Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9928. 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 23-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jwy17\Desktop\Inorg Year2\NI3_JWY17_freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput integral=gri d=ultrafine pseudo=read ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=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 --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.64686 I 0. 2.07652 -0.02848 I -1.79832 -1.03826 -0.02848 I 1.79832 -1.03826 -0.02848 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 0.646858 2 53 0 0.000000 2.076519 -0.028478 3 53 0 -1.798318 -1.038260 -0.028478 4 53 0 1.798318 -1.038260 -0.028478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183578 0.000000 3 I 2.183578 3.596637 0.000000 4 I 2.183578 3.596637 3.596637 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 0.646858 2 53 0 0.000000 2.076519 -0.028478 3 53 0 -1.798318 -1.038260 -0.028478 4 53 0 1.798318 -1.038260 -0.028478 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6111443 0.6111443 0.3078655 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 57.2528604452 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (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=1163618. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -88.8086690132 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -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 0.88629450D-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=1138247. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 3.73D-15 1.11D-08 XBig12= 2.06D+02 8.45D+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= 1.04D+00 4.60D-01. 9 vectors produced by pass 3 Test12= 3.73D-15 1.11D-08 XBig12= 1.84D-02 3.92D-02. 9 vectors produced by pass 4 Test12= 3.73D-15 1.11D-08 XBig12= 9.35D-05 2.56D-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= 3.49D-10 8.16D-06. 3 vectors produced by pass 7 Test12= 3.73D-15 1.11D-08 XBig12= 1.05D-12 3.23D-07. 1 vectors produced by pass 8 Test12= 3.73D-15 1.11D-08 XBig12= 2.78D-15 1.94D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 62 with 9 vectors. Isotropic polarizability for W= 0.000000 68.63 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 -- -14.47080 -0.87766 -0.70075 -0.70075 -0.63507 Alpha occ. eigenvalues -- -0.42275 -0.42275 -0.37567 -0.30233 -0.30233 Alpha occ. eigenvalues -- -0.28098 -0.28098 -0.26771 -0.25767 Alpha virt. eigenvalues -- -0.16904 -0.09062 -0.09062 0.34122 0.34671 Alpha virt. eigenvalues -- 0.34671 0.36520 0.36520 0.36905 0.40343 Alpha virt. eigenvalues -- 0.40343 0.44570 0.69018 0.78045 0.78045 Alpha virt. eigenvalues -- 0.99452 1.62991 1.62991 1.67678 1.70554 Alpha virt. eigenvalues -- 1.70554 8.59259 10.07882 10.07882 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.47080 -0.87766 -0.70075 -0.70075 -0.63507 1 1 N 1S 0.99528 -0.18760 0.00000 0.00000 -0.11263 2 2S 0.02898 0.38287 0.00000 0.00000 0.24382 3 2PX 0.00000 0.00000 -0.13190 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.13190 0.00000 5 2PZ -0.00177 -0.07457 0.00000 0.00000 0.00044 6 3S -0.01255 0.48003 0.00000 0.00000 0.36327 7 3PX 0.00000 0.00000 -0.07838 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07838 0.00000 9 3PZ 0.00176 -0.07207 0.00000 0.00000 -0.01437 10 4D 0 0.00015 -0.00964 0.00000 0.00000 -0.00323 11 4D+1 0.00000 0.00000 0.01237 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00000 -0.01237 0.00000 13 4D+2 0.00000 0.00000 0.00000 -0.00962 0.00000 14 4D-2 0.00000 0.00000 0.00962 0.00000 0.00000 15 2 I 1S 0.00010 0.09227 0.00000 0.31436 -0.21108 16 2S 0.00122 0.12304 0.00000 0.49978 -0.35875 17 3PX 0.00000 0.00000 -0.01546 0.00000 0.00000 18 3PY -0.00057 -0.06096 0.00000 -0.03315 -0.04819 19 3PZ 0.00010 0.01385 0.00000 0.00977 0.02228 20 