Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12828. 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\lj4717\Desktop\NI3_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_freq -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.64604 I 0. 2.07618 -0.02844 I 1.79802 -1.03809 -0.02844 I -1.79802 -1.03809 -0.02844 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 0.646040 2 53 0 0.000000 2.076179 -0.028442 3 53 0 1.798023 -1.038089 -0.028442 4 53 0 -1.798023 -1.038089 -0.028442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.182990 0.000000 3 I 2.182989 3.596047 0.000000 4 I 2.182989 3.596047 3.596046 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 0.646040 2 53 0 0.000000 2.076179 -0.028442 3 53 0 1.798023 -1.038089 -0.028442 4 53 0 -1.798023 -1.038089 -0.028442 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6113549 0.6113549 0.3079665 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 57.2660038864 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) = -88.8086688702 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 0.88596588D-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= 2.05D+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= 2.00D+01 1.78D+00. 9 vectors produced by pass 2 Test12= 3.73D-15 1.11D-08 XBig12= 1.04D+00 4.61D-01. 9 vectors produced by pass 3 Test12= 3.73D-15 1.11D-08 XBig12= 1.83D-02 3.93D-02. 9 vectors produced by pass 4 Test12= 3.73D-15 1.11D-08 XBig12= 9.28D-05 2.56D-03. 9 vectors produced by pass 5 Test12= 3.73D-15 1.11D-08 XBig12= 1.36D-07 1.18D-04. 4 vectors produced by pass 6 Test12= 3.73D-15 1.11D-08 XBig12= 3.47D-10 8.15D-06. 3 vectors produced by pass 7 Test12= 3.73D-15 1.11D-08 XBig12= 1.04D-12 3.22D-07. 1 vectors produced by pass 8 Test12= 3.73D-15 1.11D-08 XBig12= 2.75D-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 68.59 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 -- -14.47065 -0.87779 -0.70079 -0.70079 -0.63500 Alpha occ. eigenvalues -- -0.42283 -0.42283 -0.37571 -0.30233 -0.30233 Alpha occ. eigenvalues -- -0.28098 -0.28098 -0.26769 -0.25757 Alpha virt. eigenvalues -- -0.16897 -0.09046 -0.09046 0.34121 0.34670 Alpha virt. eigenvalues -- 0.34670 0.36520 0.36520 0.36906 0.40343 Alpha virt. eigenvalues -- 0.40343 0.44568 0.69019 0.78054 0.78054 Alpha virt. eigenvalues -- 0.99473 1.62986 1.62986 1.67689 1.70565 Alpha virt. eigenvalues -- 1.70565 8.59231 10.07921 10.07921 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.47065 -0.87779 -0.70079 -0.70079 -0.63500 1 1 N 1S 0.99528 -0.18758 0.00000 0.00000 -0.11263 2 2S 0.02899 0.38277 0.00000 0.00000 0.24380 3 2PX 0.00000 0.00000 0.13204 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.13204 0.00000 5 2PZ -0.00177 -0.07459 0.00000 0.00000 0.00038 6 3S -0.01256 0.47999 0.00000 0.00000 0.36341 7 3PX 0.00000 0.00000 0.07848 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07848 0.00000 9 3PZ 0.00176 -0.07208 0.00000 0.00000 -0.01440 10 4D 0 0.00015 -0.00966 0.00000 0.00000 -0.00324 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 -0.00963 0.00000 14 4D-2 0.00000 0.00000 -0.00963 0.00000 0.00000 15 2 I 1S 0.00010 0.09229 0.00000 0.31433 -0.21108 16 2S 0.00122 0.12303 0.00000 0.49970 -0.35878 17 3PX 0.00000 0.00000 0.01548 0.00000 0.00000 18 3PY -0.00057 -0.06100 0.00000 -0.03320 -0.04828 19 3PZ 0.00010 0.01384 0.00000 0.00977 0.02229 20 4PX 0.00000 0.00000 0.00034 0.00000 0.00000 21 4PY -0.00109 0.00313 0.00000 -0.01104 -0.00990 22 4PZ 0.00033 0.00126 0.00000 -0.00424 0.00882 23 3 I 1S 0.00010 0.09229 0.27222 -0.15717 -0.21108 24 2S 0.00122 0.12303 0.43275 -0.24985 -0.35878 25 3PX -0.00049 -0.05283 -0.02103 0.02108 -0.04181 26 3PY 0.00029 0.03050 0.02108 0.00331 0.02414 27 3PZ 0.00010 0.01384 0.00846 -0.00489 0.02229 28 4PX -0.00095 0.00271 -0.00819 0.00493 -0.00858 29 4PY 0.00055 -0.00156 0.00493 -0.00251 0.00495 30 4PZ 0.00033 0.00126 -0.00367 0.00212 0.00882 31 4 I 1S 0.00010 0.09229 -0.27222 -0.15717 -0.21108 32 2S 0.00122 0.12303 -0.43275 -0.24985 -0.35878 33 3PX 0.00049 0.05283 -0.02103 -0.02108 0.04181 34 3PY 0.00029 0.03050 -0.02108 0.00331 0.02414 35 3PZ 0.00010 0.01384 -0.00846 -0.00489 0.02229 36 4PX 0.00095 -0.00271 -0.00819 -0.00493 0.00858 37 4PY 0.00055 -0.00156 -0.00493 -0.00251 0.00495 38 4PZ 0.00033 0.00126 0.00367 0.00212 0.00882 6 7 8 9 10 (E)--O (E)--O (A1)--O (E)--O (E)--O Eigenvalues -- -0.42283 -0.42283 -0.37571 -0.30233 -0.30233 1 1 N 1S 0.00000 0.00000 -0.04091 0.00000 0.00000 2 2S 0.00000 0.00000 0.10872 0.00000 0.00000 3 2PX 0.00000 0.41168 0.00000 -0.09220 0.00000 4 2PY 0.41168 0.00000 0.00000 0.00000 -0.09220 5 2PZ 0.00000 0.00000 0.40693 0.00000 0.00000 6 3S 0.00000 0.00000 0.12506 0.00000 0.00000 7 3PX 0.00000 0.32407 0.00000 -0.06058 0.00000 8 3PY 0.32407 0.00000 0.00000 0.00000 -0.06058 9 3PZ 0.00000 0.00000 0.32572 0.00000 0.00000 10 4D 0 0.00000 0.00000 -0.02356 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 0.01670 14 4D-2 0.00000 -0.00785 0.00000 0.01670 0.00000 15 2 I 1S -0.09266 0.00000 0.01947 0.00000 -0.00583 16 2S -0.19984 0.00000 0.04730 0.00000 -0.00783 17 3PX 0.00000 0.11486 0.00000 0.38439 0.00000 18 3PY -0.27976 0.00000 0.13722 0.00000 0.03791 19 3PZ 0.11320 0.00000 0.15737 0.00000 -0.25120 20 4PX 0.00000 0.07178 0.00000 0.34139 0.00000 21 4PY -0.14641 0.00000 0.09855 0.00000 0.01080 22 4PZ 0.04999 0.00000 0.13025 0.00000 -0.20822 23 3 I 1S 0.04633 -0.08025 0.01947 -0.00505 0.00292 24 2S 0.09992 -0.17306 0.04730 -0.00678 0.00391 25 3PX 0.17088 -0.18111 0.11884 0.12453 0.15003 26 3PY 0.01620 0.17088 -0.06861 0.15003 0.29777 27 3PZ -0.05660 0.09804 0.15737 -0.21754 0.12560 28 4PX 0.09448 -0.09186 0.08534 0.09345 0.14315 29 4PY 0.01723 0.09448 -0.04927 0.14315 0.25874 30 4PZ -0.02499 0.04329 0.13025 -0.18033 0.10411 31 4 I 1S 0.04633 0.08025 0.01947 0.00505 0.00292 32 2S 0.09992 0.17306 0.04730 0.00678 0.00391 33 3PX -0.17088 -0.18111 -0.11884 0.12453 -0.15003 34 3PY 0.01620 -0.17088 -0.06861 -0.15003 0.29777 35 3PZ -0.05660 -0.09804 0.15737 0.21754 0.12560 36 4PX -0.09448 -0.09186 -0.08534 0.09345 -0.14315 37 4PY 0.01723 -0.09448 -0.04927 -0.14315 0.25874 38 4PZ -0.02499 -0.04329 0.13025 0.18033 0.10411 11 12 13 14 15 (E)--O (E)--O (A2)--O (A1)--O (A1)--V Eigenvalues -- -0.28098 -0.28098 -0.26769 -0.25757 -0.16897 1 1 N 1S 0.00000 0.00000 0.00000 -0.06028 -0.07349 2 2S 0.00000 0.00000 0.00000 0.14214 0.13940 3 2PX -0.05494 