Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10412. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\vg3217\Desktop\2ndyear_inorg_complab\NH3_631Gdp_OPT.ch Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/gen pop=(nbo,full) geom=connectivity integral=grid=ul trafine pseudo=read gfinput ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,75=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ---------------------------- NI3 GEN sym, optimisation pp ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.64625 I 1.79821 -1.0382 -0.02845 I 0. 2.0764 -0.02845 I -1.79821 -1.0382 -0.02845 Add virtual bond connecting atoms I3 and N1 Dist= 4.13D+00. Add virtual bond connecting atoms I2 and N1 Dist= 4.13D+00. Add virtual bond connecting atoms I4 and N1 Dist= 4.13D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1833 estimate D2E/DX2 ! ! R2 R(1,3) 2.1833 estimate D2E/DX2 ! ! R3 R(1,4) 2.1833 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.9007 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.9007 estimate D2E/DX2 ! ! A3 A(3,1,4) 110.9007 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -123.6834 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.646247 2 53 0 1.798213 -1.038199 -0.028451 3 53 0 0.000000 2.076398 -0.028451 4 53 0 -1.798213 -1.038199 -0.028451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183265 0.000000 3 I 2.183265 3.596426 0.000000 4 I 2.183265 3.596426 3.596426 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 0.646247 2 53 0 0.000000 2.076398 -0.028451 3 53 0 -1.798213 -1.038199 -0.028451 4 53 0 1.798213 -1.038199 -0.028451 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6112240 0.6112240 0.3079016 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 57.2592329095 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) = -88.8086689714 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -V/T= 2.3932 ********************************************************************** 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 -- -14.47071 -0.87772 -0.70077 -0.70077 -0.63503 Alpha occ. eigenvalues -- -0.42279 -0.42279 -0.37568 -0.30233 -0.30233 Alpha occ. eigenvalues -- -0.28099 -0.28099 -0.26770 -0.25760 Alpha virt. eigenvalues -- -0.16901 -0.09053 -0.09053 0.34121 0.34671 Alpha virt. eigenvalues -- 0.34671 0.36520 0.36520 0.36905 0.40343 Alpha virt. eigenvalues -- 0.40343 0.44569 0.69018 0.78051 0.78051 Alpha virt. eigenvalues -- 0.99462 1.62989 1.62989 1.67686 1.70559 Alpha virt. eigenvalues -- 1.70559 8.59251 10.07887 10.07887 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.47071 -0.87772 -0.70077 -0.70077 -0.63503 1 1 N 1S 0.99528 -0.18759 0.00000 0.00000 -0.11263 2 2S 0.02899 0.38282 0.00000 0.00000 0.24380 3 2PX 0.00000 0.00000 0.00000 -0.13198 0.00000 4 2PY 0.00000 0.00000 0.13198 0.00000 0.00000 5 2PZ -0.00177 -0.07457 0.00000 0.00000 0.00040 6 3S -0.01255 0.48001 0.00000 0.00000 0.36334 7 3PX 0.00000 0.00000 0.00000 -0.07843 0.00000 8 3PY 0.00000 0.00000 0.07843 0.00000 0.00000 9 3PZ 0.00176 -0.07206 0.00000 0.00000 -0.01438 10 4D 0 0.00015 -0.00965 0.00000 0.00000 -0.00323 11 4D+1 0.00000 0.00000 0.00000 0.01237 0.00000 12 4D-1 0.00000 0.00000 -0.01237 0.00000 0.00000 13 4D+2 0.00000 0.00000 -0.00963 0.00000 0.00000 14 4D-2 0.00000 0.00000 0.00000 0.00963 0.00000 15 2 I 1S 0.00010 0.09228 0.31434 0.00000 -0.21108 16 2S 0.00122 0.12304 0.49973 0.00000 -0.35877 17 3PX 0.00000 0.00000 0.00000 -0.01547 0.00000 18 3PY -0.00057 -0.06098 -0.03318 0.00000 -0.04825 19 3PZ 0.00010 0.01384 0.00977 0.00000 0.02228 20 4PX 0.00000 0.00000 0.00000 -0.00034 0.00000 21 4PY -0.00109 0.00312 -0.01104 0.00000 -0.00990 22 4PZ 0.00033 0.00126 -0.00423 0.00000 0.00881 23 3 I 1S 0.00010 0.09228 -0.15717 0.27223 -0.21108 24 2S 0.00122 0.12304 -0.24987 0.43278 -0.35877 25 3PX 0.00049 0.05281 -0.02106 0.02101 0.04178 26 3PY 0.00029 0.03049 0.00331 0.02106 0.02412 27 3PZ 0.00010 0.01384 -0.00488 0.00846 0.02228 28 4PX 0.00095 -0.00270 -0.00492 0.00819 0.00857 29 4PY 0.00055 -0.00156 -0.00251 0.00492 0.00495 30 4PZ 0.00033 0.00126 0.00212 -0.00367 0.00881 31 4 I 1S 0.00010 0.09228 -0.15717 -0.27223 -0.21108 32 2S 0.00122 0.12304 -0.24987 -0.43278 -0.35877 33 3PX -0.00049 -0.05281 0.02106 0.02101 -0.04178 34 3PY 0.00029 0.03049 0.00331 -0.02106 0.02412 35 3PZ 0.00010 0.01384 -0.00488 -0.00846 0.02228 36 4PX -0.00095 0.00270 0.00492 0.00819 -0.00857 37 4PY 0.00055 -0.00156 -0.00251 -0.00492 0.00495 38 4PZ 0.00033 0.00126 0.00212 0.00367 0.00881 6 7 8 9 10 (E)--O (E)--O (A1)--O (E)--O (E)--O Eigenvalues -- -0.42279 -0.42279 -0.37568 -0.30233 -0.30233 1 1 N 1S 0.00000 0.00000 -0.04091 0.00000 0.00000 2 2S 0.00000 0.00000 0.10873 0.00000 0.00000 3 2PX 0.41170 0.00000 0.00000 0.00000 -0.09217 4 2PY 0.00000 0.41170 0.00000 -0.09217 0.00000 5 2PZ 0.00000 0.00000 0.40695 0.00000 0.00000 6 3S 0.00000 0.00000 0.12508 0.00000 0.00000 7 3PX 0.32407 0.00000 0.00000 0.00000 -0.06057 8 3PY 0.00000 0.32407 0.00000 -0.06057 0.00000 9 3PZ 0.00000 0.00000 0.32571 0.00000 0.00000 10 4D 0 0.00000 0.00000 -0.02354 0.00000 0.00000 11 4D+1 -0.02420 0.00000 0.00000 0.00000 -0.00185 12 4D-1 0.00000 -0.02420 0.00000 -0.00185 0.00000 13 4D+2 0.00000 -0.00785 0.00000 0.01669 0.00000 14 4D-2 -0.00785 0.00000 0.00000 0.00000 0.01669 15 2 I 1S 0.00000 -0.09262 0.01947 -0.00583 0.00000 16 2S 0.00000 -0.19973 0.04729 -0.00782 0.00000 17 3PX 0.11484 0.00000 0.00000 0.00000 0.38438 18 3PY 0.00000 -0.27976 0.13728 0.03786 0.00000 19 3PZ 0.00000 0.11323 0.15733 -0.25121 0.00000 20 4PX 0.07179 0.00000 0.00000 0.00000 0.34138 21 4PY 0.00000 -0.14644 0.09859 0.01077 0.00000 22 4PZ 0.00000 0.05002 0.13023 -0.20824 0.00000 23 3 I 1S 0.08021 0.04631 0.01947 0.00291 0.00505 24 2S 0.17297 0.09987 0.04729 0.00391 0.00677 25 3PX -0.18111 -0.17087 -0.11889 -0.15005 0.12449 26 3PY -0.17087 0.01619 -0.06864 0.29775 -0.15005 27 3PZ -0.09806 -0.05661 0.15733 0.12560 0.21755 28 4PX -0.09189 -0.09450 -0.08538 -0.14316 0.09343 29 4PY -0.09450 0.01723 -0.04930 0.25873 -0.14316 30 4PZ -0.04332 -0.02501 0.13023 0.10412 0.18034 31 4 I 1S -0.08021 0.04631 0.01947 0.00291 -0.00505 32 2S -0.17297 0.09987 0.04729 0.00391 -0.00677 33 3PX -0.18111 0.17087 0.11889 0.15005 0.12449 34 3PY 0.17087 0.01619 -0.06864 0.29775 0.15005 35 3PZ 0.09806 -0.05661 0.15733 0.12560 -0.21755 36 4PX -0.09189 0.09450 0.08538 0.14316 0.09343 37 4PY 0.09450 0.01723 -0.04930 0.25873 0.14316 38 4PZ 0.04332 -0.02501 0.13023 0.10412 -0.18034 11 12 13 14 15 (E)--O (E)--O (A2)--O (A1)--O (A1)--V Eigenvalues -- -0.28099 -0.28099 -0.26770 -0.25760 -0.16901 1 1 N 1S 0.00000 0.00000 0.00000 -0.06028 -0.07346 2 2S 0.00000 0.00000 0.00000 0.14213 0.13935 3 2PX 0.05493 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.05493 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.30839 -0.38248 6 3S 0.00000 0.00000 0.00000 0.28449 0.52684 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 0.25618 -0.36499 10 4D 0 0.00000 0.00000 0.00000 -0.00440 0.01577 11 4D+1 -0.01204 0.00000 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.01204 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 -0.03136 16 2S 0.00000 -0.01639 0.00000 -0.00881 -0.07407 17 3PX -0.21455 0.00000 0.35318 0.00000 0.00000 