Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5244. 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 14-Nov-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\em1112\Chemistry\3rd Year\Labs\Computational\3rdyearla b\Ammonia-borane\ESM_NH3BH3_freq2.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; ------------------------ Ammonia borane frequency ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.0965 -0.823 -0.4759 H -1.0965 -0.0007 0.9507 H -1.0965 0.8237 -0.4747 N -0.7311 0. 0. B 0.9366 0. 0. H 1.2415 -1.0143 0.5846 H 1.2415 1.0134 0.5861 H 1.2415 0.0009 -1.1707 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 -1.096500 -0.823000 -0.475900 2 1 0 -1.096500 -0.000700 0.950700 3 1 0 -1.096500 0.823700 -0.474700 4 7 0 -0.731100 0.000000 0.000000 5 5 0 0.936600 0.000000 0.000000 6 1 0 1.241500 -1.014300 0.584600 7 1 0 1.241500 1.013400 0.586100 8 1 0 1.241500 0.000900 -1.170700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646622 0.000000 3 H 1.646700 1.646633 0.000000 4 N 1.018492 1.018503 1.018498 0.000000 5 B 2.244394 2.244399 2.244397 1.667700 0.000000 6 H 2.574393 2.574424 3.156993 2.293842 1.209763 7 H 3.156969 2.574408 2.574398 2.293827 1.209734 8 H 2.574452 3.156990 2.574424 2.293837 1.209753 6 7 8 6 H 0.000000 7 H 2.027701 0.000000 8 H 2.027735 2.027684 0.000000 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 -1.096513 0.572861 0.758719 2 1 0 -1.096525 0.370677 -0.875443 3 1 0 -1.096513 -0.943516 0.116673 4 7 0 -0.731117 -0.000005 0.000011 5 5 0 0.936583 0.000001 -0.000002 6 1 0 1.241478 1.161858 -0.143711 7 1 0 1.241478 -0.705357 -0.934328 8 1 0 1.241493 -0.456495 1.078026 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4942054 17.5069624 17.5068433 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 40.4425830658 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) = -83.2246890674 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 1.07D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.45D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 3.47D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.27D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.07D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 124 with 27 vectors. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41340 -6.67452 -0.94745 -0.54791 -0.54789 Alpha occ. eigenvalues -- -0.50383 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02815 0.10583 0.10584 0.18578 0.22071 Alpha virt. eigenvalues -- 0.22071 0.24969 0.45498 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65291 0.65294 0.66860 0.78882 0.80139 Alpha virt. eigenvalues -- 0.80139 0.88742 0.95665 0.95666 0.99968 Alpha virt. eigenvalues -- 1.18494 1.18495 1.44165 1.54915 1.54917 Alpha virt. eigenvalues -- 1.66103 1.76105 1.76108 2.00518 2.08660 Alpha virt. eigenvalues -- 2.18103 2.18105 2.27048 2.27049 2.29456 Alpha virt. eigenvalues -- 2.44335 2.44337 2.44824 2.69205 2.69207 Alpha virt. eigenvalues -- 2.72450 2.90671 2.90675 3.04083 3.16372 Alpha virt. eigenvalues -- 3.21913 3.21915 3.40198 3.40201 3.63698 Alpha virt. eigenvalues -- 4.11356 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418946 -0.021360 -0.021354 0.338526 -0.017554 -0.001442 2 H -0.021360 0.418961 -0.021359 0.338523 -0.017555 -0.001442 3 H -0.021354 -0.021359 0.418947 0.338524 -0.017555 0.003405 4 N 0.338526 0.338523 0.338524 6.475591 0.182977 -0.027570 5 B -0.017554 -0.017555 -0.017555 0.182977 3.582081 0.417380 6 H -0.001442 -0.001442 0.003405 -0.027570 0.417380 0.766688 7 H 0.003405 -0.001442 -0.001442 -0.027570 0.417386 -0.020035 8 H -0.001442 0.003405 -0.001442 -0.027570 0.417383 -0.020033 7 8 1 H 0.003405 -0.001442 2 H -0.001442 0.003405 3 H -0.001442 -0.001442 4 N -0.027570 -0.027570 5 B 0.417386 0.417383 6 H -0.020035 -0.020033 7 H 0.766678 -0.020036 8 H -0.020036 0.766681 Mulliken charges: 1 1 H 0.302274 2 H 0.302268 3 H 0.302274 4 N -0.591430 5 B 0.035456 6 H -0.116952 7 H -0.116944 8 H -0.116946 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 N 0.315386 5 B -0.315386 APT charges: 1 1 H 0.180645 2 H 0.180632 3 H 0.180644 4 N -0.363291 5 B 0.527347 6 H -0.235329 7 H -0.235325 8 H -0.235324 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 