Entering Link 1 = C:\G09W\l1.exe PID= 8472. 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: IA32W-G09RevD.01 24-Apr-2013 09-May-2019 ****************************************** %chk=C:\Users\bea\Desktop\2ndyrlab\input1.chk --------------------------------------------------------------------- # freq b3lyp/gen pop=(full,nbo) geom=connectivity pseudo=read gfinput --------------------------------------------------------------------- 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=3,18=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; --------------------- NH3 frequency and MOs --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.11948 I 0. 1.86822 -0.67467 I 1.61792 -0.93411 -0.67467 I -1.61792 -0.93411 -0.67467 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 0.119476 2 53 0 0.000000 1.868217 -0.674668 3 53 0 1.617923 -0.934109 -0.674668 4 53 0 -1.617923 -0.934109 -0.674668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.030000 0.000000 3 I 2.030000 3.235848 0.000000 4 I 2.030000 3.235848 3.235846 0.000000 Stoichiometry I3N Framework group C3[C3(N),X(I3)] Deg. of freedom 2 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.760656 2 53 0 0.000000 1.868218 -0.033488 3 53 0 1.617924 -0.934109 -0.033488 4 53 0 -1.617924 -0.934109 -0.033488 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7510611 0.7510611 0.3803453 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 39 symmetry adapted cartesian basis functions of A symmetry. There are 38 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 62.3594937078 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 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= 7.85D-02 NBF= 38 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 38 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. 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) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) Virtual (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=1154995. 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. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. SCF Done: E(RB3LYP) = -88.7760466925 A.U. after 13 cycles NFock= 13 Conv=0.30D-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 3 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. 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. Keep R1 ints in memory in canonical form, NReq=1130936. 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= 8.72D+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= 1.16D+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= 4.13D-03 2.04D-02. 9 vectors produced by pass 4 Test12= 3.73D-15 1.11D-08 XBig12= 1.22D-05 1.32D-03. 9 vectors produced by pass 5 Test12= 3.73D-15 1.11D-08 XBig12= 2.22D-08 3.99D-05. 4 vectors produced by pass 6 Test12= 3.73D-15 1.11D-08 XBig12= 2.98D-11 1.46D-06. 3 vectors produced by pass 7 Test12= 3.73D-15 1.11D-08 XBig12= 1.47D-13 1.26D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 61 with 9 vectors. Isotropic polarizability for W= 0.000000 50.53 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) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) Virtual (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.44327 -0.94255 -0.71523 -0.71522 -0.62539 Alpha occ. eigenvalues -- -0.44591 -0.44591 -0.40906 -0.31521 -0.31518 Alpha occ. eigenvalues -- -0.27215 -0.27215 -0.25869 -0.25490 Alpha virt. eigenvalues -- -0.14331 -0.06049 -0.06048 0.32490 0.32491 Alpha virt. eigenvalues -- 0.33981 0.37704 0.37708 0.40387 0.40388 Alpha virt. eigenvalues -- 0.40933 0.43005 0.69759 0.76720 0.76721 Alpha virt. eigenvalues -- 1.07761 1.59115 1.59116 1.65816 1.73845 Alpha virt. eigenvalues -- 1.73846 8.47659 10.51561 10.51565 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.44327 -0.94255 -0.71523 -0.71522 -0.62539 1 1 N 1S 0.99525 -0.18066 0.00000 -0.00002 -0.11758 2 2S 0.03009 0.34748 0.00000 0.00003 0.24612 3 2PX 0.00000 0.00000 0.17642 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.17643 -0.00002 5 2PZ -0.00215 -0.09973 0.00000 0.00000 0.00513 6 3S -0.01439 0.47745 0.00000 0.00007 0.41460 7 3PX 0.00000 0.00000 0.10800 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10801 -0.00003 9 3PZ 0.00264 -0.10490 0.00000 -0.00001 -0.02006 10 4D 0 0.00018 -0.00692 0.00000 0.00000 -0.00646 11 4D+1 0.00000 0.00000 -0.02073 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00000 -0.02073 0.00000 13 4D+2 0.00000 0.00000 0.00000 -0.01057 0.00000 14 4D-2 0.00000 0.00000 -0.01057 0.00000 0.00000 15 2 I 1S 0.00020 0.09524 0.00000 0.30706 -0.20613 16 2S 0.00163 0.10898 0.00000 0.47930 -0.36159 17 3PX 0.00000 0.00000 0.02949 0.00000 0.00000 18 3PY -0.00099 -0.06661 0.00000 -0.04987 -0.05433 19 3PZ 0.00020 0.01883 0.00000 0.02143 0.04174 20 4PX 0.00000 0.00000 0.00139 