Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7568. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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=H:\2ND YEAR\LABS\COMPUTATIONAL\New folder\JH3416_NI3_OPTv3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/gen pop=nbo geom=connectivity gfinput integral=grid=ultra fine 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=-5,75=-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; ---------------------- NI3 OPTMISATION + FREQ ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.75915 I 1.6185 -0.93444 -0.03342 I -1.6185 -0.93444 -0.03342 I 0. 1.86889 -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 1.618503 -0.934443 -0.033422 3 53 0 -1.618503 -0.934443 -0.033422 4 53 0 0.000000 1.868886 -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 62.3509116762 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. ExpMin= 1.05D-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 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 (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 of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1163618. 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) = -88.7761935905 A.U. after 12 cycles NFock= 12 Conv=0.52D-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=1138247. 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= 5.03D-01 3.51D-01. 9 vectors produced by pass 3 Test12= 3.73D-15 1.11D-08 XBig12= 4.12D-03 2.03D-02. 9 vectors produced by pass 4 Test12= 3.73D-15 1.11D-08 XBig12= 1.22D-05 1.31D-03. 9 vectors produced by pass 5 Test12= 3.73D-15 1.11D-08 XBig12= 2.21D-08 3.99D-05. 4 vectors produced by pass 6 Test12= 3.73D-15 1.11D-08 XBig12= 2.96D-11 1.45D-06. 3 vectors produced by pass 7 Test12= 3.73D-15 1.11D-08 XBig12= 1.46D-13 1.28D-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 -- -14.44322 -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 -0.06043 -0.06043 0.32500 0.32500 Alpha virt. eigenvalues -- 0.33981 0.37706 0.37706 0.40389 0.40389 Alpha virt. eigenvalues -- 0.40915 0.43009 0.69754 0.76737 0.76737 Alpha virt. eigenvalues -- 1.07737 1.59123 1.59123 1.65847 1.73843 Alpha virt. eigenvalues -- 1.73843 8.47638 10.51382 10.51382 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.871218 0.054359 0.054359 0.054359 2 I 0.054359 6.841987 -0.120556 -0.120556 3 I 0.054359 -0.120556 6.841987 -0.120556 4 I 0.054359 -0.120556 -0.120556 6.841987 Mulliken charges: 1 1 N -1.034295 2 I 0.344765 3 I 0.344765 4 I 0.344765 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -1.034295 2 I 0.344765 3 I 0.344765 4 I 0.344765 APT charges: 1 1 N 0.165795 2 I -0.055243 3 I -0.055259 4 I -0.055259 Sum of APT charges = 0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.165795 2 I -0.055243 3 I -0.055259 4 I -0.055259 Electronic spatial extent (au): = 