4PX 0.00000 0.00000 -0.00034 0.00000 0.00000 21 4PY -0.00109 0.00311 0.00000 -0.01104 -0.00989 22 4PZ 0.00033 0.00126 0.00000 -0.00423 0.00881 23 3 I 1S 0.00010 0.09227 0.27224 -0.15718 -0.21108 24 2S 0.00122 0.12304 0.43282 -0.24989 -0.35875 25 3PX 0.00049 0.05279 0.02099 -0.02105 0.04174 26 3PY 0.00029 0.03048 0.02105 0.00331 0.02410 27 3PZ 0.00010 0.01385 0.00846 -0.00488 0.02228 28 4PX 0.00094 -0.00269 0.00820 -0.00493 0.00856 29 4PY 0.00055 -0.00155 0.00493 -0.00251 0.00494 30 4PZ 0.00033 0.00126 -0.00366 0.00211 0.00881 31 4 I 1S 0.00010 0.09227 -0.27224 -0.15718 -0.21108 32 2S 0.00122 0.12304 -0.43282 -0.24989 -0.35875 33 3PX -0.00049 -0.05279 0.02099 0.02105 -0.04174 34 3PY 0.00029 0.03048 -0.02105 0.00331 0.02410 35 3PZ 0.00010 0.01385 -0.00846 -0.00488 0.02228 36 4PX -0.00094 0.00269 0.00820 0.00493 -0.00856 37 4PY 0.00055 -0.00155 -0.00493 -0.00251 0.00494 38 4PZ 0.00033 0.00126 0.00366 0.00211 0.00881 6 7 8 9 10 (E)--O (E)--O (A1)--O (E)--O (E)--O Eigenvalues -- -0.42275 -0.42275 -0.37567 -0.30233 -0.30233 1 1 N 1S 0.00000 0.00000 -0.04093 0.00000 0.00000 2 2S 0.00000 0.00000 0.10879 0.00000 0.00000 3 2PX 0.00000 0.41174 0.00000 -0.09216 0.00000 4 2PY 0.41174 0.00000 0.00000 0.00000 -0.09216 5 2PZ 0.00000 0.00000 0.40696 0.00000 0.00000 6 3S 0.00000 0.00000 0.12515 0.00000 0.00000 7 3PX 0.00000 0.32406 0.00000 -0.06056 0.00000 8 3PY 0.32406 0.00000 0.00000 0.00000 -0.06056 9 3PZ 0.00000 0.00000 0.32570 0.00000 0.00000 10 4D 0 0.00000 0.00000 -0.02353 0.00000 0.00000 11 4D+1 0.00000 -0.02420 0.00000 -0.00185 0.00000 12 4D-1 -0.02420 0.00000 0.00000 0.00000 -0.00185 13 4D+2 -0.00785 0.00000 0.00000 0.00000 0.01669 14 4D-2 0.00000 -0.00785 0.00000 0.01669 0.00000 15 2 I 1S -0.09258 0.00000 0.01949 0.00000 -0.00582 16 2S -0.19961 0.00000 0.04732 0.00000 -0.00782 17 3PX 0.00000 0.11483 0.00000 0.38436 0.00000 18 3PY -0.27972 0.00000 0.13742 0.00000 0.03773 19 3PZ 0.11332 0.00000 0.15721 0.00000 -0.25125 20 4PX 0.00000 0.07180 0.00000 0.34136 0.00000 21 4PY -0.14647 0.00000 0.09868 0.00000 0.01067 22 4PZ 0.05008 0.00000 0.13017 0.00000 -0.20828 23 3 I 1S 0.04629 0.08017 0.01949 0.00504 0.00291 24 2S 0.09980 0.17286 0.04732 0.00677 0.00391 25 3PX -0.17084 -0.18108 -0.11901 0.12439 -0.15009 26 3PY 0.01619 -0.17084 -0.06871 -0.15009 0.29770 27 3PZ -0.05666 -0.09814 0.15721 0.21759 0.12563 28 4PX -0.09451 -0.09190 -0.08546 0.09335 -0.14319 29 4PY 0.01723 -0.09451 -0.04934 -0.14319 0.25869 30 4PZ -0.02504 -0.04337 0.13017 0.18038 0.10414 31 4 I 1S 0.04629 -0.08017 0.01949 -0.00504 0.00291 32 2S 0.09980 -0.17286 0.04732 -0.00677 0.00391 33 3PX 0.17084 -0.18108 0.11901 0.12439 0.15009 34 3PY 0.01619 0.17084 -0.06871 0.15009 0.29770 35 3PZ -0.05666 0.09814 0.15721 -0.21759 0.12563 36 4PX 0.09451 -0.09190 0.08546 0.09335 0.14319 37 4PY 0.01723 0.09451 -0.04934 0.14319 0.25869 38 4PZ -0.02504 0.04337 0.13017 -0.18038 0.10414 11 12 13 14 15 (E)--O (E)--O (A2)--O (A1)--O (A1)--V Eigenvalues -- -0.28098 -0.28098 -0.26771 -0.25767 -0.16904 1 1 N 1S 0.00000 0.00000 0.00000 -0.06026 -0.07341 2 2S 0.00000 0.00000 0.00000 0.14212 0.13929 3 2PX 0.05495 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.05495 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.30820 -0.38265 6 3S 0.00000 0.00000 0.00000 0.28435 0.52646 7 3PX 0.03469 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.03469 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.25596 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-0.00001 30 4PZ -0.01637 0.00470 0.00157 -0.00968 0.00013 31 4 I 1S -0.00785 -0.00183 -0.00061 -0.00008 0.00003 32 2S -0.03231 -0.01221 -0.00407 -0.00204 0.00004 33 3PX 0.00130 0.03340 0.01874 0.01596 -0.00015 34 3PY 0.00043 0.01874 -0.00016 0.00532 -0.00005 35 3PZ -0.00654 0.00876 0.00292 -0.00333 0.00017 36 4PX -0.02040 0.01392 0.01087 0.01343 -0.00002 37 4PY -0.00680 0.01087 -0.00408 0.00448 -0.00001 38 4PZ -0.01637 0.00470 0.00157 -0.00968 0.00013 11 12 13 14 15 11 4D+1 0.00177 12 4D-1 0.00000 0.00177 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 0.42730 17 3PX 0.00003 0.00000 0.00000 0.00048 0.00000 18 3PY 0.00000 0.00135 0.00082 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 -0.00091 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 -0.00091 38 4PZ 0.00018 0.00006 0.00002 0.00006 0.00000 16 17 18 19 20 16 2S 0.87221 17 3PX 0.00000 0.66389 18 3PY 0.00000 0.00000 0.33138 19 3PZ 0.00000 0.00000 0.00000 0.64102 20 4PX 0.00000 0.42413 0.00000 0.00000 0.51835 21 4PY 0.00000 0.00000 0.15375 0.00000 0.00000 22 4PZ 0.00000 0.00000 0.00000 0.39756 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 -0.00279 25 3PX 0.00031 -0.00005 -0.00016 0.00000 -0.00058 26 3PY -0.00073 -0.00032 -0.00062 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 -0.00389 -0.00364 -0.00692 0.00000 -0.01088 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 -0.00279 33 3PX 0.00031 -0.00005 -0.00016 0.00000 -0.00058 34 3PY -0.00073 -0.00032 -0.00062 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 -0.00389 -0.00364 -0.00692 0.00000 -0.01088 38 4PZ 0.00000 0.00000 0.00000 0.00025 0.00000 21 22 23 24 25 21 4PY 0.14832 22 4PZ 0.00000 0.47553 23 3 I 1S 0.00007 0.00000 0.32201 24 2S 0.00061 0.00000 0.42730 0.87221 25 3PX -0.00094 0.00000 0.00000 0.00000 0.41451 26 3PY -0.00579 0.00000 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00025 0.00000 0.00000 0.00000 28 4PX 0.00003 0.00000 0.00000 0.00000 0.22135 29 4PY -0.01478 0.00000 0.00000 0.00000 0.00000 30 4PZ 0.00000 0.00131 0.00000 0.00000 0.00000 31 4 I 1S 0.00007 0.00000 0.00000 0.00000 -0.00002 32 2S 0.00061 0.00000 0.00000 0.00011 -0.00042 33 3PX -0.00094 0.00000 -0.00002 -0.00042 -0.00115 34 3PY -0.00579 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00025 0.00000 0.00000 0.00000 36 4PX 0.00003 0.00000 -0.00056 -0.00218 -0.01158 37 4PY -0.01478 0.00000 0.00000 0.00000 0.00000 38 4PZ 0.00000 0.00131 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PY 0.58076 27 3PZ 0.00000 0.64102 28 4PX 0.00000 0.00000 0.24083 29 4PY 0.35654 0.00000 0.00000 0.42584 30 4PZ 0.00000 0.39756 0.00000 0.00000 0.47553 31 4 I 1S 0.00000 0.00000 -0.00056 0.00000 0.00000 32 2S 0.00000 0.00000 -0.00218 0.00000 0.00000 33 3PX 0.00000 0.00000 -0.01158 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 -0.02731 0.00000 0.00000 37 4PY 0.00017 0.00000 0.00000 0.00112 0.00000 38 4PZ 0.00000 0.00025 0.00000 0.00000 0.00131 31 32 33 34 35 31 4 I 1S 0.32201 32 2S 0.42730 0.87221 33 3PX 0.00000 0.00000 0.41451 34 3PY 0.00000 0.00000 0.00000 0.58076 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.64102 36 4PX 0.00000 0.00000 0.22135 0.00000 0.00000 37 4PY 0.00000 0.00000 0.00000 0.35654 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.39756 36 37 38 36 4PX 0.24083 37 4PY 0.00000 0.42584 38 4PZ 0.00000 0.00000 0.47553 Gross orbital populations: 1 1 1 N 1S 1.99786 2 2S 0.88671 3 2PX 0.61756 4 2PY 0.61756 5 2PZ 0.78672 6 3S 1.10122 7 3PX 0.54147 8 3PY 0.54147 9 3PZ 0.65129 10 4D 0 0.00176 11 4D+1 0.00514 12 4D-1 0.00514 13 4D+2 0.00540 14 4D-2 0.00540 15 2 I 1S 0.73786 16 2S 1.23566 17 3PX 1.08053 18 3PY 0.59381 19 3PZ 1.04394 20 4PX 0.90043 21 4PY 0.29891 22 4PZ 0.85394 23 3 I 1S 0.73786 24 2S 1.23566 25 3PX 0.71549 26 3PY 0.95885 27 3PZ 1.04394 28 4PX 0.44929 29 4PY 0.75005 30 4PZ 0.85394 31 4 I 1S 0.73786 32 2S 1.23566 33 3PX 0.71549 34 3PY 0.95885 35 3PZ 1.04394 36 4PX 0.44929 37 4PY 0.75005 38 4PZ 0.85394 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.536417 0.076099 0.076099 0.076099 2 I 0.076099 6.778184 -0.054593 -0.054593 3 I 0.076099 -0.054593 6.778184 -0.054593 4 I 0.076099 -0.054593 -0.054593 6.778184 Mulliken charges: 1 1 N -0.764712 2 I 0.254904 3 