Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2612. 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 17-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\js2016\Desktop\3rdyearlab\JS2016_NH3BH3_FREQ_631G_DP.c hk Default route: MaxDisk=10GB ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 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=2,38=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_FREQ_631G_DP ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.24176 -1.17092 -0.01264 H -1.24175 0.57451 1.02036 H -1.24175 0.59641 -1.00772 H 1.09679 0.95071 0.01026 H 1.0968 -0.48423 0.8182 H 1.0968 -0.46646 -0.82846 B -0.9368 0. 0. N 0.73127 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 -1.241757 -1.170915 -0.012639 2 1 0 -1.241748 0.574514 1.020362 3 1 0 -1.241750 0.596406 -1.007721 4 1 0 1.096789 0.950708 0.010259 5 1 0 1.096802 -0.484234 0.818202 6 1 0 1.096800 -0.466464 -0.828462 7 5 0 -0.936799 -0.000001 0.000000 8 7 0 0.731265 -0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028204 0.000000 3 H 2.028204 2.028201 0.000000 4 H 3.157627 2.574992 2.574991 0.000000 5 H 2.575012 2.575001 3.157626 1.646764 0.000000 6 H 2.575008 3.157624 2.575003 1.646763 1.646760 7 B 1.210041 1.210041 1.210041 2.244868 2.244876 8 N 2.294344 2.294338 2.294339 1.018607 1.018604 6 7 8 6 H 0.000000 7 B 2.244875 0.000000 8 N 1.018603 1.668064 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 -0.014125 1.141473 1.268858 2 1 0 -1.005935 -0.627213 1.227942 3 1 0 1.022104 -0.601549 1.227431 4 1 0 0.011423 -0.924728 -1.118770 5 1 0 -0.829929 0.490485 -1.085152 6 1 0 0.816699 0.511328 -1.085566 7 5 0 0.000515 -0.021948 0.936541 8 7 0 -0.000402 0.017135 -0.731064 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4685993 17.4993007 17.4992907 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 40.4349837863 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= 8.41D-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=2589627. 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) = -83.2246888847 A.U. after 11 cycles NFock= 11 Conv=0.38D-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=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 1.15D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.05D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 3.38D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.33D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.10D-07. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 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 -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24956 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78871 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44148 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27028 2.27028 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44309 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90641 2.90642 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21877 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766712 -0.020038 -0.020038 0.003400 -0.001439 -0.001439 2 H -0.020038 0.766715 -0.020038 -0.001439 -0.001439 0.003400 3 H -0.020038 -0.020038 0.766714 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418971 -0.021357 -0.021357 5 H -0.001439 -0.001439 0.003400 -0.021357 0.418971 -0.021358 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021358 0.418971 7 B 0.417343 0.417343 0.417343 -0.017535 -0.017535 -0.017535 