4 N 0.178630 5 B -0.178630 Electronic spatial extent (au): = 117.9162 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5647 Y= 0.0000 Z= -0.0001 Tot= 5.5647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1084 YY= -15.5733 ZZ= -15.5736 XY= -0.0001 XZ= 0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3566 YY= 0.1784 ZZ= 0.1782 XY= -0.0001 XZ= 0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3851 YYY= -1.4845 ZZZ= -0.5744 XYY= -8.1062 XXY= 0.0000 XXZ= -0.0002 XZZ= -8.1059 YZZ= 1.4843 YYZ= 0.5743 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.6758 YYYY= -34.2844 ZZZZ= -34.2840 XXXY= -0.0003 XXXZ= 0.0001 YYYX= 0.7308 YYYZ= 0.0003 ZZZX= 0.2829 ZZZY= 0.0002 XXYY= -23.5136 XXZZ= -23.5138 YYZZ= -11.4281 XXYZ= 0.0002 YYXZ= -0.2829 ZZXY= -0.7311 N-N= 4.044258306579D+01 E-N=-2.729729010965D+02 KE= 8.236801724797D+01 Exact polarizability: 22.944 0.000 24.102 0.000 0.000 24.101 Approx polarizability: 26.332 0.000 31.233 0.000 0.000 31.232 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.9358 -0.0005 0.0005 0.0007 4.0468 7.9192 Low frequencies --- 263.7105 632.9836 638.5595 Diagonal vibrational polarizability: 5.0228770 2.5449955 2.5451870 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 -- 263.7093 632.9836 638.5595 Red. masses -- 1.0078 5.0019 1.0452 Frc consts -- 0.0413 1.1808 0.2511 IR Inten -- 0.0000 14.0076 3.5443 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.36 -0.27 0.36 0.00 0.00 -0.44 0.03 -0.19 2 1 0.00 -0.41 -0.17 0.36 0.00 0.00 0.56 0.00 -0.18 3 1 0.00 0.06 0.44 0.36 0.00 0.00 -0.12 0.01 -0.21 4 7 0.00 0.00 0.00 0.36 0.00 0.00 0.00 0.00 0.05 5 5 0.00 0.00 0.00 -0.48 0.00 0.00 0.00 0.00 0.03 6 1 0.00 0.04 0.36 -0.29 -0.03 0.00 -0.09 0.00 -0.15 7 1 0.00 0.29 -0.22 -0.29 0.02 0.03 -0.34 0.03 -0.13 8 1 0.00 -0.34 -0.14 -0.29 0.01 -0.03 0.43 -0.01 -0.11 4 5 6 A A A Frequencies -- 638.5929 1069.1735 1069.1934 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2511 0.8989 0.8990 IR Inten -- 3.5409 40.5119 40.5130 Atom AN X Y Z X Y Z X Y Z 1 1 -0.39 -0.20 0.00 -0.40 0.01 -0.08 -0.19 -0.11 0.05 2 1 -0.19 -0.21 -0.03 0.37 -0.05 -0.08 -0.25 -0.11 0.00 3 1 0.57 -0.17 -0.02 0.04 -0.02 -0.13 0.45 -0.07 0.02 4 7 0.00 0.05 0.00 0.00 0.02 0.10 0.00 0.10 -0.02 5 5 0.00 0.03 0.00 0.00 -0.03 -0.13 0.00 -0.13 0.03 6 1 0.45 -0.11 -0.02 -0.05 0.02 0.17 -0.63 0.04 -0.02 7 1 -0.30 -0.14 0.01 0.57 -0.04 0.07 0.27 0.13 -0.08 8 1 -0.15 -0.15 -0.03 -0.52 0.08 0.07 0.36 0.14 0.03 7 8 9 A A A Frequencies -- 1196.1580 1203.5029 1203.5369 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9653 0.9052 0.9053 IR Inten -- 108.9694 3.4665 3.4660 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 2 1 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 -0.01 -0.01 3 1 0.02 0.00 0.00 -0.02 0.00 0.01 -0.01 0.00 -0.01 4 7 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 5 5 0.11 0.00 0.00 0.00 -0.05 0.05 0.00 -0.05 -0.05 6 1 -0.55 0.17 -0.02 0.21 -0.16 -0.48 0.19 -0.02 0.57 7 1 -0.55 -0.11 -0.14 0.05 0.60 -0.42 -0.28 0.04 -0.19 8 1 -0.55 -0.07 0.16 -0.27 0.17 0.21 0.09 0.67 0.24 10 11 12 A A A Frequencies -- 1328.9447 1676.0425 1676.1275 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2270 1.7470 1.7472 IR Inten -- 113.5938 27.5637 27.5634 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 0.13 0.17 0.11 0.59 -0.38 -0.27 0.14 -0.28 2 1 0.53 0.08 -0.20 -0.28 0.04 0.18 0.04 0.69 0.27 3 1 0.53 -0.21 0.03 0.18 -0.16 -0.57 0.22 -0.06 0.48 4 7 -0.11 0.00 0.00 0.00 -0.03 0.05 0.00 -0.05 -0.03 5 5 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 6 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.01 7 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 -0.01 8 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.01 13 14 15 A A A Frequencies -- 2472.0963 2532.1549 2532.2604 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6792 4.2221 4.2224 IR Inten -- 67.2059 231.2411 231.2326 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 1 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 3 1 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 5 0.04 0.00 0.00 0.00 0.09 -0.04 0.00 0.04 0.09 6 1 -0.15 -0.55 0.07 -0.20 -0.74 0.09 -0.07 -0.24 0.04 7 1 -0.15 0.34 0.44 0.04 -0.08 -0.14 0.21 -0.46 -0.61 8 