I 0.254904 4 I 0.254904 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.764712 2 I 0.254904 3 I 0.254904 4 I 0.254904 APT charges: 1 1 N 0.637064 2 I -0.212306 3 I -0.212342 4 I -0.212342 Sum of APT charges = 0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.637064 2 I -0.212306 3 I -0.212342 4 I -0.212342 Electronic spatial extent (au): = 476.3213 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3089 Tot= 1.3089 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5736 YY= -61.5736 ZZ= -68.4380 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2881 YY= 2.2881 ZZ= -4.5763 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 17.0270 ZZZ= -7.7623 XYY= 0.0000 XXY= -17.0270 XXZ= -7.7169 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7169 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -804.7687 YYYY= -804.7687 ZZZZ= -131.5745 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -9.9913 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -268.2562 XXZZ= -171.5458 YYZZ= -171.5458 XXYZ= 9.9913 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.725286044521D+01 E-N=-3.074324484336D+02 KE= 6.374382439511D+01 Symmetry A' KE= 5.774161848630D+01 Symmetry A" KE= 6.002205908820D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.470799 22.065443 2 (A1)--O -0.877664 1.502482 3 (E)--O -0.700754 0.419918 4 (E)--O -0.700754 0.419918 5 (A1)--O -0.635069 0.892924 6 (E)--O -0.422755 0.988418 7 (E)--O -0.422755 0.988418 8 (A1)--O -0.375672 0.985979 9 (E)--O -0.302330 0.505216 10 (E)--O -0.302330 0.505216 11 (E)--O -0.280981 0.532643 12 (E)--O -0.280981 0.532643 13 (A2)--O -0.267707 0.554909 14 (A1)--O -0.257670 0.977787 15 (A1)--V -0.169040 1.205810 16 (E)--V -0.090616 1.376697 17 (E)--V -0.090616 1.376697 18 (A1)--V 0.341220 0.849563 19 (E)--V 0.346707 0.936231 20 (E)--V 0.346707 0.936231 21 (E)--V 0.365199 0.855205 22 (E)--V 0.365199 0.855205 23 (A1)--V 0.369050 0.971351 24 (E)--V 0.403432 0.867136 25 (E)--V 0.403432 0.867136 26 (A2)--V 0.445701 0.886910 27 (A1)--V 0.690178 2.727630 28 (E)--V 0.780449 2.861336 29 (E)--V 0.780449 2.861336 30 (A1)--V 0.994516 3.097756 31 (E)--V 1.629906 2.816459 32 (E)--V 1.629906 2.816459 33 (A1)--V 1.676777 2.863033 34 (E)--V 1.705536 2.961543 35 (E)--V 1.705536 2.961543 36 (A1)--V 8.592589 2.420658 37 (E)--V 10.078818 2.657020 38 (E)--V 10.078818 2.657020 Total kinetic energy from orbitals= 6.374382439511D+01 Exact polarizability: 96.387 0.000 96.383 0.000 0.001 13.117 Approx polarizability: 154.810 0.000 154.810 0.000 0.000 26.428 ******************************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 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 -14.38227 2 N 1 S Val( 2S) 1.86209 -0.81107 3 N 1 S Ryd( 3S) 0.00133 1.02264 4 N 1 px Val( 2p) 1.24610 -0.31496 5 N 1 px Ryd( 3p) 0.00087 0.80477 6 N 1 py Val( 2p) 1.24610 -0.31496 7 N 1 py Ryd( 3p) 0.00087 0.80477 8 N 1 pz Val( 2p) 1.47541 -0.30499 9 N 1 pz Ryd( 3p) 0.00064 0.67036 10 N 1 dxy Ryd( 3d) 0.00102 1.65402 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 1.65402 14 N 1 dz2 Ryd( 3d) 0.00135 1.65944 15 I 2 S Val( 5S) 1.94405 -0.66383 16 I 2 S Ryd( 6S) 0.00026 9.44852 17 I 2 px Val( 5p) 1.98216 -0.29145 18 I 2 px Ryd( 6p) 0.00080 0.41280 19 I 2 py Val( 5p) 0.89701 -0.24867 20 I 2 py Ryd( 6p) 0.00261 0.45027 21 I 2 pz Val( 5p) 1.89210 -0.28442 22 I 2 pz Ryd( 6p) 0.00083 0.38767 23 I 3 S Val( 5S) 1.94405 -0.66383 24 I 3 S Ryd( 6S) 0.00026 9.44852 25 I 3 px Val( 5p) 1.16830 -0.25936 26 I 3 px Ryd( 6p) 0.00216 0.44090 27 I 3 py Val( 5p) 1.71088 -0.28075 28 I 3 py Ryd( 6p) 0.00125 0.42217 29 I 3 pz Val( 5p) 1.89210 -0.28442 30 I 3 pz Ryd( 6p) 0.00083 0.38767 31 I 4 S Val( 5S) 1.94405 -0.66383 32 I 4 S Ryd( 6S) 0.00026 9.44852 33 I 4 px Val( 5p) 1.16830 -0.25936 34 I 4 px Ryd( 6p) 0.00216 0.44090 35 I 4 py Val( 5p) 1.71088 -0.28075 