Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/103469/Gau-9044.inp" -scrdir="/home/scan-user-1/run/103469/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 9045. 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. 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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: ES64L-G09RevD.01 24-Apr-2013 12-Dec-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8432212.cx1b/rwf ---------------------------------------------------------------------- # 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 -0.4762 -1.0695 -1.2415 H -0.6881 0.9472 -1.2415 H 1.1643 0.1223 -1.2415 H -0.9455 -0.0993 1.0965 H 0.5587 -0.7692 1.0965 H 0.3868 0.8685 1.0965 B 0. 0. -0.9366 N 0. 0. 0.7311 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 -0.476200 -1.069500 -1.241500 2 1 0 -0.688100 0.947200 -1.241500 3 1 0 1.164300 0.122300 -1.241500 4 1 0 -0.945500 -0.099300 1.096500 5 1 0 0.558700 -0.769200 1.096500 6 1 0 0.386800 0.868500 1.096500 7 5 0 0.000000 0.000000 -0.936600 8 7 0 0.000000 0.000000 0.731100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027802 0.000000 3 H 2.027715 2.027769 0.000000 4 H 2.574446 2.574424 3.156993 0.000000 5 H 2.574382 3.157021 2.574445 1.646628 0.000000 6 H 3.157033 2.574461 2.574406 1.646712 1.646697 7 B 1.209777 1.209807 1.209759 2.244399 2.244395 8 N 2.293850 2.293866 2.293840 1.018503 1.018495 6 7 8 6 H 0.000000 7 B 2.244416 0.000000 8 N 1.018540 1.667700 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 -1.241483 1.054982 -0.507553 2 1 0 -1.241483 -0.967093 -0.659849 3 1 0 -1.241483 -0.087889 1.167402 4 1 0 1.096517 0.071355 -0.948019 5 1 0 1.096517 0.785352 0.535758 6 1 0 1.096517 -0.856707 0.412261 7 5 0 -0.936583 0.000000 0.000000 8 7 0 0.731117 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4908320 17.5068757 17.5067385 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 40.4421672926 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) = -83.2246890957 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 1.05D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.01D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 3.31D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 5.48D-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= 8.88D-16 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 -- -14.41341 -6.67453 -0.94744 -0.54789 -0.54789 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02815 0.10583 0.10583 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24968 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65294 0.66860 0.78881 0.80137 Alpha virt. eigenvalues -- 0.80139 0.88742 0.95664 0.95664 0.99966 Alpha virt. eigenvalues -- 1.18494 1.18495 1.44165 1.54916 1.54917 Alpha virt. eigenvalues -- 1.66102 1.76099 1.76105 2.00517 2.08660 Alpha virt. eigenvalues -- 2.18098 2.18104 2.27047 2.27047 2.29456 Alpha virt. eigenvalues -- 2.44334 2.44335 2.44821 2.69198 2.69202 Alpha virt. eigenvalues -- 2.72447 2.90668 2.90672 3.04076 3.16368 Alpha virt. eigenvalues -- 3.21907 3.21911 3.40194 3.40199 3.63699 Alpha virt. eigenvalues -- 4.11355 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766690 -0.020031 -0.020037 -0.001442 -0.001442 0.003405 2 H -0.020031 0.766699 -0.020034 -0.001442 0.003405 -0.001441 3 H -0.020037 -0.020034 0.766684 0.003405 -0.001442 -0.001442 4 H -0.001442 -0.001442 0.003405 0.418952 -0.021359 -0.021355 5 H -0.001442 0.003405 -0.001442 -0.021359 0.418953 -0.021356 6 H 0.003405 -0.001441 -0.001442 -0.021355 -0.021356 0.418953 7 B 0.417379 0.417374 0.417383 -0.017554 -0.017555 -0.017555 8 N -0.027571 -0.027570 -0.027570 0.338522 0.338522 0.338516 7 8 1 H 0.417379 -0.027571 2 H 0.417374 -0.027570 3 H 0.417383 -0.027570 4 H -0.017554 0.338522 5 H -0.017555 0.338522 6 H -0.017555 0.338516 7 B 3.582084 0.182976 8 N 0.182976 6.475607 Mulliken charges: 1 1 H -0.116952 2 H -0.116959 3 H -0.116947 4 H 0.302274 5 H 0.302272 6 H 0.302276 7 B 0.035468 8 N -0.591433 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315390 8 N 0.315390 APT charges: 1 1 H -0.235332 2 H -0.235339 3 H -0.235327 4 H 0.180637 5 H 0.180634 6 H 0.180641 7 B 0.527371 8 N -0.363285 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178627 8 N 0.178627 Electronic spatial extent (au): = 117.9176 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= -16.1086 YY= -15.5735 ZZ= -15.5736 XY= 0.0000 XZ= -0.0001 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3567 YY= 0.1784 ZZ= 0.1783 XY= 0.0000 XZ= -0.0001 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3854 YYY= -0.3555 ZZZ= -1.5512 XYY= 8.1064 XXY= 0.0002 XXZ= 0.0001 XZZ= 8.1062 YZZ= 0.3557 YYZ= 1.5515 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.6774 YYYY= -34.2862 ZZZZ= -34.2850 XXXY= -0.0001 XXXZ= -0.0004 YYYX= -0.1752 YYYZ= -0.0003 ZZZX= -0.7644 ZZZY= -0.0003 XXYY= -23.5142 XXZZ= -23.5141 YYZZ= -11.4285 XXYZ= -0.0003 YYXZ= 0.7640 ZZXY= 0.1750 N-N= 4.044216729259D+01 E-N=-2.729719484148D+02 KE= 8.236786096329D+01 Exact polarizability: 22.945 0.000 24.103 0.000 0.000 24.102 Approx polarizability: 26.333 0.000 31.235 0.000 0.000 31.233 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 --- -0.0012 -0.0012 -0.0007 3.8927 7.4134 15.4382 Low frequencies --- 264.0365 632.9836 638.6133 Diagonal vibrational polarizability: 5.0226064 2.5450153 2.5450867 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 -- 264.0351 632.9836 638.6133 Red. masses -- 1.0078 5.0018 1.0452 Frc consts -- 0.0414 1.1808 0.2511 IR Inten -- 0.0000 14.0067 3.5437 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.16 -0.33 0.29 -0.03 0.01 -0.02 0.06 0.14 2 1 0.00 -0.21 0.30 0.29 0.03 0.02 -0.38 0.03 0.12 3 1 0.00 0.36 0.03 0.29 0.00 -0.03 0.41 0.06 0.10 4 1 0.00 0.45 0.03 -0.36 0.00 0.00 0.52 0.08 0.16 5 1 0.00 -0.25 0.37 -0.36 0.00 0.00 -0.49 0.06 0.18 6 1 0.00 -0.19 -0.40 -0.36 0.00 0.00 -0.03 0.08 0.20 7 5 0.00 0.00 0.00 0.48 0.00 0.00 0.00 -0.01 -0.03 8 7 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 -0.02 -0.04 4 5 6 A A A Frequencies -- 638.8194 1069.2146 1069.2657 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2513 0.8990 0.8991 IR Inten -- 3.5392 40.5073 40.5165 Atom AN X Y Z X Y Z X Y Z 1 1 0.46 0.10 -0.04 -0.02 0.07 0.15 0.63 0.04 -0.01 2 1 -0.25 0.12 -0.07 -0.54 -0.02 0.09 -0.33 0.10 -0.11 3 1 -0.21 0.14 -0.04 0.55 0.08 0.04 -0.30 0.15 -0.01 4 1 -0.27 0.19 -0.06 -0.39 -0.06 -0.06 