.0000002 3,0.00000025,-0.00000147,0.00000060,-0.00000007,-0.00000198,0.00000018 ,-0.00000017,-0.00000104,0.00000004,-0.00000087,-0.00000073,0.00000070 ,0.00000063,-0.00000091,-0.00000099,0.00000019,0.00000345,-0.00000082, 0.00000007,0.00000452,0.00000005,-0.00000002|||@ Until you make peace with who you are, you'll never be content with what you have. -- Doris Mortman 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 Tue Mar 03 13:43:46 2015.