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.05494 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.30853 -0.38235 6 3S 0.00000 0.00000 0.00000 0.28455 0.52720 7 3PX -0.03467 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.03467 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.25634 -0.36494 10 4D 0 0.00000 0.00000 0.00000 -0.00441 0.01577 11 4D+1 0.01205 0.00000 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.01205 0.00000 0.00000 0.00000 13 4D+2 0.00000 0.00668 0.00000 0.00000 0.00000 14 4D-2 0.00668 0.00000 0.00000 0.00000 0.00000 15 2 I 1S 0.00000 -0.00745 0.00000 -0.00871 -0.03138 16 2S 0.00000 -0.01640 0.00000 -0.00882 -0.07411 17 3PX 0.21453 0.00000 0.35319 0.00000 0.00000 18 3PY 0.00000 0.22789 0.00000 0.08952 0.27066 19 3PZ 0.00000 0.36808 0.00000 -0.28914 0.00035 20 4PX 0.19760 0.00000 0.31375 0.00000 0.00000 21 4PY 0.00000 0.19555 0.00000 0.06587 0.32867 22 4PZ 0.00000 0.32816 0.00000 -0.25923 -0.02081 23 3 I 1S -0.00645 0.00373 0.00000 -0.00871 -0.03138 24 2S -0.01420 0.00820 0.00000 -0.00882 -0.07411 25 3PX 0.22455 -0.00578 -0.17659 0.07753 0.23440 26 3PY -0.00578 0.21787 -0.30587 -0.04476 -0.13533 27 3PZ 0.31876 -0.18404 0.00000 -0.28914 0.00035 28 4PX 0.19607 0.00089 -0.15687 0.05704 0.28464 29 4PY 0.00089 0.19709 -0.27171 -0.03293 -0.16434 30 4PZ 0.28420 -0.16408 0.00000 -0.25923 -0.02081 31 4 I 1S 0.00645 0.00373 0.00000 -0.00871 -0.03138 32 2S 0.01420 0.00820 0.00000 -0.00882 -0.07411 33 3PX 0.22455 0.00578 -0.17659 -0.07753 -0.23440 34 3PY 0.00578 0.21787 0.30587 -0.04476 -0.13533 35 3PZ -0.31876 -0.18404 0.00000 -0.28914 0.00035 36 4PX 0.19607 -0.00089 -0.15687 -0.05704 -0.28464 37 4PY -0.00089 0.19709 0.27171 -0.03293 -0.16434 38 4PZ -0.28420 -0.16408 0.00000 -0.25923 -0.02081 16 17 18 19 20 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- -0.09046 -0.09046 0.34121 0.34670 0.34670 1 1 N 1S 0.00000 0.00000 -0.00643 0.00000 0.00000 2 2S 0.00000 0.00000 0.01015 0.00000 0.00000 3 2PX 0.00000 0.48947 0.00000 -0.22085 0.00000 4 2PY 0.48947 0.00000 0.00000 0.00000 -0.22085 5 2PZ 0.00000 0.00000 0.10012 0.00000 0.00000 6 3S 0.00000 0.00000 0.14295 0.00000 0.00000 7 3PX 0.00000 0.59968 0.00000 0.37249 0.00000 8 3PY 0.59968 0.00000 0.00000 0.00000 0.37249 9 3PZ 0.00000 0.00000 0.10378 0.00000 0.00000 10 4D 0 0.00000 0.00000 -0.01372 0.00000 0.00000 11 4D+1 0.00000 -0.01277 0.00000 -0.03093 0.00000 12 4D-1 -0.01277 0.00000 0.00000 0.00000 -0.03093 13 4D+2 0.00802 0.00000 0.00000 0.00000 -0.05436 14 4D-2 0.00000 0.00802 0.00000 -0.05436 0.00000 15 2 I 1S -0.09772 0.00000 -0.01041 0.00000 -0.07422 16 2S -0.26179 0.00000 -0.01812 0.00000 -0.20709 17 3PX 0.00000 -0.04552 0.00000 -0.01563 0.00000 18 3PY 0.32283 0.00000 0.10984 0.00000 -1.01240 19 3PZ -0.12901 0.00000 0.74276 0.00000 0.34479 20 4PX 0.00000 -0.05279 0.00000 0.12635 0.00000 21 4PY 0.56311 0.00000 -0.07016 0.00000 1.40220 22 4PZ -0.20931 0.00000 -0.72702 0.00000 -0.42538 23 3 I 1S 0.04886 -0.08463 -0.01041 -0.06428 0.03711 24 2S 0.13089 -0.22671 -0.01812 -0.17934 0.10354 25 3PX -0.15950 0.23074 0.09513 -0.76320 0.43161 26 3PY 0.04657 -0.15950 -0.05492 0.43161 -0.26482 27 3PZ 0.06451 -0.11173 0.74276 0.29860 -0.17240 28 4PX -0.26669 0.40913 -0.06076 1.08324 -0.55246 29 4PY 0.10119 -0.26669 0.03508 -0.55246 0.44531 30 4PZ 0.10465 -0.18126 -0.72702 -0.36839 0.21269 31 4 I 1S 0.04886 0.08463 -0.01041 0.06428 0.03711 32 2S 0.13089 0.22671 -0.01812 0.17934 0.10354 33 3PX 0.15950 0.23074 -0.09513 -0.76320 -0.43161 34 3PY 0.04657 0.15950 -0.05492 -0.43161 -0.26482 35 3PZ 0.06451 0.11173 0.74276 -0.29860 -0.17240 36 4PX 0.26669 0.40913 0.06076 1.08324 0.55246 37 4PY 0.10119 0.26669 0.03508 0.55246 0.44531 38 4PZ 0.10465 0.18126 -0.72702 0.36839 0.21269 21 22 23 24 25 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.36520 0.36520 0.36906 0.40343 0.40343 1 1 N 1S 0.00000 0.00000 0.00171 0.00000 0.00000 2 2S 0.00000 0.00000 -0.21797 0.00000 0.00000 3 2PX 0.00000 -0.01681 0.00000 -0.01634 0.00000 4 2PY 0.01681 0.00000 0.00000 0.00000 -0.01634 5 2PZ 0.00000 0.00000 0.18549 0.00000 0.00000 6 3S 0.00000 0.00000 0.88481 0.00000 0.00000 7 3PX 0.00000 0.12075 0.00000 -0.01414 0.00000 8 3PY -0.12075 0.00000 0.00000 0.00000 -0.01414 9 3PZ 0.00000 0.00000 -0.20981 0.00000 0.00000 10 4D 0 0.00000 0.00000 -0.04794 0.00000 0.00000 11 4D+1 0.00000 -0.00736 0.00000 -0.00082 0.00000 12 4D-1 0.00736 0.00000 0.00000 0.00000 -0.00082 13 4D+2 -0.00049 0.00000 0.00000 0.00000 0.00345 14 4D-2 0.00000 0.00049 0.00000 0.00345 0.00000 15 2 I 1S -0.03187 0.00000 -0.00393 0.00000 -0.01328 16 2S -0.05393 0.00000 -0.01408 0.00000 -0.02665 17 3PX 0.00000 1.08384 0.00000 0.07616 0.00000 18 3PY -0.04120 0.00000 -0.74256 0.00000 -0.37504 19 3PZ -0.07264 0.00000 0.09866 0.00000 -1.04967 20 4PX 0.00000 -1.06786 0.00000 -0.02070 0.00000 21 4PY 0.13307 0.00000 0.82203 0.00000 0.44612 22 4PZ 0.10249 0.00000 -0.16089 0.00000 1.13403 23 3 I 1S 0.01593 0.02760 -0.00393 -0.01150 0.00664 24 2S 0.02696 0.04670 -0.01408 -0.02308 0.01332 25 3PX -0.45148 0.30186 -0.64308 -0.26224 0.19537 26 3PY -0.82318 0.45148 0.37128 0.19537 -0.03664 27 3PZ 0.03632 0.06291 0.09866 -0.90904 0.52483 28 4PX 0.40477 -0.36677 0.71190 0.32941 -0.20214 29 4PY 0.83416 -0.40477 -0.41101 -0.20214 0.09601 30 4PZ -0.05124 -0.08876 -0.16089 0.98210 -0.56702 31 4 I 1S 0.01593 -0.02760 -0.00393 0.01150 0.00664 32 2S 0.02696 -0.04670 -0.01408 0.02308 0.01332 33 3PX 0.45148 0.30186 0.64308 -0.26224 -0.19537 34 3PY -0.82318 -0.45148 0.37128 -0.19537 -0.03664 35 3PZ 0.03632 -0.06291 0.09866 0.90904 0.52483 36 4PX -0.40477 -0.36677 -0.71190 0.32941 0.20214 37 4PY 0.83416 0.40477 -0.41101 0.20214 0.09601 38 4PZ -0.05124 0.08876 -0.16089 -0.98210 -0.56702 26 27 28 29 30 (A2)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 0.44568 0.69019 0.78054 0.78054 0.99473 1 1 N 1S 0.00000 0.01930 0.00000 0.00000 0.06052 2 2S 0.00000 -0.18935 0.00000 0.00000 -1.72466 3 2PX 0.00000 0.00000 0.00000 -0.99992 0.00000 4 2PY 0.00000 0.00000 -0.99992 0.00000 0.00000 5 2PZ 0.00000 -0.97049 0.00000 0.00000 0.15655 6 3S 0.00000 0.21371 0.00000 0.00000 2.16378 7 3PX 0.00000 0.00000 0.00000 1.48894 0.00000 8 3PY 0.00000 0.00000 1.48894 0.00000 0.00000 9 3PZ 0.00000 1.18582 0.00000 0.00000 -0.33942 10 4D 0 0.00000 -0.01660 0.00000 0.00000 0.07826 11 4D+1 0.00000 0.00000 0.00000 0.05359 0.00000 12 4D-1 0.00000 0.00000 0.05359 0.00000 0.00000 13 4D+2 0.00000 