420.2784 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8616 Tot= 1.8616 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.7287 YY= -62.7287 ZZ= -68.0394 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7702 YY= 1.7702 ZZ= -3.5405 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 13.0554 ZZZ= -10.0665 XYY= 0.0000 XXY= -13.0554 XXZ= -10.9725 XZZ= 0.0000 YZZ= 0.0000 YYZ= -10.9725 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -684.3870 YYYY= -684.3870 ZZZZ= -136.0498 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -13.8980 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -228.1290 XXZZ= -144.6909 YYZZ= -144.6909 XXYZ= 13.8980 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.235091167622D+01 E-N=-3.176538930878D+02 KE= 6.418255194605D+01 Symmetry A' KE= 5.792812584295D+01 Symmetry A" KE= 6.254426103107D+00 Exact polarizability: 67.771 0.000 67.769 0.000 0.000 16.135 Approx polarizability: 89.961 0.000 89.961 0.000 0.000 28.661 ******************************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: NI3 OPTMISATION + FREQ 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) 1.78077 -0.81790 3 N 1 S Ryd( 3S) 0.00058 1.04906 4 N 1 px Val( 2p) 1.31599 -0.33554 5 N 1 px Ryd( 3p) 0.00100 0.84127 6 N 1 py Val( 2p) 1.31599 -0.33554 7 N 1 py Ryd( 3p) 0.00100 0.84127 8 N 1 pz Val( 2p) 1.62715 -0.33261 9 N 1 pz Ryd( 3p) 0.00120 0.68403 10 N 1 dxy Ryd( 3d) 0.00135 1.64454 11 N 1 dxz Ryd( 3d) 0.00374 1.65379 12 N 1 dyz Ryd( 3d) 0.00374 1.65379 13 N 1 dx2y2 Ryd( 3d) 0.00135 1.64454 14 N 1 dz2 Ryd( 3d) 0.00297 1.63225 15 I 2 S Val( 5S) 1.91738 -0.65487 16 I 2 S Ryd( 6S) 0.00071 9.64139 17 I 2 px Val( 5p) 1.98873 -0.29522 18 I 2 px Ryd( 6p) 0.00174 0.41315 19 I 2 py Val( 5p) 0.93605 -0.24271 20 I 2 py Ryd( 6p) 0.00373 0.48228 21 I 2 pz Val( 5p) 1.79725 -0.28070 22 I 2 pz Ryd( 6p) 0.00216 0.38487 23 I 3 S Val( 5S) 1.91738 -0.65487 24 I 3 S Ryd( 6S) 0.00071 9.64139 25 I 3 px Val( 5p) 1.19922 -0.25584 26 I 3 px Ryd( 6p) 0.00323 0.46500 27 I 3 py Val( 5p) 1.72556 -0.28210 28 I 3 py Ryd( 6p) 0.00224 0.43043 29 I 3 pz Val( 5p) 1.79725 -0.28070 30 I 3 pz Ryd( 6p) 0.00216 0.38487 31 I 4 S Val( 5S) 1.91738 -0.65487 32 I 4 S Ryd( 6S) 0.00071 9.64139 33 I 4 px Val( 5p) 1.19922 -0.25584 34 I 4 px Ryd( 6p) 0.00323 0.46500 35 I 4 py Val( 5p) 1.72556 -0.28210 36 I 4 py Ryd( 6p) 0.00224 0.43043 37 I 4 pz Val( 5p) 1.79725 -0.28070 38 I 4 pz Ryd( 6p) 0.00216 0.38487 [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 0.35225 46.00000 6.63941 0.00834 52.64775 I 3 0.35225 46.00000 6.63941 0.00834 52.64775 I 4 0.35225 46.00000 6.63941 0.00834 52.64775 ======================================================================= * 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%) 0.8191* N 1 s( 12.32%)p 7.10( 87.47%)d 0.02( 0.21%) 0.0000 0.3509 0.0011 0.0000 0.0000 