18 3PY 0.00000 0.22791 0.00000 0.08955 0.27064 19 3PZ 0.00000 0.36805 0.00000 -0.28917 0.00038 20 4PX -0.19762 0.00000 0.31373 0.00000 0.00000 21 4PY 0.00000 0.19557 0.00000 0.06589 0.32858 22 4PZ 0.00000 0.32813 0.00000 -0.25924 -0.02079 23 3 I 1S -0.00645 0.00372 0.00000 -0.00871 -0.03136 24 2S -0.01419 0.00819 0.00000 -0.00881 -0.07407 25 3PX -0.22457 0.00578 -0.17659 -0.07755 -0.23438 26 3PY -0.00578 0.21789 0.30586 -0.04478 -0.13532 27 3PZ 0.31874 -0.18402 0.00000 -0.28917 0.00038 28 4PX -0.19608 -0.00089 -0.15687 -0.05706 -0.28456 29 4PY 0.00089 0.19711 0.27170 -0.03295 -0.16429 30 4PZ 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-0.00890 34 3PY -0.00948 0.00328 0.01253 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 -0.00964 37 4PY -0.00520 0.00302 0.01105 0.00321 -0.01444 38 4PZ 0.00551 -0.00318 0.00164 -0.00283 0.01329 16 17 18 19 20 16 2S 0.87224 17 3PX 0.00000 0.66389 18 3PY 0.10155 0.00000 0.33131 19 3PZ -0.03621 0.00000 0.07230 0.64108 20 4PX 0.00000 0.58535 0.00000 0.00000 0.51835 21 4PY 0.05692 0.00000 0.21208 0.09773 0.00000 22 4PZ -0.02083 0.00000 0.09442 0.54874 0.00000 23 3 I 1S 0.00040 0.01665 -0.00066 0.01301 0.01733 24 2S 0.00238 0.03764 -0.00425 0.02919 0.03478 25 3PX 0.02250 0.02508 0.03127 0.05131 0.03694 26 3PY -0.03047 0.06329 0.07967 0.02074 0.06721 27 3PZ 0.02919 0.00769 -0.05480 0.00664 0.00848 28 4PX 0.02121 0.02380 0.00779 0.05622 0.02966 29 4PY -0.02791 0.05963 0.08024 0.02267 0.05882 30 4PZ 0.02673 0.00687 -0.06473 0.01263 0.00460 31 4 I 1S 0.00040 -0.01665 -0.00066 0.01301 -0.01733 32 2S 0.00238 -0.03764 -0.00425 0.02919 -0.03478 33 3PX -0.02250 0.02508 -0.03127 -0.05131 0.03694 34 3PY -0.03047 -0.06329 0.07967 0.02074 -0.06721 35 3PZ 0.02919 -0.00769 -0.05480 0.00664 -0.00848 36 4PX -0.02121 0.02380 -0.00779 -0.05622 0.02966 37 4PY -0.02791 -0.05963 0.08024 0.02267 -0.05882 38 4PZ 0.02673 -0.00687 -0.06473 0.01263 -0.00460 21 22 23 24 25 21 4PY 0.14821 22 4PZ 0.10066 0.47560 23 3 I 1S -0.00113 0.01329 0.32201 24 2S -0.00441 0.02673 0.52767 0.87224 25 3PX 0.01538 0.05949 -0.03467 -0.08794 0.41445 26 3PY 0.06710 0.02642 -0.02002 -0.05078 -0.14401 27 3PZ -0.06003 0.01263 -0.01308 -0.03621 -0.06262 28 4PX -0.00019 0.05712 -0.02130 -0.04930 0.30539 29 4PY 0.06351 0.02767 -0.01230 -0.02846 -0.16163 30 4PZ -0.06330 0.01493 -0.00829 -0.02083 -0.08177 31 4 I 1S -0.00113 0.01329 -0.00043 0.00040 -0.00775 32 2S -0.00441 0.02673 0.00040 0.00238 -0.01514 33 3PX -0.01538 -0.05949 0.00775 0.01514 0.10697 34 3PY 0.06710 0.02642 0.01475 0.03472 0.01601 35 3PZ -0.06003 0.01263 0.01301 0.02919 0.04362 36 4PX 0.00019 -0.05712 0.00769 0.01357 0.09532 37 4PY 0.06351 0.02767 0.01557 0.03232 0.03350 38 4PZ -0.06330 0.01493 0.01329 0.02673 0.05262 26 27 28 29 30 26 3PY 0.58075 27 3PZ -0.03615 0.64108 28 4PX -0.16163 -0.08464 0.24074 29 4PY 0.49203 -0.04886 -0.16028 0.42582 30 4PZ -0.04721 0.54874 -0.08717 -0.05033 0.47560 31 4 I 1S 0.01475 0.01301 -0.00769 0.01557 0.01329 32 2S 0.03472 0.02919 -0.01357 0.03232 0.02673 33 3PX -0.01601 -0.04362 0.09532 -0.03350 -0.05262 34 3PY -0.00221 0.03406 0.01833 0.00872 0.03831 35 3PZ 0.03406 0.00664 0.04774 0.03735 0.01263 36 4PX -0.01833 -0.04774 0.08044 -0.02950 -0.05252 37 4PY 0.00872 0.03735 0.02950 0.01274 0.03564 38 4PZ 0.03831 0.01263 0.05252 0.03564 0.01493 31 32 33 34 35 31 4 I 1S 0.32201 32 2S 0.52767 0.87224 33 3PX 0.03467 0.08794 0.41445 34 3PY -0.02002 -0.05078 0.14401 0.58075 35 3PZ -0.01308 -0.03621 0.06262 -0.03615 0.64108 36 4PX 0.02130 0.04930 0.30539 0.16163 0.08464 37 4PY -0.01230 -0.02846 0.16163 0.49203 -0.04886 38 4PZ -0.00829 -0.02083 0.08177 -0.04721 0.54874 36 37 38 36 4PX 0.24074 37 4PY 0.16028 0.42582 38 4PZ 0.08717 -0.05033 0.47560 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.08752 2 2S -0.03708 0.47772 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 0.53255 6 3S -0.05697 0.50565 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.15709 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.15709 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.22529 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 0.00029 0.00004 16 2S 0.00046 -0.00670 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 0.02406 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 -0.00967 0.00000 0.01584 0.00646 22 4PZ 0.00027 -0.00334 0.00000 0.00228 -0.00216 23 3 I 1S 0.00001 -0.00064 0.00022 0.00007 0.00004 24 2S 0.00046 -0.00670 -0.00156 -0.00052 -0.00033 25 3PX -0.00005 0.00079 0.01272 0.00534 0.00444 26 3PY -0.00002 0.00026 0.00534 0.00072 0.00148 27 3PZ 0.00002 -0.00061 0.00256 0.00085 -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 -0.00670 -0.00156 -0.00052 -0.00033 33 3PX -0.00005 0.00079 0.01272 0.00534 0.00444 34 3PY -0.00002 0.00026 0.00534 0.00072 0.00148 35 3PZ 0.00002 -0.00061 0.00256 0.00085 -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 0.91832 7 3PX 0.00000 0.23208 8 3PY 0.00000 0.00000 0.23208 9 3PZ 0.00000 0.00000 0.00000 0.35424 10 4D 0 0.00000 0.00000 0.00000 0.00000 0.00135 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 -0.00785 0.00000 -0.00244 -0.00008 0.00003 16 2S -0.03234 0.00000 -0.01629 -0.00204 0.00004 17 3PX 0.00000 0.00180 0.00000 0.00000 0.00000 18 3PY 0.00175 0.00000 0.06897 0.02126 -0.00020 19 3PZ -0.00654 0.00000 0.01167 -0.00333 0.00017 20 4PX 0.00000 -0.00220 0.00000 0.00000 0.00000 21 4PY -0.02722 0.00000 0.03380 0.01789 -0.00002 22 4PZ -0.01637 0.00000 0.00626 -0.00970 0.00013 23 3 I 1S -0.00785 -0.00183 -0.00061 -0.00008 0.00003 24 2S -0.03234 -0.01222 -0.00407 -0.00204 0.00004 25 3PX 0.00131 0.03342 0.01875 0.01595 -0.00015 26 3PY 0.00044 0.01875 -0.00016 0.00532 -0.00005 27 3PZ -0.00654 0.00875 0.00292 -0.00333 0.00017 28 4PX -0.02041 0.01392 0.01088 0.01342 -0.00002 29 4PY -0.00680 0.01088 -0.00408 0.00447 -0.00001 30 4PZ -0.01637 0.00470 0.00157 -0.00970 0.00013 31 4 I 1S -0.00785 -0.00183 -0.00061 -0.00008 0.00003 32 2S -0.03234 -0.01222 -0.00407 -0.00204 0.00004 33 3PX 0.00131 0.03342 0.01875 0.01595 -0.00015 34 3PY 0.00044 0.01875 -0.00016 0.00532 -0.00005 35 3PZ -0.00654 0.00875 0.00292 -0.00333 0.00017 36 4PX -0.02041 0.01392 0.01088 0.01342 -0.00002 37 4PY -0.00680 0.01088 -0.00408 0.00447 -0.00001 38 4PZ -0.01637 0.00470 0.00157 -0.00970 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 0.42730 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 0.00061 -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 -0.00091 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 0.00061 -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 -0.00091 38 4PZ 0.00018 0.00006 0.00002 0.00006 0.00000 16 17 18 19 20 16 2S 0.87224 17 3PX 0.00000 0.66389 18 3PY 0.00000 0.00000 0.33131 19 3PZ 0.00000 0.00000 0.00000 0.64108 20 4PX 0.00000 0.42413 0.00000 0.00000 0.51835 21 4PY 0.00000 0.00000 0.15367 0.00000 0.00000 22 4PZ 0.00000 0.00000 0.00000 0.39761 0.00000 23 3 I 1S 0.00000 -0.00002 0.00000 0.00000 -0.00063 24 2S 0.00011 -0.00052 0.00010 0.00000 -0.00280 25 3PX 0.00031 -0.00005 -0.00016 0.00000 -0.00058 26 3PY -0.00073 -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 -0.00692 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 -0.00058 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 -0.00692 0.00000 -0.01089 38 4PZ 0.00000 0.00000 0.00000 0.00024 0.00000 21 22 23 24 25 21 4PY 0.14821 22 4PZ 0.00000 0.47560 23 3 I 1S 0.00007 0.00000 0.32201 24 2S 0.00061 0.00000 0.42730 0.87224 25 3PX -0.00094 0.00000 0.00000 0.00000 0.41445 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 0.22128 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 0.00024 0.00000 0.00000 0.00000 36 4PX 0.00004 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 0.58075 27 3PZ 0.00000 0.64108 28 4PX 0.00000 0.00000 0.24074 29 4PY 0.35652 0.00000 0.00000 0.42582 30 4PZ 0.00000 0.39761 0.00000 0.00000 0.47560 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 0.00024 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 0.00024 0.00000 0.00000 0.00131 31 32 33 34 35 31 4 I 1S 0.32201 32 2S 0.42730 0.87224 33 3PX 0.00000 0.00000 0.41445 34 3PY 0.00000 0.00000 0.00000 0.58075 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.64108 36 4PX 0.00000 0.00000 0.22128 0.00000 0.00000 37 4PY 0.00000 0.00000 0.00000 0.35652 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.39761 36 37 38 36 4PX 0.24074 37 4PY 0.00000 0.42582 38 4PZ 0.00000 0.00000 0.47560 Gross orbital populations: 1 1 1 N 1S 1.99786 2 2S 0.88659 3 2PX 0.61757 4 2PY 0.61757 5 2PZ 0.78702 6 3S 1.10124 7 3PX 0.54151 8 3PY 0.54151 9 3PZ 0.65152 10 4D 0 0.00176 11 4D+1 0.00514 12 4D-1 0.00514 13 4D+2 0.00541 14 4D-2 0.00541 15 2 I 1S 0.73786 16 2S 1.23564 17 3PX 1.08054 18 3PY 0.59373 19 3PZ 1.04403 20 4PX 0.90041 21 4PY 0.29870 22 4PZ 0.85401 23 3 I 1S 0.73786 24 2S 1.23564 25 3PX 0.71543 26 3PY 0.95884 27 3PZ 1.04403 28 4PX 0.44912 29 4PY 0.74998 30 4PZ 0.85401 31 4 I 1S 0.73786 32 2S 1.23564 33 3PX 0.71543 34 3PY 0.95884 35 3PZ 1.04403 36 4PX 0.44912 37 4PY 0.74998 38 4PZ 0.85401 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.537205 0.076016 0.076016 0.076016 2 I 0.076016 6.778099 -0.054600 -0.054600 3 I 0.076016 -0.054600 6.778099 -0.054600 4 I 0.076016 -0.054600 -0.054600 6.778099 Mulliken charges: 1 1 N -0.765254 2 I 0.255085 3 I 0.255085 4 I 0.255085 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.765254 2 I 0.255085 3 I 0.255085 4 I 0.255085 Electronic spatial extent (au): = 476.2607 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3088 Tot= 1.3088 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5713 YY= -61.5713 ZZ= -68.4387 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2891 YY= 2.2891 ZZ= -4.5782 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 17.0291 ZZZ= -7.7553 XYY= 0.0000 XXY= -17.0291 XXZ= -7.7078 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7078 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -804.6536 YYYY= -804.6536 ZZZZ= -131.5484 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -9.9788 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -268.2179 XXZZ= -171.5304 YYZZ= -171.5304 XXYZ= 9.9788 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.725923290954D+01 E-N=-3.074456431090D+02 KE= 6.374437666734D+01 Symmetry A' KE= 5.774207533547D+01 Symmetry A" KE= 6.002301331875D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.470712 22.065434 2 (A1)--O -0.877724 1.502294 3 (E)--O -0.700774 0.419982 4 (E)--O -0.700774 0.419982 5 (A1)--O -0.635027 0.892956 6 (E)--O -0.422791 0.988375 7 (E)--O -0.422791 0.988375 8 (A1)--O -0.375682 0.985859 9 (E)--O -0.302327 0.505246 10 (E)--O -0.302327 0.505246 11 (E)--O -0.280987 0.532624 12 (E)--O -0.280987 0.532624 13 (A2)--O -0.267701 0.554924 14 (A1)--O -0.257605 0.978268 15 (A1)--V -0.169010 1.205666 16 (E)--V -0.090529 1.376648 17 (E)--V -0.090529 1.376648 18 (A1)--V 0.341214 0.849494 19 (E)--V 0.346708 0.936386 20 (E)--V 0.346708 0.936386 21 (E)--V 0.365199 0.855224 22 (E)--V 0.365199 0.855224 23 (A1)--V 0.369045 0.971361 24 (E)--V 0.403433 0.867130 25 (E)--V 0.403433 0.867130 26 (A2)--V 0.445693 0.886897 27 (A1)--V 0.690180 2.727844 28 (E)--V 0.780514 2.861462 29 (E)--V 0.780514 2.861462 30 (A1)--V 0.994624 3.097746 31 (E)--V 1.629888 2.816472 32 (E)--V 1.629888 2.816472 33 (A1)--V 1.676855 2.863171 34 (E)--V 1.705593 2.961701 35 (E)--V 1.705593 2.961701 36 (A1)--V 8.592508 2.420651 37 (E)--V 10.078871 2.657031 38 (E)--V 10.078871 2.657031 Total kinetic energy from orbitals= 6.374437666734D+01 ******************************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 GEN sym, optimisation pp Storage needed: 4538 in NPA, 5920 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99995 -14.38220 2 N 1 S Val( 2S) 1.86190 -0.81100 3 N 1 S Ryd( 3S) 0.00133 1.02271 4 N 1 px Val( 2p) 1.24620 -0.31498 5 N 1 px Ryd( 3p) 0.00087 0.80491 6 N 1 py Val( 2p) 1.24620 -0.31498 7 N 1 py Ryd( 3p) 0.00087 0.80491 8 N 1 pz Val( 2p) 1.47592 -0.30500 9 N 1 pz Ryd( 3p) 0.00064 0.67038 10 N 1 dxy Ryd( 3d) 0.00102 1.65404 11 N 1 dxz Ryd( 3d) 0.00188 1.65359 12 N 1 dyz Ryd( 3d) 0.00188 1.65359 13 N 1 dx2y2 Ryd( 3d) 0.00102 1.65404 14 N 1 dz2 Ryd( 3d) 0.00135 1.65948 15 I 2 S Val( 5S) 1.94400 -0.66380 16 I 2 S Ryd( 6S) 0.00026 9.44848 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) 0.89674 -0.24863 20 I 2 py Ryd( 6p) 0.00262 0.45026 21 I 2 pz Val( 5p) 1.89226 -0.28442 22 I 2 pz Ryd( 6p) 0.00083 0.38767 23 I 3 S Val( 5S) 1.94400 -0.66380 24 I 3 S Ryd( 6S) 0.00026 9.44848 25 I 3 px Val( 5p) 1.16809 -0.25933 26 I 3 px Ryd( 6p) 0.00216 0.44090 27 I 3 py Val( 5p) 1.71080 -0.28074 28 I 3 py Ryd( 6p) 0.00126 0.42217 29 I 3 pz Val( 5p) 1.89226 -0.28442 30 I 3 pz Ryd( 6p) 0.00083 0.38767 31 I 4 S Val( 5S) 1.94400 -0.66380 32 I 4 S Ryd( 6S) 0.00026 9.44848 33 I 4 px Val( 5p) 1.16809 -0.25933 34 I 4 px Ryd( 6p) 0.00216 0.44090 35 I 4 py Val( 5p) 1.71080 -0.28074 36 I 4 py Ryd( 6p) 0.00126 0.42217 37 I 4 pz Val( 5p) 1.89226 -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 -0.84103 1.99995 5.83023 0.01085 7.84103 I 2 0.28034 46.00000 6.71515 0.00451 52.71966 I 3 0.28034 46.00000 6.71515 0.00451 52.71966 I 4 0.28034 46.00000 6.71515 0.00451 52.71966 ======================================================================= * Total * 0.00000 139.99995 25.97567 0.02438 166.00000 Natural Population -------------------------------------------------------- Effective Core 138.00000 Core 1.99995 ( 99.9976% of 2) Valence 25.97567 ( 99.9064% of 26) Natural Minimal Basis 165.97562 ( 99.9853% of 166) Natural Rydberg Basis 0.02438 ( 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) 1.90 165.80398 0.19602 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 25.80403 ( 99.246% of 26) ================== ============================ Total Lewis 165.80398 ( 99.882% of 166) ----------------------------------------------------- Valence non-Lewis 0.18657 ( 0.112% of 166) Rydberg non-Lewis 0.00945 ( 0.006% of 166) ================== ============================ Total non-Lewis 0.19602 ( 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( 6.92%)p13.44( 92.96%)d 0.02( 0.12%) 0.0000 0.2628 0.0104 0.0000 0.0000 0.8157 -0.0023 -0.5139 -0.0016 0.0000 0.0000 -0.0303 -0.0173 0.0052 ( 37.15%) 0.6095* I 2 s( 4.12%)p23.27( 95.88%) 0.2024 0.0156 0.0000 0.0000 -0.9471 0.0536 0.2418 -0.0219 2. (1.99848) BD ( 1) N 1 - I 3 ( 62.85%) 0.7928* N 1 s( 6.92%)p13.44( 92.96%)d 0.02( 0.12%) 0.0000 -0.2628 -0.0104 0.7065 -0.0020 