Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1044. 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 15-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\cmb1517\Desktop\3rdyearlab\CMB_NH3_OPT_FREQ.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq rb3lyp/gen scrf=check guess=tcheck geom=connectivity gfinput ps eudo=read ---------------------------------------------------------------------- 1/10=4,30=1,38=1,40=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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; -------- NI3 Freq -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.75915 I 0. 1.86889 -0.03342 I 1.6185 -0.93444 -0.03342 I -1.6185 -0.93444 -0.03342 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 7 0 0.000000 0.000000 0.759147 2 53 0 0.000000 1.868886 -0.033422 3 53 0 1.618503 -0.934443 -0.033422 4 53 0 -1.618503 -0.934443 -0.033422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.030000 0.000000 3 I 2.030000 3.237005 0.000000 4 I 2.030000 3.237005 3.237005 0.000000 Stoichiometry I3N Framework group C3V[C3(N),3SGV(I)] Deg. of freedom 2 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 7 0 0.000000 0.000000 0.759147 2 53 0 0.000000 1.868886 -0.033422 3 53 0 1.618503 -0.934443 -0.033422 4 53 0 -1.618503 -0.934443 -0.033422 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7505685 0.7505685 0.3800733 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 7 No pseudopotential on this center. 2 53 7 F and up 0 1.0715702 -0.07476210 0.00000000 1 44.1936028 -30.08112240 0.00000000 2 12.9367609 -75.37227210 0.00000000 2 3.1956412 -22.05637580 0.00000000 2 0.8589806 -1.69795850 0.00000000 S - F 0 127.9202670 2.93800360 0.00000000 1 78.6211465 41.24712670 0.00000000 2 36.5146237 287.86800950 0.00000000 2 9.9065681 114.37585060 0.00000000 2 1.9420086 37.65477140 0.00000000 P - F 0 13.0035304 2.22226300 0.00000000 1 76.0331404 39.40908310 0.00000000 2 24.1961684 177.40750020 0.00000000 2 6.4053433 77.98894620 0.00000000 2 1.5851786 25.75476410 0.00000000 D - F 0 40.4278108 7.05243600 0.00000000 1 28.9084375 33.30416350 0.00000000 2 15.6268936 186.94538750 0.00000000 2 4.1442856 71.96883610 0.00000000 2 0.9377235 9.36306570 0.00000000 3 53 7 F and up 0 1.0715702 -0.07476210 0.00000000 1 44.1936028 -30.08112240 0.00000000 2 12.9367609 -75.37227210 0.00000000 2 3.1956412 -22.05637580 0.00000000 2 0.8589806 -1.69795850 0.00000000 S - F 0 127.9202670 2.93800360 0.00000000 1 78.6211465 41.24712670 0.00000000 2 36.5146237 287.86800950 0.00000000 2 9.9065681 114.37585060 0.00000000 2 1.9420086 37.65477140 0.00000000 P - F 0 13.0035304 2.22226300 0.00000000 1 76.0331404 39.40908310 0.00000000 2 24.1961684 177.40750020 0.00000000 2 6.4053433 77.98894620 0.00000000 2 1.5851786 25.75476410 0.00000000 D - F 0 40.4278108 7.05243600 0.00000000 1 28.9084375 33.30416350 0.00000000 2 15.6268936 186.94538750 0.00000000 2 4.1442856 71.96883610 0.00000000 2 0.9377235 9.36306570 0.00000000 4 53 7 F and up 0 1.0715702 -0.07476210 0.00000000 1 44.1936028 -30.08112240 0.00000000 2 12.9367609 -75.37227210 0.00000000 2 3.1956412 -22.05637580 0.00000000 2 0.8589806 -1.69795850 0.00000000 S - F 0 127.9202670 2.93800360 0.00000000 1 78.6211465 41.24712670 0.00000000 2 