0.00000 0.08648 0.00000 0.00000 14 4D-2 0.00000 0.00000 0.00000 0.08648 0.00000 15 2 I 1S 0.00000 0.00873 -0.08053 0.00000 -0.08418 16 2S 0.00000 0.07097 -0.33401 0.00000 -0.20922 17 3PX -0.82186 0.00000 0.00000 -0.04010 0.00000 18 3PY 0.00000 -0.18621 0.37855 0.00000 0.22703 19 3PZ 0.00000 0.10109 -0.09880 0.00000 -0.03980 20 4PX 1.01977 0.00000 0.00000 -0.16409 0.00000 21 4PY 0.00000 0.06757 0.04448 0.00000 0.16788 22 4PZ 0.00000 -0.24455 -0.12441 0.00000 -0.05598 23 3 I 1S 0.00000 0.00873 0.04027 -0.06974 -0.08418 24 2S 0.00000 0.07097 0.16701 -0.28926 -0.20922 25 3PX 0.41093 -0.16126 -0.18128 0.27389 0.19661 26 3PY 0.71175 0.09310 0.06457 -0.18128 -0.11351 27 3PZ 0.00000 0.10109 0.04940 -0.08556 -0.03980 28 4PX -0.50989 0.05852 -0.09032 -0.00766 0.14539 29 4PY -0.88315 -0.03379 -0.11195 -0.09032 -0.08394 30 4PZ 0.00000 -0.24455 0.06221 -0.10774 -0.05598 31 4 I 1S 0.00000 0.00873 0.04027 0.06974 -0.08418 32 2S 0.00000 0.07097 0.16701 0.28926 -0.20922 33 3PX 0.41093 0.16126 0.18128 0.27389 -0.19661 34 3PY -0.71175 0.09310 0.06457 0.18128 -0.11351 35 3PZ 0.00000 0.10109 0.04940 0.08556 -0.03980 36 4PX -0.50989 -0.05852 0.09032 -0.00766 -0.14539 37 4PY 0.88315 -0.03379 -0.11195 0.09032 -0.08394 38 4PZ 0.00000 -0.24455 0.06221 0.10774 -0.05598 31 32 33 34 35 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 1.62986 1.62986 1.67689 1.70565 1.70565 1 1 N 1S 0.00000 0.00000 -0.00423 0.00000 0.00000 2 2S 0.00000 0.00000 0.19658 0.00000 0.00000 3 2PX -0.00636 0.00000 0.00000 0.15504 0.00000 4 2PY 0.00000 -0.00636 0.00000 0.00000 0.15504 5 2PZ 0.00000 0.00000 -0.00845 0.00000 0.00000 6 3S 0.00000 0.00000 -0.22479 0.00000 0.00000 7 3PX 0.04791 0.00000 0.00000 -0.28427 0.00000 8 3PY 0.00000 0.04791 0.00000 0.00000 -0.28427 9 3PZ 0.00000 0.00000 0.07061 0.00000 0.00000 10 4D 0 0.00000 0.00000 1.00235 0.00000 0.00000 11 4D+1 0.75053 0.00000 0.00000 0.66969 0.00000 12 4D-1 0.00000 0.75053 0.00000 0.00000 0.66969 13 4D+2 0.00000 -0.66568 0.00000 0.00000 0.76061 14 4D-2 -0.66568 0.00000 0.00000 0.76061 0.00000 15 2 I 1S 0.00000 -0.00685 0.01688 0.00000 0.03083 16 2S 0.00000 -0.02067 0.05253 0.00000 0.11922 17 3PX 0.00616 0.00000 0.00000 0.01829 0.00000 18 3PY 0.00000 0.04356 -0.13498 0.00000 -0.28334 19 3PZ 0.00000 -0.00986 0.04302 0.00000 0.10069 20 4PX 0.03762 0.00000 0.00000 -0.00979 0.00000 21 4PY 0.00000 -0.02549 0.05211 0.00000 0.08236 22 4PZ 0.00000 -0.05672 0.00499 0.00000 -0.04540 23 3 I 1S -0.00593 0.00343 0.01688 0.02670 -0.01542 24 2S -0.01790 0.01033 0.05253 0.10325 -0.05961 25 3PX 0.03421 -0.01619 -0.11690 -0.20793 0.13061 26 3PY -0.01619 0.01551 0.06749 0.13061 -0.05712 27 3PZ -0.00854 0.00493 0.04302 0.08720 -0.05035 28 4PX -0.00972 0.02733 0.04513 0.05932 -0.03990 29 4PY 0.02733 0.02184 -0.02605 -0.03990 0.01325 30 4PZ -0.04913 0.02836 0.00499 -0.03932 0.02270 31 4 I 1S 0.00593 0.00343 0.01688 -0.02670 -0.01542 32 2S 0.01790 0.01033 0.05253 -0.10325 -0.05961 33 3PX 0.03421 0.01619 0.11690 -0.20793 -0.13061 34 3PY 0.01619 0.01551 0.06749 -0.13061 -0.05712 35 3PZ 0.00854 0.00493 0.04302 -0.08720 -0.05035 36 4PX -0.00972 -0.02733 -0.04513 0.05932 0.03990 37 4PY -0.02733 0.02184 -0.02605 0.03990 0.01325 38 4PZ 0.04913 0.02836 0.00499 0.03932 0.02270 36 37 38 (A1)--V (E)--V (E)--V Eigenvalues -- 8.59231 10.07921 10.07921 1 1 N 1S 0.01070 0.00000 0.00000 2 2S 0.18367 0.00000 0.00000 3 2PX 0.00000 0.00000 0.02259 4 2PY 0.00000 0.02259 0.00000 5 2PZ 0.01330 0.00000 0.00000 6 3S -0.55502 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.30930 8 3PY 0.00000 -0.30930 0.00000 9 3PZ 0.04290 0.00000 0.00000 10 4D 0 -0.00356 0.00000 0.00000 11 4D+1 0.00000 0.00000 -0.00449 12 4D-1 0.00000 -0.00449 0.00000 13 4D+2 0.00000 0.00003 0.00000 14 4D-2 0.00000 0.00000 0.00003 15 2 I 1S -0.94519 -1.40801 0.00000 16 2S 0.94686 1.55159 0.00000 17 3PX 0.00000 0.00000 0.09746 18 3PY -0.04102 0.13444 0.00000 19 3PZ -0.01689 0.00408 0.00000 20 4PX 0.00000 0.00000 -0.16807 21 4PY -0.02981 -0.44641 0.00000 22 4PZ 0.06223 0.05770 0.00000 23 3 I 1S -0.94519 0.70401 -1.21937 24 2S 0.94686 -0.77579 1.34371 25 3PX -0.03553 -0.01601 0.12519 26 3PY 0.02051 0.10670 -0.01601 27 3PZ -0.01689 -0.00204 0.00353 28 4PX -0.02581 0.12052 -0.37682 29 4PY 0.01490 -0.23765 0.12052 30 4PZ 0.06223 -0.02885 0.04997 31 4 I 1S -0.94519 0.70401 1.21937 32 2S 0.94686 -0.77579 -1.34371 33 3PX 0.03553 0.01601 0.12519 34 3PY 0.02051 0.10670 0.01601 35 3PZ -0.01689 -0.00204 -0.00353 36 4PX 0.02581 -0.12052 -0.37682 37 4PY 0.01490 -0.23765 -0.12052 38 4PZ 0.06223 -0.02885 -0.04997 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.08751 2 2S -0.16685 0.47763 3 2PX 0.00000 0.00000 0.39686 4 2PY 0.00000 0.00000 0.00000 0.39686 5 2PZ -0.04612 0.11918 0.00000 0.00000 0.53269 6 3S -0.33147 0.65201 0.00000 0.00000 0.20608 7 3PX 0.00000 0.00000 0.30253 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.30253 0.00000 9 3PZ -0.02377 0.08160 0.00000 0.00000 0.43400 10 4D 0 0.00711 -0.01534 0.00000 0.00000 -0.02046 11 4D+1 0.00000 0.00000 -0.02418 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00000 -0.02418 0.00000 13 4D+2 0.00000 0.00000 0.00000 -0.01282 0.00000 14 4D-2 0.00000 0.00000 -0.01282 0.00000 0.00000 15 2 I 1S 0.01258 -0.03051 0.00000 0.00861 -0.00346 16 2S 0.03429 -0.07290 0.00000 -0.02933 0.01442 17 3PX 0.00000 0.00000 0.00420 0.00000 0.00000 18 3PY 0.01061 -0.01499 0.00000 -0.27114 0.17598 19 3PZ 0.01198 -0.02650 0.00000 0.10167 -0.05238 20 4PX 0.00000 0.00000 -0.02548 0.00000 0.00000 21 4PY -0.01712 0.03765 0.00000 -0.14694 0.12038 22 4PZ 0.01880 -0.04009 0.00000 0.04238 -0.05414 23 3 I 1S 0.01258 -0.03051 0.00746 -0.00431 -0.00346 24 2S 0.03429 -0.07290 -0.02540 0.01466 0.01442 25 3PX 0.00919 -0.01298 -0.20231 0.11923 0.15240 26 3PY -0.00530 0.00749 0.11923 -0.06463 -0.08799 27 3PZ 0.01198 -0.02650 0.08805 -0.05083 -0.05238 28 4PX -0.01482 0.03261 -0.11657 0.05259 0.10425 29 4PY 0.00856 -0.01883 0.05259 -0.05584 -0.06019 30 4PZ 0.01880 -0.04009 0.03670 -0.02119 -0.05414 31 4 I 1S 0.01258 -0.03051 -0.00746 -0.00431 -0.00346 32 2S 0.03429 -0.07290 0.02540 0.01466 0.01442 33 3PX -0.00919 0.01298 -0.20231 -0.11923 -0.15240 34 3PY -0.00530 0.00749 -0.11923 -0.06463 -0.08799 35 3PZ 0.01198 -0.02650 -0.08805 -0.05083 -0.05238 36 4PX 0.01482 -0.03261 -0.11657 -0.05259 -0.10425 37 4PY 0.00856 -0.01883 -0.05259 -0.05584 -0.06019 38 4PZ 0.01880 -0.04009 -0.03670 -0.02119 -0.05414 6 7 8 