8 N -0.027546 -0.027546 -0.027546 0.338484 0.338484 0.338484 7 8 1 H 0.417343 -0.027546 2 H 0.417343 -0.027546 3 H 0.417343 -0.027546 4 H -0.017535 0.338484 5 H -0.017535 0.338484 6 H -0.017535 0.338484 7 B 3.582090 0.182849 8 N 0.182849 6.475919 Mulliken charges: 1 1 H -0.116957 2 H -0.116958 3 H -0.116958 4 H 0.302273 5 H 0.302273 6 H 0.302273 7 B 0.035637 8 N -0.591583 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315235 8 N 0.315235 APT charges: 1 1 H -0.235384 2 H -0.235388 3 H -0.235386 4 H 0.180592 5 H 0.180590 6 H 0.180590 7 B 0.527715 8 N -0.363329 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178443 8 N 0.178443 Electronic spatial extent (au): = 117.9534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0031 Y= 0.1304 Z= -5.5636 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5754 ZZ= -16.1079 XY= 0.0000 XZ= -0.0003 YZ= 0.0125 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1774 ZZ= -0.3551 XY= 0.0000 XZ= -0.0003 YZ= 0.0125 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0737 YYY= -1.0195 ZZZ= -18.3918 XYY= 0.0559 XXY= 1.7802 XXZ= -8.0692 XZZ= -0.0012 YZZ= 0.0502 YYZ= -8.1405 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2962 YYYY= -34.4095 ZZZZ= -106.6830 XXXY= -0.0015 XXXZ= 0.0098 YYYX= 0.0030 YYYZ= 1.6313 ZZZX= -0.0198 ZZZY= 0.8480 XXYY= -11.4021 XXZZ= -23.5534 YYZZ= -23.4866 XXYZ= -0.4997 YYXZ= -0.0364 ZZXY= -0.0004 N-N= 4.043498378629D+01 E-N=-2.729565365052D+02 KE= 8.236638621756D+01 Exact polarizability: 24.110 0.000 24.109 -0.001 0.027 22.954 Approx polarizability: 31.244 0.000 31.241 -0.003 0.115 26.345 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 --- 0.0006 0.0011 0.0014 16.1410 17.3337 37.1849 Low frequencies --- 265.8435 632.2034 639.2642 Diagonal vibrational polarizability: 2.5467163 2.5482990 5.0247927 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 -- 265.8434 632.2034 639.2642 Red. masses -- 1.0078 5.0015 1.0452 Frc consts -- 0.0420 1.1778 0.2517 IR Inten -- 0.0000 14.0357 3.5514 Atom AN X Y Z X Y Z X Y Z 1 1 -0.36 0.00 0.00 0.00 0.03 0.29 -0.01 -0.12 0.45 2 1 0.19 -0.31 -0.01 -0.03 -0.02 0.29 0.01 -0.13 -0.27 3 1 0.18 0.32 0.01 0.03 -0.02 0.29 -0.03 -0.14 -0.20 4 1 -0.45 -0.01 0.00 0.00 0.01 -0.36 -0.02 -0.19 0.58 5 1 0.22 0.39 0.01 0.00 0.01 -0.36 -0.03 -0.20 -0.25 6 1 0.23 -0.39 -0.01 0.00 0.01 -0.36 0.00 -0.19 -0.34 7 5 0.00 0.00 0.00 0.00 -0.01 0.48 0.00 0.03 0.00 8 7 0.00 0.00 0.00 0.00 0.01 -0.36 0.00 0.05 0.00 4 5 6 A A A Frequencies -- 639.3665 1069.3126 1069.3582 Red. masses -- 1.0452 1.3345 1.3345 Frc consts -- 0.2517 0.8990 0.8991 IR Inten -- 3.5482 40.5021 40.5048 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.01 -0.04 -0.01 -0.05 0.63 -0.17 0.00 -0.03 2 1 -0.12 0.04 -0.38 0.05 -0.12 -0.34 -0.07 0.07 -0.53 3 1 -0.12 -0.02 0.41 -0.06 -0.13 -0.29 -0.07 -0.06 0.56 4 1 -0.21 0.01 -0.05 0.00 0.08 -0.45 0.13 0.00 0.02 5 1 -0.18 -0.01 0.53 0.03 0.11 0.21 0.08 0.03 -0.40 6 1 -0.19 0.04 -0.48 -0.02 0.11 0.24 0.09 -0.04 0.38 7 5 0.03 0.00 0.00 0.00 0.14 0.00 0.14 0.00 0.00 8 7 0.05 0.00 0.00 0.00 -0.11 0.00 -0.11 0.00 0.00 7 8 9 A A A Frequencies -- 1196.4396 1203.7682 1203.7779 Red. masses -- 1.1451 1.0609 1.0609 Frc consts -- 0.9658 0.9058 0.9058 IR Inten -- 109.0478 3.4994 3.4987 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.19 0.54 -0.42 -0.12 0.23 0.62 -0.07 0.16 2 1 0.15 0.08 0.55 -0.37 0.65 0.04 -0.14 -0.01 -0.28 3 1 -0.15 0.07 0.55 0.26 0.23 -0.25 0.28 0.62 0.14 4 1 0.00 0.00 -0.02 0.01 