Entering Link 1 = C:\G09W\l1.exe PID= 4756. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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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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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 17-Nov-2012 ****************************************** %chk=H:\3rdyearlab\nh3bh3\fyl10_nh3bh3_freq.chk ------------------------------------------ # freq b3lyp/6-311g(d,p) geom=connectivity ------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 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 frequency ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H 1.0964 -0.93091 0.18627 H 1.09641 0.30413 -0.89933 H 1.0964 0.62678 0.71302 H -1.24398 1.14513 -0.22912 H -1.24412 -0.77098 -0.87709 H -1.24401 -0.3741 1.10627 N 0.73011 -0.00001 0. B -0.93358 0. -0.00001 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 1.096401 -0.930909 0.186268 2 1 0 1.096405 0.304130 -0.899326 3 1 0 1.096399 0.626784 0.713023 4 1 0 -1.243978 1.145131 -0.229115 5 1 0 -1.244121 -0.770983 -0.877091 6 1 0 -1.244005 -0.374103 1.106266 7 7 0 0.730114 -0.000010 0.000000 8 5 0 -0.933579 0.000004 -0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.644334 0.000000 3 H 1.644347 1.644316 0.000000 4 H 3.155924 2.575628 2.575592 0.000000 5 H 2.575724 2.575738 3.155986 2.022712 0.000000 6 H 2.575642 3.155934 2.575637 2.022700 2.022676 7 N 1.017563 1.017574 1.017564 2.293661 2.293751 8 B 2.241008 2.241006 2.240998 1.208369 1.208361 6 7 8 6 H 0.000000 7 N 2.293669 0.000000 8 B 1.208369 1.663693 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 1.096401 -0.932204 0.179673 2 1 0 1.096405 0.310489 -0.897151 3 1 0 1.096399 0.621721 0.717442 4 1 0 -1.243978 1.146724 -0.221003 5 1 0 -1.244121 -0.764755 -0.882527 6 1 0 -1.244005 -0.381925 1.103590 7 7 0 0.730114 -0.000010 0.000000 8 5 0 -0.933579 0.000004 -0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 73.7962564 17.5541832 17.5540934 Standard basis: 6-311G(d,p) (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 112 primitive gaussians, 74 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4953475091 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.89D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=4846270. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2492799230 A.U. after 11 cycles Convg = 0.4250D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 72 NOA= 9 NOB= 9 NVA= 63 NVB= 63 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=4674189. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=5. 24 vectors produced by pass 0 Test12= 2.10D-15 3.70D-09 XBig12= 1.72D+01 1.96D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 2.10D-15 3.70D-09 XBig12= 4.34D-01 2.26D-01. 24 vectors produced by pass 2 Test12= 2.10D-15 3.70D-09 XBig12= 1.55D-03 1.11D-02. 24 vectors produced by pass 3 Test12= 2.10D-15 3.70D-09 XBig12= 4.30D-06 7.86D-04. 24 vectors produced by pass 4 Test12= 2.10D-15 3.70D-09 XBig12= 1.79D-09 1.22D-05. 7 vectors produced by pass 5 Test12= 2.10D-15 3.70D-09 XBig12= 1.55D-12 4.71D-07. 3 vectors produced by pass 6 Test12= 2.10D-15 3.70D-09 XBig12= 4.05D-16 5.39D-09. Inverted reduced A of dimension 130 with in-core refinement. Isotropic polarizability for W= 0.000000 27.