Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8740. 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 02-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\oja16\Desktop\3rdyearlab\ni3_freq_oa.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # freq b3lyp/gen pop=(nbo,full) 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; ---------------------- NI3 Frequency Analysis ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.64823 I 0. 2.07611 -0.02854 I -1.79796 -1.03805 -0.02854 I 1.79796 -1.03805 -0.02854 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 0.648231 2 53 0 0.000000 2.076106 -0.028538 3 53 0 -1.797961 -1.038053 -0.028538 4 53 0 1.797961 -1.038053 -0.028538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183628 0.000000 3 I 2.183629 3.595921 0.000000 4 I 2.183629 3.595921 3.595922 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 0.648231 2 53 0 0.000000 2.076106 -0.028538 3 53 0 -1.797961 -1.038053 -0.028538 4 53 0 1.797961 -1.038053 -0.028538 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6113665 0.6113665 0.3079881 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 57.2563400035 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= 8.47D-02 NBF= 24 14 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 24 14 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ExpMin= 1.05D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1161146. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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) = -88.8085885099 A.U. after 16 cycles NFock= 16 Conv=0.31D-09 -V/T= 2.3932 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 **** Warning!!: The smallest alpha delta epsilon is 0.88751815D-01 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Keep R1 ints in memory in symmetry-blocked form, NReq=1137127. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 3.73D-15 1.11D-08 XBig12= 2.05D+02 8.44D+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= 2.01D+01 1.78D+00. 9 vectors produced by pass 2 Test12= 3.73D-15 1.11D-08 XBig12= 1.03D+00 4.59D-01. 9 vectors produced by pass 3 Test12= 3.73D-15 1.11D-08 XBig12= 1.84D-02 3.91D-02. 9 vectors produced by pass 4 Test12= 3.73D-15 1.11D-08 XBig12= 9.34D-05 2.57D-03. 9 vectors produced by pass 5 Test12= 3.73D-15 1.11D-08 XBig12= 1.37D-07 1.18D-04. 4 vectors produced by pass 6 Test12= 3.73D-15 1.11D-08 XBig12= 3.53D-10 8.27D-06. 3 vectors produced by pass 7 Test12= 3.73D-15 1.11D-08 XBig12= 1.06D-12 3.24D-07. 1 vectors produced by pass 8 Test12= 3.73D-15 1.11D-08 XBig12= 2.62D-15 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 62 with 9 vectors. Isotropic polarizability for W= 0.000000 68.60 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) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.47087 -0.87773 -0.70076 -0.70076 -0.63511 Alpha occ. eigenvalues -- -0.42277 -0.42277 -0.37574 -0.30236 -0.30236 Alpha occ. eigenvalues -- -0.28095 -0.28095 -0.26769 -0.25777 Alpha virt. eigenvalues -- -0.16901 -0.09067 -0.09067 0.34122 0.34666 Alpha virt. eigenvalues -- 0.34666 0.36521 0.36521 0.36914 0.40342 Alpha virt. eigenvalues -- 0.40342 0.44568 0.69020 0.78031 0.78031 Alpha virt. eigenvalues -- 0.99454 1.62984 1.62984 1.67663 1.70554 Alpha virt. eigenvalues -- 1.70554 8.59210 10.07990 10.07990 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.47087 -0.87773 -0.70076 -0.70076 -0.63511 1 1 N 1S 0.99528 -0.18760 0.00000 0.00000 -0.11264 2 2S 0.02898 0.38285 0.00000 0.00000 0.24386 3 2PX 0.00000 0.00000 -0.13189 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.13189 0.00000 5 2PZ -0.00177 -0.07464 0.00000 0.00000 0.00050 6 3S -0.01255 0.48005 0.00000 0.00000 0.36329 7 3PX 0.00000 0.00000 -0.07837 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07837 0.00000 9 3PZ 0.00176 -0.07218 0.00000 0.00000 -0.01436 10 4D 0 0.00015 -0.00961 0.00000 0.00000 -0.00323 11 4D+1 0.00000 0.00000 0.01238 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00000 -0.01238 0.00000 13 4D+2 0.00000 0.00000 0.00000 -0.00961 0.00000 14 4D-2 0.00000 0.00000 0.00961 0.00000 0.00000 15 2 I 1S 0.00010 0.09226 0.00000 0.31437 -0.21107 16 2S 0.00122 0.12301 0.00000 0.49980 -0.35873 17 3PX 0.00000 0.00000 -0.01548 0.00000 0.00000 18 3PY -0.00057 -0.06094 0.00000 -0.03313 -0.04814 19 3PZ 