Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/79777/Gau-26719.inp" -scrdir="/home/scan-user-1/run/79777/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 26720. 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 11-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5407378.cx1b/rwf -------------------------------------------------------------------- # 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 freq ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.24148 1.11528 0.35601 H -1.24148 -0.24932 -1.14386 H -1.24148 -0.86595 0.78785 H 1.0965 -0.90565 -0.2891 H 1.09651 0.70319 -0.63977 H 1.09651 0.20246 0.92886 N 0.73112 0. 0. B -0.93659 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 -1.241476 1.115275 0.356011 2 1 0 -1.241479 -0.249323 -1.143863 3 1 0 -1.241479 -0.865952 0.787852 4 1 0 1.096503 -0.905651 -0.289096 5 1 0 1.096509 0.703188 -0.639767 6 1 0 1.096510 0.202459 0.928862 7 7 0 0.731123 0.000000 0.000000 8 5 0 -0.936589 0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027745 0.000000 3 H 2.027744 2.027746 0.000000 4 H 3.156969 2.574403 2.574403 0.000000 5 H 2.574405 2.574408 3.156974 1.646613 0.000000 6 H 2.574407 3.156975 2.574408 1.646612 1.646611 7 N 2.293846 2.293849 2.293849 1.018471 1.018470 8 B 1.209767 1.209770 1.209770 2.244381 2.244384 6 7 8 6 H 0.000000 7 N 1.018470 0.000000 8 B 2.244385 1.667712 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 1.653153 0.408848 -0.108510 2 1 0 0.237780 1.387970 0.963771 3 1 0 0.740413 -0.515799 1.448307 4 1 0 -1.404866 -0.362397 0.033458 5 1 0 -0.663684 0.388452 -1.230746 6 1 0 -0.255528 -1.157485 -0.837282 7 7 0 -0.516545 -0.251470 -0.452200 8 5 0 0.661709 0.322140 0.579281 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4939501 17.5068079 17.5068073 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 40.4427049491 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=2589627. 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) = -83.2246890531 A.U. after 12 cycles NFock= 12 Conv=0.43D-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= 1.36D+01 1.90D+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= 1.56D-01 1.24D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 4.73D-04 7.10D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 8.17D-07 3.06D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 4.56D-10 5.00D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.62D-13 9.85D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-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 -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10584 0.10584 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 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27049 2.27050 2.29456 Alpha virt. eigenvalues -- 2.44336 2.44336 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72453 2.90678 2.90678 3.04080 3.16378 Alpha virt. eigenvalues -- 3.21912 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 0.766687 -0.020034 -0.020034 0.003405 -0.001442 -0.001442 2 H -0.020034 0.766688 -0.020035 -0.001442 -0.001442 0.003405 3 H -0.020034 -0.020035 0.766688 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.418943 -0.021357 -0.021358 5 H -0.001442 -0.001442 0.003405 -0.021357 0.418943 -0.021358 6 H -0.001442 0.003405 -0.001442 -0.021358 -0.021358 0.418944 7 N -0.027571 -0.027570 -0.027570 0.338531 0.338531 0.338531 8 B 0.417381 0.417381 0.417380 -0.017553 -0.017553 -0.017553 7 8 1 H -0.027571 0.417381 2 H -0.027570 0.417381 3 H -0.027570 0.417380 4 H 0.338531 -0.017553 5 H 0.338531 -0.017553 6 H 0.338531 -0.017553 7 N 6.475574 0.182972 8 B 0.182972 3.582080 Mulliken charges: 1 1 H -0.116950 2 H -0.116951 3 H -0.116951 4 H 0.302272 5 H 0.302272 6 H 0.302272 7 N -0.591429 8 B 0.035465 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315386 8 B -0.315386 APT charges: 1 1 H -0.235329 2 H -0.235330 3 H -0.235332 4 H 0.180651 5 H 0.180652 6 H 0.180650 7 N -0.363337 8 B 0.527373 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178617 8 B -0.178617 Electronic spatial extent (au): = 117.9165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9315 Y= -1.9140 Z= -3.4417 Tot= 5.5647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.8405 YY= -15.6368 ZZ= -15.7782 XY= -0.1300 XZ= -0.2337 YZ= -0.1138 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0887 YY= 0.1150 ZZ= -0.0263 XY= -0.1300 XZ= -0.2337 YZ= -0.1138 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.3579 YYY= -8.1882 ZZZ= -13.1737 XYY= -4.2900 XXY= -2.2512 XXZ= -2.6067 XZZ= -4.7956 YZZ= -1.4605 YYZ= -5.6183 XYZ= 0.9186 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -70.0755 YYYY= -42.8174 ZZZZ= -62.5714 XXXY= -8.2474 XXXZ= -16.3352 YYYX= -9.2626 YYYZ= -7.1624 ZZZX= -15.3702 ZZZY= -8.2814 XXYY= -19.3751 XXZZ= -21.9435 YYZZ= -17.0283 XXYZ= -2.5274 YYXZ= -5.2092 ZZXY= -3.0183 N-N= 4.044270494911D+01 E-N=-2.729731451706D+02 KE= 8.236808799552D+01 Exact polarizability: 23.524 -0.281 23.965 -0.506 -0.246 23.659 Approx polarizability: 28.786 -1.191 30.653 -2.141 -1.043 29.358 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 --- -6.1122 -3.6388 -0.0018 -0.0017 -0.0011 3.4198 Low frequencies --- 263.3332 632.9719 638.4111 Diagonal vibrational polarizability: 3.7824337 2.8388839 3.4936097 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 -- 263.3332 632.9719 638.4111 Red. masses -- 1.0078 5.0018 1.0452 Frc consts -- 0.0412 1.1807 0.2510 IR Inten -- 0.0000 14.0080 3.5486 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.34 -0.09 -0.22 -0.10 -0.15 -0.13 -0.21 -0.21 2 1 -0.16 -0.17 0.28 -0.19 -0.13 -0.18 0.39 0.08 0.24 3 1 0.25 -0.18 -0.19 -0.20 -0.07 -0.20 -0.01 -0.15 -0.15 4 1 -0.11 0.42 -0.11 0.25 0.12 0.23 -0.15 -0.28 -0.28 5 1 0.31 -0.22 -0.24 0.25 0.13 0.22 0.00 -0.21 -0.19 6 1 -0.20 -0.20 0.34 0.26 0.12 0.22 0.52 0.08 0.30 7 7 0.00 0.00 0.00 0.26 0.12 0.22 -0.03 0.03 0.01 8 5 0.00 0.00 0.00 -0.34 -0.16 -0.30 -0.02 0.02 0.01 4 5 6 A A A Frequencies -- 638.4799 1069.1660 1069.1871 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2510 0.8989 0.8990 IR Inten -- 3.5474 40.5076 40.5117 Atom AN X Y Z X Y Z X Y Z 1 1 -0.22 -0.03 -0.30 -0.36 -0.26 -0.36 0.22 -0.05 0.21 2 1 0.00 0.06 -0.17 0.43 0.20 0.24 0.20 0.04 0.32 3 1 0.35 0.21 0.18 0.15 -0.06 -0.06 -0.44 -0.25 -0.37 4 1 -0.26 -0.03 -0.41 