Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1588. 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 16-Oct-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hc1312\Desktop\New_3rdyearlab\HC_NH3BH3_631G_OPT_SYMME RTY_freq2.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity int=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 freq2 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 0.95067 1.09652 H -0.8233 -0.47534 1.09652 H 0.8233 -0.47534 1.09652 H 0. -1.17072 -1.24148 H -1.01387 0.58536 -1.24148 H 1.01387 0.58536 -1.24148 B 0. 0. -0.93661 N 0. 0. 0.73113 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 0.950670 1.096520 2 1 0 -0.823304 -0.475335 1.096520 3 1 0 0.823304 -0.475335 1.096520 4 1 0 0.000000 -1.170720 -1.241476 5 1 0 -1.013873 0.585360 -1.241476 6 1 0 1.013873 0.585360 -1.241476 7 5 0 0.000000 0.000000 -0.936608 8 7 0 0.000000 0.000000 0.731130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646609 0.000000 3 H 1.646609 1.646608 0.000000 4 H 3.156980 2.574415 2.574415 0.000000 5 H 2.574415 2.574416 3.156979 2.027746 0.000000 6 H 2.574415 3.156979 2.574416 2.027746 2.027746 7 B 2.244411 2.244411 2.244411 1.209764 1.209764 8 N 1.018471 1.018471 1.018471 2.293853 2.293852 6 7 8 6 H 0.000000 7 B 1.209764 0.000000 8 N 2.293852 1.667738 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.950670 1.096520 2 1 0 -0.823304 -0.475335 1.096520 3 1 0 0.823304 -0.475335 1.096520 4 1 0 0.000000 -1.170720 -1.241476 5 1 0 -1.013873 0.585360 -1.241476 6 1 0 1.013873 0.585360 -1.241476 7 5 0 0.000000 0.000000 -0.936608 8 7 0 0.000000 0.000000 0.731130 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4939898 17.5064437 17.5064437 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 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 40.4424921305 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= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 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 (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2594021. 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) = -83.2246890872 A.U. after 12 cycles NFock= 12 Conv=0.34D-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 symmetry-blocked form, NReq=2563751. 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= 6.99D-06 7.31D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.68D-09 3.39D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.73D-12 6.89D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.40D-15 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 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 (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54790 -0.54790 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10585 0.10585 0.18576 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24968 0.45498 0.45498 0.47858 Alpha virt. eigenvalues -- 0.65291 0.65291 0.66860 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99966 Alpha virt. eigenvalues -- 1.18495 1.18495 1.44165 1.54915 1.54915 Alpha virt. eigenvalues -- 1.66102 1.76103 1.76103 2.00520 2.08659 Alpha virt. eigenvalues -- 2.18109 2.18109 2.27050 2.27050 2.29456 Alpha virt. eigenvalues -- 2.44336 2.44336 2.44819 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72454 2.90678 2.90678 3.04081 3.16378 Alpha virt. eigenvalues -- 3.21913 3.21913 3.40202 3.40202 3.63698 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418945 -0.021358 -0.021358 0.003405 -0.001442 -0.001442 2 H -0.021358 0.418945 -0.021358 -0.001442 -0.001442 0.003405 3 H -0.021358 -0.021358 0.418945 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.766686 -0.020035 -0.020035 5 H -0.001442 -0.001442 0.003405 -0.020035 0.766686 -0.020035 6 H -0.001442 0.003405 -0.001442 -0.020035 -0.020035 0.766686 7 B -0.017552 -0.017552 -0.017552 0.417381 0.417381 0.417381 8 N 0.338531 0.338531 0.338531 -0.027570 -0.027570 -0.027570 7 8 1 H -0.017552 0.338531 2 H -0.017552 0.338531 3 H -0.017552 0.338531 4 H 0.417381 -0.027570 5 H 0.417381 -0.027570 6 H 0.417381 -0.027570 7 B 3.582072 0.182963 8 N 0.182963 6.475593 Mulliken charges: 1 1 H 0.302270 2 H 0.302270 3 H 0.302270 4 H -0.116949 5 H -0.116949 6 H -0.116949 7 B 0.035476 8 N -0.591438 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315372 8 N 0.315372 APT charges: 1 1 H 0.180647 2 H 0.180647 3 H 0.180647 4 H -0.235326 5 H -0.235328 6 H -0.235328 7 B 0.527387 8 N -0.363341 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178595 8 N 0.178599 Electronic spatial extent (au): = 117.9175 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5646 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5736 YY= -15.5736 ZZ= -16.1083 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1782 YY= 0.1782 ZZ= -0.3565 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5915 ZZZ= 18.3854 XYY= 0.0000 XXY= -1.5915 XXZ= 8.1061 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1061 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2846 YYYY= -34.2846 ZZZZ= -106.6774 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7837 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4282 XXZZ= -23.5142 YYZZ= -23.5142 XXYZ= -0.7837 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.044249213046D+01 E-N=-2.729727369198D+02 KE= 8.236808276234D+01 Symmetry A' KE= 7.822525846927D+01 Symmetry A" KE= 4.142824293077D+00 Exact polarizability: 24.102 0.000 24.102 0.000 0.000 22.944 Approx polarizability: 31.233 0.000 31.233 0.000 0.000 26.332 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 --- -6.2136 -0.1858 -0.0267 0.0008 2.0266 2.0573 Low frequencies --- 263.2686 632.9065 638.4482 Diagonal vibrational polarizability: 2.5457168 2.5457203 5.0242585 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 A2 A1 E Frequencies -- 263.2686 632.9065 638.4482 Red. masses -- 1.0078 5.0024 1.0452 Frc consts -- 0.0412 1.1806 0.2510 IR Inten -- 0.0000 14.0160 3.5490 Atom AN X Y Z X Y Z X Y Z 1 1 -0.45 0.00 0.00 0.00 0.00 -0.36 -0.21 0.00 0.00 2 1 0.22 -0.39 0.00 0.00 0.00 -0.36 -0.18 0.02 -0.51 3 1 0.22 0.39 0.00 0.00 0.00 -0.36 -0.18 -0.02 0.51 4 1 -0.36 0.00 0.00 0.00 0.03 0.29 -0.15 0.00 0.00 5 1 0.18 0.32 0.00 0.03 -0.02 0.29 -0.12 -0.02 0.40 6 1 0.18 -0.32 0.00 -0.03 -0.02 0.29 -0.12 0.02 -0.40 7 5 0.00 0.00 0.00 0.00 0.00 0.48 0.03 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 -0.36 0.05 0.00 0.00 4 5 6 E E E Frequencies -- 638.4484 1069.1518 1069.1520 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2510 0.8989 0.8989 IR Inten -- 3.5497 40.5072 40.5064 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.17 0.59 -0.13 0.00 0.00 0.00 0.07 -0.45 2 1 0.02 -0.20 -0.29 -0.08 0.03 -0.39 -0.03 0.11 0.22 3 1 -0.02 -0.20 -0.29 -0.08 -0.03 0.39 0.03 0.11 0.22 4 1 0.00 -0.11 0.46 0.17 0.00 0.00 0.00 -0.04 0.63 5 1 -0.02 -0.14 -0.23 0.07 0.06 -0.55 -0.06 -0.14 -0.31 6 1 0.02 -0.14 -0.23 0.07 -0.06 0.55 0.06 -0.14 -0.31 7 5 0.00 0.03 0.00 -0.14 0.00 0.00 0.00 0.14 0.00 8 7 0.00 0.05 0.00 0.11 0.00 0.00 0.00 -0.11 0.00 7 8 9 A1 E E Frequencies -- 1196.1744 1203.5325 1203.5326 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9653 0.9053 0.9053 IR Inten -- 108.9678 3.4694 3.4696 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.02 2 1 0.00 0.00 -0.02 0.00 0.01 0.02 0.01 -0.01 0.01 3 1 0.00 0.00 -0.02 0.00 -0.01 -0.02 -0.01 -0.01 0.01 4 1 0.00 -0.17 0.55 0.75 0.00 0.00 0.00 -0.13 0.28 5 1 -0.15 0.09 0.55 0.09 0.38 0.24 0.38 0.53 -0.14 6 1 0.15 0.09 0.55 0.09 -0.38 -0.24 -0.38 0.53 -0.14 7 5 0.00 0.00 -0.11 -0.07 0.00 0.00 0.00 -0.07 0.00 8 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 10 11 12 A1 E E Frequencies -- 1328.8304 1676.0341 1676.0342 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2268 1.7470 1.7470 IR Inten -- 113.6198 27.5639 27.5635 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.21 0.53 0.75 0.00 0.00 0.00 -0.15 0.29 2 1 0.18 0.11 0.53 0.08 -0.39 -0.25 -0.39 0.52 -0.14 3 1 -0.18 0.11 0.53 0.08 0.39 0.25 0.39 0.52 -0.14 4 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 6 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 7 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 8 7 0.00 0.00 -0.11 -0.06 0.00 0.00 0.00 -0.06 0.00 13 14 15 A1 E E Frequencies -- 2471.9821 2532.0992 2532.0995 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6789 4.2219 4.2219 IR Inten -- 67.1964 231.2413 231.2354 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 0.00 -0.01 0.01 2 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 3 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 4 1 0.00 0.56 0.15 -0.01 0.00 0.00 0.00 0.78 0.22 5 1 0.48 -0.28 0.15 0.58 -0.35 0.19 -0.35 0.18 -0.11 6 1 -0.48 -0.28 0.15 0.58 0.35 -0.19 0.35 0.18 -0.11 7 5 0.00 0.00 -0.04 -0.10 0.00 0.00 0.00 -0.10 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A1 E E Frequencies -- 3464.1062 3581.1402 