36.5146237 287.86800950 0.00000000 2 9.9065681 114.37585060 0.00000000 2 1.9420086 37.65477140 0.00000000 P - F 0 13.0035304 2.22226300 0.00000000 1 76.0331404 39.40908310 0.00000000 2 24.1961684 177.40750020 0.00000000 2 6.4053433 77.98894620 0.00000000 2 1.5851786 25.75476410 0.00000000 D - F 0 40.4278108 7.05243600 0.00000000 1 28.9084375 33.30416350 0.00000000 2 15.6268936 186.94538750 0.00000000 2 4.1442856 71.96883610 0.00000000 2 0.9377235 9.36306570 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 2 1.00 0.000000000000 0.7242000000D+00 -0.2973104752D+01 0.4653000000D+00 0.3482764244D+01 S 1 1.00 0.000000000000 0.1336000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.1290000000D+01 -0.2092377099D+00 0.3180000000D+00 0.1103534752D+01 P 1 1.00 0.000000000000 0.1053000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.7242000000D+00 -0.2973104752D+01 0.4653000000D+00 0.3482764244D+01 S 1 1.00 0.000000000000 0.1336000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.1290000000D+01 -0.2092377099D+00 0.3180000000D+00 0.1103534752D+01 P 1 1.00 0.000000000000 0.1053000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.7242000000D+00 -0.2973104752D+01 0.4653000000D+00 0.3482764244D+01 S 1 1.00 0.000000000000 0.1336000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.1290000000D+01 -0.2092377099D+00 0.3180000000D+00 0.1103534752D+01 P 1 1.00 0.000000000000 0.1053000000D+00 0.1000000000D+01 **** There are 25 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 24 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 62.3509116890 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 7.38D-02 NBF= 24 14 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 24 14 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cmb1517\Desktop\3rdyearlab\CMB_NH3_OPT_FREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Keep R1 ints in memory in symmetry-blocked form, NReq=1161146. 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. SCF Done: E(RB3LYP) = -88.7762532100 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.3832 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 14 NBE= 14 NFC= 0 NFV= 0 NROrb= 38 NOA= 14 NOB= 14 NVA= 24 NVB= 24 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. 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=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Keep R1 ints in memory in symmetry-blocked form, NReq=1137127. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 3.73D-15 1.11D-08 XBig12= 8.73D+01 4.82D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 3.73D-15 1.11D-08 XBig12= 1.15D+01 1.06D+00. 9 vectors produced by pass 2 Test12= 3.73D-15 1.11D-08 XBig12= 5.02D-01 3.50D-01. 9 vectors produced by pass 3 Test12= 3.73D-15 1.11D-08 XBig12= 4.10D-03 2.03D-02. 9 vectors produced by pass 4 Test12= 3.73D-15 1.11D-08 XBig12= 1.21D-05 1.31D-03. 9 vectors produced by pass 5 Test12= 3.73D-15 1.11D-08 XBig12= 2.22D-08 3.97D-05. 4 vectors produced by pass 6 Test12= 3.73D-15 1.11D-08 XBig12= 2.99D-11 1.46D-06. 