0.8152 0.0025 -0.4583 0.0094 0.0000 0.0000 -0.0417 -0.0179 0.0078 ( 32.90%) 0.5736* I 2 s( 5.71%)p16.51( 94.29%) 0.2372 0.0292 0.0000 0.0000 -0.8908 0.0693 0.3785 -0.0366 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 0.7060 0.0022 -0.4076 -0.0013 -0.4583 0.0094 -0.0155 -0.0361 0.0208 0.0089 0.0078 ( 32.90%) 0.5736* I 3 s( 5.71%)p16.51( 94.29%) 0.2372 0.0292 -0.7714 0.0601 0.4454 -0.0347 0.3785 -0.0366 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 0.7060 0.0022 0.4076 0.0013 0.4583 -0.0094 -0.0155 -0.0361 -0.0208 -0.0089 -0.0078 ( 32.90%) 0.5736* I 4 s( 5.71%)p16.51( 94.29%) -0.2372 -0.0292 -0.7714 0.0601 -0.4454 0.0347 -0.3785 0.0366 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( 62.98%)p 0.59( 36.91%)d 0.00( 0.11%) 0.0000 0.7936 0.0000 0.0000 0.0000 0.0000 0.0000 0.6074 0.0131 0.0000 0.0000 0.0000 0.0000 -0.0338 6. (1.99967) LP ( 1) I 2 s( 59.62%)p 0.68( 40.38%) 0.7722 -0.0022 0.0000 0.0000 -0.0641 -0.0144 -0.6320 -0.0024 7. (1.98912) LP ( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 0.0141 0.0000 0.0000 0.0000 0.0000 8. (1.97711) LP ( 3) I 2 s( 34.74%)p 1.88( 65.26%) 0.5894 -0.0007 0.0000 0.0000 0.4436 0.0030 0.6750 0.0105 9. (1.99967) LP ( 1) I 3 s( 59.62%)p 0.68( 40.38%) 0.7722 -0.0022 -0.0555 -0.0124 0.0320 0.0072 -0.6320 -0.0024 10. (1.98912) LP ( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.0070 0.8659 0.0122 0.0000 0.0000 11. (1.97711) LP ( 3) I 3 s( 34.74%)p 1.88( 65.26%) 0.5894 -0.0007 0.3842 0.0026 -0.2218 -0.0015 0.6750 0.0105 12. (1.99967) LP ( 1) I 4 s( 59.62%)p 0.68( 40.38%) 0.7722 -0.0022 0.0555 0.0124 0.0320 0.0072 -0.6320 -0.0024 13. (1.98912) LP ( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 -0.0070 0.8659 0.0122 0.0000 0.0000 14. (1.97711) LP ( 3) I 4 s( 34.74%)p 1.88( 65.26%) 0.5894 -0.0007 -0.3842 -0.0026 -0.2218 -0.0015 0.6750 0.0105 15. (0.00142) RY*( 1) N 1 s( 0.00%)p 1.00( 60.31%)d 0.66( 39.69%) 0.0000 0.0000 0.0000 -0.0168 0.7764 0.0000 0.0000 0.0000 0.0000 -0.6299 -0.0112 0.0000 0.0000 0.0000 16. (0.00142) RY*( 2) N 1 s( 0.00%)p 1.00( 60.31%)d 0.66( 39.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0168 0.7764 0.0000 0.0000 0.0000 0.0000 -0.0112 -0.6299 0.0000 17. (0.00093) RY*( 3) N 1 s( 58.16%)p 0.04( 2.51%)d 0.68( 39.34%) 0.0000 -0.0094 0.7626 0.0000 0.0000 0.0000 0.0000 -0.0192 -0.1571 0.0000 0.0000 0.0000 0.0000 -0.6272 18. (0.00058) RY*( 4) N 1 s( 0.00%)p 1.00( 17.74%)d 4.64( 82.26%) 0.0000 0.0000 0.0000 0.0272 -0.4203 0.0000 0.0000 0.0000 0.0000 -0.5318 0.7347 0.0000 0.0000 0.0000 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 -0.0272 0.4203 0.0000 0.0000 0.0000 0.0000 -0.7347 0.5318 0.0000 20. (0.00049) RY*( 6) N 1 s( 7.79%)p11.71( 91.22%)d 0.13( 0.99%) 0.0000 -0.0179 0.2785 0.0000 0.0000 0.0000 0.0000 0.0083 0.9551 0.0000 0.0000 0.0000 0.0000 0.0994 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 