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.39201 -6.67155 -0.95337 -0.55459 -0.55458 Alpha occ. eigenvalues -- -0.51453 -0.35918 -0.27948 -0.27948 Alpha virt. eigenvalues -- -0.00666 0.06704 0.06704 0.12846 0.15378 Alpha virt. eigenvalues -- 0.15696 0.15697 0.26490 0.26490 0.29763 Alpha virt. eigenvalues -- 0.30422 0.30423 0.43409 0.51640 0.54876 Alpha virt. eigenvalues -- 0.54876 0.61153 0.63896 0.63896 0.65242 Alpha virt. eigenvalues -- 0.83317 0.83317 1.08399 1.12529 1.12531 Alpha virt. eigenvalues -- 1.21944 1.21945 1.22963 1.42683 1.44534 Alpha virt. eigenvalues -- 1.60940 1.60942 1.67774 1.68853 1.68853 Alpha virt. eigenvalues -- 1.75250 1.75251 1.84281 2.05395 2.05398 Alpha virt. eigenvalues -- 2.10308 2.12538 2.12539 2.13517 2.35108 Alpha virt. eigenvalues -- 2.35109 2.35190 2.53209 2.53210 2.64449 Alpha virt. eigenvalues -- 2.64449 2.65077 2.72020 2.72020 2.82363 Alpha virt. eigenvalues -- 2.95426 3.07068 3.07072 4.28165 4.66031 Alpha virt. eigenvalues -- 4.66037 14.59678 35.51263 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.470494 -0.025184 -0.025182 0.006974 -0.004837 -0.004838 2 H -0.025184 0.470507 -0.025186 -0.004838 -0.004838 0.006974 3 H -0.025182 -0.025186 0.470493 -0.004838 0.006972 -0.004839 4 H 0.006974 -0.004838 -0.004838 0.755098 -0.030342 -0.030341 5 H -0.004837 -0.004838 0.006972 -0.030342 0.755075 -0.030347 6 H -0.004838 0.006974 -0.004839 -0.030341 -0.030347 0.755099 7 N 0.361910 0.361906 0.361913 -0.020218 -0.020211 -0.020215 8 B -0.025134 -0.025133 -0.025132 0.424979 0.424987 0.424980 7 8 1 H 0.361910 -0.025134 2 H 0.361906 -0.025133 3 H 0.361913 -0.025132 4 H -0.020218 0.424979 5 H -0.020211 0.424987 6 H -0.020215 0.424980 7 N 6.122191 0.223064 8 B 0.223064 3.655031 Mulliken atomic charges: 1 1 H 0.245798 2 H 0.245792 3 H 0.245798 4 H -0.096474 5 H -0.096460 6 H -0.096473 7 N -0.370338 8 B -0.077642 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.367049 8 B -0.367049 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H 0.176743 2 H 0.176735 3 H 0.176748 4 H -0.244104 5 H -0.244051 6 H -0.244051 7 N -0.340109 8 B 0.542091 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 N 0.190116 8 B -0.190116 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 119.2144 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5183 Y= -0.0001 Z= -0.0001 Tot= 5.5183 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.7262 YY= -16.2528 ZZ= -16.2530 XY= 0.0001 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3156 YY= 0.1579 ZZ= 0.1577 XY= 0.0001 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.3889 YYY= -1.4341 ZZZ= -0.9218 XYY= 8.8070 XXY= 0.0000 XXZ= -0.0001 XZZ= 8.8069 YZZ= 1.4337 YYZ= 0.9215 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -113.6586 YYYY= -38.6264 ZZZZ= -38.6260 XXXY= 0.0000 XXXZ= -0.0001 YYYX= -0.6347 YYYZ= 0.0002 ZZZX= -0.4080 ZZZY= 0.0001 XXYY= -25.5360 XXZZ= -25.5361 YYZZ= -12.8754 XXYZ= 0.0001 YYXZ= 0.4081 ZZXY= 0.6348 N-N= 4.049534750911D+01 E-N=-2.734833173840D+02 KE= 8.281543876818D+01 Exact polarizability: 26.775 0.000 28.366 0.000 0.000 28.366 Approx polarizability: 31.075 0.001 36.021 0.000 0.000 36.021 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 --- -0.0008 0.0004 0.0006 19.5407 24.0603 39.4387 Low frequencies --- 278.5908 636.9484 654.7447 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 -- 278.5896 636.9482 654.7446 Red. masses -- 1.0078 5.0724 1.0455 Frc consts -- 0.0461 1.2125 0.2641 IR Inten -- 0.0000 13.6042 1.3979 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.09 -0.44 0.35 0.00 0.00 -0.23 -0.10 -0.18 2 1 0.00 0.42 0.15 0.36 0.00 0.00 -0.34 -0.13 -0.15 3 1 0.00 -0.34 0.29 0.36 0.00 0.00 0.57 -0.09 -0.15 4 1 0.00 -0.07 -0.36 -0.30 0.03 -0.01 -0.19 -0.07 -0.14 5 1 0.00 -0.28 0.24 -0.29 -0.02 -0.02 0.47 -0.06 -0.10 6 1 0.00 0.34 0.12 -0.29 -0.01 0.03 -0.28 -0.10 -0.11 7 7 0.00 0.00 0.00 0.37 0.00 0.00 0.00 0.03 0.04 8 5 0.00 0.00 0.00 -0.48 0.00 0.00 0.00 0.02 0.03 4 5 6 A A A Frequencies -- 655.6532 1069.8295 1070.2686 Red. masses -- 1.0455 1.3448 1.3447 Frc consts -- 0.2648 0.9068 0.9075 IR Inten -- 1.3868 36.8355 36.8486 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 0.14 -0.11 0.30 0.07 0.09 0.36 0.04 -0.10 2 1 -0.46 0.17 -0.09 0.16 0.11 0.07 -0.44 0.07 -0.05 3 1 -0.07 0.17 -0.12 -0.46 0.07 0.04 0.08 0.09 -0.10 4 1 0.43 0.09 -0.08 -0.39 -0.05 -0.13 -0.46 0.00 0.12 5 1 -0.06 0.13 -0.10 0.60 -0.05 -0.01 -0.11 -0.13 0.12 6 1 -0.38 0.12 -0.05 -0.21 -0.16 -0.07 0.58 -0.07 0.01 7 7 0.00 -0.04 0.03 0.00 -0.08 -0.07 0.00 -0.07 0.08 8 5 0.00 -0.03 0.02 0.00 0.11 0.09 0.00 0.09 -0.11 7 8 9 A A A Frequencies -- 1187.9464 1188.0782 1190.0564 Red. masses -- 1.0578 1.0583 1.1432 Frc consts -- 0.8795 0.8802 0.9539 IR Inten -- 3.8062 4.1098 119.5758 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 2 1 0.01 0.01 0.00 0.02 -0.01 0.00 -0.03 0.00 0.00 3 1 0.01 0.01 -0.01 -0.02 0.00 0.00 -0.03 0.00 0.00 4 1 0.33 0.16 0.07 0.00 0.13 0.72 0.53 0.15 -0.10 5 1 -0.08 -0.50 0.48 0.32 -0.30 0.08 0.53 -0.05 -0.17 6 1 -0.15 -0.53 -0.26 -0.19 0.46 0.06 0.57 -0.06 0.18 7 7 0.00 0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 8 5 -0.01 0.07 -0.02 -0.01 -0.02 -0.07 -0.11 0.00 0.01 10 11 12 A A A Frequencies -- 1344.8186 1671.0551 1671.1375 Red. masses -- 1.1757 1.0550 1.0551 Frc consts -- 1.2528 1.7357 1.7360 IR Inten -- 103.5293 27.1445 27.1869 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 0.21 -0.04 -0.26 -0.20 -0.32 -0.14 0.06 0.66 2 1 0.53 -0.07 0.20 0.25 0.33 0.25 -0.15 0.62 0.13 3 1 0.53 -0.14 -0.16 0.01 0.56 -0.49 0.29 -0.12 -0.10 4 1 0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 5 1 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 6 1 0.01 0.00 0.00 -0.01 0.01 0.01 0.00 0.01 0.00 7 7 -0.11 0.00 0.00 0.00 -0.05 0.04 0.00 -0.04 -0.05 8 5 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 13 14 15 A A A Frequencies -- 2437.9174 2487.1407 2487.2591 Red. masses -- 1.0219 1.1162 1.1163 Frc consts -- 3.5784 4.0683 4.0687 IR Inten -- 66.4870 254.6933 254.6702 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 2 1 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 4 1 -0.15 0.55 -0.11 -0.14 0.48 -0.08 -0.17 0.60 -0.13 5 1 -0.15 -0.36 -0.42 -0.08 -0.20 -0.21 0.20 0.47 0.55 6 1 -0.15 -0.18 0.53 0.22 0.25 -0.73 -0.03 -0.05 0.10 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.04 0.00 0.00 0.00 -0.05 0.09 0.00 -0.09 -0.05 16 17 18 A A A Frequencies -- 3457.2585 3557.4896 3557.5715 Red. masses -- 1.0273 1.0917 1.0917 Frc consts -- 7.2347 8.1399 8.1404 IR Inten -- 2.9824 28.1187 28.1211 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 0.54 -0.10 -0.02 0.05 -0.03 -0.29 0.75 -0.14 2 1 -0.18 -0.18 0.52 -0.24 -0.21 0.59 0.16 0.13 -0.41 3 1 -0.18 -0.36 -0.41 0.26 0.45 0.51 0.12 0.21 0.26 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 7 0.04 0.00 0.00 0.00 -0.02 -0.08 0.00 -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 -- 24.45573 102.80975 102.81028 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) 3.54166 0.84247 0.84246 Rotational constants (GHZ): 73.79626 17.55418 17.55409 Zero-point vibrational energy 183051.1 (Joules/Mol) 43.75027 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 400.83 916.43 942.03 943.34 1539.24 (Kelvin) 1539.88 1709.19 1709.38 1712.22 1934.89 2404.27 2404.39 3507.62 3578.44 3578.61 4974.22 5118.43 5118.55 Zero-point correction= 0.069721 (Hartree/Particle) Thermal correction to Energy= 0.073528 Thermal correction to Enthalpy= 0.074473 Thermal correction to Gibbs Free Energy= 0.046257 Sum of electronic and zero-point Energies= -83.179559 Sum of electronic and thermal Energies= -83.175751 