3581.1402 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2611 8.2519 8.2519 IR Inten -- 2.5110 27.9507 27.9512 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.55 0.18 0.00 0.76 0.28 -0.02 0.00 0.00 2 1 -0.47 -0.27 0.18 0.34 0.18 -0.14 0.57 0.34 -0.25 3 1 0.47 -0.27 0.18 -0.34 0.18 -0.14 0.57 -0.34 0.25 4 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 -0.04 0.00 -0.08 0.00 -0.08 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 5 and mass 11.00931 Atom 8 has atomic number 7 and mass 14.00307 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55631 103.09011 103.09011 X 0.00000 0.97058 -0.24078 Y 0.00000 0.24078 0.97058 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52715 0.84018 0.84018 Rotational constants (GHZ): 73.49399 17.50644 17.50644 Zero-point vibrational energy 183974.2 (Joules/Mol) 43.97088 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.78 910.61 918.58 918.58 1538.27 (Kelvin) 1538.27 1721.03 1731.61 1731.61 1911.89 2411.44 2411.44 3556.63 3643.12 3643.12 4984.07 5152.46 5152.46 Zero-point correction= 0.070072 (Hartree/Particle) Thermal correction to Energy= 0.073917 Thermal correction to Enthalpy= 0.074861 Thermal correction to Gibbs Free Energy= 0.047608 Sum of electronic and zero-point Energies= -83.154617 Sum of electronic and thermal Energies= -83.150772 Sum of electronic and thermal Enthalpies= -83.149828 Sum of electronic and thermal Free Energies= -83.177081 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.383 12.014 57.358 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.012 Vibrational 44.606 6.053 3.113 Vibration 1 0.670 1.740 1.640 Q Log10(Q) Ln(Q) Total Bot 0.126410D-21 -21.898217 -50.422509 Total V=0 0.215093D+11 10.332626 23.791751 Vib (Bot) 0.963863D-32 -32.015984 -73.719529 Vib (Bot) 1 0.736578D+00 -0.132781 -0.305740 Vib (V=0) 0.164006D+01 0.214859 0.494731 Vib (V=0) 1 0.139025D+01 0.143093 0.329485 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192763D+04 3.285024 7.564047 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000000595 -0.000002715 2 1 -0.000000515 -0.000000298 -0.000002715 3 1 0.000000515 -0.000000298 -0.000002715 4 1 0.000000000 -0.000001993 -0.000001836 5 1 -0.000001726 0.000000996 -0.000001836 6 1 0.000001726 0.000000996 -0.000001836 7 5 0.000000000 0.000000000 0.000011221 8 7 0.000000000 0.000000000 0.000002432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011221 RMS 0.000002716 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 --- 0.00264 0.01755 0.01755 0.04251 0.05833 Eigenvalues --- 0.05833 0.08908 0.08908 0.12354 0.14021 Eigenvalues --- 0.14021 0.19816 0.30460 0.50869 0.50869 Eigenvalues --- 0.61219 0.94785 0.94785 Angle between quadratic step and forces= 42.01 degrees. ClnCor: largest displacement from symmetrization is 1.07D-10 for atom 5. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.48D-16 for atom 2. TrRot= 0.000000 0.000000 0.000008 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 0.00000 0.00000 0.00000 Y1 1.79651 0.00000 0.00000 0.00001 0.00001 1.79652 Z1 2.07212 0.00000 0.00000 -0.00005 -0.00004 2.07209 X2 -1.55582 0.00000 0.00000 -0.00001 -0.00001 -1.55583 Y2 -0.89825 0.00000 0.00000 -0.00001 -0.00001 -0.89826 Z2 2.07212 0.00000 0.00000 -0.00005 -0.00004 2.07209 X3 1.55582 0.00000 0.00000 0.00001 0.00001 1.55583 Y3 -0.89825 0.00000 0.00000 -0.00001 -0.00001 -0.89826 Z3 2.07212 0.00000 0.00000 -0.00005 -0.00004 2.07209 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -2.21234 0.00000 0.00000 0.00000 0.00000 -2.21234 Z4 -2.34605 0.00000 0.00000 0.00001 0.00001 -2.34604 X5 -1.91594 0.00000 0.00000 0.00000 0.00000 -1.91594 Y5 1.10617 0.00000 0.00000 0.00000 0.00000 1.10617 Z5 -2.34605 0.00000 0.00000 0.00001 0.00001 -2.34604 X6 1.91594 0.00000 0.00000 0.00000 0.00000 1.91594 Y6 1.10617 0.00000 0.00000 0.00000 0.00000 1.10617 Z6 -2.34605 0.00000 0.00000 0.00001 0.00001 -2.34604 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 -1.76993 0.00001 0.00000 0.00006 0.00007 -1.76987 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 1.38164 0.00000 0.00000 0.00000 0.00000 1.38164 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000065 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-4.933546D-10 Optimization completed. -- Stationary point found. 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NY Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 16 16:46:29 2014.