9 10 6 3S 0.91845 7 3PX 0.00000 0.23211 8 3PY 0.00000 0.00000 0.23211 9 3PZ 0.14764 0.00000 0.00000 0.35442 10 4D 0 -0.02003 0.00000 0.00000 -0.01612 0.00136 11 4D+1 0.00000 -0.01824 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.00000 -0.01824 0.00000 0.00000 13 4D+2 0.00000 0.00000 -0.00909 0.00000 0.00000 14 4D-2 0.00000 -0.00909 0.00000 0.00000 0.00000 15 2 I 1S -0.06491 0.00000 -0.00950 0.00099 -0.00126 16 2S -0.13588 0.00000 -0.04901 0.01889 -0.00220 17 3PX 0.00000 0.01542 0.00000 0.00000 0.00000 18 3PY -0.00837 0.00000 -0.20694 0.14547 -0.00576 19 3PZ -0.09570 0.00000 0.07982 -0.04835 -0.00527 20 4PX 0.00000 -0.00849 0.00000 0.00000 0.00000 21 4PY 0.05796 0.00000 -0.11150 0.09780 -0.00522 22 4PZ -0.10734 0.00000 0.03421 -0.04849 -0.00393 23 3 I 1S -0.06491 -0.00823 0.00475 0.00099 -0.00126 24 2S -0.13588 -0.04244 0.02450 0.01889 -0.00220 25 3PX -0.00725 -0.15135 0.09628 0.12598 -0.00499 26 3PY 0.00419 0.09628 -0.04017 -0.07273 0.00288 27 3PZ -0.09570 0.06913 -0.03991 -0.04835 -0.00527 28 4PX 0.05020 -0.08575 0.04460 0.08469 -0.00452 29 4PY -0.02898 0.04460 -0.03424 -0.04890 0.00261 30 4PZ -0.10734 0.02962 -0.01710 -0.04849 -0.00393 31 4 I 1S -0.06491 0.00823 0.00475 0.00099 -0.00126 32 2S -0.13588 0.04244 0.02450 0.01889 -0.00220 33 3PX 0.00725 -0.15135 -0.09628 -0.12598 0.00499 34 3PY 0.00419 -0.09628 -0.04017 -0.07273 0.00288 35 3PZ -0.09570 -0.06913 -0.03991 -0.04835 -0.00527 36 4PX -0.05020 -0.08575 -0.04460 -0.08469 0.00452 37 4PY -0.02898 -0.04460 -0.03424 -0.04890 0.00261 38 4PZ -0.10734 -0.02962 -0.01710 -0.04849 -0.00393 11 12 13 14 15 11 4D+1 0.00177 12 4D-1 0.00000 0.00177 13 4D+2 0.00000 0.00072 0.00096 14 4D-2 0.00072 0.00000 0.00000 0.00096 15 2 I 1S 0.00000 -0.00345 -0.00489 0.00000 0.32201 16 2S 0.00000 -0.00306 -0.00697 0.00000 0.52767 17 3PX -0.00219 0.00000 0.00000 0.01360 0.00000 18 3PY 0.00000 0.01971 0.00935 0.00000 0.04004 19 3PZ 0.00000 0.00408 -0.00544 0.00000 -0.01308 20 4PX 0.00002 0.00000 0.00000 0.01291 0.00000 21 4PY 0.00000 0.01203 0.00549 0.00000 0.02460 22 4PZ 0.00000 0.00636 -0.00327 0.00000 -0.00829 23 3 I 1S -0.00299 0.00173 0.00245 -0.00424 -0.00043 24 2S -0.00265 0.00153 0.00348 -0.00603 0.00041 25 3PX 0.01424 -0.00949 0.00184 0.01041 -0.00890 26 3PY -0.00949 0.00328 0.01254 0.00184 -0.01409 27 3PZ 0.00353 -0.00204 0.00272 -0.00471 0.01301 28 4PX 0.00903 -0.00520 0.00321 0.00734 -0.00965 29 4PY -0.00520 0.00302 0.01105 0.00321 -0.01445 30 4PZ 0.00551 -0.00318 0.00164 -0.00283 0.01330 31 4 I 1S 0.00299 0.00173 0.00245 0.00424 -0.00043 32 2S 0.00265 0.00153 0.00348 0.00603 0.00041 33 3PX 0.01424 0.00949 -0.00184 0.01041 0.00890 34 3PY 0.00949 0.00328 0.01254 -0.00184 -0.01409 35 3PZ -0.00353 -0.00204 0.00272 0.00471 0.01301 36 4PX 0.00903 0.00520 -0.00321 0.00734 0.00965 37 4PY 0.00520 0.00302 0.01105 -0.00321 -0.01445 38 4PZ -0.00551 -0.00318 0.00164 0.00283 0.01330 16 17 18 19 20 16 2S 0.87227 17 3PX 0.00000 0.66390 18 3PY 0.10160 0.00000 0.33127 19 3PZ -0.03622 0.00000 0.07230 0.64110 20 4PX 0.00000 0.58536 0.00000 0.00000 0.51837 21 4PY 0.05694 0.00000 0.21202 0.09774 0.00000 22 4PZ -0.02084 0.00000 0.09442 0.54876 0.00000 23 3 I 1S 0.00041 -0.01666 -0.00066 0.01301 -0.01733 24 2S 0.00239 -0.03766 -0.00425 0.02920 -0.03479 25 3PX -0.02251 0.02508 -0.03129 -0.05129 0.03694 26 3PY -0.03049 -0.06330 0.07970 0.02073 -0.06724 27 3PZ 0.02920 -0.00769 -0.05478 0.00663 -0.00848 28 4PX -0.02122 0.02379 -0.00780 -0.05621 0.02966 29 4PY -0.02792 -0.05965 0.08027 0.02267 -0.05884 30 4PZ 0.02673 -0.00686 -0.06472 0.01262 -0.00459 31 4 I 1S 0.00041 0.01666 -0.00066 0.01301 0.01733 32 2S 0.00239 0.03766 -0.00425 0.02920 0.03479 33 3PX 0.02251 0.02508 0.03129 0.05129 0.03694 34 3PY -0.03049 0.06330 0.07970 0.02073 0.06724 35 3PZ 0.02920 0.00769 -0.05478 0.00663 0.00848 36 4PX 0.02122 0.02379 0.00780 0.05621 0.02966 37 4PY -0.02792 0.05965 0.08027 0.02267 0.05884 38 4PZ 0.02673 0.00686 -0.06472 0.01262 0.00459 21 22 23 24 25 21 4PY 0.14815 22 4PZ 0.10066 0.47562 23 3 I 1S -0.00113 0.01330 0.32201 24 2S -0.00442 0.02673 0.52767 0.87227 25 3PX -0.01539 -0.05948 0.03468 0.08799 0.41443 26 3PY 0.06712 0.02642 -0.02002 -0.05080 0.14403 27 3PZ -0.06001 0.01262 -0.01308 -0.03622 0.06262 28 4PX 0.00019 -0.05712 0.02131 0.04931 0.30535 29 4PY 0.06352 0.02767 -0.01230 -0.02847 0.16166 30 4PZ -0.06330 0.01493 -0.00829 -0.02084 0.08177 31 4 I 1S -0.00113 0.01330 -0.00043 0.00041 0.00776 32 2S -0.00442 0.02673 0.00041 0.00239 0.01515 33 3PX 0.01539 0.05948 -0.00776 -0.01515 0.10700 34 3PY 0.06712 0.02642 0.01475 0.03474 -0.01600 35 3PZ -0.06001 0.01262 0.01301 0.02920 -0.04360 36 4PX -0.00019 0.05712 -0.00769 -0.01357 0.09535 37 4PY 0.06352 0.02767 0.01558 0.03234 -0.03352 38 4PZ -0.06330 0.01493 0.01330 0.02673 -0.05262 26 27 28 29 30 26 3PY 0.58075 27 3PZ -0.03615 0.64110 28 4PX 0.16166 0.08465 0.24070 29 4PY 0.49202 -0.04887 0.16031 0.42581 30 4PZ -0.04721 0.54876 0.08718 -0.05033 0.47562 31 4 I 1S 0.01475 0.01301 0.00769 0.01558 0.01330 32 2S 0.03474 0.02920 0.01357 0.03234 0.02673 33 3PX 0.01600 0.04360 0.09535 0.03352 0.05262 34 3PY -0.00222 0.03405 -0.01833 0.00871 0.03830 35 3PZ 0.03405 0.00663 -0.04773 0.03735 0.01262 36 4PX 0.01833 0.04773 0.08046 0.02952 0.05252 37 4PY 0.00871 0.03735 -0.02952 0.01273 0.03563 38 4PZ 0.03830 0.01262 -0.05252 0.03563 0.01493 31 32 33 34 35 31 4 I 1S 0.32201 32 2S 0.52767 0.87227 33 3PX -0.03468 -0.08799 0.41443 34 3PY -0.02002 -0.05080 -0.14403 0.58075 35 3PZ -0.01308 -0.03622 -0.06262 -0.03615 0.64110 36 4PX -0.02131 -0.04931 0.30535 -0.16166 -0.08465 37 4PY -0.01230 -0.02847 -0.16166 0.49202 -0.04887 38 4PZ -0.00829 -0.02084 -0.08177 -0.04721 0.54876 36 37 38 36 4PX 0.24070 37 4PY -0.16031 0.42581 38 4PZ -0.08718 -0.05033 0.47562 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.08751 2 2S -0.03708 0.47763 3 2PX 0.00000 0.00000 0.39686 4 2PY 0.00000 0.00000 0.00000 0.39686 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.53269 6 3S -0.05697 0.50564 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.15710 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.15710 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.22537 10 4D 0 0.00000 0.00000 0.00000 0.00000 0.00000 11 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 4D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 I 1S 0.00001 -0.00064 0.00000 0.00030 0.00004 16 2S 0.00046 -0.00671 0.00000 -0.00209 -0.00033 17 3PX 0.00000 0.00000 0.00006 0.00000 0.00000 18 3PY -0.00006 0.00106 0.00000 0.02408 0.00592 19 3PZ 0.00002 -0.00061 0.00000 0.00342 -0.00020 20 4PX 0.00000 0.00000 -0.00146 0.00000 0.00000 21 4PY 0.00077 -0.00966 0.00000 0.01584 0.00646 22 4PZ 0.00027 -0.00334 0.00000 0.00227 -0.00216 23 3 I 1S 0.00001 -0.00064 0.00022 0.00007 0.00004 24 2S 0.00046 -0.00671 -0.00157 -0.00052 -0.00033 25 3PX -0.00005 0.00080 0.01273 0.00535 0.00444 26 3PY -0.00002 0.00027 0.00535 0.00072 0.00148 27 3PZ 0.00002 -0.00061 0.00257 0.00086 -0.00020 28 4PX 0.00058 -0.00725 0.00775 0.00376 0.00485 29 4PY 0.00019 -0.00242 0.00376 -0.00090 0.00162 30 4PZ 0.00027 -0.00334 0.00171 0.00057 -0.00216 31 4 I 1S 0.00001 -0.00064 0.00022 0.00007 0.00004 32 2S 0.00046 -0.00671 -0.00157 -0.00052 -0.00033 33 3PX -0.00005 0.00080 0.01273 0.00535 0.00444 34 3PY -0.00002 0.00027 0.00535 0.00072 0.00148 35 3PZ 0.00002 -0.00061 0.00257 0.00086 -0.00020 36 4PX 0.00058 -0.00725 0.00775 0.00376 0.00485 37 4PY 0.00019 -0.00242 0.00376 -0.00090 0.00162 38 4PZ 0.00027 -0.00334 0.00171 0.00057 -0.00216 6 7 8 9 10 6 3S 0.91845 7 3PX 0.00000 0.23211 8 3PY 0.00000 0.00000 0.23211 9 3PZ 0.00000 0.00000 0.00000 0.35442 10 4D 0 0.00000 0.00000 0.00000 0.00000 0.00136 11 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 4D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 I 1S -0.00786 0.00000 -0.00244 -0.00008 0.00003 16 2S -0.03237 0.00000 -0.01631 -0.00204 0.00004 17 3PX 0.00000 0.00180 0.00000 0.00000 0.00000 18 3PY 0.00176 0.00000 0.06899 0.02126 -0.00020 19 3PZ -0.00655 0.00000 0.01167 -0.00334 0.00017 20 4PX 0.00000 -0.00221 0.00000 0.00000 0.00000 21 4PY -0.02722 0.00000 0.03379 0.01789 -0.00002 22 4PZ -0.01637 0.00000 0.00626 -0.00972 0.00013 23 3 I 1S -0.00786 -0.00183 -0.00061 -0.00008 0.00003 24 2S -0.03237 -0.01223 -0.00408 -0.00204 0.00004 25 3PX 0.00132 0.03344 0.01876 0.01595 -0.00015 26 3PY 0.00044 0.01876 -0.00016 0.00532 -0.00005 27 3PZ -0.00655 0.00875 0.00292 -0.00334 0.00017 28 4PX -0.02041 0.01392 0.01087 0.01342 -0.00002 29 4PY -0.00680 0.01087 -0.00408 0.00447 -0.00001 30 4PZ -0.01637 0.00469 0.00156 -0.00972 0.00013 31 4 I 1S -0.00786 -0.00183 -0.00061 -0.00008 0.00003 32 2S -0.03237 -0.01223 -0.00408 -0.00204 0.00004 33 3PX 0.00132 0.03344 0.01876 0.01595 -0.00015 34 3PY 0.00044 0.01876 -0.00016 0.00532 -0.00005 35 3PZ -0.00655 0.00875 0.00292 -0.00334 0.00017 36 4PX -0.02041 0.01392 0.01087 0.01342 -0.00002 37 4PY -0.00680 0.01087 -0.00408 0.00447 -0.00001 38 4PZ -0.01637 0.00469 0.00156 -0.00972 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 0.00096 14 4D-2 0.00000 0.00000 0.00000 0.00096 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 0.00082 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 0.00061 -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 0.00061 -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 0.87227 17 3PX 0.00000 0.66390 18 3PY 0.00000 0.00000 0.33127 19 3PZ 0.00000 0.00000 0.00000 0.64110 20 4PX 0.00000 0.42414 0.00000 0.00000 0.51837 21 4PY 0.00000 0.00000 0.15362 0.00000 0.00000 22 4PZ 0.00000 0.00000 0.00000 0.39762 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 -0.00059 26 3PY -0.00073 -0.00032 -0.00063 0.00000 -0.00410 27 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 28 4PX 0.00171 -0.00038 -0.00048 0.00000 -0.00056 29 4PY -0.00389 -0.00364 -0.00693 0.00000 -0.01089 30 4PZ 0.00000 0.00000 0.00000 0.00024 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 -0.00059 34 3PY -0.00073 -0.00032 -0.00063 0.00000 -0.00410 35 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 36 4PX 0.00171 -0.00038 -0.00048 0.00000 -0.00056 37 4PY -0.00389 -0.00364 -0.00693 0.00000 -0.01089 38 4PZ 0.00000 0.00000 0.00000 0.00024 0.00000 21 22 23 24 25 21 4PY 0.14815 22 4PZ 0.00000 0.47562 23 3 I 1S 0.00007 0.00000 0.32201 24 2S 0.00062 0.00000 0.42731 0.87227 25 3PX -0.00094 0.00000 0.00000 0.00000 0.41443 26 3PY -0.00579 0.00000 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00024 0.00000 0.00000 0.00000 28 4PX 0.00004 0.00000 0.00000 0.00000 0.22125 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 0.00062 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 0.00024 0.00000 0.00000 0.00000 36 4PX 0.00004 0.00000 -0.00056 -0.00218 -0.01159 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 0.58075 27 3PZ 0.00000 0.64110 28 4PX 0.00000 0.00000 0.24070 29 4PY 0.35651 0.00000 0.00000 0.42581 30 4PZ 0.00000 0.39762 0.00000 0.00000 0.47562 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 -0.01159 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 0.00024 36 4PX 0.00000 0.00000 -0.02732 0.00000 0.00000 37 4PY 0.00017 0.00000 0.00000 0.00112 0.00000 38 4PZ 0.00000 0.00024 0.00000 0.00000 0.00131 31 32 33 34 35 31 4 I 1S 0.32201 32 2S 0.42731 0.87227 33 3PX 0.00000 0.00000 0.41443 34 3PY 0.00000 0.00000 0.00000 0.58075 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.64110 36 4PX 0.00000 0.00000 0.22125 0.00000 0.00000 37 4PY 0.00000 0.00000 0.00000 0.35651 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.39762 36 37 38 36 4PX 0.24070 37 4PY 0.00000 0.42581 38 4PZ 0.00000 0.00000 0.47562 Gross orbital populations: 1 1 1 N 1S 1.99786 2 2S 0.88649 3 2PX 0.61760 4 2PY 0.61760 5 2PZ 0.78723 6 3S 1.10129 7 3PX 0.54154 8 3PY 0.54154 9 3PZ 0.65169 10 4D 0 0.00176 11 4D+1 0.00515 12 4D-1 0.00515 13 4D+2 0.00541 14 4D-2 0.00541 15 2 I 1S 0.73786 16 2S 1.23562 17 3PX 1.08055 18 3PY 0.59371 19 3PZ 1.04406 20 4PX 0.90039 21 4PY 0.29856 22 4PZ 0.85401 23 3 I 1S 0.73786 24 2S 1.23562 25 3PX 0.71542 26 3PY 0.95884 27 3PZ 1.04406 28 4PX 0.44902 29 4PY 0.74994 30 4PZ 0.85401 31 4 I 1S 0.73786 32 2S 1.23562 33 3PX 0.71542 34 3PY 0.95884 35 3PZ 1.04406 36 4PX 0.44902 37 4PY 0.74994 38 4PZ 0.85401 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.537818 0.075968 0.075968 0.075968 2 I 0.075968 6.778071 -0.054640 -0.054640 3 I 0.075968 -0.054640 6.778071 -0.054640 4 I 0.075968 -0.054640 -0.054640 6.778071 Mulliken charges: 1 1 N -0.765721 2 I 0.255240 3 I 0.255240 4 I 0.255240 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.765721 2 I 0.255240 3 I 0.255240 4 I 0.255240 APT charges: 1 1 N 0.636719 2 I -0.212191 3 I -0.212227 4 I -0.212227 Sum of APT charges = 0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.636719 2 I -0.212191 3 I -0.212227 4 I -0.212227 Electronic spatial extent (au): = 