3 vectors produced by pass 7 Test12= 3.73D-15 1.11D-08 XBig12= 1.47D-13 1.27D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 61 with 9 vectors. Isotropic polarizability for W= 0.000000 50.56 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) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.44321 -0.94240 -0.71522 -0.71522 -0.62532 Alpha occ. eigenvalues -- -0.44590 -0.44590 -0.40896 -0.31512 -0.31512 Alpha occ. eigenvalues -- -0.27221 -0.27221 -0.25853 -0.25496 Alpha virt. eigenvalues -- -0.14331 -0.06042 -0.06042 0.32500 0.32500 Alpha virt. eigenvalues -- 0.33980 0.37706 0.37706 0.40387 0.40387 Alpha virt. eigenvalues -- 0.40916 0.43010 0.69756 0.76738 0.76738 Alpha virt. eigenvalues -- 1.07738 1.59123 1.59123 1.65848 1.73843 Alpha virt. eigenvalues -- 1.73843 8.47638 10.51383 10.51383 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.871215 0.054361 0.054361 0.054361 2 I 0.054361 6.841989 -0.120558 -0.120558 3 I 0.054361 -0.120558 6.841989 -0.120558 4 I 0.054361 -0.120558 -0.120558 6.841989 Mulliken charges: 1 1 N -1.034299 2 I 0.344766 3 I 0.344766 4 I 0.344766 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -1.034299 2 I 0.344766 3 I 0.344766 4 I 0.344766 APT charges: 1 1 N 0.165978 2 I -0.055293 3 I -0.055318 4 I -0.055318 Sum of APT charges = 0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.165978 2 I -0.055293 3 I -0.055318 4 I -0.055318 Electronic spatial extent (au): = 420.2772 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8615 Tot= 1.8615 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.7282 YY= -62.7282 ZZ= -68.0387 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7702 YY= 1.7702 ZZ= -3.5404 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 13.0558 ZZZ= -10.0664 XYY= 0.0000 XXY= -13.0558 XXZ= -10.9721 XZZ= 0.0000 YZZ= 0.0000 YYZ= -10.9721 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -684.3818 YYYY= -684.3818 ZZZZ= -136.0470 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -13.8978 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -228.1273 XXZZ= -144.6887 YYZZ= -144.6887 XXYZ= 13.8978 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.235091168899D+01 E-N=-3.176540786728D+02 KE= 6.418260873967D+01 Symmetry A' KE= 5.792817147331D+01 Symmetry A" KE= 6.254437266360D+00 Exact polarizability: 67.772 0.000 67.771 0.000 -0.001 16.135 Approx polarizability: 89.960 0.000 89.960 0.000 0.000 28.661 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Full mass-weighted force constant matrix: Low frequencies --- -62.2503 -62.2469 -61.8931 -0.0117 0.0016 0.0074 Low frequencies --- 134.0272 134.0273 196.1461 Diagonal vibrational polarizability: 1.0425139 1.0420699 1.3320832 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 E E A1 Frequencies -- 134.0166 134.0167 196.1461 Red. masses -- 105.3245 105.3238 65.3736 Frc consts -- 1.1145 1.1145 1.4819 IR Inten -- 0.2853 0.2856 1.5411 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.44 0.00 -0.44 0.00 0.00 0.00 0.00 -0.74 2 53 0.00 0.50 0.01 0.53 0.00 0.00 0.00 0.39 0.03 3 53 -0.45 -0.28 -0.01 -0.24 0.45 -0.01 0.34 -0.19 0.03 4 53 0.45 -0.28 -0.01 -0.24 -0.45 0.01 -0.34 -0.19 0.03 4 5 6 A1 E E Frequencies -- 397.0151 649.2901 649.3021 Red. masses -- 16.1963 14.9762 14.9762 Frc consts -- 1.5041 3.7199 3.7200 IR Inten -- 1.4883 9.6286 9.6280 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.99 1.00 0.00 0.00 0.00 1.00 0.00 2 53 0.00 0.07 -0.04 0.00 0.00 0.00 0.00 -0.07 0.03 3 53 0.06 -0.04 -0.04 -0.05 0.03 0.03 0.03 -0.02 -0.02 4 53 -0.06 -0.04 -0.04 -0.05 -0.03 -0.03 -0.03 -0.02 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 53 and mass 126.90040 Atom 3 has atomic number 53 and mass 126.90040 Atom 4 has atomic number 53 and mass 126.90040 Molecular mass: 394.70427 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2404.499002404.499004748.40300 X 0.45432 0.89084 0.00000 Y 0.89084 -0.45432 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03602 0.03602 0.01824 Rotational constants (GHZ): 0.75057 0.75057 0.38007 Zero-point vibrational energy 12918.4 (Joules/Mol) 3.08757 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 192.82 192.82 282.21 571.22 934.18 (Kelvin) 934.20 Zero-point correction= 0.004920 (Hartree/Particle) Thermal correction to Energy= 0.010245 Thermal correction to Enthalpy= 0.011189 Thermal correction to Gibbs Free Energy= -0.028235 Sum of electronic and zero-point Energies= -88.771333 Sum of electronic and thermal Energies= -88.766009 Sum of electronic and thermal Enthalpies= -88.765064 Sum of electronic and thermal Free Energies= -88.804488 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.429 14.981 82.975 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.811 Rotational 0.889 2.981 29.502 Vibrational 4.651 9.019 9.662 Vibration 1 0.613 1.919 2.888 Vibration 2 0.613 1.919 2.888 Vibration 3 0.636 1.845 2.169 Vibration 4 0.764 1.477 0.974 Q Log10(Q) Ln(Q) Total Bot 0.970952D+13 12.987198 29.904128 Total V=0 0.177992D+16 15.250400 35.115344 Vib (Bot) 0.503862D-01 -1.297689 -2.988039 Vib (Bot) 1 0.151964D+01 0.181741 0.418474 Vib (Bot) 2 0.151964D+01 0.181741 0.418473 Vib (Bot) 3 0.101805D+01 0.007769 0.017889 Vib (Bot) 4 0.449920D+00 -0.346865 -0.798686 Vib (V=0) 0.923663D+01 0.965513 2.223177 Vib (V=0) 1 0.209978D+01 0.322175 0.741834 Vib (V=0) 2 0.209978D+01 0.322174 0.741834 Vib (V=0) 3 0.163421D+01 0.213307 0.491158 Vib (V=0) 4 0.117263D+01 0.069160 0.159247 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308222D+09 8.488863 19.546329 Rotational 0.625207D+06 5.796024 13.345837 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.013566670 2 53 0.000000000 0.064961625 -0.004522223 3 53 0.056258417 -0.032480812 -0.004522223 4 53 -0.056258417 -0.032480812 -0.004522223 ------------------------------------------------------------------- Cartesian Forces: Max 0.064961625 RMS 0.032794110 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. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.20718 Y1 0.00000 0.20719 Z1 0.00000 0.00001 0.07319 X2 -0.01059 0.00000 0.00000 0.02390 Y2 0.00000 -0.12753 0.03515 0.00000 0.19266 Z2 0.00000 0.06055 -0.02439 0.00000 -0.04827 X3 -0.09830 0.05064 0.03044 -0.00665 0.01662 Y3 0.05063 -0.03983 -0.01758 0.02826 -0.03257 Z3 0.05243 -0.03027 -0.02440 -0.00330 0.00656 X4 -0.09830 -0.05064 -0.03044 -0.00665 -0.01662 Y4 -0.05063 -0.03983 -0.01758 -0.02826 -0.03257 Z4 -0.05243 -0.03027 -0.02440 0.00330 0.00656 Z2 X3 Y3 Z3 X4 Z2 0.01326 X3 0.00403 0.15047 Y3 -0.00614 -0.07308 0.06609 Z3 0.00557 -0.04180 0.02414 0.01326 X4 -0.00403 -0.04552 -0.00582 -0.00733 0.15047 Y4 -0.00614 0.00582 0.00630 -0.00042 0.07308 Z4 0.00557 0.00733 -0.00042 0.00557 0.04180 Y4 Z4 Y4 0.06609 Z4 0.02414 0.01326 ITU= 