0.00010 0.01389 0.00000 0.00981 0.02232 20 4PX 0.00000 0.00000 -0.00034 0.00000 0.00000 21 4PY -0.00109 0.00310 0.00000 -0.01107 -0.00986 22 4PZ 0.00033 0.00126 0.00000 -0.00423 0.00883 23 3 I 1S 0.00010 0.09226 0.27225 -0.15718 -0.21107 24 2S 0.00122 0.12301 0.43284 -0.24990 -0.35873 25 3PX 0.00049 0.05278 0.02098 -0.02105 0.04169 26 3PY 0.00029 0.03047 0.02105 0.00332 0.02407 27 3PZ 0.00010 0.01389 0.00850 -0.00491 0.02232 28 4PX 0.00094 -0.00269 0.00821 -0.00494 0.00854 29 4PY 0.00055 -0.00155 0.00494 -0.00251 0.00493 30 4PZ 0.00033 0.00126 -0.00367 0.00212 0.00883 31 4 I 1S 0.00010 0.09226 -0.27225 -0.15718 -0.21107 32 2S 0.00122 0.12301 -0.43284 -0.24990 -0.35873 33 3PX -0.00049 -0.05278 0.02098 0.02105 -0.04169 34 3PY 0.00029 0.03047 -0.02105 0.00332 0.02407 35 3PZ 0.00010 0.01389 -0.00850 -0.00491 0.02232 36 4PX -0.00094 0.00269 0.00821 0.00494 -0.00854 37 4PY 0.00055 -0.00155 -0.00494 -0.00251 0.00493 38 4PZ 0.00033 0.00126 0.00367 0.00212 0.00883 6 7 8 9 10 (E)--O (E)--O (A1)--O (E)--O (E)--O Eigenvalues -- -0.42277 -0.42277 -0.37574 -0.30236 -0.30236 1 1 N 1S 0.00000 0.00000 -0.04098 0.00000 0.00000 2 2S 0.00000 0.00000 0.10894 0.00000 0.00000 3 2PX 0.00000 0.41177 0.00000 -0.09221 0.00000 4 2PY 0.41177 0.00000 0.00000 0.00000 -0.09221 5 2PZ 0.00000 0.00000 0.40696 0.00000 0.00000 6 3S 0.00000 0.00000 0.12531 0.00000 0.00000 7 3PX 0.00000 0.32405 0.00000 -0.06062 0.00000 8 3PY 0.32405 0.00000 0.00000 0.00000 -0.06062 9 3PZ 0.00000 0.00000 0.32570 0.00000 0.00000 10 4D 0 0.00000 0.00000 -0.02355 0.00000 0.00000 11 4D+1 0.00000 -0.02422 0.00000 -0.00184 0.00000 12 4D-1 -0.02422 0.00000 0.00000 0.00000 -0.00184 13 4D+2 -0.00785 0.00000 0.00000 0.00000 0.01668 14 4D-2 0.00000 -0.00785 0.00000 0.01668 0.00000 15 2 I 1S -0.09257 0.00000 0.01955 0.00000 -0.00583 16 2S -0.19958 0.00000 0.04746 0.00000 -0.00783 17 3PX 0.00000 0.11485 0.00000 0.38434 0.00000 18 3PY -0.27960 0.00000 0.13767 0.00000 0.03750 19 3PZ 0.11355 0.00000 0.15695 0.00000 -0.25126 20 4PX 0.00000 0.07181 0.00000 0.34133 0.00000 21 4PY -0.14644 0.00000 0.09884 0.00000 0.01047 22 4PZ 0.05020 0.00000 0.13000 0.00000 -0.20828 23 3 I 1S 0.04629 0.08017 0.01955 0.00505 0.00291 24 2S 0.09979 0.17284 0.04746 0.00678 0.00391 25 3PX -0.17080 -0.18099 -0.11923 0.12421 -0.15019 26 3PY 0.01624 -0.17080 -0.06883 -0.15019 0.29763 27 3PZ -0.05677 -0.09833 0.15695 0.21759 0.12563 28 4PX -0.09451 -0.09187 -0.08560 0.09318 -0.14327 29 4PY 0.01725 -0.09451 -0.04942 -0.14327 0.25862 30 4PZ -0.02510 -0.04348 0.13000 0.18037 0.10414 31 4 I 1S 0.04629 -0.08017 0.01955 -0.00505 0.00291 32 2S 0.09979 -0.17284 0.04746 -0.00678 0.00391 33 3PX 0.17080 -0.18099 0.11923 0.12421 0.15019 34 3PY 0.01624 0.17080 -0.06883 0.15019 0.29763 35 3PZ -0.05677 0.09833 0.15695 -0.21759 0.12563 36 4PX 0.09451 -0.09187 0.08560 0.09318 0.14327 37 4PY 0.01725 0.09451 -0.04942 0.14327 0.25862 38 4PZ -0.02510 0.04348 0.13000 -0.18037 0.10414 11 12 13 14 15 (E)--O (E)--O (A2)--O (A1)--O (A1)--V Eigenvalues -- -0.28095 -0.28095 -0.26769 -0.25777 -0.16901 1 1 N 1S 0.00000 0.00000 0.00000 -0.06023 -0.07339 2 2S 0.00000 0.00000 0.00000 0.14209 0.13923 3 2PX 0.00000 0.05503 0.00000 0.00000 0.00000 4 2PY -0.05503 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.30802 -0.38281 6 3S 0.00000 0.00000 0.00000 0.28409 0.52647 7 3PX 0.00000 0.03475 0.00000 0.00000 0.00000 8 3PY -0.03475 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.25576 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-0.00001 30 4PZ -0.01639 0.00472 0.00157 -0.00968 0.00013 31 4 I 1S -0.00784 -0.00183 -0.00061 -0.00009 0.00003 32 2S -0.03229 -0.01220 -0.00407 -0.00206 0.00004 33 3PX 0.00131 0.03338 0.01872 0.01598 -0.00015 34 3PY 0.00044 0.01872 -0.00016 0.00533 -0.00005 35 3PZ -0.00655 0.00879 0.00293 -0.00332 0.00017 36 4PX -0.02035 0.01391 0.01086 0.01344 -0.00002 37 4PY -0.00678 0.01086 -0.00408 0.00448 -0.00001 38 4PZ -0.01639 0.00472 0.00157 -0.00968 0.00013 11 12 13 14 15 11 4D+1 0.00178 12 4D-1 0.00000 0.00178 13 4D+2 0.00000 0.00000 0.00095 14 4D-2 0.00000 0.00000 0.00000 0.00095 15 2 I 1S 0.00000 0.00011 0.00023 0.00000 0.32201 16 2S 0.00000 0.00008 0.00029 0.00000 0.42731 17 3PX 0.00003 0.00000 0.00000 0.00048 0.00000 18 3PY 0.00000 0.00135 0.00081 0.00000 0.00000 19 3PZ 0.00000 0.00004 0.00022 0.00000 