0.4079 -0.0012 0.5139 0.0016 -0.0150 -0.0263 -0.0152 -0.0087 -0.0052 ( 37.15%) 0.6095* I 3 s( 4.12%)p23.27( 95.88%) -0.2024 -0.0156 -0.8202 0.0464 -0.4735 0.0268 -0.2418 0.0219 3. (1.99848) BD ( 1) N 1 - I 4 ( 62.85%) 0.7928* N 1 s( 6.92%)p13.44( 92.96%)d 0.02( 0.12%) 0.0000 0.2628 0.0104 0.7065 -0.0020 -0.4079 0.0012 -0.5139 -0.0016 -0.0150 -0.0263 0.0152 0.0087 0.0052 ( 37.15%) 0.6095* I 4 s( 4.12%)p23.27( 95.88%) 0.2024 0.0156 -0.8202 0.0464 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( 79.25%)p 0.26( 20.70%)d 0.00( 0.05%) 0.0000 0.8902 -0.0047 0.0000 0.0000 0.0000 0.0000 0.4549 0.0119 0.0000 0.0000 0.0000 0.0000 -0.0215 6. (1.99963) LP ( 1) I 2 s( 83.32%)p 0.20( 16.68%) 0.9128 -0.0014 0.0000 0.0000 0.0931 -0.0077 -0.3976 -0.0009 7. (1.98243) 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. (1.95451) LP ( 3) I 2 s( 12.58%)p 6.95( 87.42%) 0.3547 0.0005 0.0000 0.0000 0.3018 0.0044 0.8849 0.0089 9. (1.99963) LP ( 1) I 3 s( 83.32%)p 0.20( 16.68%) 0.9128 -0.0014 -0.0806 0.0066 -0.0466 0.0038 -0.3976 -0.0009 10. (1.98243) 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. (1.95451) LP ( 3) I 3 s( 12.58%)p 6.95( 87.42%) 0.3547 0.0005 -0.2613 -0.0038 -0.1509 -0.0022 0.8849 0.0089 12. (1.99963) LP ( 1) I 4 s( 83.32%)p 0.20( 16.68%) 0.9128 -0.0014 0.0806 -0.0066 -0.0466 0.0038 -0.3976 -0.0009 13. (1.98243) 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. (1.95451) LP ( 3) I 4 s( 12.58%)p 6.95( 87.42%) 0.3547 0.0005 0.2613 0.0038 -0.1509 -0.0022 0.8849 0.0089 15. (0.00136) RY*( 1) N 1 s( 76.56%)p 0.05( 3.79%)d 0.26( 19.65%) 0.0000 -0.0083 0.8749 0.0000 0.0000 0.0000 0.0000 0.0095 -0.1945 0.0000 0.0000 0.0000 0.0000 -0.4433 16. (0.00104) RY*( 2) N 1 s( 0.00%)p 1.00( 71.83%)d 0.39( 28.17%) 0.0000 0.0000 0.0000 -0.0093 0.8474 0.0000 0.0000 0.0000 0.0000 -0.5306 -0.0132 0.0000 0.0000 0.0000 17. (0.00104) RY*( 3) N 1 s( 0.00%)p 1.00( 71.83%)d 0.39( 28.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0093 0.8474 0.0000 0.0000 0.0000 0.0000 -0.0132 -0.5306 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 -0.0022 0.4504 0.0000 0.0000 0.0000 0.0000 0.7321 -0.5110 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 -0.0022 0.4504 0.0000 0.0000 0.0000 0.0000 -0.5110 0.7321 0.0000 20. (0.00031) RY*( 6) N 1 s( 3.01%)p31.93( 96.20%)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 -0.0885 21. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 8.07%)d11.39( 91.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0418 0.2810 0.0000 0.0000 0.0000 0.0000 0.8587 0.4266 0.0000 22. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 8.07%)d11.39( 91.93%) 0.0000 0.0000 0.0000 0.0418 0.2810 0.0000 0.0000 0.0000 0.0000 0.4266 0.8587 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 0.2851 0.0000 0.0000 0.0573 0.8734 -0.0177 -0.3903 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 -0.0015 0.2554 -0.0097 0.8739 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 0.2851 -0.0497 -0.7564 -0.0287 -0.4367 -0.0177 -0.3903 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 -0.2212 0.0007 -0.1277 -0.0097 0.8739 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 0.2851 0.0497 0.7564 -0.0287 -0.4367 -0.0177 -0.3903 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 0.2212 0.0007 -0.1277 -0.0097 0.8739 35. (0.00001) RY*( 4) I 4 s( 74.75%)p 0.34( 25.25%) 36. (0.06219) BD*( 1) N 1 - I 2 ( 37.15%) 0.6095* N 1 s( 6.92%)p13.44( 92.96%)d 0.02( 0.12%) 0.0000 -0.2628 -0.0104 0.0000 0.0000 -0.8157 0.0023 0.5139 0.0016 0.0000 0.0000 0.0303 0.0173 -0.0052 ( 62.85%) -0.7928* I 2 s( 4.12%)p23.27( 95.88%) -0.2024 -0.0156 0.0000 0.0000 0.9471 -0.0536 -0.2418 0.0219 37. (0.06219) BD*( 1) N 1 - I 3 ( 37.15%) 0.6095* N 1 s( 6.92%)p13.44( 92.96%)d 0.02( 0.12%) 0.0000 0.2628 0.0104 -0.7065 0.0020 -0.4079 0.0012 -0.5139 -0.0016 0.0150 0.0263 0.0152 0.0087 0.0052 ( 62.85%) -0.7928* I 3 s( 4.12%)p23.27( 95.88%) 0.2024 0.0156 0.8202 -0.0464 0.4735 -0.0268 0.2418 -0.0219 38. (0.06219) BD*( 1) N 1 - I 4 ( 37.15%) 0.6095* N 1 s( 6.92%)p13.44( 92.96%)d 0.02( 0.12%) 0.0000 -0.2628 -0.0104 -0.7065 0.0020 0.4079 -0.0012 0.5139 0.0016 0.0150 0.0263 -0.0152 -0.0087 -0.0052 ( 62.85%) -0.7928* I 4 s( 4.12%)p23.27( 95.88%) -0.2024 -0.0156 0.8202 -0.0464 -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 3 108.0 210.0 122.4 210.0 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 1.11 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 -0.49983 2. BD ( 1) N 1 - I 3 1.99848 -0.49983 3. BD ( 1) N 1 - I 4 1.99848 -0.49983 4. CR ( 1) N 1 1.99995 -14.38211 5. LP ( 1) N 1 1.99888 -0.67803 6. LP ( 1) I 2 1.99963 -0.61202 7. LP ( 2) I 2 1.98243 -0.29155 37(v),38(v) 8. LP ( 3) I 2 1.95451 -0.33443 37(v),38(v) 9. LP ( 1) I 3 1.99963 -0.61202 10. LP ( 2) I 3 1.98243 -0.29155 36(v),38(v) 11. LP ( 3) I 3 1.95451 -0.33443 36(v),38(v) 12. LP ( 1) I 4 1.99963 -0.61202 13. LP ( 2) I 4 1.98243 -0.29155 36(v),37(v) 14. LP ( 3) I 4 1.95451 -0.33443 36(v),37(v) 15. RY*( 1) N 1 0.00136 1.09022 16. RY*( 2) N 1 0.00104 0.98321 17. RY*( 3) N 1 0.00104 0.98321 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 0.68884 21. RY*( 7) N 1 0.00022 1.64377 22. RY*( 8) N 1 0.00022 1.64377 23. RY*( 9) N 1 0.00000 1.57342 24. RY*( 1) I 2 0.00070 1.52011 25. RY*( 2) I 2 0.00052 0.41291 26. RY*( 3) I 2 0.00026 1.99379 27. RY*( 4) I 2 0.00001 6.76067 28. RY*( 1) I 3 0.00070 1.52011 29. RY*( 2) I 3 0.00052 0.41291 30. RY*( 3) I 3 0.00026 1.99379 31. RY*( 4) I 3 0.00001 6.76067 32. RY*( 1) I 4 0.00070 1.52011 33. RY*( 2) I 4 0.00052 0.41291 34. RY*( 3) I 4 0.00026 1.99379 35. RY*( 4) I 4 0.00001 6.76067 36. BD*( 1) N 1 - I 2 0.06219 -0.09521 37. BD*( 1) N 1 - I 3 0.06219 -0.09521 38. BD*( 1) N 1 - I 4 0.06219 -0.09521 ------------------------------- Total Lewis 165.80398 ( 99.8819%) Valence non-Lewis 0.18657 ( 0.1124%) Rydberg non-Lewis 0.00945 ( 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= 6 Len= 172 Calling FoFJK, ICntrl= 2127 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000082070 2 53 0.000016250 -0.000009382 -0.000027357 3 53 0.000000000 0.000018764 -0.000027357 4 53 -0.000016250 -0.000009382 -0.000027357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082070 RMS 0.000028921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065294 RMS 0.000037516 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.11495 R2 0.00000 0.11495 R3 0.00000 0.00000 0.11495 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.06974 0.11495 0.11495 0.11495 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-1.09729559D-07 EMin= 6.97412143D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00051997 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000014 ClnCor: largest displacement from symmetrization is 5.07D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12577 0.00003 0.00000 0.00023 0.00023 4.12600 R2 4.12577 0.00003 0.00000 0.00023 0.00023 4.12600 R3 4.12577 0.00003 0.00000 0.00023 0.00023 4.12600 A1 1.93558 0.00000 0.00000 -0.00034 -0.00035 1.93524 A2 1.93558 -0.00004 0.00000 -0.00035 -0.00035 1.93524 A3 1.93558 -0.00004 0.00000 -0.00035 -0.00035 1.93524 D1 -2.15868 0.00007 0.00000 0.00094 0.00094 -2.15774 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.001131 