0.00000 0.00000 21 4PY -0.00101 0.00798 0.00000 -0.01782 -0.00322 22 4PZ 0.00049 -0.00072 0.00000 -0.00780 0.01460 23 3 I 1S 0.00020 0.09525 0.26594 -0.15356 -0.20609 24 2S 0.00163 0.10900 0.41512 -0.23970 -0.36153 25 3PX -0.00086 -0.05770 -0.03005 0.03438 -0.04703 26 3PY 0.00050 0.03331 0.03438 0.00966 0.02715 27 3PZ 0.00020 0.01881 0.01848 -0.01067 0.04181 28 4PX -0.00088 0.00692 -0.01302 0.00831 -0.00280 29 4PY 0.00051 -0.00399 0.00833 -0.00342 0.00161 30 4PZ 0.00049 -0.00071 -0.00672 0.00388 0.01457 31 4 I 1S 0.00020 0.09525 -0.26594 -0.15356 -0.20609 32 2S 0.00163 0.10900 -0.41512 -0.23970 -0.36153 33 3PX 0.00086 0.05770 -0.03005 -0.03438 0.04703 34 3PY 0.00050 0.03331 -0.03438 0.00966 0.02715 35 3PZ 0.00020 0.01881 -0.01848 -0.01067 0.04181 36 4PX 0.00088 -0.00692 -0.01302 -0.00831 0.00280 37 4PY 0.00051 -0.00399 -0.00833 -0.00342 0.00161 38 4PZ 0.00049 -0.00071 0.00672 0.00388 0.01457 6 7 8 9 10 O O O O O Eigenvalues -- -0.44591 -0.44591 -0.40906 -0.31521 -0.31518 1 1 N 1S 0.00000 0.00000 -0.04674 0.00000 0.00000 2 2S 0.00000 -0.00001 0.12684 -0.00001 0.00000 3 2PX 0.39856 0.00000 0.00000 0.00000 -0.11873 4 2PY 0.00000 0.39856 0.00003 -0.11878 0.00000 5 2PZ 0.00000 -0.00002 0.38738 0.00002 0.00000 6 3S 0.00000 -0.00002 0.12866 -0.00005 0.00000 7 3PX 0.32498 0.00000 0.00000 0.00000 -0.08381 8 3PY 0.00000 0.32497 0.00002 -0.08385 0.00000 9 3PZ 0.00000 -0.00002 0.32999 0.00002 0.00000 10 4D 0 0.00000 0.00000 -0.03556 0.00000 0.00000 11 4D+1 -0.03203 0.00000 0.00000 0.00000 -0.00048 12 4D-1 0.00000 -0.03203 0.00000 -0.00048 0.00000 13 4D+2 0.00000 -0.00531 0.00000 0.02066 0.00000 14 4D-2 -0.00531 0.00000 0.00000 0.00000 0.02066 15 2 I 1S 0.00000 -0.12001 0.03327 -0.00868 0.00000 16 2S 0.00000 -0.26629 0.08572 -0.01151 0.00000 17 3PX 0.12927 0.00000 0.00000 0.00000 0.37795 18 3PY 0.00000 -0.25817 0.14792 0.00964 0.00000 19 3PZ 0.00000 0.14028 0.14470 -0.26023 0.00000 20 4PX 0.06762 0.00000 0.00000 0.00000 0.32938 21 4PY 0.00000 -0.12251 0.10005 -0.02169 0.00000 22 4PZ 0.00000 0.05095 0.10619 -0.20283 0.00000 23 3 I 1S -0.10393 0.06000 0.03329 0.00434 -0.00753 24 2S -0.23060 0.13313 0.08577 0.00578 -0.01000 25 3PX -0.16127 0.16777 0.12814 0.15960 0.10171 26 3PY 0.16778 0.03246 -0.07398 0.28604 0.15973 27 3PZ 0.12154 -0.07017 0.14468 0.13014 -0.22547 28 4PX -0.07496 0.08232 0.08665 0.15206 0.06611 29 4PY 0.08234 0.02012 -0.05004 0.24176 0.15220 30 4PZ 0.04414 -0.02548 0.10617 0.10143 -0.17577 31 4 I 1S 0.10393 0.06000 0.03329 0.00434 0.00753 32 2S 0.23060 0.13313 0.08577 0.00578 0.01000 33 3PX -0.16127 -0.16777 -0.12814 -0.15960 0.10171 34 3PY -0.16778 0.03246 -0.07398 0.28604 -0.15973 35 3PZ -0.12154 -0.07017 0.14468 0.13014 0.22547 36 4PX -0.07496 -0.08232 -0.08665 -0.15206 0.06611 37 4PY -0.08234 0.02012 -0.05004 0.24176 -0.15220 38 4PZ -0.04414 -0.02548 0.10617 0.10143 0.17577 11 12 13 14 15 O O O O V Eigenvalues -- -0.27215 -0.27215 -0.25869 -0.25490 -0.14331 1 1 N 1S 0.00000 0.00000 -0.05723 0.00000 -0.09121 2 2S 0.00000 0.00000 0.13898 0.00000 0.15309 3 2PX -0.07975 0.00000 0.00000 -0.00007 0.00000 4 2PY 0.00000 -0.07971 0.00000 0.00000 -0.00003 5 2PZ 0.00000 0.00001 0.35860 0.00000 -0.33172 6 3S 0.00000 -0.00002 0.24547 0.00000 0.77038 7 3PX -0.05554 0.00000 0.00000 -0.00004 0.00000 8 3PY 0.00000 -0.05555 0.00000 0.00000 -0.00006 9 3PZ 0.00000 0.00002 0.32290 0.00000 -0.37751 10 4D 0 0.00000 0.00000 -0.01180 0.00000 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2S 0.00000 -0.00404 -0.00837 0.00000 0.53526 17 3PX -0.00287 0.00000 0.00000 0.01699 0.00000 18 3PY 0.00000 0.02727 0.00836 0.00000 0.04204 19 3PZ 0.00000 0.00139 -0.00741 0.00000 -0.02470 20 4PX 0.00213 0.00000 0.00000 0.01615 0.00000 21 4PY 0.00000 0.01627 0.00446 0.00000 0.02130 22 4PZ 0.00000 0.00748 -0.00385 0.00000 -0.01703 23 3 I 1S -0.00478 0.00276 0.00290 -0.00503 -0.00347 24 2S -0.00350 0.00202 0.00419 -0.00725 -0.00426 25 3PX 0.01973 -0.01305 0.00374 0.01052 -0.00463 26 3PY -0.01305 0.00467 0.01483 0.00374 -0.02351 27 3PZ 0.00120 -0.00069 0.00371 -0.00642 0.01513 28 4PX 0.01273 -0.00612 0.00506 0.00738 -0.00847 29 4PY -0.00612 0.00566 0.01323 0.00506 -0.02275 30 4PZ 0.00648 -0.00374 0.00192 -0.00333 0.01785 31 4 I 1S 0.00478 0.00276 0.00290 0.00503 -0.00347 32 2S 0.00350 0.00202 0.00419 0.00725 -0.00426 33 3PX 0.01973 0.01305 -0.00374 0.01052 0.00463 34 3PY 0.01305 0.00467 0.01483 -0.00374 -0.02351 35 3PZ -0.00120 -0.00069 0.00371 0.00642 0.01513 36 4PX 0.01273 0.00612 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29 30 26 3PY 0.59534 27 3PZ -0.06684 0.61840 28 4PX 0.16480 0.15458 0.26173 29 4PY 0.50893 -0.08924 0.16334 0.45034 30 4PZ -0.08281 0.51618 0.15468 -0.08930 0.44604 31 4 I 1S 0.01576 0.01513 0.01547 0.01871 0.01785 32 2S 0.04181 0.03817 0.03093 0.04100 0.03668 33 3PX 0.01102 