0.00000 20 4PX 0.00000 0.00000 0.00000 0.00071 0.00000 21 4PY 0.00000 0.00040 0.00013 0.00000 0.00000 22 4PZ 0.00000 0.00024 0.00008 0.00000 0.00000 23 3 I 1S 0.00008 0.00003 0.00006 0.00018 0.00000 24 2S 0.00006 0.00002 0.00007 0.00022 0.00000 25 3PX 0.00069 0.00033 -0.00004 0.00077 0.00001 26 3PY 0.00033 0.00003 0.00060 -0.00004 -0.00003 27 3PZ 0.00003 0.00001 0.00005 0.00016 0.00000 28 4PX 0.00019 0.00012 0.00004 0.00023 0.00035 29 4PY 0.00012 -0.00002 0.00052 0.00004 -0.00092 30 4PZ 0.00018 0.00006 0.00002 0.00006 0.00000 31 4 I 1S 0.00008 0.00003 0.00006 0.00018 0.00000 32 2S 0.00006 0.00002 0.00007 0.00022 0.00000 33 3PX 0.00069 0.00033 -0.00004 0.00077 0.00001 34 3PY 0.00033 0.00003 0.00060 -0.00004 -0.00003 35 3PZ 0.00003 0.00001 0.00005 0.00016 0.00000 36 4PX 0.00019 0.00012 0.00004 0.00023 0.00035 37 4PY 0.00012 -0.00002 0.00052 0.00004 -0.00092 38 4PZ 0.00018 0.00006 0.00002 0.00006 0.00000 16 17 18 19 20 16 2S 0.87223 17 3PX 0.00000 0.66392 18 3PY 0.00000 0.00000 0.33151 19 3PZ 0.00000 0.00000 0.00000 0.64081 20 4PX 0.00000 0.42416 0.00000 0.00000 0.51839 21 4PY 0.00000 0.00000 0.15388 0.00000 0.00000 22 4PZ 0.00000 0.00000 0.00000 0.39745 0.00000 23 3 I 1S 0.00000 -0.00002 0.00000 0.00000 -0.00063 24 2S 0.00011 -0.00052 0.00010 0.00000 -0.00280 25 3PX 0.00031 -0.00005 -0.00016 0.00000 -0.00058 26 3PY -0.00074 -0.00032 -0.00063 0.00000 -0.00410 27 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 28 4PX 0.00170 -0.00038 -0.00048 0.00000 -0.00056 29 4PY -0.00390 -0.00364 -0.00693 0.00000 -0.01089 30 4PZ 0.00000 0.00000 0.00000 0.00025 0.00000 31 4 I 1S 0.00000 -0.00002 0.00000 0.00000 -0.00063 32 2S 0.00011 -0.00052 0.00010 0.00000 -0.00280 33 3PX 0.00031 -0.00005 -0.00016 0.00000 -0.00058 34 3PY -0.00074 -0.00032 -0.00063 0.00000 -0.00410 35 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 36 4PX 0.00170 -0.00038 -0.00048 0.00000 -0.00056 37 4PY -0.00390 -0.00364 -0.00693 0.00000 -0.01089 38 4PZ 0.00000 0.00000 0.00000 0.00025 0.00000 21 22 23 24 25 21 4PY 0.14851 22 4PZ 0.00000 0.47544 23 3 I 1S 0.00007 0.00000 0.32201 24 2S 0.00060 0.00000 0.42731 0.87223 25 3PX -0.00095 0.00000 0.00000 0.00000 0.41461 26 3PY -0.00580 0.00000 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00025 0.00000 0.00000 0.00000 28 4PX 0.00001 0.00000 0.00000 0.00000 0.22145 29 4PY -0.01480 0.00000 0.00000 0.00000 0.00000 30 4PZ 0.00000 0.00132 0.00000 0.00000 0.00000 31 4 I 1S 0.00007 0.00000 0.00000 0.00000 -0.00002 32 2S 0.00060 0.00000 0.00000 0.00011 -0.00042 33 3PX -0.00095 0.00000 -0.00002 -0.00042 -0.00115 34 3PY -0.00580 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00025 0.00000 0.00000 0.00000 36 4PX 0.00001 0.00000 -0.00057 -0.00220 -0.01160 37 4PY -0.01480 0.00000 0.00000 0.00000 0.00000 38 4PZ 0.00000 0.00132 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PY 0.58081 27 3PZ 0.00000 0.64081 28 4PX 0.00000 0.00000 0.24098 29 4PY 0.35659 0.00000 0.00000 0.42592 30 4PZ 0.00000 0.39745 0.00000 0.00000 0.47544 31 4 I 1S 0.00000 0.00000 -0.00057 0.00000 0.00000 32 2S 0.00000 0.00000 -0.00220 0.00000 0.00000 33 3PX 0.00000 0.00000 -0.01160 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00017 0.00000 35 3PZ 0.00000 0.00001 0.00000 0.00000 0.00025 36 4PX 0.00000 0.00000 -0.02736 0.00000 0.00000 37 4PY 0.00017 0.00000 0.00000 0.00111 0.00000 38 4PZ 0.00000 0.00025 0.00000 0.00000 0.00132 31 32 33 34 35 31 4 I 1S 0.32201 32 2S 0.42731 0.87223 33 3PX 0.00000 0.00000 0.41461 34 3PY 0.00000 0.00000 0.00000 0.58081 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.64081 36 4PX 0.00000 0.00000 0.22145 0.00000 0.00000 37 4PY 0.00000 0.00000 0.00000 0.35659 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.39745 36 37 38 36 4PX 0.24098 37 4PY 0.00000 0.42592 38 4PZ 0.00000 0.00000 0.47544 Gross orbital populations: 1 1 1 N 1S 1.99786 2 2S 0.88676 3 2PX 0.61764 4 2PY 0.61764 5 2PZ 0.78645 6 3S 1.10131 7 3PX 0.54146 8 3PY 0.54146 9 3PZ 0.65115 10 4D 0 0.00176 11 4D+1 0.00515 12 4D-1 0.00515 13 4D+2 0.00540 14 4D-2 0.00540 15 2 I 1S 0.73787 16 2S 1.23567 17 3PX 1.08057 18 3PY 0.59401 19 3PZ 1.04368 20 4PX 0.90043 21 4PY 0.29916 22 4PZ 0.85376 23 3 I 1S 0.73787 24 2S 1.23567 25 3PX 0.71565 26 3PY 0.95893 27 3PZ 1.04368 28 4PX 0.44948 29 4PY 0.75011 30 4PZ 0.85376 31 4 I 1S 0.73787 32 2S 1.23567 33 