0.00 -0.02 -0.01 0.00 -0.01 5 1 0.00 0.00 -0.02 0.00 -0.01 0.02 -0.01 -0.01 -0.01 6 1 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 0.02 7 5 0.00 0.00 -0.11 0.04 -0.06 0.00 -0.06 -0.04 0.00 8 7 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 10 11 12 A A A Frequencies -- 1329.3013 1676.2187 1676.2285 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2276 1.7474 1.7474 IR Inten -- 113.5317 27.5526 27.5521 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.01 2 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 3 1 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.01 4 1 0.00 -0.22 0.53 0.60 -0.09 0.17 -0.45 -0.13 0.22 5 1 -0.18 0.09 0.54 0.29 0.63 0.13 0.26 0.19 -0.26 6 1 0.18 0.10 0.54 -0.18 0.01 -0.28 -0.36 0.65 0.05 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 -0.05 -0.04 0.00 0.04 -0.05 0.00 13 14 15 A A A Frequencies -- 2470.3504 2530.2845 2530.2970 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6740 4.2158 4.2159 IR Inten -- 67.2090 231.3339 231.3251 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.55 0.16 -0.02 0.02 0.01 -0.01 0.78 0.23 2 1 -0.48 -0.29 0.14 0.59 0.36 -0.18 0.32 0.18 -0.10 3 1 0.49 -0.28 0.14 0.58 -0.34 0.17 -0.37 0.19 -0.11 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 5 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 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 A A A Frequencies -- 3462.6391 3579.5596 3579.6121 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2550 8.2446 8.2448 IR Inten -- 2.5089 27.9216 27.9226 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 1 -0.01 0.54 0.19 -0.01 0.76 0.30 -0.02 0.00 0.00 5 1 0.48 -0.27 0.17 -0.34 0.18 -0.14 0.57 -0.34 0.24 6 1 -0.47 -0.28 0.17 0.33 0.19 -0.14 0.56 0.35 -0.24 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 -- 24.56480 103.13219 103.13225 X 0.00055 0.00000 1.00000 Y -0.02343 0.99973 0.00001 Z 0.99973 0.02343 -0.00055 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52593 0.83983 0.83983 Rotational constants (GHZ): 73.46860 17.49930 17.49929 Zero-point vibrational energy 183948.7 (Joules/Mol) 43.96480 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.49 909.60 919.76 919.90 1538.50 (Kelvin) 1538.57 1721.41 1731.95 1731.97 1912.57 2411.70 2411.72 3554.28 3640.51 3640.53 4981.96 5150.18 5150.26 Zero-point correction= 0.070062 (Hartree/Particle) Thermal correction to Energy= 0.073903 Thermal correction to Enthalpy= 0.074847 Thermal correction to Gibbs Free Energy= 0.046565 Sum of electronic and zero-point Energies= -83.154627 Sum of electronic and thermal Energies= -83.150786 Sum of electronic and thermal Enthalpies= -83.149842 Sum of electronic and thermal Free Energies= -83.178123 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.375 12.007 59.524 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.597 6.045 3.094 Vibration 1 0.672 1.736 1.623 Q Log10(Q) Ln(Q) Total Bot 0.381431D-21 -21.418584 -49.318113 Total V=0 0.642391D+11 10.807799 24.885878 Vib (Bot) 0.968891D-32 -32.013725 -73.714326 Vib (Bot) 1 0.728506D+00 -0.137567 -0.316760 Vib (V=0) 0.163177D+01 0.212659 0.489665 Vib (V=0) 1 0.138358D+01 0.141005 0.324677 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578625D+04 3.762397 8.663240 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000040547 0.000115420 0.000001182 2 1 0.000039961 -0.000056730 -0.000100273 3 1 0.000039917 -0.000058721 0.000098600 4 1 -0.000052547 -0.000100464 -0.000001041 5 1 -0.000052033 