0.21 -0.11 0.02 5 1 -0.32 0.18 -0.09 0.38 -0.01 -0.09 0.23 -0.09 0.07 6 1 0.59 0.16 -0.07 0.01 -0.05 -0.12 -0.45 -0.06 0.03 7 5 0.00 -0.03 0.01 0.00 -0.06 -0.12 0.00 -0.12 0.06 8 7 0.00 -0.04 0.02 0.00 0.04 0.10 0.00 0.10 -0.04 7 8 9 A A A Frequencies -- 1196.2015 1203.5380 1203.5806 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9654 0.9053 0.9054 IR Inten -- 108.9646 3.4703 3.4691 Atom AN X Y Z X Y Z X Y Z 1 1 0.55 0.16 -0.08 0.28 0.19 0.09 -0.06 0.29 0.67 2 1 0.55 -0.14 -0.10 -0.08 -0.37 0.61 0.27 -0.23 0.11 3 1 0.55 -0.01 0.17 -0.19 -0.55 -0.13 -0.21 0.51 -0.06 4 1 -0.02 0.00 0.00 0.01 0.01 0.00 0.02 -0.01 0.00 5 1 -0.02 0.00 0.00 0.01 0.01 -0.01 -0.02 0.00 0.00 6 1 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 -0.01 7 5 -0.11 0.00 0.00 0.00 0.06 -0.04 0.00 -0.04 -0.06 8 7 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 10 11 12 A A A Frequencies -- 1328.9872 1676.0993 1676.1183 Red. masses -- 1.1792 1.0555 1.0556 Frc consts -- 1.2271 1.7471 1.7472 IR Inten -- 113.6000 27.5559 27.5689 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 2 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 3 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 4 1 0.53 -0.02 0.21 0.15 0.63 0.12 -0.25 0.39 -0.10 5 1 0.53 -0.18 -0.12 0.14 0.31 -0.58 0.25 -0.31 0.23 6 1 0.53 0.19 -0.09 -0.29 -0.14 0.05 0.00 0.32 0.68 7 5 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 8 7 -0.11 0.00 0.00 0.00 -0.05 0.03 0.00 -0.03 -0.05 13 14 15 A A A Frequencies -- 2471.9103 2531.9159 2532.0900 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6787 4.2213 4.2218 IR Inten -- 67.2078 231.2631 231.2340 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.50 -0.24 -0.14 0.44 -0.23 0.17 -0.55 0.25 2 1 -0.15 -0.46 -0.32 0.21 0.64 0.44 0.03 0.11 0.06 3 1 -0.15 -0.04 0.55 -0.08 -0.04 0.28 -0.20 -0.05 0.73 4 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 7 5 0.04 0.00 0.00 0.00 -0.09 -0.04 0.00 0.04 -0.09 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 -- 3463.6261 3580.5045 3580.7967 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2591 8.2490 8.2503 IR Inten -- 2.5079 27.9487 27.9440 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 0.00 0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 1 -0.18 -0.04 0.55 0.16 0.02 -0.43 -0.24 -0.06 0.63 5 1 -0.18 -0.45 -0.31 0.12 0.27 0.20 0.25 0.57 0.38 6 1 -0.18 0.50 -0.24 -0.28 0.69 -0.33 -0.02 0.04 -0.04 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.04 0.00 0.00 0.00 -0.07 0.04 0.00 -0.04 -0.07 ------------------- - 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 -- 24.55737 103.08757 103.08837 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) 3.52700 0.84020 0.84019 Rotational constants (GHZ): 73.49083 17.50688 17.50674 Zero-point vibrational energy 183975.5 (Joules/Mol) 43.97120 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 379.89 910.72 918.82 919.12 1538.36 (Kelvin) 1538.43 1721.06 1731.62 1731.68 1912.11 2411.53 2411.56 3556.52 3642.86 3643.11 4983.38 5151.54 5151.96 Zero-point correction= 0.070073 (Hartree/Particle) Thermal correction to Energy= 0.073916 Thermal correction to Enthalpy= 0.074860 Thermal correction to Gibbs Free Energy= 