3PX 0.71565 34 3PY 0.95893 35 3PZ 1.04368 36 4PX 0.44948 37 4PY 0.75011 38 4PZ 0.85376 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.535995 0.076198 0.076198 0.076198 2 I 0.076198 6.778390 -0.054726 -0.054726 3 I 0.076198 -0.054726 6.778390 -0.054726 4 I 0.076198 -0.054726 -0.054726 6.778390 Mulliken charges: 1 1 N -0.764589 2 I 0.254863 3 I 0.254863 4 I 0.254863 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.764589 2 I 0.254863 3 I 0.254863 4 I 0.254863 APT charges: 1 1 N 0.636355 2 I -0.212160 3 I -0.212129 4 I -0.212129 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.636355 2 I -0.212160 3 I -0.212129 4 I -0.212129 Electronic spatial extent (au): = 476.2470 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3109 Tot= 1.3109 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5803 YY= -61.5803 ZZ= -68.4377 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2858 YY= 2.2858 ZZ= -4.5716 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 17.0127 ZZZ= -7.7801 XYY= 0.0000 XXY= -17.0127 XXZ= -7.7431 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7431 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -804.5765 YYYY= -804.5765 ZZZZ= -131.6385 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -10.0269 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -268.1922 XXZZ= -171.4932 YYZZ= -171.4932 XXYZ= 10.0269 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.725634000352D+01 E-N=-3.074386040575D+02 KE= 6.374382078352D+01 Symmetry A' KE= 5.774121889229D+01 Symmetry A" KE= 6.002601891234D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.470870 22.065444 2 (A1)--O -0.877728 1.502442 3 (E)--O -0.700757 0.419932 4 (E)--O -0.700757 0.419932 5 (A1)--O -0.635107 0.892993 6 (E)--O -0.422766 0.988469 7 (E)--O -0.422766 0.988469 8 (A1)--O -0.375737 0.986185 9 (E)--O -0.302364 0.505213 10 (E)--O -0.302364 0.505213 11 (E)--O -0.280948 0.532727 12 (E)--O -0.280948 0.532727 13 (A2)--O -0.267693 0.554960 14 (A1)--O -0.257766 0.977204 15 (A1)--V -0.169014 1.206025 16 (E)--V -0.090673 1.376659 17 (E)--V -0.090673 1.376659 18 (A1)--V 0.341222 0.849699 19 (E)--V 0.346659 0.935875 20 (E)--V 0.346659 0.935875 21 (E)--V 0.365214 0.855361 22 (E)--V 0.365214 0.855361 23 (A1)--V 0.369142 0.971823 24 (E)--V 0.403416 0.867175 25 (E)--V 0.403416 0.867175 26 (A2)--V 0.445684 0.886869 27 (A1)--V 0.690197 2.727380 28 (E)--V 0.780315 2.861145 29 (E)--V 0.780315 2.861145 30 (A1)--V 0.994545 3.097983 31 (E)--V 1.629840 2.816452 32 (E)--V 1.629840 2.816452 33 (A1)--V 1.676626 2.862882 34 (E)--V 1.705536 2.961550 35 (E)--V 1.705536 2.961550 36 (A1)--V 8.592095 2.420634 37 (E)--V 10.079902 2.657153 38 (E)--V 10.079902 2.657153 Total kinetic energy from orbitals= 6.374382078352D+01 Exact polarizability: 96.324 0.000 96.325 0.000 -0.001 13.143 Approx polarizability: 154.664 0.000 154.664 0.000 0.000 26.511 ******************************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 Frequency Analysis Storage needed: 4538 in NPA, 5920 in NBO ( 805306272 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99995 -14.38229 2 N 1 S Val( 2S) 1.86218 -0.81119 3 N 1 S Ryd( 3S) 0.00132 1.02256 4 N 1 px Val( 2p) 1.24614 -0.31498 5 N 1 px Ryd( 3p) 0.00087 0.80462 6 N 1 py Val( 2p) 1.24614 -0.31498 7 N 1 py Ryd( 3p) 0.00087 0.80462 8 N 1 pz Val( 2p) 1.47502 -0.30505 9 N 1 pz Ryd( 3p) 0.00064 0.67036 10 N 1 dxy Ryd( 3d) 0.00102 1.65395 11 N 1 dxz Ryd( 3d) 0.00188 1.65360 12 N 1 dyz Ryd( 3d) 0.00188 1.65360 13 N 1 dx2y2 Ryd( 3d) 0.00102 1.65395 14 N 1 dz2 Ryd( 3d) 0.00135 1.65932 15 I 2 S Val( 5S) 1.94407 -0.66385 16 I 2 S Ryd( 6S) 0.00026 9.44903 17 I 2 px Val( 5p) 1.98220 -0.29146 18 I 2 px Ryd( 6p) 0.00080 0.41282 19 I 2 py Val( 5p) 0.89747 -0.24872 20 I 2 py Ryd( 6p) 0.00261 0.45035 21 I 2 pz Val( 5p) 1.89166 -0.28441 22 I 2 pz Ryd( 6p) 0.00084 0.38765 23 I 3 S Val( 5S) 1.94407 -0.66385 24 I 3 S Ryd( 6S) 0.00026 9.44903 25 I 3 px Val( 5p) 1.16865 -0.25940 26 I 3 px Ryd( 6p) 0.00216 0.44097 27 I 3 py Val( 5p) 1.71102 -0.28078 28 I 3 py Ryd( 6p) 0.00125 0.42220 29 I 3 pz Val( 5p) 1.89166 -0.28441 30 I 3 pz Ryd( 6p) 0.00084 0.38765 31 I 4 S Val( 5S) 1.94407 -0.66385 32 I 4 S Ryd( 6S) 0.00026 9.44903 33 I 4 px Val( 5p) 1.16865 -0.25940 34 I 4 px Ryd( 6p) 0.00216 0.44097 35 I 4 py Val( 5p) 1.71102 -0.28078 36 I 4 py