Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4596. 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 16-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ag7017\year2complab\ALEXGS_NI3_OPT_thurs_2.chk Default route: MaxDisk=10GB -------------------------------------------------------------- # freq b3lyp/gen pop=nbo geom=connectivity gfinput pseudo=read -------------------------------------------------------------- 1/10=4,30=1,38=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=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------- alexgs_ni3_opt_thurs -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.11923 I 0. 1.86889 -0.67333 I -1.6185 -0.93444 -0.67333 I 1.6185 -0.93444 -0.67333 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 0.119234 2 53 0 0.000000 1.868886 -0.673334 3 53 0 -1.618502 -0.934444 -0.673334 4 53 0 1.618502 -0.934444 -0.673334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.030000 0.000000 3 I 2.030000 3.237007 0.000000 4 I 2.030000 3.237007 3.237005 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry I3N Framework group CS[SG(IN),X(I2)] Deg. of freedom 4 Full point group CS NOp 2 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 0.759147 0.000001 0.000000 2 53 0 -0.033422 1.868887 0.000000 3 53 0 -0.033422 -0.934443 1.618502 4 53 0 -0.033422 -0.934443 -1.618502 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7505688 0.7505677 0.3800732 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 62.3509019541 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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. 2 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. ExpMin= 1.05D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. 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. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (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") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1161082. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -88.7762530956 A.U. after 13 cycles NFock= 13 Conv=0.77D-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 2 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=1137047. 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 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.80D-15 8.33D-09 XBig12= 8.74D+01 4.82D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.80D-15 8.33D-09 XBig12= 7.50D+00 9.13D-01. 12 vectors produced by pass 2 Test12= 2.80D-15 8.33D-09 XBig12= 2.63D-01 1.81D-01. 12 vectors produced by pass 3 Test12= 2.80D-15 8.33D-09 XBig12= 2.03D-03 1.30D-02. 12 vectors produced by pass 4 Test12= 2.80D-15 8.33D-09 XBig12= 6.51D-06 8.71D-04. 12 vectors produced by pass 5 Test12= 2.80D-15 8.33D-09 XBig12= 1.51D-08 3.27D-05. 3 vectors produced by pass 6 Test12= 2.80D-15 8.33D-09 XBig12= 7.91D-12 8.33D-07. 