0.001800 YES RMS Displacement 0.000520 0.001200 YES Predicted change in Energy=-5.481807D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1833 -DE/DX = 0.0 ! ! R2 R(1,3) 2.1833 -DE/DX = 0.0 ! ! R3 R(1,4) 2.1833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.9007 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.9007 -DE/DX = 0.0 ! ! A3 A(3,1,4) 110.9007 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -123.6834 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.646247 2 53 0 1.798213 -1.038199 -0.028451 3 53 0 0.000000 2.076398 -0.028451 4 53 0 -1.798213 -1.038199 -0.028451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183265 0.000000 3 I 2.183265 3.596426 0.000000 4 I 2.183265 3.596426 3.596426 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 0.646247 2 53 0 0.000000 2.076398 -0.028451 3 53 0 -1.798213 -1.038199 -0.028451 4 53 0 1.798213 -1.038199 -0.028451 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6112240 0.6112240 0.3079016 1|1| IMPERIAL COLLEGE-SKCH-135-014|FOpt|RB3LYP|Gen|I3N1|VG3217|16-May- 2019|0||# opt freq b3lyp/gen pop=(nbo,full) geom=connectivity integral =grid=ultrafine pseudo=read gfinput||NI3 GEN sym, optimisation pp||0,1 |N,0.,-0.0000000032,0.64624733|I,1.7982130807,-1.0381988088,-0.0284511 4|I,-0.0000000005,2.0763976089,-0.02845114|I,-1.7982130802,-1.03819880 97,-0.02845114||Version=EM64W-G09RevD.01|State=1-A1|HF=-88.808669|RMSD =3.316e-009|RMSF=2.892e-005|Dipole=0.,0.,-0.5149188|Quadrupole=1.70190 21,1.7019021,-3.4038041,0.,0.,0.|PG=C03V [C3(N1),3SGV(I1)]||@ SEEN ON A WALL AT THE UNIVERSITY OF ILLINOIS AT CHICAGO CIRCLE: TO DO IS TO BE -- SOCRATES TO BE IS TO DO -- SARTRE OO BE DO BE DO -- SINATRA Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 14:36:59 2019. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=7,6=2,11=2,14=-4,16=1,17=8,24=10,25=1,30=1,67=1,70=2,71=2,74=-5,75=-5,82=7,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\vg3217\Desktop\2ndyear_inorg_complab\NH3_631Gdp_OPT.ch" ---------------------------- NI3 GEN sym, optimisation pp ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,-0.0000000032,0.64624733 I,0,1.7982130807,-1.0381988088,-0.02845114 I,0,-0.0000000005,2.0763976089,-0.02845114 I,0,-1.7982130802,-1.0381988097,-0.02845114 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1833 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.1833 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.1833 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.9007 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.9007 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 110.9007 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -123.6834 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 0.646247 2 53 0 1.798213 -1.038199 -0.028451 3 53 0 0.000000 2.076398 -0.028451 4 53 0 -1.798213 -1.038199 -0.028451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183265 0.000000 3 I 2.183265 3.596426 0.000000 4 I 2.183265 3.596426 3.596426 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 0.646247 2 53 0 0.000000 2.076398 -0.028451 3 53 0 -1.798213 -1.038199 -0.028451 4 53 0 1.798213 -1.038199 -0.028451 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6112240 0.6112240 0.3079016 Basis read from chk: "\\icnas2.cc.ic.ac.uk\vg3217\Desktop\2ndyear_inorg_complab\ NH3_631Gdp_OPT.ch" (5D, 7F) Pseudo-potential data read from chk file. 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 57.2592329095 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. Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\vg3217\Desktop\2ndyear_inorg_complab\NH3_631Gdp_OPT.ch" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -88.8086689714 A.U. after 1 cycles NFock= 1 Conv=0.29D-17 -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 0.88595333D-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 8.44D+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= 1.84D-02 3.92D-02. 9 vectors produced by pass 4 Test12= 3.73D-15 1.11D-08 XBig12= 9.32D-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= 3.48D-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= 2.76D-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 68.61 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 -- -14.47071 -0.87772 -0.70077 -0.70077 -0.63503 Alpha occ. eigenvalues -- -0.42279 -0.42279 -0.37568 -0.30233 -0.30233 Alpha occ. eigenvalues -- -0.28099 -0.28099 -0.26770 -0.25760 Alpha virt. eigenvalues -- -0.16901 -0.09053 -0.09053 0.34121 0.34671 Alpha virt. eigenvalues -- 0.34671 0.36520 0.36520 0.36905 0.40343 Alpha virt. eigenvalues -- 0.40343 0.44569 0.69018 0.78051 0.78051 Alpha virt. eigenvalues -- 0.99462 1.62989 1.62989 1.67686 1.70559 Alpha virt. eigenvalues -- 1.70559 8.59251 10.07887 10.07887 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.47071 -0.87772 -0.70077 -0.70077 -0.63503 1 1 N 1S 0.99528 -0.18759 0.00000 0.00000 -0.11263 2 2S 0.02899 0.38282 0.00000 0.00000 0.24380 3 2PX 0.00000 0.00000 -0.13198 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.13198 0.00000 5 2PZ -0.00177 -0.07457 0.00000 0.00000 0.00040 6 3S -0.01255 0.48001 0.00000 0.00000 0.36334 7 3PX 0.00000 0.00000 -0.07843 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07843 0.00000 9 3PZ 0.00176 -0.07206 0.00000 0.00000 -0.01438 10 4D 0 0.00015 -0.00965 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 -0.00963 0.00000 14 4D-2 0.00000 0.00000 0.00963 0.00000 0.00000 15 2 I 1S 0.00010 0.09228 0.00000 0.31434 -0.21108 16 2S 0.00122 0.12304 0.00000 0.49973 -0.35877 17 3PX 0.00000 0.00000 -0.01547 0.00000 0.00000 18 3PY -0.00057 -0.06098 0.00000 -0.03318 -0.04825 19 3PZ 0.00010 0.01384 0.00000 0.00977 0.02228 20 4PX 0.00000 0.00000 -0.00034 0.00000 0.00000 21 4PY -0.00109 0.00312 0.00000 -0.01104 -0.00990 22 4PZ 0.00033 0.00126 0.00000 -0.00423 0.00881 23 3 I 1S 0.00010 0.09228 0.27223 -0.15717 -0.21108 24 2S 0.00122 0.12304 0.43278 -0.24987 -0.35877 25 3PX 0.00049 0.05281 0.02101 -0.02106 0.04178 26 3PY 0.00029 0.03049 0.02106 0.00331 0.02412 27 3PZ 0.00010 0.01384 0.00846 -0.00488 0.02228 28 4PX 0.00095 -0.00270 0.00819 -0.00492 0.00857 29 4PY 0.00055 -0.00156 0.00492 -0.00251 0.00495 30 4PZ 0.00033 0.00126 -0.00367 0.00212 0.00881 31 4 I 1S 0.00010 0.09228 -0.27223 -0.15717 -0.21108 32 2S 0.00122 0.12304 -0.43278 -0.24987 -0.35877 33 3PX -0.00049 -0.05281 0.02101 0.02106 -0.04178 34 3PY 0.00029 0.03049 -0.02106 0.00331 0.02412 35 3PZ 0.00010 0.01384 -0.00846 -0.00488 0.02228 36 4PX -0.00095 0.00270 0.00819 0.00492 -0.00857 37 4PY 0.00055 -0.00156 -0.00492 -0.00251 0.00495 38 4PZ 0.00033 0.00126 0.00367 0.00212 0.00881 6 7 8 9 10 (E)--O (E)--O (A1)--O (E)--O (E)--O Eigenvalues -- -0.42279 -0.42279 -0.37568 -0.30233 -0.30233 1 1 N 1S 0.00000 0.00000 -0.04091 0.00000 0.00000 2 2S 0.00000 0.00000 0.10873 0.00000 0.00000 3 2PX 0.41170 0.00000 0.00000 0.00000 -0.09217 4 2PY 0.00000 0.41170 0.00000 -0.09217 0.00000 5 2PZ 0.00000 0.00000 0.40695 0.00000 0.00000 6 3S 0.00000 0.00000 0.12508 0.00000 0.00000 7 3PX 0.32407 0.00000 0.00000 0.00000 -0.06057 8 3PY 0.00000 0.32407 0.00000 -0.06057 0.00000 9 3PZ 0.00000 0.00000 0.32571 0.00000 0.00000 10 4D 0 0.00000 0.00000 -0.02354 0.00000 0.00000 11 4D+1 -0.02420 