Ryd( 6p) 0.00125 0.42220 37 I 4 pz Val( 5p) 1.89166 -0.28441 38 I 4 pz Ryd( 6p) 0.00084 0.38765 [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 -0.84027 1.99995 5.82948 0.01084 7.84027 I 2 0.28009 46.00000 6.71541 0.00451 52.71991 I 3 0.28009 46.00000 6.71541 0.00451 52.71991 I 4 0.28009 46.00000 6.71541 0.00451 52.71991 ======================================================================= * Total * 0.00000 139.99995 25.97569 0.02436 166.00000 Natural Population -------------------------------------------------------- Effective Core 138.00000 Core 1.99995 ( 99.9976% of 2) Valence 25.97569 ( 99.9065% of 26) Natural Minimal Basis 165.97564 ( 99.9853% of 166) Natural Rydberg Basis 0.02436 ( 0.0147% of 166) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.86)2p( 3.97)3d( 0.01) I 2 [core]5S( 1.94)5p( 4.77) I 3 [core]5S( 1.94)5p( 4.77) I 4 [core]5S( 1.94)5p( 4.77) 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) 1.90 165.80445 0.19555 1 3 0 10 0 0 0.08 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 138.00000 Core 1.99995 ( 99.998% of 2) Valence Lewis 25.80450 ( 99.248% of 26) ================== ============================ Total Lewis 165.80445 ( 99.882% of 166) ----------------------------------------------------- Valence non-Lewis 0.18612 ( 0.112% of 166) Rydberg non-Lewis 0.00943 ( 0.006% of 166) ================== ============================ Total non-Lewis 0.19555 ( 0.118% of 166) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99849) BD ( 1) N 1 - I 2 ( 62.84%) 0.7927* N 1 s( 6.90%)p13.48( 92.98%)d 0.02( 0.12%) 0.0000 0.2624 0.0104 0.0000 0.0000 0.8157 -0.0023 -0.5141 -0.0015 0.0000 0.0000 -0.0303 -0.0173 0.0053 ( 37.16%) 0.6096* I 2 s( 4.12%)p23.29( 95.88%) 0.2023 0.0156 0.0000 0.0000 -0.9468 0.0536 0.2430 -0.0220 2. (1.99849) BD ( 1) N 1 - I 3 ( 62.84%) 0.7927* N 1 s( 6.90%)p13.48( 92.98%)d 0.02( 0.12%) 0.0000 -0.2624 -0.0104 0.7065 -0.0020 0.4079 -0.0012 0.5141 0.0015 -0.0150 -0.0263 -0.0152 -0.0086 -0.0053 ( 37.16%) 0.6096* I 3 s( 4.12%)p23.29( 95.88%) -0.2023 -0.0156 -0.8200 0.0464 -0.4734 0.0268 -0.2430 0.0220 3. (1.99849) BD ( 1) N 1 - I 4 ( 62.84%) 0.7927* N 1 s( 6.90%)p13.48( 92.98%)d 0.02( 0.12%) 0.0000 0.2624 0.0104 0.7065 -0.0020 -0.4079 0.0012 -0.5141 -0.0015 -0.0150 -0.0263 0.0152 0.0086 0.0053 ( 37.16%) 0.6096* I 4 s( 4.12%)p23.29( 95.88%) 0.2023 0.0156 -0.8200 0.0464 0.4734 -0.0268 0.2430 -0.0220 4. (1.99995) 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. (1.99889) LP ( 1) N 1 s( 79.31%)p 0.26( 20.64%)d 0.00( 0.05%) 0.0000 0.8906 -0.0047 0.0000 0.0000 0.0000 0.0000 0.4542 0.0119 0.0000 0.0000 0.0000 0.0000 -0.0214 6. (1.99963) LP ( 1) I 2 s( 83.33%)p 0.20( 16.67%) 0.9129 -0.0014 0.0000 0.0000 0.0926 -0.0077 -0.3975 -0.0009 7. (1.98248) LP ( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 0.0118 0.0000 0.0000 0.0000 0.0000 8. (1.95460) LP ( 3) I 2 s( 12.57%)p 6.95( 87.43%) 0.3546 0.0005 0.0000 0.0000 0.3028 0.0045 0.8846 0.0089 9. (1.99963) LP ( 1) I 3 s( 83.33%)p 0.20( 16.67%) 0.9129 -0.0014 -0.0802 0.0066 -0.0463 0.0038 -0.3975 -0.0009 10. (1.98248) LP ( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 -0.0059 0.8660 0.0102 0.0000 0.0000 11. (1.95460) LP ( 3) I 3 s( 12.57%)p 6.95( 87.43%) 0.3546 0.0005 -0.2622 -0.0039 -0.1514 -0.0022 0.8846 0.0089 12. (1.99963) LP ( 1) I 4 s( 83.33%)p 0.20( 16.67%) 0.9129 -0.0014 0.0802 -0.0066 -0.0463 0.0038 -0.3975 -0.0009 13. (1.98248) LP ( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.0059 0.8660 0.0102 0.0000 0.0000 14. (1.95460) LP ( 3) I 4 s( 12.57%)p 6.95( 87.43%) 0.3546 0.0005 0.2622 0.0039 -0.1514 -0.0022 0.8846 0.0089 15. (0.00136) RY*( 1) N 1 s( 76.48%)p 0.05( 3.80%)d 0.26( 19.72%) 0.0000 -0.0083 0.8745 0.0000 0.0000 0.0000 0.0000 0.0095 -0.1947 0.0000 0.0000 0.0000 0.0000 -0.4441 16. (0.00104) RY*( 2) N 1 s( 0.00%)p 1.00( 71.90%)d 0.39( 28.10%) 0.0000 0.0000 0.0000 -0.0093 0.8479 0.0000 0.0000 0.0000 0.0000 -0.5299 -0.0131 0.0000 0.0000 0.0000 17. (0.00104) RY*( 3) N 1 s( 0.00%)p 1.00( 71.90%)d 0.39( 28.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0093 0.8479 0.0000 0.0000 0.0000 0.0000 -0.0131 -0.5299 0.0000 18. (0.00037) RY*( 4) N 1 s( 0.00%)p 1.00( 20.28%)d 3.93( 79.72%) 0.0000 0.0000 0.0000 -0.0021 0.4503 0.0000 0.0000 0.0000 0.0000 0.7332 -0.5096 0.0000 0.0000 0.0000 19. (0.00037) RY*( 5) N 1 s( 0.00%)p 1.00( 20.28%)d 3.93( 79.