1 vectors produced by pass 7 Test12= 2.80D-15 8.33D-09 XBig12= 5.16D-15 2.54D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 76 with 12 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 (A') (A') (A") (A') (A') (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.44321 -0.94240 -0.71523 -0.71521 -0.62532 Alpha occ. eigenvalues -- -0.44590 -0.44590 -0.40896 -0.31513 -0.31511 Alpha occ. eigenvalues -- -0.27221 -0.27221 -0.25853 -0.25496 Alpha virt. eigenvalues -- -0.14331 -0.06043 -0.06042 0.32500 0.32501 Alpha virt. eigenvalues -- 0.33980 0.37704 0.37708 0.40386 0.40388 Alpha virt. eigenvalues -- 0.40916 0.43010 0.69756 0.76737 0.76738 Alpha virt. eigenvalues -- 1.07738 1.59123 1.59123 1.65848 1.73843 Alpha virt. eigenvalues -- 1.73844 8.47638 10.51381 10.51384 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.871212 0.054397 0.054344 0.054344 2 I 0.054397 6.841923 -0.120552 -0.120552 3 I 0.054344 -0.120552 6.842024 -0.120572 4 I 0.054344 -0.120552 -0.120572 6.842024 Mulliken charges: 1 1 N -1.034297 2 I 0.344785 3 I 0.344756 4 I 0.344756 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -1.034297 2 I 0.344785 3 I 0.344756 4 I 0.344756 APT charges: 1 1 N 0.166000 2 I -0.055149 3 I -0.055425 4 I -0.055425 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.166000 2 I -0.055149 3 I -0.055425 4 I -0.055425 Electronic spatial extent (au): = 420.2773 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8615 Y= 0.0000 Z= 0.0000 Tot= 1.8615 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.0387 YY= -62.7283 ZZ= -62.7281 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5404 YY= 1.7701 ZZ= 1.7703 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.0664 YYY= 13.0561 ZZZ= 0.0000 XYY= -10.9720 XXY= -0.0007 XXZ= 0.0000 XZZ= -10.9722 YZZ= -13.0557 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -136.0470 YYYY= -684.3838 ZZZZ= -684.3743 XXXY= 0.0018 XXXZ= 0.0000 YYYX= -13.8951 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -144.6892 XXZZ= -144.6883 YYZZ= -228.1303 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 13.8986 N-N= 6.235090195411D+01 E-N=-3.176540612106D+02 KE= 6.418261110054D+01 Symmetry A' KE= 5.792820811718D+01 Symmetry A" KE= 6.254402983357D+00 Exact polarizability: 16.135 0.000 67.767 0.000 0.000 67.775 Approx polarizability: 28.661 0.002 89.954 0.000 0.000 89.966 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: alexgs_ni3_opt_thurs Storage needed: 4538 in NPA, 5920 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99992 -14.33957 2 N 1 S Val( 2S) 1.78076 -0.81790 3 N 1 S Ryd( 3S) 0.00058 1.04907 4 N 1 px Val( 2p) 1.62717 -0.33260 5 N 1 px Ryd( 3p) 0.00120 0.68404 6 N 1 py Val( 2p) 1.31600 -0.33553 7 N 1 py Ryd( 3p) 0.00099 0.84128 8 N 1 pz Val( 2p) 1.31598 -0.33553 9 N 1 pz Ryd( 3p) 0.00100 0.84127 10 N 1 dxy Ryd( 3d) 0.00374 1.65379 11 N 1 dxz Ryd( 3d) 0.00374 1.65380 12 N 1 dyz Ryd( 3d) 0.00135 1.64455 13 N 1 dx2y2 Ryd( 3d) 0.00257 1.63533 14 N 1 dz2 Ryd( 3d) 0.00176 1.64147 15 I 2 S Val( 5S) 1.91737 -0.65486 