Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5196. 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 11-Nov-2014 ****************************************** %chk=H:\3rd year lab\NH3BH3\mhl12_nh3bh3_631-dp_reopt-tight_freq_c3v.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 frequency ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 0.95068 -1.09649 H 0.82331 -0.47534 -1.09649 H -0.82331 -0.47534 -1.09649 H 0. -1.17072 1.24148 H 1.01387 0.58536 1.24148 H -1.01387 0.58536 1.24148 N 0. 0. -0.73113 B 0. 0. 0.93659 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 0.950677 -1.096494 2 1 0 0.823311 -0.475339 -1.096494 3 1 0 -0.823311 -0.475339 -1.096494 4 1 0 0.000000 -1.170717 1.241481 5 1 0 1.013870 0.585358 1.241481 6 1 0 -1.013870 0.585358 1.241481 7 7 0 0.000000 0.000000 -0.731130 8 5 0 0.000000 0.000000 0.936590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646622 0.000000 3 H 1.646622 1.646622 0.000000 4 H 3.156967 2.574396 2.574396 0.000000 5 H 2.574396 2.574396 3.156967 2.027741 0.000000 6 H 2.574396 3.156967 2.574396 2.027741 2.027741 7 N 1.018469 1.018469 1.018469 2.293855 2.293855 8 B 2.244374 2.244374 2.244374 1.209767 1.209767 6 7 8 6 H 0.000000 7 N 2.293855 0.000000 8 B 1.209767 1.667719 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 0.950677 1.096494 2 1 0 -0.823311 -0.475339 1.096494 3 1 0 0.823311 -0.475339 1.096494 4 1 0 0.000000 -1.170717 -1.241481 5 1 0 -1.013870 0.585358 -1.241481 6 1 0 1.013870 0.585358 -1.241481 7 7 0 0.000000 0.000000 0.731130 8 5 0 0.000000 0.000000 -0.936589 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4937801 17.5067538 17.5067538 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 40.4426879665 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) = -83.2246890877 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= 2.47D-15 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-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 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10585 0.10585 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 1.76104 1.76104 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27050 2.27050 2.29456 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72450 2.90679 2.90679 3.04080 3.16379 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 0.418939 -0.021357 -0.021357 0.003405 -0.001442 -0.001442 2 H -0.021357 0.418939 -0.021357 -0.001442 -0.001442 0.003405 3 H -0.021357 -0.021357 0.418939 -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 N 0.338533 0.338533 0.338533 -0.027570 -0.027570 -0.027570 8 B -0.017553 -0.017553 -0.017553 0.417381 0.417381 0.417381 7 8 1 H 0.338533 -0.017553 2 H 0.338533 -0.017553 3 H 0.338533 -0.017553 4 H -0.027570 0.417381 5 H -0.027570 0.417381 6 H -0.027570 0.417381 7 N 6.475573 0.182972 8 B 0.182972 3.582086 Mulliken charges: 1 1 H 0.302274 2 H 0.302274 3 H 0.302274 4 H -0.116949 5 H -0.116949 6 H -0.116949 7 N -0.591432 8 B 0.035458 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315389 8 B -0.315389 APT charges: 1 1 H 0.180656 2 H 0.180656 3 H 0.180656 4 H -0.235327 5 H -0.235329 6 H -0.235329 7 N -0.363356 8 B 0.527375 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178612 8 B -0.178609 Electronic spatial extent (au): = 117.9166 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= -15.5735 YY= -15.5735 ZZ= -16.1086 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1784 YY= 0.1784 ZZ= -0.3567 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5915 ZZZ= 18.3851 XYY= 0.0000 XXY= -1.5915 XXZ= 8.1062 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1062 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2846 YYYY= -34.2846 ZZZZ= -106.6768 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7837 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4282 XXZZ= -23.5140 YYZZ= -23.5140 XXYZ= -0.7837 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.044268796652D+01 E-N=-2.729731184654D+02 KE= 8.236809309426D+01 Symmetry A' KE= 7.822526679591D+01 Symmetry A" KE= 4.142826298347D+00 Exact polarizability: 24.102 0.000 24.101 0.000 0.000 22.944 Approx polarizability: 31.232 0.000 31.232 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 --- -5.8792 -0.3571 -0.0537 -0.0014 1.0077 1.1094 Low frequencies --- 263.2802 632.9504 638.4510 Diagonal vibrational polarizability: 2.5456364 2.5456398 5.0241900 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 -- 263.2802 632.9504 638.4510 Red. masses -- 1.0078 5.0023 1.0452 Frc consts -- 0.0412 1.1808 0.2510 IR Inten -- 0.0000 14.0130 3.5477 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 7 0.00 0.00 0.00 0.00 0.00 0.36 0.05 0.00 0.00 8 5 0.00 0.00 0.00 0.00 0.00 -0.48 0.03 0.00 0.00 4 5 6 E E E Frequencies -- 638.4513 1069.1605 1069.1606 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2510 0.8989 0.8989 IR Inten -- 3.5484 40.5056 40.5048 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 7 0.00 0.05 0.00 0.11 0.00 0.00 0.00 -0.11 0.00 8 5 0.00 0.03 0.00 -0.14 0.00 0.00 0.00 0.14 0.00 7 8 9 A1 E E Frequencies -- 1196.1827 1203.5364 1203.5365 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9653 0.9053 0.9053 IR Inten -- 108.9635 3.4688 3.4691 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 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 8 5 0.00 0.00 -0.11 -0.07 0.00 0.00 0.00 -0.07 0.00 10 11 12 A1 E E Frequencies -- 1328.7853 1676.0254 1676.0254 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2267 1.7470 1.7470 IR Inten -- 113.6347 27.5656 27.5652 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 7 0.00 0.00 -0.11 -0.06 0.00 0.00 0.00 -0.06 0.00 8 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 13 14 15 A1 E E Frequencies -- 2471.9678 2532.0773 2532.0776 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6788 4.2218 4.2218 IR Inten -- 67.2009 231.2455 231.2397 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 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 -0.10 0.00 0.00 0.00 -0.10 0.00 16 17 18 A1 E E Frequencies -- 3464.1240 3581.1723 3581.1723 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2612 8.2521 8.2521 IR Inten -- 2.5118 27.9574 27.9579 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 7 0.00 0.00 -0.04 0.00 -0.08 0.00 -0.08 0.00 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 -- 24.55638 103.08828 103.08828 X 0.00000 0.92894 -0.37024 Y 0.00000 0.37024 0.92894 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52714 0.84019 0.84019 Rotational constants (GHZ): 73.49378 17.50675 17.50675 Zero-point vibrational energy 183974.5 (Joules/Mol) 43.97096 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.80 910.67 918.59 918.59 1538.28 (Kelvin) 1538.28 1721.04 1731.62 1731.62 1911.82 2411.42 2411.42 3556.61 3643.09 3643.09 4984.10 5152.50 5152.50 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 0.126387D-21 -21.898298 -50.422694 Total V=0 0.215082D+11 10.332604 23.791700 Vib (Bot) 0.963701D-32 -32.016058 -73.719697 Vib (Bot) 1 0.736542D+00 -0.132803 -0.305790 Vib (V=0) 0.164000D+01 0.214844 0.494697 Vib (V=0) 1 0.139022D+01 0.143084 0.329463 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192760D+04 3.285017 7.564030 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000000474 -0.000000449 2 1 0.000000411 -0.000000237 -0.000000449 3 1 -0.000000411 -0.000000237 -0.000000449 4 1 0.000000000 -0.000001527 0.000000264 5 1 0.000001323 0.000000764 0.000000264 6 1 -0.000001323 0.000000764 0.000000264 7 7 0.000000000 0.000000000 0.000003852 8 5 0.000000000 0.000000000 -0.000003297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003852 RMS 0.000001194 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 0.30461 0.50869 0.50869 Eigenvalues --- 0.61218 0.94787 0.94787 Angle between quadratic step and forces= 42.56 degrees. ClnCor: largest displacement from symmetrization is 4.35D-11 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.48D-16 for atom 3. TrRot= 0.000000 0.000000 0.000001 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 1.79652 0.00000 0.00000 0.00000 0.00000 1.79652 Z1 -2.07207 0.00000 0.00000 0.00000 0.00001 -2.07207 X2 1.55583 0.00000 0.00000 0.00000 0.00000 1.55583 Y2 -0.89826 0.00000 0.00000 0.00000 0.00000 -0.89826 Z2 -2.07207 0.00000 0.00000 0.00000 0.00001 -2.07207 X3 -1.55583 0.00000 0.00000 0.00000 0.00000 -1.55583 Y3 -0.89826 0.00000 0.00000 0.00000 0.00000 -0.89826 Z3 -2.07207 0.00000 0.00000 0.00000 0.00001 -2.07207 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -2.21233 0.00000 0.00000 -0.00001 -0.00001 -2.21234 Z4 2.34606 0.00000 0.00000 -0.00001 -0.00001 2.34605 X5 1.91594 0.00000 0.00000 0.00001 0.00001 1.91594 Y5 1.10617 0.00000 0.00000 0.00000 0.00000 1.10617 Z5 2.34606 0.00000 0.00000 -0.00001 -0.00001 2.34605 X6 -1.91594 0.00000 0.00000 -0.00001 -0.00001 -1.91594 Y6 1.10617 0.00000 0.00000 0.00000 0.00000 1.10617 Z6 2.34606 0.00000 0.00000 -0.00001 -0.00001 2.34605 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 -1.38163 0.00000 0.00000 0.00001 0.00001 -1.38162 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 1.76990 0.00000 0.00000 -0.00001 -0.00001 1.76989 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000013 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-5.206378D-11 Optimization completed. -- Stationary point found. 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AS LONG AS IT ULTIMATELY PULLS INTO THE STATION. Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 11 12:55:57 2014.