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.4503 0.0000 0.0000 0.0000 0.0000 -0.5096 0.7332 0.0000 20. (0.00031) RY*( 6) N 1 s( 3.03%)p31.76( 96.20%)d 0.26( 0.77%) 0.0000 -0.0112 0.1737 0.0000 0.0000 0.0000 0.0000 -0.0060 0.9808 0.0000 0.0000 0.0000 0.0000 -0.0879 21. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 8.00%)d11.50( 92.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0418 0.2797 0.0000 0.0000 0.0000 0.0000 0.8595 0.4257 0.0000 22. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 8.00%)d11.50( 92.00%) 0.0000 0.0000 0.0000 0.0418 0.2797 0.0000 0.0000 0.0000 0.0000 0.4257 0.8595 0.0000 0.0000 0.0000 23. (0.00000) RY*( 9) N 1 s( 20.49%)p 0.00( 0.06%)d 3.88( 79.45%) 24. (0.00070) RY*( 1) I 2 s( 8.18%)p11.22( 91.82%) -0.0062 0.2860 0.0000 0.0000 0.0573 0.8734 -0.0178 -0.3896 25. (0.00052) RY*( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0118 0.9999 0.0000 0.0000 0.0000 0.0000 26. (0.00027) RY*( 3) I 2 s( 17.07%)p 4.86( 82.93%) -0.0004 0.4131 0.0000 0.0000 -0.0016 0.2547 -0.0096 0.8743 27. (0.00001) RY*( 4) I 2 s( 74.73%)p 0.34( 25.27%) 28. (0.00070) RY*( 1) I 3 s( 8.18%)p11.22( 91.82%) -0.0062 0.2860 -0.0496 -0.7564 -0.0287 -0.4367 -0.0178 -0.3896 29. (0.00052) RY*( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0059 -0.5000 -0.0102 0.8660 0.0000 0.0000 30. (0.00027) RY*( 3) I 3 s( 17.07%)p 4.86( 82.93%) -0.0004 0.4131 0.0014 -0.2206 0.0008 -0.1273 -0.0096 0.8743 31. (0.00001) RY*( 4) I 3 s( 74.73%)p 0.34( 25.27%) 32. (0.00070) RY*( 1) I 4 s( 8.18%)p11.22( 91.82%) -0.0062 0.2860 0.0496 0.7564 -0.0287 -0.4367 -0.0178 -0.3896 33. (0.00052) RY*( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0059 0.5000 -0.0102 0.8660 0.0000 0.0000 34. (0.00027) RY*( 3) I 4 s( 17.07%)p 4.86( 82.93%) -0.0004 0.4131 -0.0014 0.2206 0.0008 -0.1273 -0.0096 0.8743 35. (0.00001) RY*( 4) I 4 s( 74.73%)p 0.34( 25.27%) 36. (0.06204) BD*( 1) N 1 - I 2 ( 37.16%) 0.6096* N 1 s( 6.90%)p13.48( 92.98%)d 0.02( 0.12%) 0.0000 -0.2624 -0.0104 0.0000 0.0000 -0.8157 0.0023 0.5141 0.0015 0.0000 0.0000 0.0303 0.0173 -0.0053 ( 62.84%) -0.7927* I 2 s( 4.12%)p23.29( 95.88%) -0.2023 -0.0156 0.0000 0.0000 0.9468 -0.0536 -0.2430 0.0220 37. (0.06204) BD*( 1) N 1 - I 3 ( 37.16%) 0.6096* N 1 s( 6.90%)p13.48( 92.98%)d 0.02( 0.12%) 0.0000 0.2624 0.0104 -0.7065 0.0020 -0.4079 0.0012 -0.5141 -0.0015 0.0150 0.0263 0.0152 0.0086 0.0053 ( 62.84%) -0.7927* I 3 s( 4.12%)p23.29( 95.88%) 0.2023 0.0156 0.8200 -0.0464 0.4734 -0.0268 0.2430 -0.0220 38. (0.06204) BD*( 1) N 1 - I 4 ( 37.16%) 0.6096* N 1 s( 6.90%)p13.48( 92.98%)d 0.02( 0.12%) 0.0000 -0.2624 -0.0104 -0.7065 0.0020 0.4079 -0.0012 0.5141 0.0015 0.0150 0.0263 -0.0152 -0.0086 -0.0053 ( 62.84%) -0.7927* I 4 s( 4.12%)p23.29( 95.88%) -0.2023 -0.0156 0.8200 -0.0464 -0.4734 0.0268 -0.2430 0.0220 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 2 108.1 90.0 122.4 90.0 14.3 76.1 270.0 4.2 2. BD ( 1) N 1 - I 3 108.1 210.0 122.4 210.0 14.3 76.1 30.0 4.2 3. BD ( 1) N 1 - I 4 108.1 330.0 122.4 330.0 14.3 76.1 150.0 4.2 7. LP ( 2) I 2 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 3) I 2 -- -- 19.0 90.0 -- -- -- -- 10. LP ( 2) I 3 -- -- 90.0 120.0 -- -- -- -- 11. LP ( 3) I 3 -- -- 19.0 210.0 -- -- -- -- 13. LP ( 2) I 4 -- -- 90.0 60.0 -- -- -- -- 14. LP ( 3) I 4 -- -- 19.0 330.0 -- -- -- -- 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 / 37. BD*( 1) N 1 - I 3 1.10 0.20 0.013 7. LP ( 2) I 2 / 38. BD*( 1) N 1 - I 4 1.10 0.20 0.013 8. LP ( 3) I 2 / 37. BD*( 1) N 1 - I 3 2.33 0.24 0.021 8. LP ( 3) I 2 / 38. BD*( 1) N 1 - I 4 2.33 0.24 0.021 10. LP ( 2) I 3 / 36. BD*( 1) N 1 - I 2 1.10 0.20 0.013 10. LP ( 2) I 3 / 38. BD*( 1) N 1 - I 4 1.10 0.20 0.013 11. LP ( 3) I 3 / 36. BD*( 1) N 1 - I 2 2.33 0.24 0.021 11. LP ( 3) I 3 / 38. BD*( 1) N 1 - I 4 2.33 0.24 0.021 13. LP ( 2) I 4 / 36. BD*( 1) N 1 - I 2 1.10 0.20 0.013 13. LP ( 2) I 4 / 37. BD*( 1) N 1 - I 3 1.10 0.20 0.013 14. LP ( 3) I 4 / 36. BD*( 1) N 1 - I 2 2.33 0.24 0.021 14. LP ( 3) I 4 / 37. BD*( 1) N 1 - I 3 2.33 0.24 0.021 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (I3N) 1. BD ( 1) N 1 - I 2 1.99849 -0.49971 2. BD ( 1) N 1 - I 3 1.99849 -0.49971 3. BD ( 1) N 1 - I 4 1.99849 -0.49971 4. CR ( 1) N 1 1.99995 -14.38220 5. LP ( 1) N 1 1.99889 -0.67853 6. LP ( 