1 -0.15 0.22 -0.51 0.16 -0.22 0.54 -0.14 0.21 -0.48 16 17 18 A A A Frequencies -- 3463.7754 3580.7591 3580.8490 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2597 8.2501 8.2506 IR Inten -- 2.5086 27.9401 27.9547 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 -0.33 -0.44 -0.12 0.20 0.24 -0.26 0.41 0.56 2 1 0.18 -0.21 0.50 0.28 -0.29 0.70 0.03 -0.04 0.06 3 1 0.18 0.54 -0.07 -0.16 -0.44 0.04 0.23 0.62 -0.09 4 7 -0.04 0.00 0.00 0.00 0.04 -0.07 0.00 -0.07 -0.04 5 5 0.00 0.00 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.01 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 7 and mass 14.00307 Atom 5 has atomic number 5 and mass 11.00931 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55624 103.08706 103.08776 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52716 0.84020 0.84019 Rotational constants (GHZ): 73.49421 17.50696 17.50684 Zero-point vibrational energy 183976.2 (Joules/Mol) 43.97137 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 379.42 910.72 918.74 918.79 1538.30 (Kelvin) 1538.33 1721.00 1731.57 1731.62 1912.05 2411.45 2411.57 3556.79 3643.20 3643.35 4983.59 5151.91 5152.04 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= 0.046573 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= -83.178116 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.383 12.013 59.538 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.195 Vibrational 44.606 6.051 3.110 Vibration 1 0.670 1.739 1.637 Q Log10(Q) Ln(Q) Total Bot 0.378567D-21 -21.421858 -49.325650 Total V=0 0.644675D+11 10.809341 24.889427 Vib (Bot) 0.962201D-32 -32.016734 -73.721254 Vib (Bot) 1 0.735186D+00 -0.133603 -0.307632 Vib (V=0) 0.163857D+01 0.214464 0.493822 Vib (V=0) 1 0.138910D+01 0.142733 0.328656 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578273D+04 3.762133 8.662631 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000006475 0.000019560 0.000000819 2 1 0.000013345 0.000000357 -0.000021901 3 1 0.000008117 -0.000023692 0.000004205 4 7 -0.000027998 0.000004056 0.000017029 5 5 -0.000003371 -0.000008077 -0.000001997 6 1 0.000000020 -0.000003567 0.000000744 7 1 0.000002540 0.000013049 0.000008109 8 1 0.000000873 -0.000001687 -0.000007007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027998 RMS 0.000011560 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 0.01756 0.01756 0.04251 0.05833 Eigenvalues --- 0.05833 0.08908 0.08908 0.12355 0.14022 Eigenvalues --- 0.14023 0.19818 0.30465 0.50871 0.50875 Eigenvalues --- 0.61211 0.94764 0.94773 Angle between quadratic step and forces= 52.15 degrees. Linear search not attempted -- first point. TrRot= -0.000005 0.000000 0.000007 0.000000 0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.07208 0.00001 0.00000 0.00003 0.00003 -2.07206 Y1 -1.55524 0.00002 0.00000 0.00009 0.00009 -1.55515 Z1 -0.89932 0.00000 0.00000 -0.00008 -0.00007 -0.89939 X2 -2.07208 0.00001 0.00000 0.00005 0.00005 -2.07204 Y2 -0.00132 0.00000 0.00000 -0.00004 -0.00004 -0.00136 Z2 1.79656 -0.00002 0.00000 -0.00001 0.00000 1.79656 X3 -2.07208 0.00001 0.00000 0.00004 0.00003 -2.07206 Y3 1.55657 -0.00002 0.00000 -0.00006 -0.00006 1.55651 Z3 -0.89705 0.00000 0.00000 0.00001 0.00002 -0.89704 X4 -1.38158 -0.00003 0.00000 -0.00002 -0.00003 -1.38160 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 0.00000 0.00002 0.00000 0.00003 0.00004 0.00004 X5 1.76992 0.00000 0.00000 0.00000 -0.00001 1.76991 Y5 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 Z5 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 X6 2.34609 0.00000 0.00000 -0.00001 -0.00001 2.34608 Y6 -1.91675 0.00000 0.00000 -0.00001 -0.00001 -1.91676 Z6 1.10473 0.00000 0.00000 0.00002 0.00003 1.10476 X7 2.34609 0.00000 0.00000 -0.00001 -0.00001 2.34608 Y7 1.91505 0.00001 0.00000 0.00008 0.00008 1.91512 Z7 1.10757 0.00001 0.00000 0.00001 0.00001 1.10758 X8 2.34609 0.00000 0.00000 -0.00004 -0.00005 2.34605 Y8 0.00170 0.00000 0.00000 -0.00007 -0.00007 0.00163 Z8 -2.21230 -0.00001 0.00000 -0.00004 -0.00003 -2.21233 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000094 0.001800 YES RMS Displacement 0.000041 0.001200 YES Predicted change in Energy=-3.510281D-09 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 14 15:55:57 2014.