36 I 4 py Ryd( 6p) 0.00125 0.42217 37 I 4 pz Val( 5p) 1.89210 -0.28442 38 I 4 pz Ryd( 6p) 0.00083 0.38767 [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 -0.84049 1.99995 5.82970 0.01084 7.84049 I 2 0.28016 46.00000 6.71533 0.00450 52.71984 I 3 0.28016 46.00000 6.71533 0.00450 52.71984 I 4 0.28016 46.00000 6.71533 0.00450 52.71984 ======================================================================= * Total * 0.00000 139.99995 25.97569 0.02435 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 165.97565 ( 99.9853% of 166) Natural Rydberg Basis 0.02435 ( 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) 1.90 165.80406 0.19594 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 25.80411 ( 99.247% of 26) ================== ============================ Total Lewis 165.80406 ( 99.882% of 166) ----------------------------------------------------- Valence non-Lewis 0.18650 ( 0.112% of 166) Rydberg non-Lewis 0.00944 ( 0.006% of 166) ================== ============================ Total non-Lewis 0.19594 ( 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%)p13.46( 92.97%)d 0.02( 0.12%) 0.0000 0.2626 0.0104 0.0000 0.0000 0.8157 -0.0023 -0.5141 -0.0016 0.0000 0.0000 -0.0303 -0.0173 0.0052 ( 37.16%) 0.6096* I 2 s( 4.12%)p23.29( 95.88%) 0.2023 0.0156 0.0000 0.0000 -0.9470 0.0536 0.2421 -0.0219 2. (1.99849) BD ( 1) N 1 - I 3 ( 62.84%) 0.7927* N 1 s( 6.90%)p13.46( 92.97%)d 0.02( 0.12%) 0.0000 -0.2626 -0.0104 0.7065 -0.0020 0.4079 -0.0012 0.5141 0.0016 -0.0150 -0.0263 -0.0152 -0.0087 -0.0052 ( 37.16%) 0.6096* I 3 s( 4.12%)p23.29( 95.88%) -0.2023 -0.0156 -0.8202 0.0464 -0.4735 0.0268 -0.2421 0.0219 3. (1.99849) BD ( 1) N 1 - I 4 ( 62.84%) 0.7927* N 1 s( 6.90%)p13.46( 92.97%)d 0.02( 0.12%) 0.0000 0.2626 0.0104 0.7065 -0.0020 -0.4079 0.0012 -0.5141 -0.0016 -0.0150 -0.0263 0.0152 0.0087 0.0052 ( 37.16%) 0.6096* I 4 s( 4.12%)p23.29( 95.88%) 0.2023 0.0156 -0.8202 0.0464 0.4735 -0.0268 0.2421 -0.0219 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. (1.99888) LP ( 1) N 1 s( 79.29%)p 0.26( 20.67%)d 0.00( 0.05%) 0.0000 0.8904 -0.0047 0.0000 0.0000 0.0000 0.0000 0.4544 0.0119 0.0000 0.0000 0.0000 0.0000 -0.0214 6. (1.99963) LP ( 1) I 2 s( 83.34%)p 0.20( 16.66%) 0.9129 -0.0014 0.0000 0.0000 0.0930 -0.0077 -0.3974 -0.0009 7. (1.98244) 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. (1.95452) LP ( 3) I 2 s( 12.57%)p 6.96( 87.43%) 0.3545 0.0005 0.0000 0.0000 0.3020 0.0044 0.8849 0.0089 9. (1.99963) LP ( 1) I 3 s( 83.34%)p 0.20( 16.66%) 0.9129 -0.0014 -0.0805 0.0066 -0.0465 0.0038 -0.3974 -0.0009 10. (1.98244) 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. (1.95452) LP ( 3) I 3 s( 12.57%)p 6.96( 87.43%) 0.3545 0.0005 -0.2615 -0.0038 -0.1510 -0.0022 0.8849 0.0089 12. (1.99963) LP ( 1) I 4 s( 83.34%)p 0.20( 16.66%) 0.9129 -0.0014 0.0805 -0.0066 -0.0465 0.0038 -0.3974 -0.0009 13. (1.98244) 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. (1.95452) LP ( 3) I 4 s( 12.57%)p 6.96( 87.43%) 0.3545 0.0005 0.2615 0.0038 -0.1510 -0.0022 0.8849 0.0089 15. (0.00136) RY*( 1) N 1 s( 76.54%)p 0.05( 3.79%)d 0.26( 19.67%) 0.0000 -0.0083 0.8748 0.0000 0.0000 0.0000 0.0000 0.0095 -0.1945 0.0000 0.0000 0.0000 0.0000 -0.4435 16. (0.00104) RY*( 2) N 1 s( 0.00%)p 1.00( 71.87%)d 0.39( 28.13%) 0.0000 0.0000 0.0000 -0.0093 0.8477 0.0000 0.0000 0.0000 0.0000 -0.5303 -0.0131 0.0000 0.0000 0.0000 17. (0.00104) RY*( 3) N 1 s( 0.00%)p 1.00( 71.87%)d 0.39( 28.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0093 0.8477 0.0000 0.0000 0.0000 0.0000 -0.0131 -0.5303 0.0000 18. (0.00037) RY*( 4) N 1 s( 0.00%)p 1.00( 20.29%)d 3.93( 79.71%) 0.0000 0.0000 0.0000 -0.0021 0.4505 0.0000 0.0000 0.0000 0.0000 0.7328 -0.5100 0.0000 0.0000 0.0000 19. (0.00037) RY*( 5) N 1 s( 0.00%)p 1.00( 20.29%)d 3.93( 79.