0.02090 0.12150 0.04206 0.04449 34 3PY -0.01784 0.02004 -0.01487 -0.01060 0.02582 35 3PZ 0.02004 -0.00216 -0.02751 0.02070 0.00524 36 4PX 0.01487 0.02751 0.11048 0.03751 0.04527 37 4PY -0.01060 0.02070 -0.03751 -0.01005 0.01578 38 4PZ 0.02582 0.00524 -0.04527 0.01578 0.00654 31 32 33 34 35 31 4 I 1S 0.32355 32 2S 0.53526 0.90453 33 3PX -0.03641 -0.10255 0.42862 34 3PY -0.02102 -0.05921 -0.14438 0.59534 35 3PZ -0.02470 -0.07419 -0.11577 -0.06684 0.61840 36 4PX -0.01845 -0.04452 0.31863 -0.16480 -0.15458 37 4PY -0.01065 -0.02571 -0.16480 0.50893 -0.08924 38 4PZ -0.01703 -0.04536 -0.14343 -0.08281 0.51618 36 37 38 36 4PX 0.26173 37 4PY -0.16334 0.45034 38 4PZ -0.15468 -0.08930 0.44604 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.08488 2 2S -0.03362 0.43526 3 2PX 0.00000 0.00000 0.42087 4 2PY 0.00000 0.00000 0.00000 0.42087 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.57727 6 3S -0.05823 0.49314 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.16925 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.16925 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.26378 10 4D 0 0.00000 0.00000 0.00000 0.00000 0.00000 11 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 4D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 I 1S 0.00002 -0.00113 0.00000 0.00096 0.00007 16 2S 0.00075 -0.00971 0.00000 -0.00286 -0.00136 17 3PX 0.00000 0.00000 -0.00028 0.00000 0.00000 18 3PY -0.00021 0.00325 0.00000 0.03141 0.00844 19 3PZ 0.00001 -0.00036 0.00000 0.00760 0.00006 20 4PX 0.00000 0.00000 -0.00413 0.00000 0.00000 21 4PY 0.00061 -0.00727 0.00000 0.01298 0.00466 22 4PZ 0.00037 -0.00452 0.00000 0.00247 -0.00414 23 3 I 1S 0.00002 -0.00113 0.00072 0.00024 0.00007 24 2S 0.00075 -0.00971 -0.00214 -0.00071 -0.00136 25 3PX -0.00016 0.00244 0.01664 0.00685 0.00633 26 3PY -0.00005 0.00081 0.00685 0.00079 0.00211 27 3PZ 0.00001 -0.00036 0.00570 0.00190 0.00006 28 4PX 0.00046 -0.00545 0.00624 0.00246 0.00349 29 4PY 0.00015 -0.00182 0.00246 -0.00231 0.00116 30 4PZ 0.00037 -0.00452 0.00185 0.00062 -0.00414 31 4 I 1S 0.00002 -0.00113 0.00072 0.00024 0.00007 32 2S 0.00075 -0.00971 -0.00214 -0.00071 -0.00136 33 3PX -0.00016 0.00244 0.01664 0.00685 0.00633 34 3PY -0.00005 0.00081 0.00685 0.00079 0.00211 35 3PZ 0.00001 -0.00036 0.00570 0.00190 0.00006 36 4PX 0.00046 -0.00545 0.00624 0.00246 0.00349 37 4PY 0.00015 -0.00182 0.00246 -0.00231 0.00116 38 4PZ 0.00037 -0.00452 0.00185 0.00062 -0.00414 6 7 8 9 10 6 3S 0.95374 7 3PX 0.00000 0.25478 8 3PY 0.00000 0.00000 0.25478 9 3PZ 0.00000 0.00000 0.00000 0.44915 10 4D 0 0.00000 0.00000 0.00000 0.00000 0.00299 11 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 4D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 I 1S -0.01231 0.00000 -0.00257 -0.00045 0.00002 16 2S -0.05048 0.00000 -0.02289 -0.00706 0.00005 17 3PX 0.00000 0.00041 0.00000 0.00000 0.00000 18 3PY 0.01564 0.00000 0.06934 0.02582 -0.00023 19 3PZ -0.00520 0.00000 0.02086 -0.00624 0.00022 20 4PX 0.00000 -0.01063 0.00000 0.00000 0.00000 21 4PY -0.01191 0.00000 0.02454 0.01267 0.00006 22 4PZ -0.01826 0.00000 0.00681 -0.01984 0.00007 23 3 I 1S -0.01231 -0.00193 -0.00064 -0.00045 0.00002 24 2S -0.05048 -0.01717 -0.00572 -0.00706 0.00005 25 3PX 0.01173 0.03273 0.01937 0.01937 -0.00017 26 3PY 0.00391 0.01937 -0.00173 0.00646 -0.00006 27 3PZ -0.00520 0.01564 0.00521 -0.00624 0.00022 28 4PX -0.00894 0.00854 0.00721 0.00951 0.00005 29 4PY -0.00298 0.00721 -0.00904 0.00317 0.00002 30 4PZ -0.01826 0.00510 0.00170 -0.01984 0.00007 31 4 I 1S -0.01231 -0.00193 -0.00064 -0.00045 0.00002 32 2S -0.05048 -0.01717 -0.00572 -0.00706 0.00005 33 3PX 0.01173 0.03273 0.01937 0.01937 -0.00017 34 3PY 0.00391 0.01937 -0.00173 0.00646 -0.00006 35 3PZ -0.00520 0.01564 0.00521 -0.00624 0.00022 36 4PX -0.00894 0.00854 0.00721 0.00951 0.00005 37 4PY -0.00298 0.00721 -0.00904 0.00317 0.00002 38 4PZ -0.01826 0.00510 0.00170 -0.01984 0.00007 11 12 13 14 15 11 4D+1 0.00342 12 4D-1 0.00000 0.00342 13 4D+2 0.00000 0.00000 0.00125 14 4D-2 0.00000 0.00000 0.00000 0.00125 15 2 I 1S 0.00000 0.00032 0.00039 0.00000 0.32355 16 2S 0.00000 0.00015 0.00037 0.00000 0.43345 17 3PX 0.00006 0.00000 0.00000 0.00091 0.00000 18 3PY 0.00000 0.00285 0.00080 0.00000 0.00000 19 3PZ 0.00000 0.00000 0.00047 0.00000 0.00000 20 4PX -0.00006 0.00000 0.00000 0.00099 0.00000 21 4PY 0.00000 0.00056 0.00004 0.00000 0.00000 22 4PZ 0.00000 0.00027 0.00012 0.00000 0.00000 23 3 I 1S 0.00024 0.00008 0.00010 0.00029 -0.00001 24 2S 0.00011 0.00004 0.00009 0.00028 -0.00012 25 3PX 0.00143 0.00072 -0.00007 0.00090 0.00002 26 3PY 0.00072 0.00004 0.00095 -0.00007 -0.00019 27 3PZ 0.00000 0.00000 0.00012 0.00035 0.00000 28 4PX 0.00025 0.00016 0.00011 0.00017 0.00055 29 4PY 0.00016 -0.00006 0.00064 0.00011 -0.00258 30 4PZ 0.00020 0.00007 0.00003 0.00009 0.00000 