0 Eigenvalues --- 0.07063 0.07281 0.07281 0.28097 0.36635 Eigenvalues --- 0.36636 Quadratic step=5.357D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.277D-01. Angle between NR and scaled steps= 17.15 degrees. Angle between quadratic step and forces= 12.48 degrees. ClnCor: largest displacement from symmetrization is 1.04D-06 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 1. TrRot= 0.000000 0.000000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 1.43458 0.01357 0.00000 -0.02063 -0.02063 1.41395 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.53168 0.06496 0.00000 0.17271 0.17271 3.70439 Z2 -0.06316 -0.00452 0.00000 0.00688 0.00688 -0.05628 X3 3.05853 0.05626 0.00000 0.14957 0.14957 3.20810 Y3 -1.76584 -0.03248 0.00000 -0.08636 -0.08636 -1.85220 Z3 -0.06316 -0.00452 0.00000 0.00688 0.00688 -0.05628 X4 -3.05853 -0.05626 0.00000 -0.14957 -0.14957 -3.20810 Y4 -1.76584 -0.03248 0.00000 -0.08636 -0.08636 -1.85220 Z4 -0.06316 -0.00452 0.00000 0.00688 0.00688 -0.05628 Item Value Threshold Converged? Maximum Force 0.064962 0.000450 NO RMS Force 0.032794 0.000300 NO Maximum Displacement 0.172712 0.001800 NO RMS Displacement 0.086629 0.001200 NO Predicted change in Energy=-2.239341D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-023|Freq|RB3LYP|Gen|I3N1|CMB1517|15-May -2019|0||# freq rb3lyp/gen scrf=check guess=tcheck geom=connectivity g finput pseudo=read||NI3 Freq||0,1|N,0.,0.0000000032,0.75914656|I,0.000 0000001,1.86888593,-0.03342153|I,1.6185026893,-0.9344429603,-0.0334215 3|I,-1.6185026895,-0.9344429601,-0.03342153||Version=EM64W-G09RevD.01| State=1-A1|HF=-88.7762532|RMSD=2.721e-009|RMSF=3.279e-002|ZeroPoint=0. 0049204|Thermal=0.0102447|Dipole=0.,0.,-0.7323817|DipoleDeriv=0.341700 3,0.,0.,0.,0.3416951,-0.0000144,0.,-0.00016,-0.1854612,0.1014913,0.,0. ,0.,-0.3291576,0.1540317,0.,0.2345484,0.061786,-0.2215456,0.1865343,0. 1333962,0.1865712,-0.0062199,-0.0770122,0.2031348,-0.1172342,0.0618118 ,-0.2215456,-0.1865343,-0.1333962,-0.1865712,-0.0062199,-0.0770122,-0. 2031348,-0.1172342,0.0618118|Polar=67.7719034,0.,67.7706014,0.,-0.0008 29,16.1349585|PG=C03V [C3(N1),3SGV(I1)]|NImag=0||0.20717827,0.,0.20718 631,0.,0.00000643,0.07319425,-0.01059032,0.,0.,0.02389824,0.,-0.127532 18,0.03514951,0.,0.19265999,0.,0.06054602,-0.02439090,0.,-0.04827188,0 .01325884,-0.09829535,0.05063566,0.03044335,-0.00665281,0.01662136,0.0 0403053,0.15046955,0.05063382,-0.03982643,-0.01757636,0.02825997,-0.03 256506,-0.00613740,-0.07307598,0.06608867,0.05243216,-0.03027462,-0.02 439629,-0.00329988,0.00655924,0.00556603,-0.04180467,0.02413594,0.0132 5884,-0.09829535,-0.05063566,-0.03044335,-0.00665281,-0.01662136,-0.00 403053,-0.04552118,-0.00581930,-0.00733041,0.15046955,-0.05063382,-0.0 3982643,-0.01757636,-0.02825997,-0.03256506,-0.00613740,0.00581930,0.0 0630332,-0.00042184,0.07307598,0.06608867,-0.05243216,-0.03027462,-0.0 2439629,0.00329988,0.00655924,0.00556603,0.00733041,-0.00042184,0.0055 6603,0.04180467,0.02413594,0.01325884||0.,0.,-0.01356667,0.,-0.0649616 2,0.00452222,-0.05625842,0.03248081,0.00452222,0.05625842,0.03248081,0 .00452222|||@ THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS. -- HAVELOCK ELLIS Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 15 12:01:02 2019.