476.1851 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3091 Tot= 1.3091 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5708 YY= -61.5708 ZZ= -68.4389 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2894 YY= 2.2894 ZZ= -4.5788 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 17.0274 ZZZ= -7.7535 XYY= 0.0000 XXY= -17.0274 XXZ= -7.7061 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7061 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -804.4955 YYYY= -804.4955 ZZZZ= -131.5396 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -9.9766 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -268.1652 XXZZ= -171.5017 YYZZ= -171.5017 XXYZ= 9.9766 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.726600388644D+01 E-N=-3.074594604944D+02 KE= 6.374490865744D+01 Symmetry A' KE= 5.774240955965D+01 Symmetry A" KE= 6.002499097788D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.470649 22.065426 2 (A1)--O -0.877793 1.502110 3 (E)--O -0.700792 0.420044 4 (E)--O -0.700792 0.420044 5 (A1)--O -0.634996 0.893004 6 (E)--O -0.422826 0.988348 7 (E)--O -0.422826 0.988348 8 (A1)--O -0.375709 0.985789 9 (E)--O -0.302333 0.505270 10 (E)--O -0.302333 0.505270 11 (E)--O -0.280985 0.532636 12 (E)--O -0.280985 0.532636 13 (A2)--O -0.267691 0.554951 14 (A1)--O -0.257570 0.978577 15 (A1)--V -0.168973 1.205589 16 (E)--V -0.090462 1.376592 17 (E)--V -0.090462 1.376592 18 (A1)--V 0.341211 0.849460 19 (E)--V 0.346697 0.936437 20 (E)--V 0.346697 0.936437 21 (E)--V 0.365203 0.855285 22 (E)--V 0.365203 0.855285 23 (A1)--V 0.369064 0.971494 24 (E)--V 0.403433 0.867129 25 (E)--V 0.403433 0.867129 26 (A2)--V 0.445681 0.886876 27 (A1)--V 0.690188 2.727977 28 (E)--V 0.780541 2.861530 29 (E)--V 0.780541 2.861530 30 (A1)--V 0.994733 3.097796 31 (E)--V 1.629856 2.816482 32 (E)--V 1.629856 2.816482 33 (A1)--V 1.676890 2.863260 34 (E)--V 1.705647 2.961849 35 (E)--V 1.705647 2.961849 36 (A1)--V 8.592312 2.420637 37 (E)--V 10.079207 2.657075 38 (E)--V 10.079207 2.657075 Total kinetic energy from orbitals= 6.374490865744D+01 Exact polarizability: 96.334 0.000 96.330 0.000 0.001 13.103 Approx polarizability: 154.665 0.000 154.665 0.000 0.000 26.363 ******************************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_freq 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 -14.38213 2 N 1 S Val( 2S) 1.86175 -0.81096 3 N 1 S Ryd( 3S) 0.00133 1.02276 4 N 1 px Val( 2p) 1.24631 -0.31500 5 N 1 px Ryd( 3p) 0.00087 0.80501 6 N 1 py Val( 2p) 1.24631 -0.31500 7 N 1 py Ryd( 3p) 0.00087 0.80501 8 N 1 pz Val( 2p) 1.47630 -0.30502 9 N 1 pz Ryd( 3p) 0.00064 0.67040 10 N 1 dxy Ryd( 3d) 0.00102 1.65405 11 N 1 dxz Ryd( 3d) 0.00188 1.65358 12 N 1 dyz Ryd( 3d) 0.00188 1.65358 13 N 1 dx2y2 Ryd( 3d) 0.00102 1.65405 14 N 1 dz2 Ryd( 3d) 0.00136 1.65949 15 I 2 S Val( 5S) 1.94395 -0.66378 16 I 2 S Ryd( 6S) 0.00026 9.44858 17 I 2 px Val( 5p) 1.98215 -0.29145 18 I 2 px Ryd( 6p) 0.00080 0.41281 19 I 2 py Val( 5p) 0.89660 -0.24860 20 I 2 py Ryd( 6p) 0.00262 0.45028 21 I 2 pz Val( 5p) 1.89230 -0.28442 22 I 2 pz Ryd( 6p) 0.00084 0.38766 23 I 3 S Val( 5S) 1.94395 -0.66378 24 I 3 S Ryd( 6S) 0.00026 9.44858 25 I 3 px Val( 5p) 1.16799 -0.25931 26 I 3 px Ryd( 6p) 0.00217 0.44092 27 I 3 py Val( 5p) 1.71076 -0.28074 28 I 3 py Ryd( 6p) 0.00126 0.42218 29 I 3 pz Val( 5p) 1.89230 -0.28442 30 I 3 pz Ryd( 6p) 0.00084 0.38766 31 I 4 S Val( 5S) 1.94395 -0.66378 32 I 4 S Ryd( 6S) 0.00026 9.44858 33 I 4 px Val( 5p) 1.16799 -0.25931 34 I 4 px Ryd( 6p) 0.00217 0.44092 35 I 4 py Val( 5p) 1.71076 -0.28074 36 I 4 py Ryd( 6p) 0.00126 0.42218 37 I 4 pz Val( 5p) 1.89230 -0.28442 38 I 4 pz Ryd( 6p) 0.00084 0.38766 [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 -0.84148 1.99995 5.83067 0.01085 7.84148 I 2 0.28049 46.00000 6.71499 0.00452 52.71951 I 3 0.28049 46.00000 6.71499 0.00452 52.71951 I 4 0.28049 46.00000 6.71499 0.00452 52.71951 ======================================================================= * Total * 0.00000 139.99995 25.97565 0.02440 166.00000 Natural Population -------------------------------------------------------- Effective Core 138.00000 Core 1.99995 ( 99.9976% of 2) Valence 25.97565 ( 99.9063% of 26) Natural Minimal Basis 165.97560 ( 99.9853% of 166) Natural Rydberg Basis 0.02440 ( 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) 1.90 165.80402 0.19598 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 25.80406 ( 99.246% of 26) ================== ============================ Total Lewis 165.80402 ( 99.882% of 166) ----------------------------------------------------- Valence non-Lewis 0.18652 ( 0.112% of 166) Rydberg non-Lewis 0.00946 ( 0.006% of 166) ================== ============================ Total non-Lewis 0.19598 ( 0.118% of 166) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99848) BD ( 1) N 1 - I 2 ( 62.85%) 0.7928* N 1 s( 6.93%)p13.42( 92.95%)d 0.02( 0.12%) 0.0000 0.2630 0.0104 0.0000 0.0000 0.8157 -0.0024 -0.5138 -0.0016 0.0000 0.0000 -0.0303 -0.0173 0.0052 ( 37.15%) 0.6095* I 2 s( 4.12%)p23.25( 95.88%) 0.2025 0.0157 0.0000 0.0000 -0.9471 0.0537 0.2418 -0.0219 2. (1.99848) BD ( 1) N 1 - I 3 ( 62.85%) 0.7928* N 1 s( 6.93%)p13.42( 92.95%)d 0.02( 0.12%) 0.0000 0.2630 0.0104 0.7065 -0.0020 -0.4079 0.0012 -0.5138 -0.0016 -0.0150 -0.0263 0.0152 0.0087 0.0052 ( 37.15%) 0.6095* I 3 s( 4.12%)p23.25( 95.88%) 0.2025 0.0157 -0.8202 0.0465 0.4735 -0.0268 0.2418 -0.0219 3. (1.99848) BD ( 1) N 1 - I 4 ( 62.85%) 0.7928* N 1 s( 6.93%)p13.42( 92.95%)d 0.02( 0.12%) 0.0000 -0.2630 -0.0104 0.7065 -0.0020 0.4079 -0.0012 0.5138 0.0016 -0.0150 -0.0263 -0.0152 -0.0087 -0.0052 ( 37.15%) 0.6095* I 4 s( 4.12%)p23.25( 95.88%) -0.2025 -0.0157 -0.8202 0.0465 -0.4735 0.0268 -0.2418 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( 79.22%)p 0.26( 20.73%)d 0.00( 0.05%) 0.0000 0.8900 -0.0047 0.0000 0.0000 0.0000 0.0000 0.4552 0.0119 0.0000 0.0000 0.0000 0.0000 -0.0215 6. (1.99963) LP ( 1) I 2 s( 83.30%)p 0.20( 16.70%) 0.9127 -0.0014 0.0000 0.0000 0.0931 -0.0077 -0.3979 -0.0009 7. (1.98242) 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. (1.95453) LP ( 3) I 2 s( 12.60%)p 6.94( 87.40%) 0.3550 0.0005 0.0000 0.0000 0.3018 0.0044 0.8848 0.0089 9. (1.99963) LP ( 1) I 3 s( 83.30%)p 0.20( 16.70%) 0.9127 -0.0014 0.0806 -0.0066 -0.0465 0.0038 -0.3979 -0.0009 10. (1.98242) 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. (1.95453) LP ( 3) I 3 s( 12.60%)p 6.94( 87.40%) 0.3550 0.0005 0.2614 0.0038 -0.1509 -0.0022 0.8848 0.0089 12. (1.99963) LP ( 1) I 4 s( 83.30%)p 0.20( 16.70%) 0.9127 -0.0014 -0.0806 0.0066 -0.0465 0.0038 -0.3979 -0.0009 13. (1.98242) 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. (1.95453) LP ( 3) I 4 s( 12.60%)p 6.94( 87.40%) 0.3550 0.0005 -0.2614 -0.0038 -0.1509 -0.0022 0.8848 0.0089 15. (0.00136) RY*( 1) N 1 s( 76.55%)p 0.05( 3.80%)d 0.26( 19.65%) 0.0000 -0.0083 0.8749 0.0000 0.0000 0.0000 0.0000 0.0095 -0.1946 0.0000 0.0000 0.0000 0.0000 -0.4433 16. (0.00104) RY*( 2) N 1 s( 0.00%)p 1.00( 71.80%)d 0.39( 28.20%) 0.0000 0.0000 0.0000 -0.0093 0.8473 0.0000 0.0000 0.0000 0.0000 -0.5309 -0.0132 0.0000 0.0000 0.0000 17. (0.00104) RY*( 3) N 1 s( 0.00%)p 1.00( 71.80%)d 0.39( 28.