0.23 0.19 0.28 -0.14 0.04 -0.17 5 1 0.46 0.29 0.21 -0.12 0.04 0.05 0.32 0.21 0.24 6 1 0.00 0.08 -0.22 -0.32 -0.11 -0.16 -0.15 -0.01 -0.23 7 7 -0.02 -0.03 0.03 0.07 -0.04 -0.06 -0.01 -0.09 0.06 8 5 -0.01 -0.02 0.02 -0.10 0.06 0.08 0.01 0.11 -0.07 7 8 9 A A A Frequencies -- 1196.2148 1203.5230 1203.5390 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9654 0.9053 0.9053 IR Inten -- 108.9940 3.4682 3.4677 Atom AN X Y Z X Y Z X Y Z 1 1 0.27 0.19 0.47 -0.07 0.60 0.04 -0.21 0.38 -0.33 2 1 0.48 0.05 0.31 0.41 0.32 -0.50 0.14 -0.13 0.33 3 1 0.41 0.33 0.24 -0.11 -0.27 -0.17 -0.56 0.32 0.37 4 1 -0.02 -0.01 -0.01 -0.01 -0.02 -0.01 0.01 0.00 0.01 5 1 -0.01 0.00 -0.01 0.01 0.01 0.01 0.01 -0.01 -0.01 6 1 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 -0.01 0.00 -0.02 7 7 -0.02 -0.01 -0.01 0.00 -0.01 0.01 0.01 -0.01 0.00 8 5 -0.08 -0.04 -0.07 -0.02 -0.05 0.05 0.05 -0.04 -0.03 10 11 12 A A A Frequencies -- 1328.8199 1676.0467 1676.0509 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2268 1.7470 1.7470 IR Inten -- 113.5940 27.5671 27.5650 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.01 0.01 0.00 -0.01 0.01 -0.01 2 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 3 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.01 4 1 0.24 0.19 0.49 -0.17 0.19 -0.34 -0.13 0.68 -0.05 5 1 0.40 0.35 0.21 -0.50 0.38 0.40 -0.27 -0.18 -0.05 6 1 0.49 0.01 0.29 0.03 -0.22 0.46 0.44 0.26 -0.37 7 7 -0.08 -0.04 -0.07 0.04 -0.02 -0.04 0.00 -0.05 0.03 8 5 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 2471.9767 2532.0695 2532.0939 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6789 4.2218 4.2218 IR Inten -- 67.1993 231.2480 231.2441 Atom AN X Y Z X Y Z X Y Z 1 1 0.47 0.04 -0.33 -0.23 -0.03 0.16 0.63 0.05 -0.42 2 1 -0.20 0.51 0.19 -0.27 0.71 0.26 0.04 -0.13 -0.03 3 1 0.04 -0.40 0.42 -0.03 0.35 -0.38 -0.05 0.43 -0.45 4 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 6 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 -0.03 -0.01 -0.02 0.05 -0.09 0.00 -0.06 -0.03 0.08 16 17 18 A A A Frequencies -- 3464.0944 3581.1234 3581.1460 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2611 8.2518 8.2519 IR Inten -- 2.5108 27.9536 27.9537 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 1 0.49 0.05 -0.30 0.71 0.09 -0.40 0.03 -0.01 -0.01 5 1 0.06 -0.38 0.43 -0.06 0.25 -0.28 -0.09 0.45 -0.55 6 1 -0.17 0.51 0.20 0.11 -0.39 -0.15 -0.19 0.61 0.26 7 7 -0.03 -0.01 -0.02 -0.05 0.00 0.06 0.02 -0.08 0.02 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 -- 24.55632 103.08797 103.08797 X 0.70651 0.00000 0.70770 Y 0.34395 0.87395 -0.34337 Z 0.61850 -0.48601 -0.61746 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52715 0.84019 0.84019 Rotational constants (GHZ): 73.49395 17.50681 17.50681 Zero-point vibrational energy 183975.2 (Joules/Mol) 43.97112 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.88 910.70 918.53 918.63 1538.29 (Kelvin) 1538.32 1721.08 1731.60 1731.62 1911.87 2411.45 2411.46 3556.62 3643.08 3643.11 4984.05 5152.43 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= 0.046571 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= -83.178118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.384 