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.4505 0.0000 0.0000 0.0000 0.0000 -0.5100 0.7328 0.0000 20. (0.00031) RY*( 6) N 1 s( 3.01%)p31.93( 96.21%)d 0.26( 0.78%) 0.0000 -0.0112 0.1732 0.0000 0.0000 0.0000 0.0000 -0.0061 0.9808 0.0000 0.0000 0.0000 0.0000 -0.0884 21. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 8.02%)d11.46( 91.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0418 0.2802 0.0000 0.0000 0.0000 0.0000 0.8593 0.4259 0.0000 22. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 8.02%)d11.46( 91.98%) 0.0000 0.0000 0.0000 0.0418 0.2802 0.0000 0.0000 0.0000 0.0000 0.4259 0.8593 0.0000 0.0000 0.0000 23. (0.00000) RY*( 9) N 1 s( 20.44%)p 0.00( 0.06%)d 3.89( 79.50%) 24. (0.00070) RY*( 1) I 2 s( 8.14%)p11.28( 91.86%) -0.0062 0.2853 0.0000 0.0000 0.0573 0.8735 -0.0177 -0.3898 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. (0.00026) RY*( 3) I 2 s( 17.10%)p 4.85( 82.90%) -0.0004 0.4135 0.0000 0.0000 -0.0016 0.2549 -0.0096 0.8740 27. (0.00001) RY*( 4) I 2 s( 74.74%)p 0.34( 25.26%) 28. (0.00070) RY*( 1) I 3 s( 8.14%)p11.28( 91.86%) -0.0062 0.2853 -0.0496 -0.7565 -0.0287 -0.4368 -0.0177 -0.3898 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. (0.00026) RY*( 3) I 3 s( 17.10%)p 4.85( 82.90%) -0.0004 0.4135 0.0013 -0.2207 0.0008 -0.1274 -0.0096 0.8740 31. (0.00001) RY*( 4) I 3 s( 74.74%)p 0.34( 25.26%) 32. (0.00070) RY*( 1) I 4 s( 8.14%)p11.28( 91.86%) -0.0062 0.2853 0.0496 0.7565 -0.0287 -0.4368 -0.0177 -0.3898 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. (0.00026) RY*( 3) I 4 s( 17.10%)p 4.85( 82.90%) -0.0004 0.4135 -0.0013 0.2207 0.0008 -0.1274 -0.0096 0.8740 35. (0.00001) RY*( 4) I 4 s( 74.74%)p 0.34( 25.26%) 36. (0.06217) BD*( 1) N 1 - I 2 ( 37.16%) 0.6096* N 1 s( 6.90%)p13.46( 92.97%)d 0.02( 0.12%) 0.0000 -0.2626 -0.0104 0.0000 0.0000 -0.8157 0.0023 0.5141 0.0016 0.0000 0.0000 0.0303 0.0173 -0.0052 ( 62.84%) -0.7927* I 2 s( 4.12%)p23.29( 95.88%) -0.2023 -0.0156 0.0000 0.0000 0.9470 -0.0536 -0.2421 0.0219 37. (0.06217) BD*( 1) N 1 - I 3 ( 37.16%) 0.6096* N 1 s( 6.90%)p13.46( 92.97%)d 0.02( 0.12%) 0.0000 0.2626 0.0104 -0.7065 0.0020 -0.4079 0.0012 -0.5141 -0.0016 0.0150 0.0263 0.0152 0.0087 0.0052 ( 62.84%) -0.7927* I 3 s( 4.12%)p23.29( 95.88%) 0.2023 0.0156 0.8202 -0.0464 0.4735 -0.0268 0.2421 -0.0219 38. (0.06217) BD*( 1) N 1 - I 4 ( 37.16%) 0.6096* N 1 s( 6.90%)p13.46( 92.97%)d 0.02( 0.12%) 0.0000 -0.2626 -0.0104 -0.7065 0.0020 0.4079 -0.0012 0.5141 0.0016 0.0150 0.0263 -0.0152 -0.0087 -0.0052 ( 62.84%) -0.7927* I 4 s( 4.12%)p23.29( 95.88%) -0.2023 -0.0156 0.8202 -0.0464 -0.4735 0.0268 -0.2421 0.0219 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 2 108.0 90.0 122.4 90.0 14.4 76.2 270.0 4.2 2. BD ( 1) N 1 - I 3 108.0 210.0 122.4 210.0 14.4 76.2 30.0 4.2 3. BD ( 1) N 1 - I 4 108.0 330.0 122.4 330.0 14.4 76.2 150.0 4.2 7. LP ( 2) I 2 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 3) I 2 -- -- 18.9 90.0 -- -- -- -- 10. LP ( 2) I 3 -- -- 90.0 120.0 -- -- -- -- 11. LP ( 3) I 3 -- -- 18.9 210.0 -- -- -- -- 13. LP ( 2) I 4 -- -- 90.0 60.0 -- -- -- -- 14. LP ( 3) I 4 -- -- 18.9 330.0 -- -- -- -- 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 -0.49970 2. BD ( 1) N 1 - I 3 1.99849 -0.49970 3. BD ( 1) N 1 - I 4 1.99849 -0.49970 4. CR ( 1) N 1 1.99995 -14.38219 5. LP ( 1) N 1 1.99888 -0.67831 6. LP ( 1) I 2 1.99963 -0.61211 7. LP ( 2) I 2 1.98244 -0.29155 37(v),38(v) 8. LP ( 3) I 2 1.95452 -0.33437 37(v),38(v) 9. LP ( 1) I 3 1.99963 -0.61211 10. LP ( 2) I 3 1.98244 -0.29155 36(v),38(v) 11. LP ( 3) I 3 1.95452 -0.33437 36(v),38(v) 12. LP ( 1) I 4 1.99963 -0.61211 13. LP ( 2) I 4 1.98244 -0.29155 36(v),37(v) 14. LP ( 3) I 4 1.95452 -0.33437 36(v),37(v) 15. RY*( 1) N 1 0.00136 1.09030 16. RY*( 2) N 1 0.00104 0.98287 17. RY*( 3) N 1 0.00104 0.98287 18. RY*( 4) N 1 0.00037 1.48632 19. RY*( 5) N 1 0.00037 1.48632 20. RY*( 6) N 1 0.00031 0.68879 21. RY*( 7) N 1 0.00022 