0.0455 0.4696 0.0000 0.0000 0.0000 0.0000 0.6764 0.5656 0.0000 22. (0.00018) RY*( 8) N 1 s( 0.00%)p 1.00( 22.26%)d 3.49( 77.74%) 0.0000 0.0000 0.0000 0.0455 0.4696 0.0000 0.0000 0.0000 0.0000 0.5656 0.6764 0.0000 0.0000 0.0000 23. (0.00001) RY*( 9) N 1 s( 34.13%)p 0.19( 6.33%)d 1.74( 59.54%) 24. (0.00135) RY*( 1) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0141 0.9999 0.0000 0.0000 0.0000 0.0000 25. (0.00099) RY*( 2) I 2 s( 8.75%)p10.43( 91.25%) 0.0013 0.2958 0.0000 0.0000 -0.0160 0.1914 -0.0058 0.9357 26. (0.00056) RY*( 3) I 2 s( 26.32%)p 2.80( 73.68%) -0.0096 0.5130 0.0000 0.0000 0.0731 0.7911 -0.0377 -0.3229 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 -0.0070 0.5000 -0.0122 0.8659 0.0000 0.0000 29. (0.00099) RY*( 2) I 3 s( 8.75%)p10.43( 91.25%) 0.0013 0.2958 -0.0138 0.1657 0.0080 -0.0957 -0.0058 0.9357 30. (0.00056) RY*( 3) I 3 s( 26.32%)p 2.80( 73.68%) -0.0096 0.5130 0.0633 0.6851 -0.0366 -0.3955 -0.0377 -0.3229 31. (0.00002) RY*( 4) I 3 s( 64.85%)p 0.54( 35.15%) 32. (0.00135) RY*( 1) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0070 -0.5000 -0.0122 0.8659 0.0000 0.0000 33. (0.00099) RY*( 2) I 4 s( 8.75%)p10.43( 91.25%) 0.0013 0.2958 0.0138 -0.1657 0.0080 -0.0957 -0.0058 0.9357 34. (0.00056) RY*( 3) I 4 s( 26.32%)p 2.80( 73.68%) -0.0096 0.5130 -0.0633 -0.6851 -0.0366 -0.3955 -0.0377 -0.3229 35. (0.00002) RY*( 4) I 4 s( 64.85%)p 0.54( 35.15%) 36. (0.03261) 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 -0.3509 -0.0011 0.0000 0.0000 -0.8152 -0.0025 0.4583 -0.0094 0.0000 0.0000 0.0417 0.0179 -0.0078 ( 67.10%) -0.8191* I 2 s( 5.71%)p16.51( 94.29%) -0.2372 -0.0292 0.0000 0.0000 0.8908 -0.0693 -0.3785 0.0366 37. (0.03261) 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 -0.7060 -0.0022 0.4076 0.0013 0.4583 -0.0094 0.0155 0.0361 -0.0208 -0.0089 -0.0078 ( 67.10%) -0.8191* I 3 s( 5.71%)p16.51( 94.29%) -0.2372 -0.0292 0.7714 -0.0601 -0.4454 0.0347 -0.3785 0.0366 38. (0.03261) 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 -0.7060 -0.0022 -0.4076 -0.0013 -0.4583 0.0094 0.0155 0.0361 0.0208 0.0089 0.0078 ( 67.10%) -0.8191* I 4 s( 5.71%)p16.51( 94.29%) 0.2372 0.0292 0.7714 -0.0601 0.4454 -0.0347 0.3785 -0.0366 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 2 113.0 90.0 118.8 90.0 5.8 -- -- -- 2. BD ( 1) N 1 - I 3 113.0 330.0 118.8 330.0 5.8 -- -- -- 3. BD ( 1) N 1 - I 4 113.0 210.0 118.8 210.0 5.8 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 6. LP ( 1) I 2 -- -- 173.0 270.0 -- -- -- -- 7. LP ( 2) I 2 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 3) I 2 -- -- 33.1 90.0 -- -- -- -- 9. LP ( 1) I 3 -- -- 173.0 150.0 -- -- -- -- 10. LP ( 2) I 3 -- -- 90.0 60.0 -- -- -- -- 11. LP ( 3) I 3 -- -- 33.1 330.0 -- -- -- -- 12. LP ( 1) I 4 -- -- 173.0 30.0 -- -- -- -- 13. LP ( 2) I 4 -- -- 90.0 120.0 -- -- -- -- 14. LP ( 3) I 