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0093 0.8473 0.0000 0.0000 0.0000 0.0000 -0.0132 -0.5309 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 -0.0022 0.4503 0.0000 0.0000 0.0000 0.0000 0.7315 -0.5119 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 -0.0022 0.4503 0.0000 0.0000 0.0000 0.0000 -0.5119 0.7315 0.0000 20. (0.00031) RY*( 6) N 1 s( 3.02%)p31.89( 96.20%)d 0.26( 0.78%) 0.0000 -0.0112 0.1733 0.0000 0.0000 0.0000 0.0000 -0.0061 0.9808 0.0000 0.0000 0.0000 0.0000 -0.0885 21. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 8.10%)d11.34( 91.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0418 0.2816 0.0000 0.0000 0.0000 0.0000 0.8582 0.4273 0.0000 22. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 8.10%)d11.34( 91.90%) 0.0000 0.0000 0.0000 0.0418 0.2816 0.0000 0.0000 0.0000 0.0000 0.4273 0.8582 0.0000 0.0000 0.0000 23. (0.00000) RY*( 9) N 1 s( 20.43%)p 0.00( 0.06%)d 3.89( 79.51%) 24. (0.00070) RY*( 1) I 2 s( 8.13%)p11.30( 91.87%) -0.0062 0.2850 0.0000 0.0000 0.0574 0.8732 -0.0177 -0.3907 25. (0.00053) 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( 17.10%)p 4.85( 82.90%) -0.0004 0.4135 0.0000 0.0000 -0.0014 0.2558 -0.0097 0.8738 27. (0.00001) RY*( 4) I 2 s( 74.75%)p 0.34( 25.25%) 28. (0.00070) RY*( 1) I 3 s( 8.13%)p11.30( 91.87%) -0.0062 0.2850 0.0497 0.7562 -0.0287 -0.4366 -0.0177 -0.3907 29. (0.00053) 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( 17.10%)p 4.85( 82.90%) -0.0004 0.4135 -0.0013 0.2215 0.0007 -0.1279 -0.0097 0.8738 31. (0.00001) RY*( 4) I 3 s( 74.75%)p 0.34( 25.25%) 32. (0.00070) RY*( 1) I 4 s( 8.13%)p11.30( 91.87%) -0.0062 0.2850 -0.0497 -0.7562 -0.0287 -0.4366 -0.0177 -0.3907 33. (0.00053) 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( 17.10%)p 4.85( 82.90%) -0.0004 0.4135 0.0013 -0.2215 0.0007 -0.1279 -0.0097 0.8738 35. (0.00001) RY*( 4) I 4 s( 74.75%)p 0.34( 25.25%) 36. (0.06217) BD*( 1) N 1 - I 2 ( 37.15%) 0.6095* N 1 s( 6.93%)p13.42( 92.95%)d 0.02( 0.12%) 0.0000 -0.2630 -0.0104 0.0000 0.0000 -0.8157 0.0024 0.5138 0.0016 0.0000 0.0000 0.0303 0.0173 -0.0052 ( 62.85%) -0.7928* I 2 s( 4.12%)p23.25( 95.88%) -0.2025 -0.0157 0.0000 0.0000 0.9471 -0.0537 -0.2418 0.0219 37. (0.06217) BD*( 1) N 1 - I 3 ( 37.15%) 0.6095* N 1 s( 6.93%)p13.42( 92.95%)d 0.02( 0.12%) 0.0000 -0.2630 -0.0104 -0.7065 0.0020 0.4079 -0.0012 0.5138 0.0016 0.0150 0.0263 -0.0152 -0.0087 -0.0052 ( 62.85%) -0.7928* I 3 s( 4.12%)p23.25( 95.88%) -0.2025 -0.0157 0.8202 -0.0465 -0.4735 0.0268 -0.2418 0.0219 38. (0.06217) BD*( 1) N 1 - I 4 ( 37.15%) 0.6095* N 1 s( 6.93%)p13.42( 92.95%)d 0.02( 0.12%) 0.0000 0.2630 0.0104 -0.7065 0.0020 -0.4079 0.0012 -0.5138 -0.0016 0.0150 0.0263 0.0152 0.0087 0.0052 ( 62.85%) -0.7928* I 4 s( 4.12%)p23.25( 95.88%) 0.2025 0.0157 0.8202 -0.0465 0.4735 -0.0268 0.2418 -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 3 108.0 330.0 122.4 330.0 14.4 76.2 150.0 4.2 3. BD ( 1) N 1 - I 4 108.0 210.0 122.4 210.0 14.4 76.2 30.0 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 60.0 -- -- -- -- 11. LP ( 3) I 3 -- -- 18.9 330.0 -- -- -- -- 13. LP ( 2) I 4 -- -- 90.0 120.0 -- -- -- -- 14. LP ( 3) I 4 -- -- 18.9 210.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 7. LP ( 2) I 2 / 37. BD*( 1) N 1 - I 3 1.11 0.20 0.013 7. LP ( 2) I 2 / 38. BD*( 1) N 1 - I 4 1.11 0.20 0.013 8. LP ( 3) I 2 / 37. BD*( 1) N 1 - I 3 2.34 0.24 0.021 8. LP ( 3) I 2 / 38. BD*( 1) N 1 - I 4 2.34 0.24 0.021 10. LP ( 2) I 3 / 36. BD*( 1) N 1 - I 2 1.11 0.20 0.013 10. LP ( 2) I 3 / 38. BD*( 1) N 1 - I 4 1.11 0.20 0.013 11. LP ( 3) I 3 / 36. BD*( 1) N 1 - I 2 2.34 0.24 0.021 11. LP ( 3) I 3 / 38. BD*( 1) N 1 - I 4 2.34 0.24 0.021 13. LP ( 2) I 4 / 36. BD*( 1) N 1 - I 2 1.11 0.20 0.013 13. LP ( 2) I 4 / 37. BD*( 1) N 1 - I 3 1.11 0.20 0.013 14. LP ( 3) I 4 / 36. BD*( 1) N 1 - I 2 2.34 0.24 0.021 14. LP ( 3) I 4 / 37. BD*( 1) N 1 - I 3 2.34 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 1.99848 -0.49996 2. BD ( 1) N 1 - I 3 1.99848 -0.49996 3. BD ( 1) N 1 - I 4 1.99848 -0.49996 4. CR ( 1) N 1 1.99995 -14.38204 5. LP ( 1) N 1 1.99888 -0.67783 6. LP ( 1) I 2 1.99963 -0.61194 7. LP ( 2) I 2 1.98242 -0.29155 37(v),38(v) 8. LP ( 3) I 2 1.95453 -0.33449 37(v),38(v) 9. LP ( 1) I 3 1.99963 -0.61194 10. LP ( 2) I 3 1.98242 -0.29155 36(v),38(v) 11. LP ( 3) I 3 1.95453 -0.33449 36(v),38(v) 12. LP ( 1) I 4 1.99963 -0.61194 13. LP ( 2) I 4 1.98242 -0.29155 36(v),37(v) 14. LP ( 3) I 4 1.95453 -0.33449 36(v),37(v) 15. RY*( 1) N 1 0.00136 1.09022 16. RY*( 2) N 1 0.00104 0.98344 17. RY*( 3) N 1 0.00104 0.98344 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 0.68887 21. RY*( 7) N 1 0.00022 1.64364 22. RY*( 8) N 1 0.00022 1.64364 23. RY*( 9) N 1 0.00000 1.57346 24. RY*( 1) I 2 0.00070 1.51979 25. RY*( 2) I 2 0.00053 0.41291 26. RY*( 3) I 2 0.00027 1.99405 27. RY*( 4) I 2 0.00001 6.76083 28. RY*( 1) I 3 0.00070 1.51979 29. RY*( 2) I 3 0.00053 0.41291 30. RY*( 3) I 3 0.00027 1.99405 31. RY*( 4) I 3 0.00001 6.76083 32. RY*( 1) I 4 0.00070 1.51979 33. RY*( 2) I 4 0.00053 0.41291 34. RY*( 3) I 4 0.00027 1.99405 35. RY*( 4) I 4 0.00001 6.76083 36. BD*( 1) N 1 - I 2 0.06217 -0.09511 37. BD*( 1) N 1 - I 3 0.06217 -0.09511 38. BD*( 1) N 1 - I 4 0.06217 -0.09511 ------------------------------- Total Lewis 165.80402 ( 99.8819%) Valence non-Lewis 0.18652 ( 0.1124%) Rydberg non-Lewis 0.00946 ( 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 --- -1.7762 -1.7378 -0.7557 -0.0031 0.0322 0.0731 Low frequencies --- 101.3565 101.3572 148.4310 Diagonal vibrational polarizability: 12.4136511 12.4103607 1.3060338 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 -- 101.3565 101.3572 148.4310 