1.64395 22. RY*( 8) N 1 0.00022 1.64395 23. RY*( 9) N 1 0.00000 1.57325 24. RY*( 1) I 2 0.00070 1.52164 25. RY*( 2) I 2 0.00052 0.41290 26. RY*( 3) I 2 0.00026 1.99295 27. RY*( 4) I 2 0.00001 6.76004 28. RY*( 1) I 3 0.00070 1.52164 29. RY*( 2) I 3 0.00052 0.41290 30. RY*( 3) I 3 0.00026 1.99295 31. RY*( 4) I 3 0.00001 6.76004 32. RY*( 1) I 4 0.00070 1.52164 33. RY*( 2) I 4 0.00052 0.41290 34. RY*( 3) I 4 0.00026 1.99295 35. RY*( 4) I 4 0.00001 6.76004 36. BD*( 1) N 1 - I 2 0.06217 -0.09532 37. BD*( 1) N 1 - I 3 0.06217 -0.09532 38. BD*( 1) N 1 - I 4 0.06217 -0.09532 ------------------------------- Total Lewis 165.80406 ( 99.8820%) Valence non-Lewis 0.18650 ( 0.1123%) Rydberg non-Lewis 0.00944 ( 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 --- -0.0576 -0.0292 -0.0031 1.9682 2.0035 2.2189 Low frequencies --- 101.3080 101.3087 148.3159 Diagonal vibrational polarizability: 12.4608724 12.4575691 1.3046911 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 -- 101.3080 101.3087 148.3159 Red. masses -- 115.8870 115.8871 104.7718 Frc consts -- 0.7008 0.7008 1.3579 IR Inten -- 1.0245 1.0246 0.8821 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.31 0.00 -0.31 0.00 0.00 0.00 0.00 0.44 2 53 0.00 0.54 0.01 0.56 0.00 0.00 0.00 -0.52 -0.02 3 53 0.47 -0.29 0.00 -0.26 -0.47 0.01 0.45 0.26 -0.02 4 53 -0.47 -0.29 0.00 -0.26 0.47 -0.01 -0.45 0.26 -0.02 4 5 6 A1 E E Frequencies -- 361.2374 468.9935 469.0019 Red. masses -- 14.8160 14.7159 14.7159 Frc consts -- 1.1391 1.9071 1.9072 IR Inten -- 1.0935 79.8887 79.8677 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 -- 2953.052322953.052325862.10963 X -0.55617 0.83107 0.00000 Y 0.83107 0.55617 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) 0.02933 0.02933 0.01478 Rotational constants (GHZ): 0.61114 0.61114 0.30787 Zero-point vibrational energy 9870.2 (Joules/Mol) 2.35903 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.76 145.76 213.39 519.74 674.78 (Kelvin) 674.79 Zero-point correction= 0.003759 (Hartree/Particle) Thermal correction to Energy= 0.009548 Thermal correction to Enthalpy= 0.010492 Thermal correction to Gibbs Free Energy= -0.030407 Sum of electronic and zero-point Energies= -88.804910 Sum of electronic and thermal Energies= -88.799121 Sum of electronic and thermal Enthalpies= -88.798177 Sum of electronic and thermal Free Energies= -88.839076 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.991 15.952 86.079 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.811 Rotational 0.889 2.981 30.119 Vibrational 4.214 9.990 12.149 Vibration 1 0.604 1.948 3.429 Vibration 2 0.604 1.948 3.429 Vibration 3 0.618 1.905 2.694 Vibration 4 0.735 1.552 1.117 Vibration 5 0.826 1.319 0.740 Vibration 6 0.826 1.319 0.740 Q Log10(Q) Ln(Q) Total Bot 0.969056D+14 13.986349 32.204758 Total V=0 0.519431D+16 15.715528 36.186340 Vib (Bot) 0.368521D+00 -0.433537 -0.998257 Vib (Bot) 1 0.202527D+01 0.306482 0.705701 Vib (Bot) 2 0.202525D+01 0.306479 0.705694 Vib (Bot) 3 0.136780D+01 0.136024 0.313206 Vib (Bot) 4 0.506978D+00 -0.295011 -0.679287 Vib (Bot) 5 0.359956D+00 -0.443750 -1.021772 Vib (Bot) 6 0.359947D+00 -0.443761 -1.021797 Vib (V=0) 0.197534D+02 1.295641 2.983325 Vib (V=0) 1 0.258607D+01 0.412641 0.950140 Vib (V=0) 2 0.258606D+01 0.412638 0.950135 Vib (V=0) 3 0.195633D+01 0.291441 0.671068 Vib (V=0) 4 0.121206D+01 0.083523 0.192320 Vib (V=0) 5 0.111609D+01 0.047700 0.109833 Vib (V=0) 6 0.111609D+01 0.047698 0.109828 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308222D+09 8.488863 19.546329 Rotational 0.853146D+06 5.931023 13.656686 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000007440 2 53 0.000000000 -0.000028009 0.000002480 3 53 0.000024257 0.000014005 0.000002480 4 53 -0.000024257 0.000014005 0.000002480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028009 RMS 0.000014223 