1) I 2 1.99963 -0.61211 7. LP ( 2) I 2 1.98248 -0.29156 37(v),38(v) 8. LP ( 3) I 2 1.95460 -0.33440 37(v),38(v) 9. LP ( 1) I 3 1.99963 -0.61211 10. LP ( 2) I 3 1.98248 -0.29156 36(v),38(v) 11. LP ( 3) I 3 1.95460 -0.33440 36(v),38(v) 12. LP ( 1) I 4 1.99963 -0.61211 13. LP ( 2) I 4 1.98248 -0.29156 36(v),37(v) 14. LP ( 3) I 4 1.95460 -0.33440 36(v),37(v) 15. RY*( 1) N 1 0.00136 1.09057 16. RY*( 2) N 1 0.00104 0.98251 17. RY*( 3) N 1 0.00104 0.98251 18. RY*( 4) N 1 0.00037 1.48631 19. RY*( 5) N 1 0.00037 1.48631 20. RY*( 6) N 1 0.00031 0.68875 21. RY*( 7) N 1 0.00022 1.64411 22. RY*( 8) N 1 0.00022 1.64411 23. RY*( 9) N 1 0.00000 1.57283 24. RY*( 1) I 2 0.00070 1.52594 25. RY*( 2) I 2 0.00052 0.41291 26. RY*( 3) I 2 0.00027 1.99008 27. RY*( 4) I 2 0.00001 6.75920 28. RY*( 1) I 3 0.00070 1.52594 29. RY*( 2) I 3 0.00052 0.41291 30. RY*( 3) I 3 0.00027 1.99008 31. RY*( 4) I 3 0.00001 6.75920 32. RY*( 1) I 4 0.00070 1.52594 33. RY*( 2) I 4 0.00052 0.41291 34. RY*( 3) I 4 0.00027 1.99008 35. RY*( 4) I 4 0.00001 6.75920 36. BD*( 1) N 1 - I 2 0.06204 -0.09534 37. BD*( 1) N 1 - I 3 0.06204 -0.09534 38. BD*( 1) N 1 - I 4 0.06204 -0.09534 ------------------------------- Total Lewis 165.80445 ( 99.8822%) Valence non-Lewis 0.18612 ( 0.1121%) Rydberg non-Lewis 0.00943 ( 0.0057%) ------------------------------- 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 --- -12.7332 -12.7271 -6.2836 -0.0040 0.0188 0.0634 Low frequencies --- 101.0317 101.0325 147.4105 Diagonal vibrational polarizability: 12.5298051 12.5325261 1.3364709 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 -- 101.0317 101.0324 147.4105 Red. masses -- 115.8409 115.8415 103.1319 Frc consts -- 0.6967 0.6967 1.3204 IR Inten -- 1.0183 1.0177 0.8958 Atom AN X Y Z X Y Z X Y Z 1 7 -0.31 0.00 0.00 0.00 0.31 0.00 0.00 0.00 0.46 2 53 0.56 0.00 0.00 0.00 0.54 0.01 0.00 -0.51 -0.02 3 53 -0.26 -0.47 0.01 0.47 -0.29 0.00 0.44 0.26 -0.02 4 53 -0.26 0.47 -0.01 -0.47 -0.29 0.00 -0.44 0.26 -0.02 4 5 6 A1 E E Frequencies -- 356.3299 466.6670 466.6671 Red. masses -- 14.8494 14.7171 14.7171 Frc consts -- 1.1109 1.8884 1.8884 IR Inten -- 1.0712 79.6711 79.7057 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 2 53 0.00 0.03 -0.04 -0.01 0.00 0.00 0.00 -0.06 0.02 3 53 -0.03 -0.02 -0.04 -0.05 -0.02 -0.02 -0.02 -0.03 -0.01 4 53 0.03 -0.02 -0.04 -0.05 0.02 0.02 0.02 -0.03 -0.01 ------------------- - 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 -- 2951.979062951.979065859.77622 X 0.92693 0.37525 0.00000 Y -0.37525 0.92693 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) 0.02934 0.02934 0.01478 Rotational constants (GHZ): 0.61137 0.61137 0.30799 Zero-point vibrational energy 9804.2 (Joules/Mol) 2.34327 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.36 145.36 212.09 512.68 671.43 (Kelvin) 671.43 Zero-point correction= 0.003734 (Hartree/Particle) Thermal correction to Energy= 0.009534 Thermal correction to Enthalpy= 0.010478 Thermal correction to Gibbs Free Energy= -0.030447 Sum of electronic and zero-point Energies= -88.804854 Sum of electronic and thermal Energies= -88.799054 Sum of electronic and thermal Enthalpies= -88.798110 Sum of electronic and thermal Free Energies= -88.839036 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.983 15.974 86.135 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.811 Rotational 0.889 2.981 30.118 Vibrational 4.205 10.012 12.206 Vibration 1 0.604 1.948 3.434 Vibration 2 0.604 1.948 3.434 Vibration 3 0.617 1.905 2.705 Vibration 4 0.732 1.562 1.138 Vibration 5 0.824 1.324 0.747 Vibration 6 0.824 1.324 0.747 Q Log10(Q) Ln(Q) Total Bot 0.101082D+15 14.004675 32.246956 Total V=0 0.527593D+16 15.722299 36.201932 Vib (Bot) 0.384621D+00 -0.414967 -0.955496 Vib (Bot) 1 0.203091D+01 0.307691 0.708486 Vib (Bot) 2 0.203090D+01 0.307688 0.708478 Vib (Bot) 3 0.137656D+01 0.138795 0.319587 Vib (Bot) 4 0.515637D+00 -0.287656 -0.662352 Vib (Bot) 5 0.362458D+00 -0.440743 -1.014847 Vib (Bot) 6 0.362458D+00 -0.440743 -1.014848 Vib (V=0) 0.200751D+02 1.302657 2.999480 Vib (V=0) 1 0.259156D+01 0.413561 0.952259 Vib (V=0) 2 0.259154D+01 0.413558 0.952253 Vib (V=0) 3 0.196455D+01 0.293264 0.675265 Vib (V=0) 4 0.121825D+01 0.085736 0.197415 Vib (V=0) 5 0.111756D+01 0.048269 0.111144 Vib (V=0) 6 0.111756D+01 0.048269 0.111144 