12.014 59.541 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.195 Vibrational 44.606 6.052 3.113 Vibration 1 0.670 1.740 1.640 Q Log10(Q) Ln(Q) Total Bot 0.379019D-21 -21.421339 -49.324456 Total V=0 0.645177D+11 10.809679 24.890205 Vib (Bot) 0.963345D-32 -32.016218 -73.720067 Vib (Bot) 1 0.736374D+00 -0.132902 -0.306017 Vib (V=0) 0.163983D+01 0.214799 0.494593 Vib (V=0) 1 0.139008D+01 0.143041 0.329363 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578277D+04 3.762136 8.662638 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000789 0.000001027 0.000000083 2 1 -0.000000164 -0.000000034 -0.000000175 3 1 0.000001010 0.000000111 -0.000000163 4 1 -0.000001373 -0.000000525 -0.000000374 5 1 -0.000002810 0.000000419 -0.000000759 6 1 -0.000001744 0.000000089 0.000000735 7 7 0.000005206 0.000000182 -0.000000256 8 5 0.000000663 -0.000001270 0.000000909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005206 RMS 0.000001406 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 0.12355 0.14022 Eigenvalues --- 0.14022 0.19816 0.30462 0.50868 0.50869 Eigenvalues --- 0.61219 0.94784 0.94785 Angle between quadratic step and forces= 50.62 degrees. Linear search not attempted -- first point. TrRot= 0.000003 -0.000001 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 -2.34605 0.00000 0.00000 0.00000 0.00001 -2.34604 Y1 2.10756 0.00000 0.00000 0.00001 0.00001 2.10757 Z1 0.67276 0.00000 0.00000 -0.00001 -0.00001 0.67275 X2 -2.34606 0.00000 0.00000 0.00001 0.00002 -2.34604 Y2 -0.47115 0.00000 0.00000 0.00000 0.00000 -0.47115 Z2 -2.16159 0.00000 0.00000 0.00000 0.00000 -2.16159 X3 -2.34606 0.00000 0.00000 0.00001 0.00002 -2.34604 Y3 -1.63641 0.00000 0.00000 0.00001 0.00001 -1.63641 Z3 1.48882 0.00000 0.00000 0.00000 0.00001 1.48883 X4 2.07209 0.00000 0.00000 -0.00002 -0.00001 2.07208 Y4 -1.71143 0.00000 0.00000 -0.00001 -0.00001 -1.71144 Z4 -0.54631 0.00000 0.00000 -0.00001 -0.00001 -0.54632 X5 2.07210 0.00000 0.00000 -0.00004 -0.00003 2.07207 Y5 1.32883 0.00000 0.00000 0.00001 0.00001 1.32884 Z5 -1.20898 0.00000 0.00000 0.00000 0.00000 -1.20899 X6 2.07210 0.00000 0.00000 -0.00002 -0.00002 2.07209 Y6 0.38259 0.00000 0.00000 -0.00001 -0.00001 0.38258 Z6 1.75529 0.00000 0.00000 0.00001 0.00001 1.75531 X7 1.38162 0.00001 0.00000 0.00001 0.00001 1.38164 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -1.76990 0.00000 0.00000 0.00001 0.00001 -1.76988 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? 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BUT IF I AM ONLY FOR MYSELF, WHAT AM I? THOUGH A SEEKER SINCE MY BIRTH, HERE IS ALL I'VE LEARNED ON EARTH, THIS IS THE GIST OF WHAT I KNOW: GIVE ADVICE AND BUY A FOE. PRESSED FOR RULES AND VERITIES, ALL I RECOLLECT ARE THESE: FEED A COLD TO STARVE A FEVER, ARGUE WITH NO TRUE-BELIEVER. THINK-TOO-LONG IS NEVER-ACT, SCRATCH A MYTH AND FIND A FACT. STITCH IN TIME SAVES TWENTY STITCHES, GIVE THE RICH TO PLEASE THEM, RICHES. GIVE TO LOVE YOU HEARTH AND HALL, BUT DO NOT GIVE ADVICE AT ALL. -- HILLEL Job cpu time: 0 days 0 hours 2 minutes 20.9 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 11 11:49:46 2013.