16 I 2 S Ryd( 6S) 0.00071 9.64140 17 I 2 px Val( 5p) 1.79726 -0.28070 18 I 2 px Ryd( 6p) 0.00216 0.38484 19 I 2 py Val( 5p) 0.93603 -0.24270 20 I 2 py Ryd( 6p) 0.00373 0.48230 21 I 2 pz Val( 5p) 1.98872 -0.29519 22 I 2 pz Ryd( 6p) 0.00174 0.41324 23 I 3 S Val( 5S) 1.91739 -0.65488 24 I 3 S Ryd( 6S) 0.00071 9.64139 25 I 3 px Val( 5p) 1.79722 -0.28070 26 I 3 px Ryd( 6p) 0.00216 0.38486 27 I 3 py Val( 5p) 1.72561 -0.28211 28 I 3 py Ryd( 6p) 0.00224 0.43039 29 I 3 pz Val( 5p) 1.19920 -0.25584 30 I 3 pz Ryd( 6p) 0.00323 0.46500 31 I 4 S Val( 5S) 1.91739 -0.65488 32 I 4 S Ryd( 6S) 0.00071 9.64139 33 I 4 px Val( 5p) 1.79722 -0.28070 34 I 4 px Ryd( 6p) 0.00216 0.38486 35 I 4 py Val( 5p) 1.72561 -0.28211 36 I 4 py Ryd( 6p) 0.00224 0.43039 37 I 4 pz Val( 5p) 1.19920 -0.25584 38 I 4 pz Ryd( 6p) 0.00323 0.46500 [138 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.05675 1.99992 6.03991 0.01692 8.05675 I 2 0.35227 46.00000 6.63938 0.00834 52.64773 I 3 0.35224 46.00000 6.63942 0.00834 52.64776 I 4 0.35224 46.00000 6.63942 0.00834 52.64776 ======================================================================= * Total * 0.00000 139.99992 25.95814 0.04194 166.00000 Natural Population -------------------------------------------------------- Effective Core 138.00000 Core 1.99992 ( 99.9959% of 2) Valence 25.95814 ( 99.8390% of 26) Natural Minimal Basis 165.95806 ( 99.9747% of 166) Natural Rydberg Basis 0.04194 ( 0.0253% of 166) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.78)2p( 4.26)3d( 0.01) I 2 [core]5S( 1.92)5p( 4.72)6p( 0.01) I 3 [core]5S( 1.92)5p( 4.72)6p( 0.01) I 4 [core]5S( 1.92)5p( 4.72)6p( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 165.88762 0.11238 1 3 0 10 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 138.00000 Core 1.99992 ( 99.996% of 2) Valence Lewis 25.88770 ( 99.568% of 26) ================== ============================ Total Lewis 165.88762 ( 99.932% of 166) ----------------------------------------------------- Valence non-Lewis 0.09784 ( 0.059% of 166) Rydberg non-Lewis 0.01454 ( 0.009% of 166) ================== ============================ Total non-Lewis 0.11238 ( 0.068% of 166) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99712) BD ( 1) N 1 - I 2 ( 67.10%) 0.8192* N 1 s( 12.32%)p 7.10( 87.47%)d 0.02( 0.21%) 0.0000 0.3510 0.0011 -0.4583 0.0094 0.8152 0.0025 0.0000 0.0000 -0.0417 0.0000 0.0000 -0.0022 -0.0193 ( 32.90%) 0.5736* I 2 s( 5.71%)p16.51( 94.29%) 0.2372 0.0292 0.3785 -0.0366 -0.8908 0.0693 0.0000 0.0000 2. (1.99712) BD ( 1) N 1 - I 3 ( 67.10%) 0.8191* N 1 s( 12.32%)p 7.10( 87.47%)d 0.02( 0.21%) 0.0000 -0.3509 -0.0011 0.4583 -0.0094 0.4076 0.0013 -0.7060 -0.0022 -0.0208 0.0361 0.0155 -0.0112 -0.0039 ( 32.90%) 0.5736* I 3 s( 5.71%)p16.51( 94.29%) -0.2372 -0.0293 -0.3786 0.0366 -0.4453 0.0347 0.7714 -0.0601 3. (1.99712) BD ( 1) N 1 - I 4 ( 67.10%) 0.8191* N 1 s( 12.32%)p 7.10( 87.47%)d 0.02( 0.21%) 0.0000 -0.3509 -0.0011 0.4583 -0.0094 0.4076 0.0013 0.7060 0.0022 -0.0208 -0.0361 -0.0155 -0.0112 -0.0039 ( 32.90%) 0.5736* I 4 s( 5.71%)p16.51( 94.29%) -0.2372 -0.0293 -0.3786 0.0366 -0.4453 0.0347 -0.7714 0.0601 4. (1.99992) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99862) LP ( 1) N 1 s( 62.97%)p 0.59( 36.91%)d 0.00( 0.11%) 0.0000 0.7936 0.0000 0.6074 0.0131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0293 0.0169 6. (1.99967) LP ( 1) I 2 s( 59.62%)p 0.68( 40.38%) 0.7721 -0.0022 -0.6321 -0.0025 -0.0641 -0.0144 0.0000 0.0000 7. (1.98912) LP ( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0141 8. (1.97712) LP ( 3) I 2 s( 34.75%)p 1.88( 65.25%) 0.5895 -0.0007 0.6750 0.0104 0.4436 0.0030 0.0000 0.0000 9. (1.99967) LP ( 1) I 3 s( 59.62%)p 0.68( 40.38%) 0.7722 -0.0022 -0.6320 -0.0024 0.0321 0.0072 -0.0555 -0.0124 10. (1.98913) LP ( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0004 0.0000 0.0003 0.0000 -0.8661 -0.0122 -0.4997 -0.0070 11. (1.97711) LP ( 3) I 3 s( 34.74%)p 1.88( 65.26%) 0.5894 -0.0007 0.6750 0.0105 -0.2213 -0.0015 0.3845 0.0026 12. (1.99967) LP ( 1) I 4 s( 59.62%)p 0.68( 40.38%) 0.7722 -0.0022 -0.6320 -0.0024 0.0321 0.0072 0.0555 0.0124 13. (1.98913) LP ( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0004 0.0000 0.0003 0.0000 -0.8661 -0.0122 0.4997 0.0070 14. (1.97711) LP ( 3) I 4 s( 34.74%)p 1.88( 65.26%) 0.5894 -0.0007 0.6750 0.0105 -0.2213 -0.0015 -0.3845 -0.0026 15. (0.00142) RY*( 1) N 1 s( 0.00%)p 1.00( 60.30%)d 0.66( 39.70%) 0.0000 0.0000 0.0004 0.0000 0.0001 0.0168 -0.7764 0.0000 0.0000 0.0111 0.0000 0.0000 0.3149 0.5456 16. (0.00142) RY*( 2) N 1 s( 0.00%)p 1.00( 60.32%)d 0.66( 39.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0168 0.7764 0.0000 -0.0113 -0.6299 0.0000 0.0000 17. (0.00093) RY*( 3) N 1 s( 58.17%)p 0.04( 2.49%)d 0.68( 39.34%) 0.0000 -0.0094 0.7626 -0.0192 -0.1567 0.0000 0.0005 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.5432 0.3136 18. (0.00058) RY*( 4) N 1 s( 0.00%)p 1.00( 17.74%)d 4.64( 82.26%) 0.0000 0.0000 0.0005 0.0000 0.0012 0.0272 -0.4203 0.0000 0.0000 0.7348 0.0000 0.0000 -0.2660 -0.4603 19. (0.00058) RY*( 5) N 1 s( 0.00%)p 1.00( 17.74%)d 4.64( 82.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0272 -0.4203 0.0000 0.7346 -0.5320 0.0000 0.0000 20. (0.00049) RY*( 6) N 1 s( 7.78%)p11.73( 91.23%)d 0.13( 1.00%) 0.0000 -0.0179 0.2783 0.0083 0.9551 0.0000 0.0006 0.0000 0.0000 -0.0011 0.0000 0.0000 0.0866 -0.0495 21. (0.00018) RY*( 7) N 1 s( 0.00%)p 1.00( 22.26%)d 3.49( 77.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0455 0.4696 0.0000 0.6765 0.5655 0.0000 0.0000 22. (0.00018) RY*( 8) N 1 s( 0.00%)p 1.00( 22.27%)d 3.49( 77.73%) 0.0000 0.0000 0.0002 0.0000 0.0001 0.0455 0.4697 0.0000 0.0000 0.6763 0.0000 0.0000 0.2832 0.4897 23. (0.00001) RY*( 9) N 1 s( 34.13%)p 0.19( 6.34%)d 1.74( 59.53%) 24. (0.00135) RY*( 1) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0141 0.9999 25. (0.00099) RY*( 2) I 2 s( 8.75%)p10.42( 