4 -- -- 33.1 210.0 -- -- -- -- 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 / 15. RY*( 1) 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 0.61 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 0.61 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 -0.58734 3. BD ( 1) N 1 - I 4 1.99712 -0.58734 4. CR ( 1) N 1 1.99992 -14.33948 5. LP ( 1) N 1 1.99862 -0.59314 6. LP ( 1) I 2 1.99967 -0.52434 7. LP ( 2) I 2 1.98912 -0.29538 15(v),37(v),38(v) 8. LP ( 3) I 2 1.97711 -0.41773 37(v),38(v) 9. LP ( 1) I 3 1.99967 -0.52434 10. LP ( 2) I 3 1.98912 -0.29538 36(v),38(v) 11. LP ( 3) I 3 1.97711 -0.41773 36(v),38(v) 12. LP ( 1) I 4 1.99967 -0.52434 13. LP ( 2) I 4 1.98912 -0.29538 36(v),37(v) 14. LP ( 3) I 4 1.97711 -0.41773 36(v),37(v) 15. RY*( 1) N 1 0.00142 1.06770 16. RY*( 2) N 1 0.00142 1.06770 17. RY*( 3) N 1 0.00093 1.20388 18. RY*( 4) N 1 0.00058 1.45560 19. RY*( 5) N 1 0.00058 1.45560 20. RY*( 6) N 1 0.00049 0.72295 21. RY*( 7) N 1 0.00018 1.61808 22. RY*( 8) N 1 0.00018 1.61808 23. RY*( 9) N 1 0.00001 1.44095 24. RY*( 1) I 2 0.00135 0.41330 25. RY*( 2) I 2 0.00099 1.21471 26. RY*( 3) I 2 0.00056 3.56929 27. RY*( 4) I 2 0.00002 5.69267 28. RY*( 1) I 3 0.00135 0.41330 29. RY*( 2) I 3 0.00099 1.21471 30. RY*( 3) I 3 0.00056 3.56929 31. RY*( 4) I 3 0.00002 5.69267 32. RY*( 1) I 4 0.00135 0.41330 33. RY*( 2) I 4 0.00099 1.21471 34. RY*( 3) I 4 0.00056 3.56929 35. RY*( 4) I 4 0.00002 5.69267 36. BD*( 1) N 1 - I 2 0.03261 -0.02850 37. BD*( 1) N 1 - I 3 0.03261 -0.02850 38. BD*( 1) N 1 - I 4 0.03261 -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 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 --- -63.3725 -63.3698 -61.9250 -0.0012 0.0005 0.0042 Low frequencies --- 133.9842 133.9844 195.0370 Diagonal vibrational polarizability: 1.0435878 1.0432823 1.3535091 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 -- 133.9736 133.9738 195.0370 Red. masses -- 105.3213 105.3219 64.4735 Frc consts -- 1.1138 1.1138 1.4450 IR Inten -- 0.2854 0.2854 1.5565 Atom AN X Y Z X Y Z X Y Z 1 7 -0.44 0.00 0.00 0.00 0.44 0.00 0.00 0.00 -0.74 2 53 0.53 0.00 0.00 0.00 0.50 0.01 0.00 0.39 0.03 3 53 -0.24 0.45 -0.01 -0.45 -0.28 -0.01 0.33 -0.19 0.03 4 53 -0.24 -0.45 0.01 0.45 -0.28 -0.01 -0.33 -0.19 0.03 4 5 6 A1 E E Frequencies -- 395.8541 648.2005 648.2107 Red. masses -- 16.2525 14.9763 14.9763 Frc consts -- 1.5005 3.7074 3.7075 IR Inten -- 1.4696 9.6136 9.6081 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 -- 2404.499002404.499004748.40301 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 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 12891.3 (Joules/Mol) 3.08108 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 192.76 192.76 280.61 569.55 932.61 (Kelvin) 932.63 Zero-point correction= 0.004910 (Hartree/Particle) Thermal correction to Energy= 0.010238 Thermal