31 4 I 1S 0.00024 0.00008 0.00010 0.00029 -0.00001 32 2S 0.00011 0.00004 0.00009 0.00028 -0.00012 33 3PX 0.00143 0.00072 -0.00007 0.00090 0.00002 34 3PY 0.00072 0.00004 0.00095 -0.00007 -0.00019 35 3PZ 0.00000 0.00000 0.00012 0.00035 0.00000 36 4PX 0.00025 0.00016 0.00011 0.00017 0.00055 37 4PY 0.00016 -0.00006 0.00064 0.00011 -0.00258 38 4PZ 0.00020 0.00007 0.00003 0.00009 0.00000 16 17 18 19 20 16 2S 0.90453 17 3PX 0.00000 0.67870 18 3PY 0.00000 0.00000 0.34526 19 3PZ 0.00000 0.00000 0.00000 0.61840 20 4PX 0.00000 0.43770 0.00000 0.00000 0.54465 21 4PY 0.00000 0.00000 0.16193 0.00000 0.00000 22 4PZ 0.00000 0.00000 0.00000 0.37401 0.00000 23 3 I 1S -0.00012 -0.00011 -0.00006 0.00000 -0.00156 24 2S -0.00019 -0.00163 -0.00078 0.00000 -0.00619 25 3PX 0.00043 -0.00010 -0.00078 0.00000 -0.00062 26 3PY -0.00284 -0.00114 -0.00211 0.00000 -0.00911 27 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 28 4PX 0.00243 -0.00019 -0.00216 0.00000 0.00004 29 4PY -0.00994 -0.00777 -0.01322 0.00000 -0.02136 30 4PZ 0.00000 0.00000 0.00000 0.00020 0.00000 31 4 I 1S -0.00012 -0.00011 -0.00006 0.00000 -0.00156 32 2S -0.00019 -0.00163 -0.00078 0.00000 -0.00619 33 3PX 0.00043 -0.00010 -0.00078 0.00000 -0.00062 34 3PY -0.00284 -0.00114 -0.00211 0.00000 -0.00911 35 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 36 4PX 0.00243 -0.00019 -0.00216 0.00000 0.00004 37 4PY -0.00994 -0.00777 -0.01322 0.00000 -0.02136 38 4PZ 0.00000 0.00000 0.00000 0.00020 0.00000 21 22 23 24 25 21 4PY 0.16742 22 4PZ 0.00000 0.44604 23 3 I 1S -0.00046 0.00000 0.32355 24 2S -0.00132 0.00000 0.43345 0.90453 25 3PX -0.00350 0.00000 0.00000 0.00000 0.42862 26 3PY -0.01012 0.00000 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00020 0.00000 0.00000 0.00000 28 4PX -0.00350 0.00000 0.00000 0.00000 0.23087 29 4PY -0.02191 0.00000 0.00000 0.00000 0.00000 30 4PZ 0.00000 0.00091 0.00000 0.00000 0.00000 31 4 I 1S -0.00046 0.00000 -0.00001 -0.00012 -0.00017 32 2S -0.00132 0.00000 -0.00012 -0.00019 -0.00241 33 3PX -0.00350 0.00000 -0.00017 -0.00241 -0.00408 34 3PY -0.01012 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00020 0.00000 0.00000 0.00000 36 4PX -0.00350 0.00000 -0.00202 -0.00751 -0.02294 37 4PY -0.02191 0.00000 0.00000 0.00000 0.00000 38 4PZ 0.00000 0.00091 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PY 0.59534 27 3PZ 0.00000 0.61840 28 4PX 0.00000 0.00000 0.26173 29 4PY 0.36876 0.00000 0.00000 0.45034 30 4PZ 0.00000 0.37401 0.00000 0.00000 0.44604 31 4 I 1S 0.00000 0.00000 -0.00202 0.00000 0.00000 32 2S 0.00000 0.00000 -0.00751 0.00000 0.00000 33 3PX 0.00000 0.00000 -0.02294 0.00000 0.00000 34 3PY -0.00006 0.00000 0.00000 -0.00041 0.00000 35 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00020 36 4PX 0.00000 0.00000 -0.04532 0.00000 0.00000 37 4PY -0.00041 0.00000 0.00000 -0.00140 0.00000 38 4PZ 0.00000 0.00020 0.00000 0.00000 0.00091 31 32 33 34 35 31 4 I 1S 0.32355 32 2S 0.43345 0.90453 33 3PX 0.00000 0.00000 0.42862 34 3PY 0.00000 0.00000 0.00000 0.59534 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.61840 36 4PX 0.00000 0.00000 0.23087 0.00000 0.00000 37 4PY 0.00000 0.00000 0.00000 0.36876 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.37401 36 37 38 36 4PX 0.26173 37 4PY 0.00000 0.45034 38 4PZ 0.00000 0.00000 0.44604 Gross orbital populations: 1 1 1 N 1S 1.99768 2 2S 0.83559 3 2PX 0.66235 4 2PY 0.66235 5 2PZ 0.86422 6 3S 1.14106 7 3PX 0.55282 8 3PY 0.55282 9 3PZ 0.72762 10 4D 0 0.00357 11 4D+1 0.00965 12 4D-1 0.00965 13 4D+2 0.00740 14 4D-2 0.00740 15 2 I 1S 0.73767 16 2S 1.22446 17 3PX 1.09560 18 3PY 0.62606 19 3PZ 1.01023 20 4PX 0.89094 21 4PY 0.28469 22 4PZ 0.78562 23 3 I 1S 0.73767 24 2S 1.22446 25 3PX 0.74344 26 3PY 0.97822 27 3PZ 1.01023 28 4PX 0.43625 29 4PY 0.73938 30 4PZ 0.78562 31 4 I 1S 0.73767 32 2S 1.22446 33 3PX 0.74344 34 3PY 0.97822 35 3PZ 1.01023 36 4PX 0.43625 37 4PY 0.73938 38 4PZ 0.78562 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.871076 0.054369 0.054369 0.054369 2 I 0.054369 6.842724 -0.120910 -0.120910 3 I 0.054369 -0.120910 6.842724 -0.120910 4 I 0.054369 -0.120910 -0.120910 6.842724 Mulliken charges: 1 1 N -1.034183 2 I 0.344728 3 I 0.344728 4 I 0.344728 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -1.034183 2 I 0.344728 3 I 0.344728 4 I 0.344728 APT charges: 1 1 N 0.164494 2 I -0.054753 3 I -0.054813 4 I -0.054813 Sum of APT charges = 0.00011 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.164494 2 I -0.054753 3 I -0.054813 4 I -0.054813 Electronic spatial extent (au): = 420.1610 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8644 Tot= 1.8644 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.7396 YY= -62.7396 ZZ= -68.0339 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7648 YY= 1.7648 ZZ= -3.5295 