0.000049874 -0.000084123 6 1 -0.000051959 0.000047860 0.000085028 7 5 -0.000021254 -0.000000070 0.000000648 8 7 0.000057368 0.000002830 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115420 RMS 0.000059756 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 --- 0.00270 0.01759 0.01760 0.04247 0.05834 Eigenvalues --- 0.05835 0.08908 0.08908 0.12356 0.14023 Eigenvalues --- 0.14023 0.19804 0.30421 0.50806 0.50807 Eigenvalues --- 0.61172 0.94705 0.94708 Angle between quadratic step and forces= 45.56 degrees. Linear search not attempted -- first point. TrRot= 0.000007 0.000002 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 -2.34658 0.00004 0.00000 0.00053 0.00054 -2.34604 Y1 -2.21271 0.00012 0.00000 0.00050 0.00050 -2.21221 Z1 -0.02388 0.00000 0.00000 0.00000 0.00000 -0.02388 X2 -2.34656 0.00004 0.00000 0.00050 0.00051 -2.34605 Y2 1.08567 -0.00006 0.00000 -0.00025 -0.00025 1.08542 Z2 1.92820 -0.00010 0.00000 -0.00043 -0.00043 1.92777 X3 -2.34657 0.00004 0.00000 0.00051 0.00051 -2.34605 Y3 1.12704 -0.00006 0.00000 -0.00026 -0.00026 1.12679 Z3 -1.90432 0.00010 0.00000 0.00043 0.00043 -1.90389 X4 2.07263 -0.00005 0.00000 -0.00056 -0.00055 2.07208 Y4 1.79658 -0.00010 0.00000 -0.00016 -0.00016 1.79642 Z4 0.01939 0.00000 0.00000 0.00000 0.00000 0.01938 X5 2.07266 -0.00005 0.00000 -0.00059 -0.00058 2.07207 Y5 -0.91507 0.00005 0.00000 0.00008 0.00008 -0.91499 Z5 1.54618 -0.00008 0.00000 -0.00013 -0.00013 1.54605 X6 2.07265 -0.00005 0.00000 -0.00059 -0.00058 2.07207 Y6 -0.88149 0.00005 0.00000 0.00007 0.00007 -0.88142 Z6 -1.56557 0.00009 0.00000 0.00013 0.00013 -1.56543 X7 -1.77029 -0.00002 0.00000 0.00041 0.00042 -1.76988 Y7 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 1.38189 0.00006 0.00000 -0.00027 -0.00026 1.38163 Y8 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.000582 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-1.734507D-07 Optimization completed. -- Stationary point found. 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70321,-0.03644322,0.02871471,-0.06744253,-0.15619612,-0.02835977,0.069 14372,-0.15324936,-0.00025140,0.00001343,0.00072822,-0.02002090,-0.000 54370,0.00164648,0.02027228,0.00053031,0.00166965,0.00000059,0.0000019 5,0.39519083,-0.01414524,-0.00155995,-0.00001686,-0.01414368,0.0007648 2,0.00135876,-0.01414336,0.00079392,-0.00134179,-0.08610047,-0.1117528 2,-0.00120532,-0.08611803,0.05692833,-0.09618614,-0.08611703,0.0548391 8,0.09739230,-0.05648857,0.00000370,0.00000023,0.35725637,-0.02547701, 0.00036924,-0.00000055,0.01249926,0.00041038,-0.00002303,0.01297552,0. 00040942,0.00002370,-0.14013808,-0.37702178,-0.00337668,0.07138689,-0. 14515875,0.13725152,0.06876755,-0.13930688,-0.13387136,0.00000306,-0.0 5334341,0.00000003,-0.00001718,0.71364179,-0.00027506,-0.00000061,0.00 042344,0.02219993,-0.00002302,0.00038262,-0.02192475,0.00002360,0.0003 8368,-0.00151169,-0.00337675,-0.06396995,-0.12061651,0.13725203,-0.295 84192,0.12212900,-0.13387170,-0.30169625,0.00000027,0.00000009,-0.0533 4648,-0.00000118,-0.00000364,0.71366487||-0.00004055,-0.00011542,-0.00 000118,-0.00003996,0.00005673,0.00010027,-0.00003992,0.00005872,-0.000 09860,0.00005255,0.00010046,0.00000104,0.00005203,-0.00004987,0.000084 12,0.00005196,-0.00004786,-0.00008503,0.00002125,0.00000007,-0.0000006 5,-0.00005737,-0.00000283,0.00000002|||@ ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905 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 Thu May 17 12:52:41 2018.