correction to Enthalpy= 0.011183 Thermal correction to Gibbs Free Energy= -0.028250 Sum of electronic and zero-point Energies= -88.771284 Sum of electronic and thermal Energies= -88.765955 Sum of electronic and thermal Enthalpies= -88.765011 Sum of electronic and thermal Free Energies= -88.804444 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.425 14.989 82.994 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.811 Rotational 0.889 2.981 29.502 Vibrational 4.647 9.028 9.681 Vibration 1 0.613 1.919 2.888 Vibration 2 0.613 1.919 2.888 Vibration 3 0.636 1.847 2.179 Vibration 4 0.763 1.479 0.978 Q Log10(Q) Ln(Q) Total Bot 0.986873D+13 12.994261 29.920392 Total V=0 0.178941D+16 15.252709 35.120660 Vib (Bot) 0.512124D-01 -1.290625 -2.971774 Vib (Bot) 1 0.152015D+01 0.181885 0.418806 Vib (Bot) 2 0.152014D+01 0.181884 0.418805 Vib (Bot) 3 0.102426D+01 0.010412 0.023974 Vib (Bot) 4 0.451620D+00 -0.345227 -0.794914 Vib (V=0) 0.928586D+01 0.967822 2.228493 Vib (V=0) 1 0.210026D+01 0.322274 0.742063 Vib (V=0) 2 0.210026D+01 0.322273 0.742062 Vib (V=0) 3 0.163979D+01 0.214788 0.494567 Vib (V=0) 4 0.117377D+01 0.069581 0.160217 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 0.013143416 2 53 0.056282523 -0.032494730 -0.004381139 3 53 -0.056282523 -0.032494730 -0.004381139 4 53 0.000000000 0.064989460 -0.004381139 ------------------------------------------------------------------- Cartesian Forces: Max 0.064989460 RMS 0.032788746 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 0.20644 Y1 0.00000 0.20643 Z1 0.00000 0.00000 0.07254 X2 -0.09794 0.05046 0.03069 0.15014 Y2 0.05046 -0.03968 -0.01772 -0.07290 0.06596 Z2 0.05276 -0.03046 -0.02418 -0.04209 0.02430 X3 -0.09794 -0.05046 -0.03069 -0.04554 -0.00581 Y3 -0.05046 -0.03968 -0.01772 0.00581 0.00630 Z3 -0.05276 -0.03046 -0.02418 0.00736 -0.00042 X4 -0.01055 0.00000 0.00000 -0.00666 0.02826 Y4 0.00000 -0.12707 0.03544 0.01664 -0.03258 Z4 0.00000 0.06092 -0.02418 0.00404 -0.00616 Z2 X3 Y3 Z3 X4 Z2 0.01301 X3 -0.00736 0.15014 Y3 -0.00042 0.07290 0.06596 Z3 0.00558 0.04209 0.02430 0.01301 X4 -0.00331 -0.00666 -0.02826 0.00331 0.02387 Y4 0.00658 -0.01664 -0.03258 0.00658 0.00000 Z4 0.00558 -0.00404 -0.00616 0.00558 0.00000 Y4 Z4 Y4 0.19224 Z4 -0.04860 0.01301 ITU= 0 Eigenvalues --- 0.06945 0.07277 0.07277 0.28091 0.36553 Eigenvalues --- 0.36553 Quadratic step=5.457D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.292D-01. Angle between NR and scaled steps= 17.73 degrees. Angle between quadratic step and forces= 12.77 degrees. ClnCor: largest displacement from symmetrization is 3.55D-07 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.93D-16 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 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 1.43458 0.01314 0.00000 -0.02305 -0.02305 1.41153 X2 3.05853 0.05628 0.00000 