91.25%) 0.0014 0.2959 -0.0057 0.9357 -0.0160 0.1913 0.0000 0.0000 26. (0.00056) RY*( 3) I 2 s( 26.32%)p 2.80( 73.68%) -0.0096 0.5129 -0.0377 -0.3229 0.0731 0.7911 0.0000 0.0000 27. (0.00002) RY*( 4) I 2 s( 64.85%)p 0.54( 35.15%) 28. (0.00135) RY*( 1) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0005 -0.0122 0.8658 -0.0070 0.5003 29. (0.00099) RY*( 2) I 3 s( 8.75%)p10.42( 91.25%) 0.0013 0.2959 -0.0058 0.9356 0.0080 -0.0957 -0.0138 0.1664 30. (0.00056) RY*( 3) I 3 s( 26.30%)p 2.80( 73.70%) -0.0096 0.5127 -0.0377 -0.3234 -0.0365 -0.3959 0.0633 0.6848 31. (0.00002) RY*( 4) I 3 s( 64.87%)p 0.54( 35.13%) 32. (0.00135) RY*( 1) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0005 -0.0122 0.8658 0.0070 -0.5003 33. (0.00099) RY*( 2) I 4 s( 8.75%)p10.42( 91.25%) 0.0013 0.2959 -0.0058 0.9356 0.0080 -0.0957 0.0138 -0.1664 34. (0.00056) RY*( 3) I 4 s( 26.30%)p 2.80( 73.70%) -0.0096 0.5127 -0.0377 -0.3234 -0.0365 -0.3959 -0.0633 -0.6848 35. (0.00002) RY*( 4) I 4 s( 64.87%)p 0.54( 35.13%) 36. (0.03260) BD*( 1) N 1 - I 2 ( 32.90%) 0.5736* N 1 s( 12.32%)p 7.10( 87.47%)d 0.02( 0.21%) 0.0000 -0.3510 -0.0011 0.4583 -0.0094 -0.8152 -0.0025 0.0000 0.0000 0.0417 0.0000 0.0000 0.0022 0.0193 ( 67.10%) -0.8192* I 2 s( 5.71%)p16.51( 94.29%) -0.2372 -0.0292 -0.3785 0.0366 0.8908 -0.0693 0.0000 0.0000 37. (0.03262) BD*( 1) N 1 - I 3 ( 32.90%) 0.5736* N 1 s( 12.32%)p 7.10( 87.47%)d 0.02( 0.21%) 0.0000 0.3509 0.0011 -0.4583 0.0094 -0.4076 -0.0013 0.7060 0.0022 0.0208 -0.0361 -0.0155 0.0112 0.0039 ( 67.10%) -0.8191* I 3 s( 5.71%)p16.51( 94.29%) 0.2372 0.0293 0.3786 -0.0366 0.4453 -0.0347 -0.7714 0.0601 38. (0.03262) BD*( 1) N 1 - I 4 ( 32.90%) 0.5736* N 1 s( 12.32%)p 7.10( 87.47%)d 0.02( 0.21%) 0.0000 0.3509 0.0011 -0.4583 0.0094 -0.4076 -0.0013 -0.7060 -0.0022 0.0208 0.0361 0.0155 0.0112 0.0039 ( 67.10%) -0.8191* I 4 s( 5.71%)p16.51( 94.29%) 0.2372 0.0293 0.3786 -0.0366 0.4453 -0.0347 0.7714 -0.0601 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - I 2 90.0 113.0 90.0 118.8 5.8 -- -- -- 2. BD ( 1) N 1 - I 3 37.1 229.7 40.6 222.3 5.8 -- -- -- 3. BD ( 1) N 1 - I 4 142.9 229.7 139.4 222.3 5.8 -- -- -- 5. LP ( 1) N 1 -- -- 90.0 0.0 -- -- -- -- 6. LP ( 1) I 2 -- -- 90.0 187.0 -- -- -- -- 7. LP ( 2) I 2 -- -- 0.0 0.0 -- -- -- -- 8. LP ( 3) I 2 -- -- 90.0 33.1 -- -- -- -- 9. LP ( 1) I 3 -- -- 96.1 176.5 -- -- -- -- 10. LP ( 2) I 3 -- -- 120.0 270.0 -- -- -- -- 11. LP ( 3) I 3 -- -- 61.8 342.0 -- -- -- -- 12. LP ( 1) I 4 -- -- 83.9 176.5 -- -- -- -- 13. LP ( 2) I 4 -- -- 60.0 270.0 -- -- -- -- 14. LP ( 3) I 4 -- -- 118.2 342.