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 13.0314 ZZZ= -10.0924 XYY= 0.0000 XXY= -13.0314 XXZ= -10.9958 XZZ= 0.0000 YZZ= 0.0000 YYZ= -10.9958 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -684.1145 YYYY= -684.1145 ZZZZ= -136.1150 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -13.9223 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -228.0382 XXZZ= -144.6012 YYZZ= -144.6012 XXYZ= 13.9223 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.235949370782D+01 E-N=-3.176704065199D+02 KE= 6.418339662898D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.443275 22.059845 2 O -0.942546 1.399101 3 O -0.715235 0.475427 4 O -0.715217 0.475434 5 O -0.625391 0.931229 6 O -0.445911 0.978257 7 O -0.445910 0.978246 8 O -0.409060 0.968883 9 O -0.315207 0.524283 10 O -0.315184 0.524227 11 O -0.272149 0.566171 12 O -0.272148 0.566154 13 O -0.258687 1.060903 14 O -0.254903 0.583538 15 V -0.143306 1.188926 16 V -0.060487 1.320062 17 V -0.060476 1.320069 18 V 0.324902 0.872118 19 V 0.324905 0.872240 20 V 0.339811 0.853977 21 V 0.377038 0.951634 22 V 0.377075 0.951463 23 V 0.403865 0.883330 24 V 0.403881 0.883397 25 V 0.409326 1.216992 26 V 0.430048 0.868145 27 V 0.697594 2.734434 28 V 0.767204 2.849845 29 V 0.767211 2.849821 30 V 1.077609 3.152468 31 V 1.591154 2.825225 32 V 1.591155 2.825225 33 V 1.658163 2.885834 34 V 1.738451 3.055802 35 V 1.738457 3.055802 36 V 8.476586 2.449108 37 V 10.515615 2.710089 38 V 10.515646 2.710090 Total kinetic energy from orbitals= 6.418339662898D+01 Exact polarizability: 67.711 0.000 67.703 0.000 0.000 16.173 Approx polarizability: 89.845 0.000 89.834 0.000 0.002 28.756 ******************************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: NH3 frequency and MOs Storage needed: 4538 in NPA, 5920 in NBO ( 33554365 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99992 -14.33955 2 N 1 S Val( 2S) 1.78095 -0.81807 3 N 1 S Ryd( 3S) 0.00058 1.04903 4 N 1 px Val( 2p) 1.31601 -0.33555 5 N 1 px Ryd( 3p) 0.00099 0.84102 6 N 1 py Val( 2p) 1.31601 -0.33555 7 N 1 py Ryd( 3p) 0.00099 0.84102 8 N 1 pz Val( 2p) 1.62667 -0.33269 9 N 1 pz Ryd( 3p) 0.00120 0.68405 10 N 1 dxy Ryd( 3d) 0.00135 1.64442 11 N 1 dxz Ryd( 3d) 0.00375 1.65385 12 N 1 dyz Ryd( 3d) 0.00375 1.65384 13 N 1 dx2y2 Ryd( 3d) 0.00135 1.64442 14 N 1 dz2 Ryd( 3d) 0.00297 1.63201 15 I 2 S Val( 5S) 1.91742 -0.65489 16 I 2 S Ryd( 6S) 0.00071 9.64268 17 I 2 px Val( 5p) 1.98879 -0.29521 18 I 2 px Ryd( 6p) 0.00175 0.41322 19 I 2 py Val( 5p) 0.93701 -0.24279 20 I 2 py Ryd( 6p) 0.00372 0.48244 21 I 2 pz Val( 5p) 1.79628 -0.28068 22 I 2 pz Ryd( 6p) 0.00216 0.38484 23 I 3 S Val( 5S) 1.91742 -0.65491 24 I 3 S Ryd( 6S) 0.00071 9.64267 25 I 3 px Val( 5p) 1.19995 -0.25591 26 I 3 px Ryd( 6p) 0.00323 0.46509 27 I 3 py Val( 5p) 1.72584 -0.28215 28 I 3 py Ryd( 6p) 0.00224 0.43040 29 I 3 pz Val( 5p) 1.79628 -0.28068 30 I 3 pz Ryd( 6p) 0.00216 0.38486 31 I 4 S Val( 5S) 1.91742 -0.65491 32 I 4 S Ryd( 6S) 0.00071 9.64267 33 I 4 px Val( 5p) 1.19995 -0.25591 34 I 4 px Ryd( 6p) 0.00323 0.46509 35 I 4 py Val( 5p) 1.72584 -0.28215 36 I 4 py Ryd( 6p) 0.00224 0.43040 37 I 4 pz Val( 5p) 1.79628 -0.28068 38 I 4 pz Ryd( 6p) 0.00216 0.38486 [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 -1.05650 1.99992 6.03965 0.01693 8.05650 I 2 0.35217 46.00000 6.63949 0.00834 52.64783 I 3 0.35217 46.00000 6.63949 0.00834 52.64783 I 4 0.35217 46.00000 6.63949 0.00834 52.64783 ======================================================================= * Total * 0.00000 139.99992 25.95812 0.04196 166.00000 Natural Population -------------------------------------------------------- Effective Core 138.00000 Core 1.99992 ( 99.9959% of 2) Valence 25.95812 ( 99.8389% of 26) Natural Minimal Basis 165.95804 ( 99.9747% of 166) Natural Rydberg Basis 0.04196 ( 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) 1.90 165.88803 0.11197 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 25.88811 ( 99.570% of 26) ================== ============================ Total Lewis 165.88803 ( 99.933% of 166) ----------------------------------------------------- Valence non-Lewis 0.09743 ( 0.059% of 166) Rydberg non-Lewis 0.01454 ( 0.009% of 166) ================== ============================ Total non-Lewis 0.11197 ( 0.067% of 166) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99713) BD ( 1) N 1 - I 2 ( 67.10%) 0.8191* N 1 s( 12.30%)p 7.11( 87.49%)d 0.02( 0.21%) 0.0000 0.3507 0.0011 0.0000 0.0000 0.8152 0.0026 -0.4585 0.0095 0.0000 0.0000 -0.0417 -0.0178 0.0078 ( 32.90%) 0.5736* I 2 s( 5.71%)p16.52( 94.29%) 0.2371 0.0292 0.0000 0.0000 -0.8903 0.0693 0.3795 -0.0367 2. (1.99713) BD ( 1) N 1 - I 3 ( 67.10%) 0.8191* N 1 s( 12.30%)p 7.11( 87.49%)d 0.02( 0.21%) 0.0000 0.3507 0.0011 0.7060 0.0022 -0.4076 -0.0013 -0.4585 0.0095 -0.0155 -0.0361 0.0209 