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 0.11028 Y1 0.00000 0.11028 Z1 0.00000 0.00000 0.06519 X2 -0.01592 0.00000 0.00000 0.01893 Y2 0.00000 -0.05760 0.01595 0.00000 0.08664 Z2 0.00000 0.02391 -0.02173 0.00000 -0.01780 X3 -0.04718 -0.01805 -0.01381 -0.00151 -0.01076 Y3 -0.01805 -0.02634 -0.00798 -0.01178 -0.01452 Z3 -0.02071 -0.01196 -0.02173 0.00300 0.00092 X4 -0.04718 0.01805 0.01381 -0.00151 0.01076 Y4 0.01805 -0.02634 -0.00798 0.01178 -0.01452 Z4 0.02071 -0.01196 -0.02173 -0.00300 0.00092 Z2 X3 Y3 Z3 X4 Z2 0.01244 X3 0.00070 0.06971 Y3 -0.00306 0.02932 0.03586 Z3 0.00465 0.01542 0.00890 0.01244 X4 -0.00070 -0.02103 0.00051 0.00230 0.06971 Y4 -0.00306 -0.00051 0.00500 0.00213 -0.02932 Z4 0.00465 -0.00230 0.00213 0.00465 -0.01542 Y4 Z4 Y4 0.03586 Z4 0.00890 0.01244 ITU= 0 Eigenvalues --- 0.04503 0.04503 0.06747 0.13925 0.17147 Eigenvalues --- 0.17148 Angle between quadratic step and forces= 17.54 degrees. ClnCor: largest displacement from symmetrization is 1.66D-09 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.97D-16 for atom 4. 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 1.22238 -0.00001 0.00000 0.00005 0.00005 1.22243 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.92405 -0.00003 0.00000 -0.00024 -0.00024 3.92381 Z2 -0.05382 0.00000 0.00000 -0.00002 -0.00002 -0.05383 X3 -3.39833 0.00002 0.00000 0.00021 0.00021 -3.39812 Y3 -1.96203 0.00001 0.00000 0.00012 0.00012 -1.96191 Z3 -0.05382 0.00000 0.00000 -0.00002 -0.00002 -0.05383 X4 3.39833 -0.00002 0.00000 -0.00021 -0.00021 3.39812 Y4 -1.96203 0.00001 0.00000 0.00012 0.00012 -1.96191 Z4 -0.05382 0.00000 0.00000 -0.00002 -0.00002 -0.05383 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000242 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-9.943092D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-014|Freq|RB3LYP|Gen|I3N1|JWY17|23-May-2 019|0||# freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput integ ral=grid=ultrafine pseudo=read||NI3||0,1|N,0.,0.,0.64685798|I,0.000000 0013,2.07651932,-0.02847803|I,-1.7983184832,-1.0382596589,-0.02847803| I,1.7983184819,-1.0382596611,-0.02847803||Version=EM64W-G09RevD.01|Sta te=1-A1|HF=-88.808669|RMSD=3.328e-009|RMSF=1.422e-005|ZeroPoint=0.0037 594|Thermal=0.0095476|Dipole=0.,0.,-0.5149788|DipoleDeriv=1.0254739,0. ,0.,0.,1.0253357,0.0000281,0.,0.0000385,-0.139618,0.0743606,0.,0.,0.,- 0.7578289,0.1570587,0.,0.309836,0.0465513,-0.5498494,-0.3603772,-0.136 0328,-0.3603916,-0.1337201,-0.0785364,-0.2683631,-0.1549276,0.0465423, -0.5498494,0.3603772,0.1360328,0.3603916,-0.1337201,-0.0785364,0.26836 31,-0.1549276,0.0465423|Polar=96.387377,0.,96.3830617,0.,0.000686,13.1 170035|PG=C03V [C3(N1),3SGV(I1)]|NImag=0||0.11027689,0.,0.11028092,0., -0.00000200,0.06519169,-0.01592115,0.,0.,0.01893000,0.,-0.05760111,0.0 1595352,0.,0.08664112,0.,0.02391248,-0.02173156,0.,-0.01780041,0.01244 120,-0.04717949,-0.01804766,-0.01381461,-0.00150509,-0.01075680,0.0006 9762,0.06971334,-0.01804723,-0.02634052,-0.00797626,-0.01178455,-0.014 51935,-0.00305586,0.02931977,0.03585778,-0.02070722,-0.01195574,-0.021 73081,0.00299526,0.00092377,0.00464518,0.01541561,0.00890021,0.0124412 0,-0.04717949,0.01804766,0.01381461,-0.00150509,0.01075680,-0.00069762 ,-0.02102648,0.00051387,0.00229764,0.06971334,0.01804723,-0.02634052,- 0.00797626,0.01178455,-0.01451935,-0.00305586,-0.00051387,0.00500204,0 .00213209,-0.02931977,0.03585778,0.02070722,-0.01195574,-0.02173081,-0 .00299526,0.00092377,0.00464518,-0.00229764,0.00213209,0.00464518,-0.0 1541561,0.00890021,0.01244120||0.,0.,0.00000744,0.,0.00002801,-0.00000 248,-0.00002426,-0.00001400,-0.00000248,0.00002426,-0.00001400,-0.0000 0248|||@ THE PROBLEM WITH THE LADDER OF SUCCESS IS YOU CAN'T CLIMB IT WHILE YOU'RE TWIDDLING YOUR THUMBS. Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 15:42:46 2019.