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 7. LP ( 2) I 2 / 16. RY*( 2) N 1 0.61 1.36 0.026 7. LP ( 2) I 2 / 37. BD*( 1) N 1 - I 3 0.61 0.27 0.011 7. LP ( 2) I 2 / 38. BD*( 1) N 1 - I 4 0.61 0.27 0.011 8. LP ( 3) I 2 / 37. BD*( 1) N 1 - I 3 1.68 0.39 0.023 8. LP ( 3) I 2 / 38. BD*( 1) N 1 - I 4 1.68 0.39 0.023 10. LP ( 2) I 3 / 36. BD*( 1) N 1 - I 2 0.61 0.27 0.011 10. LP ( 2) I 3 / 38. BD*( 1) N 1 - I 4 0.60 0.27 0.011 11. LP ( 3) I 3 / 36. BD*( 1) N 1 - I 2 1.68 0.39 0.023 11. LP ( 3) I 3 / 38. BD*( 1) N 1 - I 4 1.68 0.39 0.023 13. LP ( 2) I 4 / 36. BD*( 1) N 1 - I 2 0.61 0.27 0.011 13. LP ( 2) I 4 / 37. BD*( 1) N 1 - I 3 0.60 0.27 0.011 14. LP ( 3) I 4 / 36. BD*( 1) N 1 - I 2 1.68 0.39 0.023 14. LP ( 3) I 4 / 37. BD*( 1) N 1 - I 3 1.68 0.39 0.023 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (I3N) 1. BD ( 1) N 1 - I 2 1.99712 -0.58734 2. BD ( 1) N 1 - I 3 1.99712 -0.58733 3. BD ( 1) N 1 - I 4 1.99712 -0.58733 4. CR ( 1) N 1 1.99992 -14.33948 5. LP ( 1) N 1 1.99862 -0.59313 6. LP ( 1) I 2 1.99967 -0.52431 7. LP ( 2) I 2 1.98912 -0.29534 16(v),37(v),38(v) 8. LP ( 3) I 2 1.97712 -0.41776 37(v),38(v) 9. LP ( 1) I 3 1.99967 -0.52436 10. LP ( 2) I 3 1.98913 -0.29539 36(v),38(v) 11. LP ( 3) I 3 1.97711 -0.41773 38(v),36(v) 12. LP ( 1) I 4 1.99967 -0.52436 13. LP ( 2) I 4 1.98913 -0.29539 36(v),37(v) 14. LP ( 3) I 4 1.97711 -0.41773 37(v),36(v) 15. RY*( 1) N 1 0.00142 1.06777 16. RY*( 2) N 1 0.00142 1.06765 17. RY*( 3) N 1 0.00093 1.20394 18. RY*( 4) N 1 0.00058 1.45558 19. RY*( 5) N 1 0.00058 1.45563 20. RY*( 6) N 1 0.00049 0.72297 21. RY*( 7) N 1 0.00018 1.61812 22. RY*( 8) N 1 0.00018 1.61804 23. RY*( 9) N 1 0.00001 1.44089 24. RY*( 1) I 2 0.00135 0.41339 25. RY*( 2) I 2 0.00099 1.21530 26. RY*( 3) I 2 0.00056 3.56868 27. RY*( 4) I 2 0.00002 5.69269 28. RY*( 1) I 3 0.00135 0.41326 29. RY*( 2) I 3 0.00099 1.21564 30. RY*( 3) I 3 0.00056 3.56667 31. RY*( 4) I 3 0.00002 5.69435 32. RY*( 1) I 4 0.00135 0.41326 33. RY*( 2) I 4 0.00099 1.21564 34. RY*( 3) I 4 0.00056 3.56667 35. RY*( 4) I 4 0.00002 5.69435 36. BD*( 1) N 1 - I 2 0.03260 -0.02849 37. BD*( 1) N 1 - I 3 0.03262 -0.02850 38. BD*( 1) N 1 - I 4 0.03262 -0.02850 ------------------------------- Total Lewis 165.88762 ( 99.9323%) Valence non-Lewis 0.09784 ( 0.0589%) Rydberg non-Lewis 0.01454 ( 0.0088%) ------------------------------- Total unit 1 166.00000 (100.0000%) Charge unit 1 0.00000 2 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 --- -62.7404 -62.5631 -61.1584 0.0002 0.0003 0.0003 Low frequencies --- 133.3070 134.7570 196.1498 Diagonal vibrational polarizability: 1.3321801 1.0433703 1.0418458 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 -- 133.2783 134.7507 196.1491 Red. masses -- 104.9589 105.6771 65.3573 Frc consts -- 1.0985 1.1306 1.4816 IR Inten -- 0.2816 0.2895 1.5413 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.44 -0.01 0.43 0.00 -0.74 -0.01 0.00 2 53 0.00 0.00 0.53 0.01 0.51 0.00 0.03 0.39 0.00 3 53 -0.01 0.45 -0.24 -0.01 -0.28 -0.45 0.03 -0.19 0.34 4 53 0.01 -0.45 -0.24 -0.01 -0.28 0.45 0.03 -0.19 -0.34 4 5 6 A' A" A' Frequencies -- 397.0099 648.9397 649.6099 Red. masses -- 16.1974 14.9836 14.9691 Frc consts -- 1.5042 3.7177 3.7218 IR Inten -- 1.4880 9.6264 9.6339 Atom AN X Y Z X Y Z X Y Z 1 7 0.99 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 2 53 -0.04 0.07 0.00 0.00 0.00 0.00 0.03 -0.07 0.00 3 53 -0.04 -0.04 0.06 0.03 0.03 -0.05 -0.02 -0.02 0.03 4 53 -0.04 -0.04 -0.06 -0.03 -0.03 -0.05 -0.02 -0.02 -0.03 ------------------- - 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 -- 2404.498122404.501494748.40461 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. 