0.14948 0.14948 3.20801 Y2 -1.76584 -0.03249 0.00000 -0.08630 -0.08630 -1.85215 Z2 -0.06316 -0.00438 0.00000 0.00768 0.00768 -0.05547 X3 -3.05853 -0.05628 0.00000 -0.14948 -0.14948 -3.20801 Y3 -1.76584 -0.03249 0.00000 -0.08630 -0.08630 -1.85215 Z3 -0.06316 -0.00438 0.00000 0.00768 0.00768 -0.05547 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 3.53168 0.06499 0.00000 0.17261 0.17261 3.70429 Z4 -0.06316 -0.00438 0.00000 0.00768 0.00768 -0.05547 Item Value Threshold Converged? Maximum Force 0.064989 0.000450 NO RMS Force 0.032789 0.000300 NO Maximum Displacement 0.172608 0.001800 NO RMS Displacement 0.086646 0.001200 NO Predicted change in Energy=-2.244395D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-007|Freq|RB3LYP|Gen|I3N1|JH3416|16-May- 2019|0||# freq b3lyp/gen pop=nbo geom=connectivity gfinput integral=gr id=ultrafine pseudo=read||NI3 OPTMISATION + FREQ||0,1|N,0.,0.000000003 2,0.75914656|I,1.6185026898,-0.9344429604,-0.03342153|I,-1.6185026898, -0.9344429604,-0.03342153|I,0.,1.8688859304,-0.03342153||Version=EM64W -G09RevD.01|State=1-A1|HF=-88.7761936|RMSD=5.163e-009|RMSF=3.279e-002| ZeroPoint=0.00491|Thermal=0.0102384|Dipole=0.,0.,-0.7323954|DipoleDeri v=0.3413291,0.0000451,0.0000127,0.0000451,0.3413812,-0.0000074,0.00001 22,-0.000007,-0.1853259,-0.2213831,0.1864134,0.1334083,0.1864134,-0.00 61315,-0.0770233,0.2033261,-0.1173904,0.061787,-0.2214178,-0.1864447,- 0.1334167,-0.1864282,-0.0061384,-0.0770305,-0.2033504,-0.1174255,0.061 7782,0.1015004,0.0000088,0.000002,-0.0000078,-0.3290567,0.1540575,0.00 00183,0.2348194,0.0617782|Polar=67.7694009,0.0009419,67.7704886,0.0002 961,-0.0001709,16.1350765|PG=C03V [C3(N1),3SGV(I1)]|NImag=0||0.2064368 5,-0.00000297,0.20643342,0.00000009,-0.00000005,0.07254168,-0.09794295 ,0.05045745,0.03069081,0.15014484,0.05045745,-0.03967970,-0.01771935,- 0.07290467,0.06596178,0.05275851,-0.03046014,-0.02418073,-0.04208778,0 .02429939,0.01301138,-0.09794288,-0.05045532,-0.03069044,-0.04554176,- 0.00581123,-0.00735584,0.15014484,-0.05045720,-0.03968035,-0.01771865, 0.00581123,0.00629978,-0.00042042,0.07290467,0.06596178,-0.05275726,-0 .03045793,-0.02418060,0.00735584,-0.00042042,0.00558468,0.04208778,0.0 2429939,0.01301138,-0.01054959,-0.00000065,-0.00000042,-0.00666061,0.0 2825927,-0.00331383,-0.00666061,-0.02825927,0.00331383,0.02387026,0.00 000122,-0.12707365,0.03543803,0.01663682,-0.03258138,0.00658055,-0.016 63682,-0.03258138,0.00658055,0.,0.19223637,-0.00000129,0.06091809,-0.0 2418060,0.00404201,-0.00616014,0.00558468,-0.00404201,-0.00616014,0.00 558468,0.,-0.04859878,0.01301138||0.,0.,-0.01314342,-0.05628252,0.0324 9473,0.00438114,0.05628252,0.03249473,0.00438114,0.,-0.06498946,0.0043 8114|||@ SIGN SEEN IN A RESTAURANT- WE RESERVE THE RIGHT TO SERVE REFUSE TO ANYONE. 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 17:57:50 2019.