0.0089 0.0078 ( 32.90%) 0.5736* I 3 s( 5.71%)p16.52( 94.29%) 0.2371 0.0292 -0.7711 0.0600 0.4452 -0.0346 0.3795 -0.0367 3. (1.99713) BD ( 1) N 1 - I 4 ( 67.10%) 0.8191* N 1 s( 12.30%)p 7.11( 87.49%)d 0.02( 0.21%) 0.0000 -0.3507 -0.0011 0.7060 0.0022 0.4076 0.0013 0.4585 -0.0095 -0.0155 -0.0361 -0.0209 -0.0089 -0.0078 ( 32.90%) 0.5736* I 4 s( 5.71%)p16.52( 94.29%) -0.2371 -0.0292 -0.7711 0.0600 -0.4452 0.0346 -0.3795 0.0367 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. (1.99863) LP ( 1) N 1 s( 63.03%)p 0.58( 36.86%)d 0.00( 0.11%) 0.0000 0.7939 0.0000 0.0000 0.0000 0.0000 0.0000 0.6070 0.0131 0.0000 0.0000 0.0000 0.0000 -0.0338 6. (1.99967) LP ( 1) I 2 s( 59.53%)p 0.68( 40.47%) 0.7715 -0.0022 0.0000 0.0000 -0.0653 -0.0144 -0.6326 -0.0024 7. (1.98918) 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. (1.97719) LP ( 3) I 2 s( 34.84%)p 1.87( 65.16%) 0.5902 -0.0007 0.0000 0.0000 0.4443 0.0030 0.6739 0.0104 9. (1.99967) LP ( 1) I 3 s( 59.53%)p 0.68( 40.47%) 0.7715 -0.0022 -0.0565 -0.0124 0.0326 0.0072 -0.6326 -0.0024 10. (1.98918) 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. (1.97719) LP ( 3) I 3 s( 34.84%)p 1.87( 65.16%) 0.5902 -0.0007 0.3847 0.0026 -0.2221 -0.0015 0.6739 0.0104 12. (1.99967) LP ( 1) I 4 s( 59.53%)p 0.68( 40.47%) 0.7715 -0.0022 0.0565 0.0124 0.0326 0.0072 -0.6326 -0.0024 13. (1.98918) 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. (1.97719) LP ( 3) I 4 s( 34.84%)p 1.87( 65.16%) 0.5902 -0.0007 -0.3847 -0.0026 -0.2221 -0.0015 0.6739 0.0104 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 -0.0111 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 -0.0111 -0.6299 0.0000 17. (0.00093) RY*( 3) N 1 s( 58.05%)p 0.04( 2.47%)d 0.68( 39.48%) 0.0000 -0.0094 0.7619 0.0000 0.0000 0.0000 0.0000 -0.0193 -0.1558 0.0000 0.0000 0.0000 0.0000 -0.6283 18. (0.00058) RY*( 4) N 1 s( 0.00%)p 1.00( 17.78%)d 4.62( 82.22%) 0.0000 0.0000 0.0000 0.0272 -0.4208 0.0000 0.0000 0.0000 0.0000 -0.5324 0.7340 0.0000 0.0000 0.0000 19. (0.00058) RY*( 5) N 1 s( 0.00%)p 1.00( 17.78%)d 4.62( 82.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0272 0.4208 0.0000 0.0000 0.0000 0.0000 -0.7340 0.5324 0.0000 20. (0.00049) RY*( 6) N 1 s( 7.79%)p11.71( 91.19%)d 0.13( 1.02%) 0.0000 -0.0179 0.2785 0.0000 0.0000 0.0000 0.0000 0.0084 0.9549 0.0000 0.0000 0.0000 0.0000 0.1009 21. (0.00018) RY*( 7) N 1 s( 0.00%)p 1.00( 22.21%)d 3.50( 77.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0455 0.4691 0.0000 0.0000 0.0000 0.0000 0.6772 0.5651 0.0000 22. (0.00018) RY*( 8) N 1 s( 0.00%)p 1.00( 22.21%)d 3.50( 77.79%) 0.0000 0.0000 0.0000 0.0455 0.4691 0.0000 0.0000 0.0000 0.0000 0.5651 0.6772 0.0000 0.0000 0.0000 23. (0.00001) RY*( 9) N 1 s( 34.23%)p 0.19( 6.40%)d 1.73( 59.37%) 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( 8.89%)p10.25( 91.11%) 0.0013 0.2981 0.0000 0.0000 -0.0157 0.1956 -0.0059 0.9341 26. (0.00056) RY*( 3) I 2 s( 26.24%)p 2.81( 73.76%) -0.0096 0.5121 0.0000 0.0000 0.0731 0.7896 -0.0377 -0.3278 27. (0.00002) RY*( 4) I 2 s( 64.80%)p 0.54( 35.20%) 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( 8.89%)p10.25( 91.11%) 0.0013 0.2981 -0.0136 0.1694 0.0078 -0.0978 -0.0059 0.9341 30. (0.00056) RY*( 3) I 3 s( 26.24%)p 2.81( 73.76%) -0.0096 0.5121 0.0633 0.6838 -0.0366 -0.3948 -0.0377 -0.3278 31. (0.00002) RY*( 4) I 3 s( 64.80%)p 0.54( 35.20%) 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( 8.89%)p10.25( 91.11%) 0.0013 0.2981 0.0136 -0.1694 0.0078 -0.0978 -0.0059 0.9341 34. (0.00056) RY*( 3) I 4 s( 26.24%)p 2.81( 73.76%) -0.0096 0.5121 -0.0633 -0.6838 -0.0366 -0.3948 -0.0377 -0.3278 35. (0.00002) RY*( 4) I 4 s( 64.80%)p 0.54( 35.20%) 36. (0.03248) BD*( 1) N 1 - I 2 ( 32.90%) 0.5736* N 1 s( 12.30%)p 7.11( 87.49%)d 0.02( 0.21%) 0.0000 -0.3507 -0.0011 0.0000 0.0000 -0.8152 -0.0026 0.4585 -0.0095 0.0000 0.0000 0.0417 0.0178 -0.0078 ( 67.10%) -0.8191* I 2 s( 5.71%)p16.52( 94.29%) -0.2371 -0.0292 0.0000 0.0000 0.8903 -0.0693 -0.3795 0.0367 37. (0.03248) BD*( 1) N 1 - I 3 ( 32.90%) 0.5736* N 1 s( 12.30%)p 7.11( 87.49%)d 0.02( 0.21%) 0.0000 -0.3507 -0.0011 -0.7060 -0.0022 0.4076 0.0013 0.4585 -0.0095 0.0155 0.0361 -0.0209 -0.0089 -0.0078 ( 67.10%) -0.8191* I 3 s( 5.71%)p16.52( 94.29%) -0.2371 -0.0292 0.7711 -0.0600 -0.4452 0.0346 -0.3795 0.0367 38. (0.03248) BD*( 1) N 1 - I 4 ( 32.90%) 0.5736* N 1 s( 12.30%)p 7.11( 87.49%)d 0.02( 0.21%) 0.0000 0.3507 0.0011 -0.7060 -0.0022 -0.4076 -0.0013 -0.4585 0.0095 0.0155 0.0361 0.0209 0.0089 0.0078 ( 67.10%) -0.8191* I 4 s( 5.71%)p16.52( 94.29%) 0.2371 0.0292 0.7711 -0.0600 0.4452 -0.0346 0.3795 -0.0367 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 5.7 -- -- -- 2. BD ( 1) N 1 - I 3 113.0 330.0 118.8 330.0 5.7 -- -- -- 3. BD ( 1) N 1 - I 4 113.0 210.0 118.8 210.0 5.7 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 