Red. masses -- 115.8469 115.8470 104.7061 Frc consts -- 0.7012 0.7012 1.3592 IR Inten -- 1.0198 1.0200 0.8835 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 -- 361.0246 469.6214 469.6298 Red. masses -- 14.8173 14.7164 14.7164 Frc consts -- 1.1379 1.9123 1.9123 IR Inten -- 1.0987 79.8364 79.8154 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 -- 2952.035152952.035155860.18650 X -0.49727 0.86760 0.00000 Y 0.86760 0.49727 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): 0.61135 0.61135 0.30797 Zero-point vibrational energy 9877.7 (Joules/Mol) 2.36082 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.83 145.83 213.56 519.43 675.68 (Kelvin) 675.69 Zero-point correction= 0.003762 (Hartree/Particle) Thermal correction to Energy= 0.009549 Thermal correction to Enthalpy= 0.010493 Thermal correction to Gibbs Free Energy= -0.030402 Sum of electronic and zero-point Energies= -88.804907 Sum of electronic and thermal Energies= -88.799120 Sum of electronic and thermal Enthalpies= -88.798175 Sum of electronic and thermal Free Energies= -88.839071 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.992 15.950 86.072 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.811 Rotational 0.889 2.981 30.118 Vibrational 4.215 9.988 12.143 Vibration 1 0.604 1.948 3.428 Vibration 2 0.604 1.948 3.428 Vibration 3 0.618 1.904 2.692 Vibration 4 0.735 1.553 1.118 Vibration 5 0.827 1.317 0.739 Vibration 6 0.827 1.317 0.739 Q Log10(Q) Ln(Q) Total Bot 0.963938D+14 13.984049 32.199463 Total V=0 0.518255D+16 15.714543 36.184073 Vib (Bot) 0.366762D+00 -0.435616 -1.003043 Vib (Bot) 1 0.202428D+01 0.306270 0.705212 Vib (Bot) 2 0.202426D+01 0.306267 0.705205 Vib (Bot) 3 0.136670D+01 0.135673 0.312398 Vib (Bot) 4 0.507349D+00 -0.294693 -0.678556 Vib (Bot) 5 0.359285D+00 -0.444561 -1.023639 Vib (Bot) 6 0.359276D+00 -0.444572 -1.023664 Vib (V=0) 0.197187D+02 1.294878 2.981567 Vib (V=0) 1 0.258511D+01 0.412479 0.949769 Vib (V=0) 2 0.258510D+01 0.412477 0.949764 Vib (V=0) 3 0.195529D+01 0.291211 0.670538 Vib (V=0) 4 0.121232D+01 0.083618 0.192538 Vib (V=0) 5 0.111570D+01 0.047547 0.109482 Vib (V=0) 6 0.111569D+01 0.047545 0.109477 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308222D+09 8.488863 19.546329 Rotational 0.852712D+06 5.930802 13.656177 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000128505 2 53 0.000000000 0.000074900 -0.000042835 3 53 0.000064865 -0.000037450 -0.000042835 4 53 -0.000064865 -0.000037450 -0.000042835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128505 RMS 0.000056898 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 0.11057 Y1 0.00000 0.11057 Z1 0.00000 0.00000 0.06511 X2 -0.01592 0.00000 0.00000 0.01893 Y2 0.00000 -0.05780 0.01595 0.00000 0.08685 Z2 0.00000 0.02397 -0.02170 0.00000 -0.01784 X3 -0.04733 0.01813 0.01381 -0.00151 0.01075 Y3 0.01813 -0.02639 -0.00798 0.01180 -0.01452 Z3 0.02076 -0.01199 -0.02170 -0.00300 0.00094 X4 -0.04733 -0.01813 -0.01381 -0.00151 -0.01075 Y4 -0.01813 -0.02639 -0.00798 -0.01180 -0.01452 Z4 -0.02076 -0.01199 -0.02170 0.00300 0.00094 Z2 X3 Y3 Z3 X4 Z2 0.01242 X3 -0.00068 0.06987 Y3 -0.00307 -0.02941 0.03591 Z3 0.00464 -0.01545 0.00892 0.01242 X4 0.00068 -0.02103 -0.00053 -0.00231 0.06987 Y4 -0.00307 0.00053 0.00500 0.00213 0.02941 Z4 0.00464 0.00231 0.00213 0.00464 0.01545 Y4 Z4 Y4 0.03591 Z4 0.00892 0.01242 ITU= 0 Eigenvalues --- 0.04506 0.04506 0.06744 0.13936 0.17198 Eigenvalues --- 0.17198 Angle between quadratic step and forces= 15.63 degrees. ClnCor: largest displacement from symmetrization is 1.96D-08 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.93D-16 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 1.22084 0.00013 0.00000 0.00126 0.00126 1.22210 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.92341 0.00007 0.00000 0.00040 0.00040 3.92381 Z2 -0.05375 -0.00004 0.00000 -0.00042 -0.00042 -0.05417 X3 3.39777 0.00006 0.00000 0.00035 0.00035 3.39812 Y3 -1.96170 -0.00004 0.00000 -0.00020 -0.00020 -1.96190 Z3 -0.05375 -0.00004 0.00000 -0.00042 -0.00042 -0.05417 X4 -3.39777 -0.00006 0.00000 -0.00035 -0.00035 -3.39812 Y4 -1.96170 -0.00004 0.00000 -0.00020 -0.00020 -1.96190 Z4 -0.05375 -0.00004 0.00000 -0.00042 -0.00042 -0.05417 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.001259 0.001800 YES RMS Displacement 0.000465 0.001200 YES Predicted change in Energy=-1.529266D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-027|Freq|RB3LYP|Gen|I3N1|LJ4717|23-May- 2019|0||# freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput inte gral=grid=ultrafine pseudo=read||NI3_freq||0,1|N,0.,0.0000003193,0.646 04|I,-0.0000002584,2.076179,-0.028442|I,1.7980236095,-1.0380887973,-0. 028442|I,-1.7980233511,-1.0380892449,-0.028442||Version=EM64W-G09RevD. 01|State=1-A1|HF=-88.8086689|RMSD=3.317e-009|RMSF=5.690e-005|ZeroPoint =0.0037622|Thermal=0.0095493|Dipole=0.,0.,-0.5150566|DipoleDeriv=1.025 1217,0.,0.,0.,1.0249835,0.000028,0.,0.0000383,-0.1399478,0.0743405,0.0 000001,0.,0.0000001,-0.7575741,0.1570486,0.,0.3095424,0.0466612,-0.549 6633,0.360258,0.136024,0.3602724,-0.1336713,-0.0785313,0.2681087,-0.15 47807,0.0466523,-0.5496631,-0.3602581,-0.136024,-0.3602725,-0.1336715, -0.0785313,-0.2681087,-0.1547808,0.0466523|Polar=96.3344144,0.,96.3300 972,0.,0.0006841,13.1029901|PG=C03V [C3(N1),3SGV(I1)]|NImag=0||0.11056 729,0.,0.11057134,0.,-0.00000200,0.06511035,-0.01591921,0.,0.,0.018931 29,0.,-0.05779665,0.01595376,0.,0.08684631,0.,0.02397233,-0.02170444,0 .,-0.01783687,0.01242180,-0.04732567,0.01813317,0.01381481,-0.00150670 ,0.01074546,-0.00068346,0.06986756,0.01813273,-0.02638795,-0.00797637, 0.01180146,-0.01452417,-0.00306756,-0.02940806,0.03591004,0.02075906,- 0.01198566,-0.02170370,-0.00299831,0.00094188,0.00464132,-0.01544718,0 .00891843,0.01242180,-0.04732566,-0.01813317,-0.01381481,-0.00150670,- 0.01074546,0.00068346,-0.02103291,-0.00052800,-0.00231485,0.06986755,- 0.01813274,-0.02638796,-0.00797638,-0.01180146,-0.01452418,-0.00306756 ,0.00052800,0.00500204,0.00212567,0.02940807,0.03591005,-0.02075906,-0 .01198567,-0.02170370,0.00299831,0.00094188,0.00464132,0.00231485,0.00 212568,0.00464132,0.01544718,0.00891844,0.01242180||0.,0.,-0.00012850, 0.,-0.00007490,0.00004283,-0.00006487,0.00003745,0.00004283,0.00006487 ,0.00003745,0.00004283|||@ BREAD HAS TO MOLD IN ORDER TO GET PENICILLIN. -- JERRY BOATZ Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 15:12:22 2019.