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308222D+09 8.488863 19.546329 Rotational 0.852666D+06 5.930779 13.656123 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000061154 2 53 0.000000000 0.000062686 -0.000020385 3 53 -0.000054288 -0.000031343 -0.000020385 4 53 0.000054288 -0.000031343 -0.000020385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062686 RMS 0.000037389 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 0.10915 Y1 0.00000 0.10915 Z1 0.00000 0.00001 0.06330 X2 -0.01571 0.00000 0.00000 0.01873 Y2 0.00000 -0.05705 0.01614 0.00000 0.08613 Z2 0.00000 0.02406 -0.02110 0.00000 -0.01797 X3 -0.04672 -0.01790 -0.01398 -0.00151 -0.01077 Y3 -0.01790 -0.02605 -0.00807 -0.01180 -0.01454 Z3 -0.02083 -0.01203 -0.02110 0.00298 0.00092 X4 -0.04672 0.01790 0.01398 -0.00151 0.01077 Y4 0.01790 -0.02605 -0.00807 0.01180 -0.01454 Z4 0.02083 -0.01203 -0.02110 -0.00298 0.00092 Z2 X3 Y3 Z3 X4 Z2 0.01181 X3 0.00070 0.06928 Y3 -0.00304 0.02918 0.03558 Z3 0.00464 0.01557 0.00899 0.01181 X4 -0.00070 -0.02106 0.00051 0.00228 0.06928 Y4 -0.00304 -0.00051 0.00500 0.00212 -0.02918 Z4 0.00464 -0.00228 0.00212 0.00464 -0.01557 Y4 Z4 Y4 0.03558 Z4 0.00899 0.01181 ITU= 0 Eigenvalues --- 0.04476 0.04476 0.06516 0.13858 0.17004 Eigenvalues --- 0.17004 Angle between quadratic step and forces= 2.52 degrees. ClnCor: largest displacement from symmetrization is 2.85D-08 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.98D-15 for atom 3. 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 1.22498 0.00006 0.00000 0.00047 0.00047 1.22545 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.92327 0.00006 0.00000 0.00044 0.00044 3.92371 Z2 -0.05393 -0.00002 0.00000 -0.00016 -0.00016 -0.05409 X3 -3.39765 -0.00005 0.00000 -0.00038 -0.00038 -3.39803 Y3 -1.96164 -0.00003 0.00000 -0.00022 -0.00022 -1.96186 Z3 -0.05393 -0.00002 0.00000 -0.00016 -0.00016 -0.05409 X4 3.39765 0.00005 0.00000 0.00038 0.00038 3.39803 Y4 -1.96164 -0.00003 0.00000 -0.00022 -0.00022 -1.96186 Z4 -0.05393 -0.00002 0.00000 -0.00016 -0.00016 -0.05409 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000472 0.001800 YES RMS Displacement 0.000271 0.001200 YES Predicted change in Energy=-6.063079D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-048|Freq|RB3LYP|Gen|I3N1|OJA16|02-May-2 019|0||# freq b3lyp/gen pop=(nbo,full) geom=connectivity pseudo=read g finput||NI3 Frequency Analysis||0,1|N,0.,0.,0.648231|I,-0.0000002315,2 .076106,-0.028538|I,-1.7979604212,-1.0380532005,-0.028538|I,1.79796065 27,-1.0380527995,-0.028538||Version=EM64W-G09RevD.01|State=1-A1|HF=-88 .8085885|RMSD=3.129e-010|RMSF=3.739e-005|ZeroPoint=0.0037342|Thermal=0 .0095342|Dipole=0.,0.,-0.5157308|DipoleDeriv=1.0240058,0.,0.,0.,1.0242 414,-0.0000342,0.,-0.0002039,-0.1391826,0.074264,0.,0.,0.,-0.7571058,0 .1571069,0.,0.3099791,0.0463611,-0.5491991,-0.3599581,-0.1360474,-0.36 00324,-0.1335732,-0.0785449,-0.2684098,-0.1549386,0.0463859,-0.5491992 ,0.359958,0.1360474,0.3600323,-0.133573,-0.0785449,0.2684099,-0.154938 5,0.0463859|Polar=96.3239909,0.,96.3246907,0.,-0.0014052,13.1427047|PG =C03V [C3(N1),3SGV(I1)]|NImag=0||0.10915410,0.,0.10915418,0.,0.0000072 2,0.06330433,-0.01570928,0.,0.,0.01873481,0.,-0.05705496,0.01614256,0. ,0.08613463,0.,0.02405669,-0.02109701,0.,-0.01797467,0.01181167,-0.046 72047,-0.01790209,-0.01398073,-0.00151091,-0.01077164,0.00069785,0.069 28467,-0.01790093,-0.02604766,-0.00807309,-0.01179833,-0.01454170,-0.0 0304060,0.02918498,0.03558477,-0.02083371,-0.01203015,-0.02110034,0.00 298216,0.00091594,0.00464267,0.01556652,0.00898734,0.01181167,-0.04672 047,0.01790208,0.01398073,-0.00151091,0.01077165,-0.00069785,-0.021057 08,0.00051334,0.00228431,0.06928468,0.01790093,-0.02604765,-0.00807309 ,0.01179833,-0.01454169,-0.00304060,-0.00051335,0.00500448,0.00212466, -0.02918498,0.03558476,0.02083372,-0.01203015,-0.02110034,-0.00298216, 0.00091594,0.00464267,-0.00228431,0.00212466,0.00464267,-0.01556652,0. 00898733,0.01181167||0.,0.,-0.00006115,0.,-0.00006269,0.00002038,0.000 05429,0.00003134,0.00002038,-0.00005429,0.00003134,0.00002038|||@ THIS CURIOUS WORLD WHICH WE INHABIT IS MORE WONDERFUL THAN IT IS CONVENIENT; MORE BEAUTIFUL THAN IT IS USEFUL; IT IS MORE TO BE ADMIRED THAN IT IS TO BE USED. -- THOREAU Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 02 15:01:28 2019.