0.046573 Sum of electronic and zero-point Energies= -83.154617 Sum of electronic and thermal Energies= -83.150773 Sum of electronic and thermal Enthalpies= -83.149829 Sum of electronic and thermal Free Energies= -83.178116 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.383 12.011 59.535 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.195 Vibrational 44.605 6.050 3.107 Vibration 1 0.671 1.739 1.635 Q Log10(Q) Ln(Q) Total Bot 0.378429D-21 -21.422016 -49.326014 Total V=0 0.644254D+11 10.809057 24.888773 Vib (Bot) 0.961824D-32 -32.016904 -73.721647 Vib (Bot) 1 0.734159D+00 -0.134210 -0.309029 Vib (V=0) 0.163745D+01 0.214168 0.493141 Vib (V=0) 1 0.138825D+01 0.142468 0.328045 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578289D+04 3.762145 8.662660 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002024 0.000003724 0.000001044 2 1 0.000008417 -0.000013215 0.000003391 3 1 0.000004784 0.000002360 -0.000000226 4 1 0.000023993 0.000008407 -0.000010811 5 1 -0.000006166 0.000016931 -0.000008661 6 1 -0.000024216 -0.000050944 -0.000018749 7 5 -0.000011032 0.000006783 -0.000003669 8 7 0.000006245 0.000025954 0.000037680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050944 RMS 0.000017457 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 --- 0.00266 0.01756 0.01757 0.04251 0.05833 Eigenvalues --- 0.05834 0.08908 0.08908 0.12355 0.14022 Eigenvalues --- 0.14023 0.19818 0.30461 0.50863 0.50869 Eigenvalues --- 0.61206 0.94756 0.94768 Angle between quadratic step and forces= 54.05 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000005 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.89989 0.00000 0.00000 -0.00010 -0.00010 -0.89999 Y1 -2.02106 0.00000 0.00000 0.00005 0.00006 -2.02101 Z1 -2.34609 0.00000 0.00000 0.00002 0.00003 -2.34607 X2 -1.30032 0.00001 0.00000 0.00007 0.00007 -1.30025 Y2 1.78995 -0.00001 0.00000 -0.00004 -0.00004 1.78991 Z2 -2.34609 0.00000 0.00000 0.00001 0.00002 -2.34608 X3 2.20021 0.00000 0.00000 0.00003 0.00003 2.20024 Y3 0.23111 0.00000 0.00000 -0.00002 -0.00002 0.23109 Z3 -2.34609 0.00000 0.00000 0.00002 0.00003 -2.34607 X4 -1.78674 0.00002 0.00000 0.00005 0.00005 -1.78669 Y4 -0.18765 0.00001 0.00000 -0.00002 -0.00001 -0.18766 Z4 2.07208 -0.00001 0.00000 -0.00004 -0.00004 2.07205 X5 1.05579 -0.00001 0.00000 0.00008 0.00008 1.05587 Y5 -1.45358 0.00002 0.00000 0.00009 0.00009 -1.45349 Z5 2.07208 -0.00001 0.00000 -0.00005 -0.00004 2.07204 X6 0.73095 -0.00002 0.00000 -0.00012 -0.00012 0.73082 Y6 1.64123 -0.00005 0.00000 -0.00008 -0.00008 1.64115 Z6 2.07208 -0.00002 0.00000 -0.00003 -0.00003 2.07206 X7 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 Y7 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 Z7 -1.76992 0.00000 0.00000 0.00000 0.00001 -1.76991 X8 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 Y8 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 Z8 1.38158 0.00004 0.00000 0.00002 0.00003 1.38160 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000123 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-6.366496D-09 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 1 minutes 48.9 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 12 11:20:10 2014.