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 12918.1 (Joules/Mol) 3.08750 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 191.76 193.88 282.21 571.21 933.68 (Kelvin) 934.64 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= -0.029273 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= -88.805526 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.429 14.981 85.158 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.811 Rotational 0.889 2.981 31.685 Vibrational 4.651 9.019 9.662 Vibration 1 0.613 1.920 2.898 Vibration 2 0.613 1.919 2.877 Vibration 3 0.636 1.845 2.169 Vibration 4 0.764 1.477 0.974 Q Log10(Q) Ln(Q) Total Bot 0.291337D+14 13.464396 31.002917 Total V=0 0.534006D+16 15.727546 36.214013 Vib (Bot) 0.503950D-01 -1.297612 -2.987863 Vib (Bot) 1 0.152835D+01 0.184223 0.424188 Vib (Bot) 2 0.151108D+01 0.179286 0.412822 Vib (Bot) 3 0.101803D+01 0.007762 0.017872 Vib (Bot) 4 0.449927D+00 -0.346858 -0.798669 Vib (V=0) 0.923715D+01 0.965538 2.223234 Vib (V=0) 1 0.210806D+01 0.323883 0.745767 Vib (V=0) 2 0.209165D+01 0.320489 0.737953 Vib (V=0) 3 0.163419D+01 0.213303 0.491148 Vib (V=0) 4 0.117263D+01 0.069162 0.159251 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308222D+09 8.488863 19.546329 Rotational 0.187562D+07 6.273145 14.444450 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 -0.000225125 0.013561339 2 53 0.000000000 0.064843986 -0.004714335 3 53 -0.056428134 -0.032309431 -0.004423502 4 53 0.056428134 -0.032309431 -0.004423502 ------------------------------------------------------------------- Cartesian Forces: Max 0.064843986 RMS 0.032794982 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 0.20686 Y1 0.00000 0.20747 Z1 0.00000 -0.00023 0.07319 X2 -0.00938 0.00000 0.00000 0.02260 Y2 0.00000 -0.12640 0.03559 0.00000 0.19165 Z2 0.00000 0.06097 -0.02463 0.00000 -0.04875 X3 -0.09874 -0.05075 -0.03014 -0.00661 -0.01661 Y3 -0.05063 -0.04054 -0.01768 -0.02829 -0.03263 Z3 -0.05213 -0.03037 -0.02428 0.00329 0.00658 X4 -0.09874 0.05075 0.03014 -0.00661 0.01661 Y4 0.05063 -0.04054 -0.01768 0.02829 -0.03263 Z4 0.05213 -0.03037 -0.02428 -0.00329 0.00658 Z2 X3 Y3 Z3 X4 Z2 0.01346 X3 -0.00403 0.15083 Y3 -0.00611 0.07314 0.06690 Z3 0.00558 0.04150 0.02418 0.01316 X4 0.00403 -0.04548 0.00578 0.00734 0.15083 Y4 -0.00611 -0.00578 0.00627 -0.00038 -0.07314 Z4 0.00558 -0.00734 -0.00038 0.00554 -0.04150 Y4 Z4 Y4 0.06690 Z4 0.02418 0.01316 ITU= 0 Eigenvalues --- 0.07059 0.07187 0.07379 0.28100 0.36600 Eigenvalues --- 0.36670 Quadratic step=5.358D-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 1.68D-11 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.93D-32 for atom 2. 