6. LP ( 1) I 2 -- -- 172.9 270.0 -- -- -- -- 7. LP ( 2) I 2 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 3) I 2 -- -- 33.2 90.0 -- -- -- -- 9. LP ( 1) I 3 -- -- 172.9 150.0 -- -- -- -- 10. LP ( 2) I 3 -- -- 90.0 60.0 -- -- -- -- 11. LP ( 3) I 3 -- -- 33.2 330.0 -- -- -- -- 12. LP ( 1) I 4 -- -- 172.9 30.0 -- -- -- -- 13. LP ( 2) I 4 -- -- 90.0 120.0 -- -- -- -- 14. LP ( 3) I 4 -- -- 33.2 210.0 -- -- -- -- 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 0.60 0.27 0.011 7. LP ( 2) I 2 / 38. BD*( 1) N 1 - I 4 0.60 0.27 0.011 8. LP ( 3) I 2 / 37. BD*( 1) N 1 - I 3 1.67 0.39 0.023 8. LP ( 3) I 2 / 38. BD*( 1) N 1 - I 4 1.67 0.39 0.023 10. LP ( 2) I 3 / 36. BD*( 1) N 1 - I 2 0.60 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 1.67 0.39 0.023 11. LP ( 3) I 3 / 38. BD*( 1) N 1 - I 4 1.67 0.39 0.023 13. LP ( 2) I 4 / 36. BD*( 1) N 1 - I 2 0.60 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 1.67 0.39 0.023 14. LP ( 3) I 4 / 37. BD*( 1) N 1 - I 3 1.67 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 1.99713 -0.58733 2. BD ( 1) N 1 - I 3 1.99713 -0.58734 3. BD ( 1) N 1 - I 4 1.99713 -0.58734 4. CR ( 1) N 1 1.99992 -14.33946 5. LP ( 1) N 1 1.99863 -0.59349 6. LP ( 1) I 2 1.99967 -0.52401 7. LP ( 2) I 2 1.98918 -0.29536 15(v),37(v),38(v) 8. LP ( 3) I 2 1.97719 -0.41812 37(v),38(v) 9. LP ( 1) I 3 1.99967 -0.52405 10. LP ( 2) I 3 1.98918 -0.29541 38(v),36(v) 11. LP ( 3) I 3 1.97719 -0.41810 38(v),36(v) 12. LP ( 1) I 4 1.99967 -0.52405 13. LP ( 2) I 4 1.98918 -0.29541 37(v),36(v) 14. LP ( 3) I 4 1.97719 -0.41810 37(v),36(v) 15. RY*( 1) N 1 0.00142 1.06759 16. RY*( 2) N 1 0.00142 1.06760 17. RY*( 3) N 1 0.00093 1.20483 18. RY*( 4) N 1 0.00058 1.45516 19. RY*( 5) N 1 0.00058 1.45516 20. RY*( 6) N 1 0.00049 0.72324 21. RY*( 7) N 1 0.00018 1.61833 22. RY*( 8) N 1 0.00018 1.61833 23. RY*( 9) N 1 0.00001 1.43947 24. RY*( 1) I 2 0.00135 0.41337 25. RY*( 2) I 2 0.00099 1.23033 26. RY*( 3) I 2 0.00056 3.56070 27. RY*( 4) I 2 0.00002 5.68707 28. RY*( 1) I 3 0.00135 0.41323 29. RY*( 2) I 3 0.00099 1.23029 30. RY*( 3) I 3 0.00056 3.56065 31. RY*( 4) I 3 0.00002 5.68713 32. RY*( 1) I 4 0.00135 0.41323 33. RY*( 2) I 4 0.00099 1.23029 34. RY*( 3) I 4 0.00056 3.56065 35. RY*( 4) I 4 0.00002 5.68713 36. BD*( 1) N 1 - I 2 0.03248 -0.02853 37. BD*( 1) N 1 - I 3 0.03248 -0.02854 38. BD*( 1) N 1 - I 4 0.03248 -0.02854 ------------------------------- Total Lewis 165.88803 ( 99.9325%) Valence non-Lewis 0.09743 ( 0.0587%) Rydberg non-Lewis 0.01454 ( 0.0088%) ------------------------------- Total unit 1 166.00000 (100.0000%) Charge unit 1 0.00000 3 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. Full mass-weighted force constant matrix: Low frequencies --- -62.3258 -62.3226 -62.0183 -0.0147 -0.0079 -0.0074 Low frequencies --- 134.1619 134.1653 196.3662 Diagonal vibrational polarizability: 1.0346389 1.0336385 1.3266893 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 A Frequencies -- 134.1515 134.1549 196.3662 Red. masses -- 105.3129 105.3128 65.5097 Frc consts -- 1.1167 1.1167 1.4883 IR Inten -- 0.2857 0.2862 1.5402 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 A E E Frequencies -- 397.7875 649.2183 649.2324 Red. masses -- 16.1880 14.9773 14.9773 Frc consts -- 1.5092 3.7193 3.7195 IR Inten -- 1.4803 9.5022 9.4971 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 -- 2402.922002402.922004745.00782 X -0.02106 0.99978 0.00000 Y 0.99978 0.02106 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) 0.03605 0.03605 0.01825 Rotational constants (GHZ): 0.75106 0.75106 0.38035 Zero-point vibrational energy 12925.1 (Joules/Mol) 3.08918 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 193.01 193.02 282.53 572.33 934.08 (Kelvin) 934.10 Zero-point correction= 0.004923 (Hartree/Particle) Thermal correction to Energy= 0.010246 Thermal correction to Enthalpy= 0.011190 Thermal correction to Gibbs Free Energy= -0.028229 Sum of electronic and zero-point Energies= -88.771124 Sum of electronic and thermal Energies= -88.765801 Sum of electronic and thermal Enthalpies= -88.764857 Sum of electronic and thermal Free Energies= -88.804276 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.429 14.979 82.964 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.811 Rotational 0.889 2.981 29.500 Vibrational 4.652 9.017 9.654 Vibration 1 0.613 1.919 2.886 Vibration 2 0.613 1.919 2.886 Vibration 3 0.636 1.845 2.167 Vibration 4 0.764 1.475 0.971 Q Log10(Q) Ln(Q) Total Bot 0.964702D+13 12.984393 29.897670 Total V=0 0.177326D+16 15.248773 35.111598 Vib (Bot) 0.501126D-01 -1.300053 -2.993483 Vib (Bot) 1 0.151806D+01 0.181289 0.417433 Vib (Bot) 2 0.151802D+01 0.181278 0.417407 Vib (Bot) 3 0.101682D+01 0.007246 0.016685 Vib (Bot) 4 0.448794D+00 -0.347953 -0.801192 Vib (V=0) 0.921143D+01 0.964327 