Sum of electronic and thermal Enthalpies= -83.174807 Sum of electronic and thermal Free Energies= -83.203023 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.140 11.929 59.384 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.186 Vibrational 44.362 5.967 2.966 Vibration 1 0.679 1.713 1.542 Q Log10(Q) Ln(Q) Total Bot 0.528625D-21 -21.276852 -48.991763 Total V=0 0.619845D+11 10.792283 24.850151 Vib (Bot) 0.134999D-31 -31.869668 -73.382622 Vib (Bot) 1 0.690638D+00 -0.160750 -0.370139 Vib (V=0) 0.158295D+01 0.199468 0.459292 Vib (V=0) 1 0.135263D+01 0.131180 0.302052 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.575536D+04 3.760072 8.657886 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000065757 0.000142705 -0.000025466 2 1 -0.000065768 -0.000060850 0.000151412 3 1 -0.000068108 -0.000104608 -0.000109973 4 1 0.000048345 -0.000132323 0.000025447 5 1 0.000052984 0.000090120 0.000100543 6 1 0.000040207 0.000050194 -0.000127412 7 7 0.000097019 0.000015002 -0.000024638 8 5 -0.000038922 -0.000000240 0.000010086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151412 RMS 0.000081068 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 --- 0.00296 0.01848 0.01853 0.04301 0.05748 Eigenvalues --- 0.05750 0.08834 0.08837 0.12401 0.13957 Eigenvalues --- 0.13966 0.19764 0.29890 0.49006 0.49012 Eigenvalues --- 0.61265 0.93445 0.93451 Angle between quadratic step and forces= 44.35 degrees. Linear search not attempted -- first point. TrRot= -0.000002 0.000008 -0.000004 0.000001 0.000005 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.07190 -0.00007 0.00000 -0.00065 -0.00064 2.07125 Y1 -1.75916 0.00014 0.00000 0.00030 0.00031 -1.75885 Z1 0.35200 -0.00003 0.00000 -0.00001 -0.00003 0.35197 X2 2.07191 -0.00007 0.00000 -0.00051 -0.00052 2.07139 Y2 0.57472 -0.00006 0.00000 -0.00022 -0.00021 0.57452 Z2 -1.69948 0.00015 0.00000 0.00023 0.00021 -1.69927 X3 2.07189 -0.00007 0.00000 -0.00055 -0.00055 2.07135 Y3 1.18445 -0.00010 0.00000 -0.00020 -0.00018 1.18427 Z3 1.34742 -0.00011 0.00000 -0.00024 -0.00026 1.34716 X4 -2.35078 0.00005 0.00000 0.00047 0.00046 -2.35031 Y4 2.16398 -0.00013 0.00000 -0.00060 -0.00059 2.16339 Z4 -0.43296 0.00003 0.00000 0.00021 0.00022 -0.43275 X5 -2.35105 0.00005 0.00000 0.00072 0.00071 -2.35034 Y5 -1.45695 0.00009 0.00000 0.00043 0.00044 -1.45651 Z5 -1.65746 0.00010 0.00000 0.00040 0.00040 -1.65706 X6 -2.35083 0.00004 0.00000 0.00045 0.00046 -2.35037 Y6 -0.70695 0.00005 0.00000 0.00018 0.00018 -0.70677 Z6 2.09054 -0.00013 0.00000 -0.00055 -0.00054 2.09000 X7 1.37972 0.00010 0.00000 -0.00029 -0.00029 1.37942 Y7 -0.00002 0.00002 0.00000 0.00004 0.00005 0.00003 Z7 0.00000 -0.00002 0.00000 -0.00005 -0.00006 -0.00006 X8 -1.76421 -0.00004 0.00000 0.00037 0.00037 -1.76384 Y8 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 Z8 -0.00001 0.00001 0.00000 0.00005 0.00005 0.00004 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.000711 0.001800 YES RMS Displacement 0.000382 0.001200 YES Predicted change in Energy=-2.658358D-07 Optimization completed. -- Stationary point found. 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77||0.00006576,-0.00014270,0.00002547,0.00006577,0.00006085,-0.0001514 1,0.00006811,0.00010461,0.00010997,-0.00004834,0.00013232,-0.00002545, -0.00005298,-0.00009012,-0.00010054,-0.00004021,-0.00005019,0.00012741 ,-0.00009702,-0.00001500,0.00002464,0.00003892,0.00000024,-0.00001009| ||@ A MAN SHOULD NEVER BE ASHAMED TO OWN HE HAS BEEN IN THE WRONG WHICH IS BUT SAYING IN OTHER WORDS, THAT HE IS WISER TODAY THAN HE WAS YESTERDAY. -- JONATHAN SWIFT Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 17 22:30:27 2012.