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 -0.00023 0.00000 -0.00174 -0.00174 -0.00174 Z1 0.22532 0.01356 0.00000 -0.02065 -0.02065 0.20466 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.53168 0.06484 0.00000 0.17225 0.17225 3.70393 Z2 -1.27242 -0.00471 0.00000 0.00639 0.00639 -1.26603 X3 -3.05853 -0.05643 0.00000 -0.15046 -0.15046 -3.20899 Y3 -1.76584 -0.03231 0.00000 -0.08525 -0.08525 -1.85110 Z3 -1.27242 -0.00442 0.00000 0.00713 0.00713 -1.26529 X4 3.05853 0.05643 0.00000 0.15046 0.15046 3.20899 Y4 -1.76584 -0.03231 0.00000 -0.08525 -0.08525 -1.85110 Z4 -1.27242 -0.00442 0.00000 0.00713 0.00713 -1.26529 Item Value Threshold Converged? Maximum Force 0.064844 0.000450 NO RMS Force 0.032795 0.000300 NO Maximum Displacement 0.172249 0.001800 NO RMS Displacement 0.086629 0.001200 NO Predicted change in Energy=-2.239347D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-033|Freq|RB3LYP|Gen|I3N1|AG7017|16-May- 2019|0||# freq b3lyp/gen pop=nbo geom=connectivity gfinput pseudo=read ||alexgs_ni3_opt_thurs||0,1|N,0.,0.,0.119234|I,0.,1.86888624,-0.673334 11|I,-1.61850239,-0.93444412,-0.67333411|I,1.61850239,-0.93444412,-0.6 7333411||Version=EM64W-G09RevD.01|State=1-A'|HF=-88.7762531|RMSD=7.713 e-009|RMSF=3.279e-002|ZeroPoint=0.0049202|Thermal=0.0102446|Dipole=0., -0.0000184,-0.7323804|DipoleDeriv=0.3415144,0.,0.,0.,0.3419407,0.00013 92,0.,0.0001747,-0.1854566,0.1015823,0.,0.,0.,-0.3288796,0.1539516,0., 0.2342492,0.0618494,-0.2215483,-0.1865208,-0.1334162,-0.1869919,-0.006 5306,-0.0770454,-0.2032502,-0.117212,0.0618036,-0.2215483,0.1865208,0. 1334162,0.1869919,-0.0065306,-0.0770454,0.2032502,-0.117212,0.0618036| Polar=67.7754665,0.,67.7673755,0.,-0.0000854,16.134952|PG=CS [SG(I1N1) ,X(I2)]|NImag=0||0.20686418,0.,0.20746852,0.,-0.00022689,0.07318799,-0 .00937630,0.,0.,0.02260210,0.,-0.12639615,0.03558765,0.,0.19165253,0., 0.06097236,-0.02462507,0.,-0.04874629,0.01346355,-0.09874394,-0.050750 48,-0.03013928,-0.00661290,-0.01661056,-0.00402670,0.15083461,-0.05062 606,-0.04053618,-0.01768038,-0.02828916,-0.03262819,-0.00611303,0.0731 3813,0.06689635,-0.05213015,-0.03037273,-0.02428146,0.00328820,0.00657 932,0.00558076,0.04150396,0.02417810,0.01315601,-0.09874394,0.05075048 ,0.03013928,-0.00661290,0.01661056,0.00402670,-0.04547777,0.00577709,0 .00733799,0.15083461,0.05062606,-0.04053618,-0.01768038,0.02828916,-0. 03262819,-0.00611303,-0.00577709,0.00626803,-0.00038468,-0.07313813,0. 06689635,0.05213015,-0.03037273,-0.02428146,-0.00328820,0.00657932,0.0 0558076,-0.00733799,-0.00038468,0.00554469,-0.04150396,0.02417810,0.01 315601||0.,0.00022512,-0.01356134,0.,-0.06484399,0.00471434,0.05642813 ,0.03230943,0.00442350,-0.05642813,0.03230943,0.00442350|||@ THE BEST WAY TO CONVINCE A FOOL THAT HE IS WRONG IS TO LET HIM HAVE HIS OWN WAY. JOSH BILLINGS Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 14:11:49 2019.