2.220445 Vib (V=0) 1 0.209828D+01 0.321864 0.741119 Vib (V=0) 2 0.209824D+01 0.321856 0.741101 Vib (V=0) 3 0.163311D+01 0.213015 0.490485 Vib (V=0) 4 0.117187D+01 0.068881 0.158605 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308222D+09 8.488863 19.546329 Rotational 0.624573D+06 5.795583 13.344824 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000466 0.013481480 2 53 0.000002232 0.065180804 -0.004494388 3 53 0.056441666 -0.032592567 -0.004493546 4 53 -0.056443898 -0.032588702 -0.004493546 ------------------------------------------------------------------- Cartesian Forces: Max 0.065180804 RMS 0.032897245 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 0.20712 Y1 0.00000 0.20713 Z1 0.00000 0.00001 0.07351 X2 -0.01057 0.00000 0.00000 0.02393 Y2 0.00000 -0.12752 0.03524 -0.00001 0.19287 Z2 0.00001 0.06065 -0.02450 -0.00001 -0.04837 X3 -0.09828 0.05063 0.03052 -0.00669 0.01669 Y3 0.05063 -0.03981 -0.01763 0.02834 -0.03267 Z3 0.05252 -0.03033 -0.02450 -0.00329 0.00656 X4 -0.09828 -0.05063 -0.03052 -0.00667 -0.01668 Y4 -0.05063 -0.03981 -0.01762 -0.02833 -0.03268 Z4 -0.05253 -0.03032 -0.02450 0.00330 0.00657 Z2 X3 Y3 Z3 X4 Z2 0.01333 X3 0.00404 0.15063 Y3 -0.00614 -0.07315 0.06616 Z3 0.00558 -0.04189 0.02420 0.01333 X4 -0.00403 -0.04567 -0.00583 -0.00734 0.15062 Y4 -0.00613 0.00582 0.00632 -0.00043 0.07316 Z4 0.00558 0.00733 -0.00043 0.00558 0.04190 Y4 Z4 Y4 0.06617 Z4 0.02418 0.01333 ITU= 0 Eigenvalues --- 0.07093 0.07295 0.07295 0.28151 0.36642 Eigenvalues --- 0.36643 Quadratic step=5.378D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.287D-01. Angle between NR and scaled steps= 17.20 degrees. Angle between quadratic step and forces= 12.50 degrees. ClnCor: largest displacement from symmetrization is 2.00D-05 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.97D-16 for atom 4. TrRot= 0.000000 0.000000 -0.000002 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 0.22578 0.01348 0.00000 -0.02107 -0.02107 0.20471 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.53042 0.06518 0.00000 0.17270 0.17270 3.70312 Z2 -1.27494 -0.00449 0.00000 0.00703 0.00702 -1.26791 X3 3.05743 0.05644 0.00000 0.14956 0.14956 3.20700 Y3 -1.76521 -0.03259 0.00000 -0.08635 -0.08635 -1.85156 Z3 -1.27494 -0.00449 0.00000 0.00703 0.00702 -1.26791 X4 -3.05743 -0.05644 0.00000 -0.14956 -0.14956 -3.20700 Y4 -1.76521 -0.03259 0.00000 -0.08635 -0.08635 -1.85156 Z4 -1.27494 -0.00449 0.00000 0.00703 0.00702 -1.26791 Item Value Threshold Converged? Maximum Force 0.065181 0.000450 NO RMS Force 0.032897 0.000300 NO Maximum Displacement 0.172702 0.001800 NO RMS Displacement 0.086636 0.001200 NO Predicted change in Energy=-2.249090D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-BEA9254|Freq|RB3LYP|Gen|I3N1|BEA|09-May-2019|0||# freq b3lyp/ gen pop=(full,nbo) geom=connectivity pseudo=read gfinput||NH3 frequenc y and MOs||0,1|N,0.,-0.0000004757,0.119476|I,0.,1.86821719,-0.6746679| I,1.6179239583,-0.9341093086,-0.6746679|I,-1.6179239583,-0.9341093086, -0.6746679||Version=IA32W-G09RevD.01|State=1-A|HF=-88.7760467|RMSD=3.0 42e-009|RMSF=3.290e-002|ZeroPoint=0.0049229|Thermal=0.0102457|Dipole=0 .,0.,-0.7335166|DipoleDeriv=0.3392916,0.0000066,0.,-0.0000066,0.339204 6,-0.0000211,0.,-0.0001582,-0.1850145,0.1017937,0.0000188,0.0000012,0. 0000232,-0.3276773,0.1544603,-0.0000112,0.2343509,0.0616242,-0.2204473 ,0.1860156,0.1337669,0.1860978,-0.0056457,-0.0772275,0.2029768,-0.1171 296,0.0616525,-0.2204108,-0.186041,-0.1337681,-0.1861145,-0.0056821,-0 .0772254,-0.2029657,-0.1171489,0.0616525|Polar=67.7105682,0.,67.703351 1,0.,-0.0000583,16.1727171|PG=C03 [C3(N1),X(I3)]|NImag=0||0.20711804,0 .,0.20712769,0.,0.00000824,0.07350713,-0.01057288,-0.00000079,0.000004 85,0.02392739,-0.00000079,-0.12751556,0.03523880,-0.00000648,0.1928666 2,0.00000810,0.06064592,-0.02449592,-0.00001126,-0.04837223,0.01332636 ,-0.09827558,0.05063376,0.03051982,-0.00668552,0.01668932,0.00403731,0 .15063421,0.05063239,-0.03980707,-0.01762545,0.02833979,-0.03266772,-0 .00614224,-0.07314885,0.06615803,0.05251745,-0.03033207,-0.02449985,-0 .00329434,0.00656031,0.00558459,-0.04188566,0.02419552,0.01332679,-0.0 9827694,-0.05063298,-0.03052467,-0.00667293,-0.01668205,-0.00403415,-0 .04566747,-0.00583251,-0.00733807,0.15062298,-0.05063161,-0.03980571,- 0.01761706,-0.02833252,-0.03268031,-0.00613301,0.00581797,0.00631556,- 0.00042525,0.07315533,0.06616926,-0.05252555,-0.03031803,-0.02449985,0 .00330075,0.00656766,0.00558459,0.00732849,-0.00042713,0.00558292,0.04 189692,0.02417601,0.01332679||0.,-0.00000047,-0.01348148,-0.00000223,- 0.06518080,0.00449439,-0.05644167,0.03259257,0.00449355,0.05644390,0.0 3258870,0.00449355|||@ THE CAUTIOUS SELDOM ERR...CONFUCIUS 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 Thu May 09 18:20:17 2019.