0.00000 0.00000 0.00000 -0.00185 12 4D-1 0.00000 -0.02420 0.00000 -0.00185 0.00000 13 4D+2 0.00000 -0.00785 0.00000 0.01669 0.00000 14 4D-2 -0.00785 0.00000 0.00000 0.00000 0.01669 15 2 I 1S 0.00000 -0.09262 0.01947 -0.00583 0.00000 16 2S 0.00000 -0.19973 0.04729 -0.00782 0.00000 17 3PX 0.11484 0.00000 0.00000 0.00000 0.38438 18 3PY 0.00000 -0.27976 0.13728 0.03786 0.00000 19 3PZ 0.00000 0.11323 0.15733 -0.25121 0.00000 20 4PX 0.07179 0.00000 0.00000 0.00000 0.34138 21 4PY 0.00000 -0.14644 0.09859 0.01077 0.00000 22 4PZ 0.00000 0.05002 0.13023 -0.20824 0.00000 23 3 I 1S 0.08021 0.04631 0.01947 0.00291 0.00505 24 2S 0.17297 0.09987 0.04729 0.00391 0.00677 25 3PX -0.18111 -0.17087 -0.11889 -0.15005 0.12449 26 3PY -0.17087 0.01619 -0.06864 0.29775 -0.15005 27 3PZ -0.09806 -0.05661 0.15733 0.12560 0.21755 28 4PX -0.09189 -0.09450 -0.08538 -0.14316 0.09343 29 4PY -0.09450 0.01723 -0.04930 0.25873 -0.14316 30 4PZ -0.04332 -0.02501 0.13023 0.10412 0.18034 31 4 I 1S -0.08021 0.04631 0.01947 0.00291 -0.00505 32 2S -0.17297 0.09987 0.04729 0.00391 -0.00677 33 3PX -0.18111 0.17087 0.11889 0.15005 0.12449 34 3PY 0.17087 0.01619 -0.06864 0.29775 0.15005 35 3PZ 0.09806 -0.05661 0.15733 0.12560 -0.21755 36 4PX -0.09189 0.09450 0.08538 0.14316 0.09343 37 4PY 0.09450 0.01723 -0.04930 0.25873 0.14316 38 4PZ 0.04332 -0.02501 0.13023 0.10412 -0.18034 11 12 13 14 15 (E)--O (E)--O (A2)--O (A1)--O (A1)--V Eigenvalues -- -0.28099 -0.28099 -0.26770 -0.25760 -0.16901 1 1 N 1S 0.00000 0.00000 0.00000 -0.06028 -0.07346 2 2S 0.00000 0.00000 0.00000 0.14213 0.13935 3 2PX 0.05493 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.05493 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.30839 -0.38248 6 3S 0.00000 0.00000 0.00000 0.28449 0.52684 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 0.25618 -0.36499 10 4D 0 0.00000 0.00000 0.00000 -0.00440 0.01577 11 4D+1 -0.01204 0.00000 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.01204 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 -0.03136 16 2S 0.00000 -0.01639 0.00000 -0.00881 -0.07407 17 3PX -0.21455 0.00000 0.35318 0.00000 0.00000 18 3PY 0.00000 0.22791 0.00000 0.08955 0.27064 19 3PZ 0.00000 0.36805 0.00000 -0.28917 0.00038 20 4PX -0.19762 0.00000 0.31373 0.00000 0.00000 21 4PY 0.00000 0.19557 0.00000 0.06589 0.32858 22 4PZ 0.00000 0.32813 0.00000 -0.25924 -0.02079 23 3 I 1S -0.00645 0.00372 0.00000 -0.00871 -0.03136 24 2S -0.01419 0.00819 0.00000 -0.00881 -0.07407 25 3PX -0.22457 0.00578 -0.17659 -0.07755 -0.23438 26 3PY -0.00578 0.21789 0.30586 -0.04478 -0.13532 27 3PZ 0.31874 -0.18402 0.00000 -0.28917 0.00038 28 4PX -0.19608 -0.00089 -0.15687 -0.05706 -0.28456 29 4PY 0.00089 0.19711 0.27170 -0.03295 -0.16429 30 4PZ 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-0.00890 34 3PY -0.00948 0.00328 0.01253 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 -0.00964 37 4PY -0.00520 0.00302 0.01105 0.00321 -0.01444 38 4PZ 0.00551 -0.00318 0.00164 -0.00283 0.01329 16 17 18 19 20 16 2S 0.87224 17 3PX 0.00000 0.66389 18 3PY 0.10155 0.00000 0.33131 19 3PZ -0.03621 0.00000 0.07230 0.64108 20 4PX 0.00000 0.58535 0.00000 0.00000 0.51835 21 4PY 0.05692 0.00000 0.21208 0.09773 0.00000 22 4PZ -0.02083 0.00000 0.09442 0.54874 0.00000 23 3 I 1S 0.00040 0.01665 -0.00066 0.01301 0.01733 24 2S 0.00238 0.03764 -0.00425 0.02919 0.03478 25 3PX 0.02250 0.02508 0.03127 0.05131 0.03694 26 3PY -0.03047 0.06329 0.07967 0.02074 0.06721 27 3PZ 0.02919 0.00769 -0.05480 0.00664 0.00848 28 4PX 0.02121 0.02380 0.00779 0.05622 0.02966 29 4PY -0.02791 0.05963 0.08024 0.02267 0.05882 30 4PZ 0.02673 0.00687 -0.06473 0.01263 0.00460 31 4 I 1S 0.00040 -0.01665 -0.00066 0.01301 -0.01733 32 2S 0.00238 -0.03764 -0.00425 0.02919 -0.03478 33 3PX -0.02250 0.02508 -0.03127 -0.05131 0.03694 34 3PY -0.03047 -0.06329 0.07967 0.02074 -0.06721 35 3PZ 0.02919 -0.00769 -0.05480 0.00664 -0.00848 36 4PX -0.02121 0.02380 -0.00779 -0.05622 0.02966 37 4PY -0.02791 -0.05963 0.08024 0.02267 -0.05882 38 4PZ 0.02673 -0.00687 -0.06473 0.01263 -0.00460 21 22 23 24 25 21 4PY 0.14821 22 4PZ 0.10066 0.47560 23 3 I 1S -0.00113 0.01329 0.32201 24 2S -0.00441 0.02673 0.52767 0.87224 25 3PX 0.01538 0.05949 -0.03467 -0.08794 0.41445 26 3PY 0.06710 0.02642 -0.02002 -0.05078 -0.14401 27 3PZ -0.06003 0.01263 -0.01308 -0.03621 -0.06262 28 4PX -0.00019 0.05712 -0.02130 -0.04930 0.30539 29 4PY 0.06351 0.02767 -0.01230 -0.02846 -0.16163 30 4PZ -0.06330 0.01493 -0.00829 -0.02083 -0.08177 31 4 I 1S -0.00113 0.01329 -0.00043 0.00040 -0.00775 32 2S -0.00441 0.02673 0.00040 0.00238 -0.01514 33 3PX -0.01538 -0.05949 0.00775 0.01514 0.10697 34 3PY 0.06710 0.02642 0.01475 0.03472 0.01601 35 3PZ -0.06003 0.01263 0.01301 0.02919 0.04362 36 4PX 0.00019 -0.05712 0.00769 0.01357 0.09532 37 4PY 0.06351 0.02767 0.01557 0.03232 0.03350 38 4PZ -0.06330 0.01493 0.01329 0.02673 0.05262 26 27 28 29 30 26 3PY 0.58075 27 3PZ -0.03615 0.64108 28 4PX -0.16163 -0.08464 0.24074 29 4PY 0.49203 -0.04886 -0.16028 0.42582 30 4PZ -0.04721 0.54874 -0.08717 -0.05033 0.47560 31 4 I 1S 0.01475 0.01301 -0.00769 0.01557 0.01329 32 2S 0.03472 0.02919 -0.01357 0.03232 0.02673 33 3PX -0.01601 -0.04362 0.09532 -0.03350 -0.05262 34 3PY -0.00221 0.03406 0.01833 0.00872 0.03831 35 3PZ 0.03406 0.00664 0.04774 0.03735 0.01263 36 4PX -0.01833 -0.04774 0.08044 -0.02950 -0.05252 37 4PY 0.00872 0.03735 0.02950 0.01274 0.03564 38 4PZ 0.03831 0.01263 0.05252 0.03564 0.01493 31 32 33 34 35 31 4 I 1S 0.32201 32 2S 0.52767 0.87224 33 3PX 0.03467 0.08794 0.41445 34 3PY -0.02002 -0.05078 0.14401 0.58075 35 3PZ -0.01308 -0.03621 0.06262 -0.03615 0.64108 36 4PX 0.02130 0.04930 0.30539 0.16163 0.08464 37 4PY -0.01230 -0.02846 0.16163 0.49203 -0.04886 38 4PZ -0.00829 -0.02083 0.08177 -0.04721 0.54874 36 37 38 36 4PX 0.24074 37 4PY 0.16028 0.42582 38 4PZ 0.08717 -0.05033 0.47560 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.08752 2 2S -0.03708 0.47772 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 0.53255 6 3S -0.05697 0.50565 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.15709 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.15709 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.22529 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 0.00029 0.00004 16 2S 0.00046 -0.00670 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 0.02406 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 -0.00967 0.00000 0.01584 0.00646 22 4PZ 0.00027 -0.00334 0.00000 0.00228 -0.00216 23 3 I 1S 0.00001 -0.00064 0.00022 0.00007 0.00004 24 2S 0.00046 -0.00670 -0.00156 -0.00052 -0.00033 25 3PX -0.00005 0.00079 0.01272 0.00534 0.00444 26 3PY -0.00002 0.00026 0.00534 0.00072 0.00148 27 3PZ 0.00002 -0.00061 0.00256 0.00085 -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 -0.00670 -0.00156 -0.00052 -0.00033 33 3PX -0.00005 0.00079 0.01272 0.00534 0.00444 34 3PY -0.00002 0.00026 0.00534 0.00072 0.00148 35 3PZ 0.00002 -0.00061 0.00256 0.00085 -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 0.91832 7 3PX 0.00000 0.23208 8 3PY 0.00000 0.00000 0.23208 9 3PZ 0.00000 0.00000 0.00000 0.35424 10 4D 0 0.00000 0.00000 0.00000 0.00000 0.00135 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 -0.00785 0.00000 -0.00244 -0.00008 0.00003 16 2S -0.03234 0.00000 -0.01629 -0.00204 0.00004 17 3PX 0.00000 0.00180 0.00000 0.00000 0.00000 18 3PY 0.00175 0.00000 0.06897 0.02126 -0.00020 19 3PZ -0.00654 0.00000 0.01167 -0.00333 0.00017 20 4PX 0.00000 -0.00220 0.00000 0.00000 0.00000 21 4PY -0.02722 0.00000 0.03380 0.01789 -0.00002 22 4PZ -0.01637 0.00000 0.00626 -0.00970 0.00013 23 3 I 1S -0.00785 -0.00183 -0.00061 -0.00008 0.00003 24 2S -0.03234 -0.01222 -0.00407 -0.00204 0.00004 25 3PX 0.00131 0.03342 0.01875 0.01595 -0.00015 26 3PY 0.00044 0.01875 -0.00016 0.00532 -0.00005 27 3PZ -0.00654 0.00875 0.00292 -0.00333 0.00017 28 4PX -0.02041 0.01392 0.01088 0.01342 -0.00002 29 4PY -0.00680 0.01088 -0.00408 0.00447 -0.00001 30 4PZ -0.01637 0.00470 0.00157 -0.00970 0.00013 31 4 I 1S -0.00785 -0.00183 -0.00061 -0.00008 0.00003 32 2S -0.03234 -0.01222 -0.00407 -0.00204 0.00004 33 3PX 0.00131 0.03342 0.01875 0.01595 -0.00015 34 3PY 0.00044 0.01875 -0.00016 0.00532 -0.00005 35 3PZ -0.00654 0.00875 0.00292 -0.00333 0.00017 36 4PX -0.02041 0.01392 0.01088 0.01342 -0.00002 37 4PY -0.00680 0.01088 -0.00408 0.00447 -0.00001 38 4PZ -0.01637 0.00470 0.00157 -0.00970 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 0.42730 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 0.00061 -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 -0.00091 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 0.00061 -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 -0.00091 38 4PZ 0.00018 0.00006 0.00002 0.00006 0.00000 16 17 18 19 20 16 2S 0.87224 17 3PX 0.00000 0.66389 18 3PY 0.00000 0.00000 0.33131 19 3PZ 0.00000 0.00000 0.00000 0.64108 20 4PX 0.00000 0.42413 0.00000 0.00000 0.51835 21 4PY 0.00000 0.00000 0.15367 0.00000 0.00000 22 4PZ 0.00000 0.00000 0.00000 0.39761 0.00000 23 3 I 1S 0.00000 -0.00002 0.00000 0.00000 -0.00063 24 2S 0.00011 -0.00052 0.00010 0.00000 -0.00280 25 3PX 0.00031 -0.00005 -0.00016 0.00000 -0.00058 26 3PY -0.00073 -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 -0.00692 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 -0.00058 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 -0.00692 0.00000 -0.01089 38 4PZ 0.00000 0.00000 0.00000 0.00024 0.00000 21 22 23 24 25 21 4PY 0.14821 22 4PZ 0.00000 0.47560 23 3 I 1S 0.00007 0.00000 0.32201 24 2S 0.00061 0.00000 0.42730 0.87224 25 3PX -0.00094 0.00000 0.00000 0.00000 0.41445 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 0.22128 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 0.00024 0.00000 0.00000 0.00000 36 4PX 0.00004 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 0.58075 27 3PZ 0.00000 0.64108 28 4PX 0.00000 0.00000 0.24074 29 4PY 0.35652 0.00000 0.00000 0.42582 30 4PZ 0.00000 0.39761 0.00000 0.00000 0.47560 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 0.00024 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 0.00024 0.00000 0.00000 0.00131 31 32 33 34 35 31 4 I 1S 0.32201 32 2S 0.42730 0.87224 33 3PX 0.00000 0.00000 0.41445 34 3PY 0.00000 0.00000 0.00000 0.58075 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.64108 36 4PX 0.00000 0.00000 0.22128 0.00000 0.00000 37 4PY 0.00000 0.00000 0.00000 0.35652 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.39761 36 37 38 36 4PX 0.24074 37 4PY 0.00000 0.42582 38 4PZ 0.00000 0.00000 0.47560 Gross orbital populations: 1 1 1 N 1S 1.99786 2 2S 0.88659 3 2PX 0.61757 4 2PY 0.61757 5 2PZ 0.78702 6 3S 1.10124 7 3PX 0.54151 8 3PY 0.54151 9 3PZ 0.65152 10 4D 0 0.00176 11 4D+1 0.00514 12 4D-1 0.00514 13 4D+2 0.00541 14 4D-2 0.00541 15 2 I 1S 0.73786 16 2S 1.23564 17 3PX 1.08054 18 3PY 0.59373 19 3PZ 1.04403 20 4PX 0.90041 21 4PY 0.29870 22 4PZ 0.85401 23 3 I 1S 0.73786 24 2S 1.23564 25 3PX 0.71543 26 3PY 0.95884 27 3PZ 1.04403 28 4PX 0.44912 29 4PY 0.74998 30 4PZ 0.85401 31 4 I 1S 0.73786 32 2S 1.23564 33 3PX 0.71543 34 3PY 0.95884 35 3PZ 1.04403 36 4PX 0.44912 37 4PY 0.74998 38 4PZ 0.85401 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.537205 0.076016 0.076016 0.076016 2 I 0.076016 6.778099 -0.054600 -0.054600 3 I 0.076016 -0.054600 6.778099 -0.054600 4 I 0.076016 -0.054600 -0.054600 6.778099 Mulliken charges: 1 1 N -0.765254 2 I 0.255085 3 I 0.255085 4 I 0.255085 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.765254 2 I 0.255085 3 I 0.255085 4 I 0.255085 APT charges: 1 1 N 0.636988 2 I -0.212281 3 I -0.212317 4 I -0.212317 Sum of APT charges = 0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.636988 2 I -0.212281 3 I -0.212317 4 I -0.212317 Electronic spatial extent (au): = 476.2607 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3088 Tot= 1.3088 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5713 YY= -61.5713 ZZ= -68.4387 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2891 YY= 2.2891 ZZ= -4.5782 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 17.0291 ZZZ= -7.7553 XYY= 0.0000 XXY= -17.0291 XXZ= -7.7078 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7078 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -804.6536 YYYY= -804.6536 ZZZZ= -131.5484 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -9.9788 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -268.2179 XXZZ= -171.5304 YYZZ= -171.5304 XXYZ= 9.9788 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.725923290954D+01 E-N=-3.074456431090D+02 KE= 6.374437666734D+01 Symmetry A' KE= 5.774207533547D+01 Symmetry A" KE= 6.002301331875D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.470712 22.065434 2 (A1)--O -0.877724 1.502294 3 (E)--O -0.700774 0.419982 4 (E)--O -0.700774 0.419982 5 (A1)--O -0.635027 0.892956 6 (E)--O -0.422791 0.988375 7 (E)--O -0.422791 0.988375 8 (A1)--O -0.375682 0.985859 9 (E)--O -0.302327 0.505246 10 (E)--O -0.302327 0.505246 11 (E)--O -0.280987 0.532624 12 (E)--O -0.280987 0.532624 13 (A2)--O -0.267701 0.554924 14 (A1)--O -0.257605 0.978268 15 (A1)--V -0.169010 1.205666 16 (E)--V -0.090529 1.376648 17 (E)--V -0.090529 1.376648 18 (A1)--V 0.341214 0.849494 19 (E)--V 0.346708 0.936386 20 (E)--V 0.346708 0.936386 21 (E)--V 0.365199 0.855224 22 (E)--V 0.365199 0.855224 23 (A1)--V 0.369045 0.971361 24 (E)--V 0.403433 0.867130 25 (E)--V 0.403433 0.867130 26 (A2)--V 0.445693 0.886897 27 (A1)--V 0.690180 2.727844 28 (E)--V 0.780514 2.861462 29 (E)--V 0.780514 2.861462 30 (A1)--V 0.994624 3.097746 31 (E)--V 1.629888 2.816472 32 (E)--V 1.629888 2.816472 33 (A1)--V 1.676855 2.863171 34 (E)--V 1.705593 2.961701 35 (E)--V 1.705593 2.961701 36 (A1)--V 8.592508 2.420651 37 (E)--V 10.078871 2.657031 38 (E)--V 10.078871 2.657031 Total kinetic energy from orbitals= 6.374437666734D+01 Exact polarizability: 96.367 0.000 96.363 0.000 0.001 13.106 Approx polarizability: 154.755 0.000 154.755 0.000 0.000 26.383 ******************************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 GEN sym, optimisation pp Storage needed: 4538 in NPA, 5920 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99995 -14.38220 2 N 1 S Val( 2S) 1.86190 -0.81100 3 N 1 S Ryd( 3S) 0.00133 1.02271 4 N 1 px Val( 2p) 1.24620 -0.31498 5 N 1 px Ryd( 3p) 0.00087 0.80491 6 N 1 py Val( 2p) 1.24620 -0.31498 7 N 1 py Ryd( 3p) 0.00087 0.80491 8 N 1 pz Val( 2p) 1.47592 -0.30500 9 N 1 pz Ryd( 3p) 0.00064 0.67038 10 N 1 dxy Ryd( 3d) 0.00102 1.65404 11 N 1 dxz Ryd( 3d) 0.00188 1.65359 12 N 1 dyz Ryd( 3d) 0.00188 1.65359 13 N 1 dx2y2 Ryd( 3d) 0.00102 1.65404 14 N 1 dz2 Ryd( 3d) 0.00135 1.65948 15 I 2 S Val( 5S) 1.94400 -0.66380 16 I 2 S Ryd( 6S) 0.00026 9.44848 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) 0.89674 -0.24863 20 I 2 py Ryd( 6p) 0.00262 0.45026 21 I 2 pz Val( 5p) 1.89226 -0.28442 22 I 2 pz Ryd( 6p) 0.00083 0.38767 23 I 3 S Val( 5S) 1.94400 -0.66380 24 I 3 S Ryd( 6S) 0.00026 9.44848 25 I 3 px Val( 5p) 1.16809 -0.25933 26 I 3 px Ryd( 6p) 0.00216 0.44090 27 I 3 py Val( 5p) 1.71080 -0.28074 28 I 3 py Ryd( 6p) 0.00126 0.42217 29 I 3 pz Val( 5p) 1.89226 -0.28442 30 I 3 pz Ryd( 6p) 0.00083 0.38767 31 I 4 S Val( 5S) 1.94400 -0.66380 32 I 4 S Ryd( 6S) 0.00026 9.44848 33 I 4 px Val( 5p) 1.16809 -0.25933 34 I 4 px Ryd( 6p) 0.00216 0.44090 35 I 4 py Val( 5p) 1.71080 -0.28074 36 I 4 py Ryd( 6p) 0.00126 0.42217 37 I 4 pz Val( 5p) 1.89226 -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 -0.84103 1.99995 5.83023 0.01085 7.84103 I 2 0.28034 46.00000 6.71515 0.00451 52.71966 I 3 0.28034 46.00000 6.71515 0.00451 52.71966 I 4 0.28034 46.00000 6.71515 0.00451 52.71966 ======================================================================= * Total * 0.00000 139.99995 25.97567 0.02438 166.00000 Natural Population -------------------------------------------------------- Effective Core 138.00000 Core 1.99995 ( 99.9976% of 2) Valence 25.97567 ( 99.9064% of 26) Natural Minimal Basis 165.97562 ( 99.9853% of 166) Natural Rydberg Basis 0.02438 ( 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) 1.90 165.80398 0.19602 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 25.80403 ( 99.246% of 26) ================== ============================ Total Lewis 165.80398 ( 99.882% of 166) ----------------------------------------------------- Valence non-Lewis 0.18657 ( 0.112% of 166) Rydberg non-Lewis 0.00945 ( 0.006% of 166) ================== ============================ Total non-Lewis 0.19602 ( 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( 6.92%)p13.44( 92.96%)d 0.02( 0.12%) 0.0000 0.2628 0.0104 0.0000 0.0000 0.8157 -0.0023 -0.5139 -0.0016 0.0000 0.0000 -0.0303 -0.0173 0.0052 ( 37.15%) 0.6095* I 2 s( 4.12%)p23.27( 95.88%) 0.2024 0.0156 0.0000 0.0000 -0.9471 0.0536 0.2418 -0.0219 2. (1.99848) BD ( 1) N 1 - I 3 ( 62.85%) 0.7928* N 1 s( 6.92%)p13.44( 92.96%)d 0.02( 0.12%) 0.0000 -0.2628 -0.0104 0.7065 -0.0020 0.4079 -0.0012 0.5139 0.0016 -0.0150 -0.0263 -0.0152 -0.0087 -0.0052 ( 37.15%) 0.6095* I 3 s( 4.12%)p23.27( 95.88%) -0.2024 -0.0156 -0.8202 0.0464 -0.4735 0.0268 -0.2418 0.0219 3. (1.99848) BD ( 1) N 1 - I 4 ( 62.85%) 0.7928* N 1 s( 6.92%)p13.44( 92.96%)d 0.02( 0.12%) 0.0000 0.2628 0.0104 0.7065 -0.0020 -0.4079 0.0012 -0.5139 -0.0016 -0.0150 -0.0263 0.0152 0.0087 0.0052 ( 37.15%) 0.6095* I 4 s( 4.12%)p23.27( 95.88%) 0.2024 0.0156 -0.8202 0.0464 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( 79.25%)p 0.26( 20.70%)d 0.00( 0.05%) 0.0000 0.8902 -0.0047 0.0000 0.0000 0.0000 0.0000 0.4549 0.0119 0.0000 0.0000 0.0000 0.0000 -0.0215 6. (1.99963) LP ( 1) I 2 s( 83.32%)p 0.20( 16.68%) 0.9128 -0.0014 0.0000 0.0000 0.0931 -0.0077 -0.3976 -0.0009 7. (1.98243) 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. (1.95451) LP ( 3) I 2 s( 12.58%)p 6.95( 87.42%) 0.3547 0.0005 0.0000 0.0000 0.3018 0.0044 0.8849 0.0089 9. (1.99963) LP ( 1) I 3 s( 83.32%)p 0.20( 16.68%) 0.9128 -0.0014 -0.0806 0.0066 -0.0466 0.0038 -0.3976 -0.0009 10. (1.98243) 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. (1.95451) LP ( 3) I 3 s( 12.58%)p 6.95( 87.42%) 0.3547 0.0005 -0.2613 -0.0038 -0.1509 -0.0022 0.8849 0.0089 12. (1.99963) LP ( 1) I 4 s( 83.32%)p 0.20( 16.68%) 0.9128 -0.0014 0.0806 -0.0066 -0.0466 0.0038 -0.3976 -0.0009 13. (1.98243) 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. (1.95451) LP ( 3) I 4 s( 12.58%)p 6.95( 87.42%) 0.3547 0.0005 0.2613 0.0038 -0.1509 -0.0022 0.8849 0.0089 15. (0.00136) RY*( 1) N 1 s( 76.56%)p 0.05( 3.79%)d 0.26( 19.65%) 0.0000 -0.0083 0.8749 0.0000 0.0000 0.0000 0.0000 0.0095 -0.1945 0.0000 0.0000 0.0000 0.0000 -0.4433 16. (0.00104) RY*( 2) N 1 s( 0.00%)p 1.00( 71.83%)d 0.39( 28.17%) 0.0000 0.0000 0.0000 -0.0093 0.8474 0.0000 0.0000 0.0000 0.0000 -0.5306 -0.0132 0.0000 0.0000 0.0000 17. (0.00104) RY*( 3) N 1 s( 0.00%)p 1.00( 71.83%)d 0.39( 28.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0093 0.8474 0.0000 0.0000 0.0000 0.0000 -0.0132 -0.5306 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 -0.0022 0.4504 0.0000 0.0000 0.0000 0.0000 0.7321 -0.5110 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 -0.0022 0.4504 0.0000 0.0000 0.0000 0.0000 -0.5110 0.7321 0.0000 20. (0.00031) RY*( 6) N 1 s( 3.01%)p31.93( 96.20%)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 -0.0885 21. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 8.07%)d11.39( 91.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0418 0.2810 0.0000 0.0000 0.0000 0.0000 0.8587 0.4266 0.0000 22. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 8.07%)d11.39( 91.93%) 0.0000 0.0000 0.0000 0.0418 0.2810 0.0000 0.0000 0.0000 0.0000 0.4266 0.8587 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 0.2851 0.0000 0.0000 0.0573 0.8734 -0.0177 -0.3903 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 -0.0015 0.2554 -0.0097 0.8739 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 0.2851 -0.0497 -0.7564 -0.0287 -0.4367 -0.0177 -0.3903 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 -0.2212 0.0007 -0.1277 -0.0097 0.8739 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 0.2851 0.0497 0.7564 -0.0287 -0.4367 -0.0177 -0.3903 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 0.2212 0.0007 -0.1277 -0.0097 0.8739 35. (0.00001) RY*( 4) I 4 s( 74.75%)p 0.34( 25.25%) 36. (0.06219) BD*( 1) N 1 - I 2 ( 37.15%) 0.6095* N 1 s( 6.92%)p13.44( 92.96%)d 0.02( 0.12%) 0.0000 -0.2628 -0.0104 0.0000 0.0000 -0.8157 0.0023 0.5139 0.0016 0.0000 0.0000 0.0303 0.0173 -0.0052 ( 62.85%) -0.7928* I 2 s( 4.12%)p23.27( 95.88%) -0.2024 -0.0156 0.0000 0.0000 0.9471 -0.0536 -0.2418 0.0219 37. (0.06219) BD*( 1) N 1 - I 3 ( 37.15%) 0.6095* N 1 s( 6.92%)p13.44( 92.96%)d 0.02( 0.12%) 0.0000 0.2628 0.0104 -0.7065 0.0020 -0.4079 0.0012 -0.5139 -0.0016 0.0150 0.0263 0.0152 0.0087 0.0052 ( 62.85%) -0.7928* I 3 s( 4.12%)p23.27( 95.88%) 0.2024 0.0156 0.8202 -0.0464 0.4735 -0.0268 0.2418 -0.0219 38. (0.06219) BD*( 1) N 1 - I 4 ( 37.15%) 0.6095* N 1 s( 6.92%)p13.44( 92.96%)d 0.02( 0.12%) 0.0000 -0.2628 -0.0104 -0.7065 0.0020 0.4079 -0.0012 0.5139 0.0016 0.0150 0.0263 -0.0152 -0.0087 -0.0052 ( 62.85%) -0.7928* I 4 s( 4.12%)p23.27( 95.88%) -0.2024 -0.0156 0.8202 -0.0464 -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 3 108.0 210.0 122.4 210.0 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 1.11 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 -0.49983 2. BD ( 1) N 1 - I 3 1.99848 -0.49983 3. BD ( 1) N 1 - I 4 1.99848 -0.49983 4. CR ( 1) N 1 1.99995 -14.38211 5. LP ( 1) N 1 1.99888 -0.67803 6. LP ( 1) I 2 1.99963 -0.61202 7. LP ( 2) I 2 1.98243 -0.29155 37(v),38(v) 8. LP ( 3) I 2 1.95451 -0.33443 37(v),38(v) 9. LP ( 1) I 3 1.99963 -0.61202 10. LP ( 2) I 3 1.98243 -0.29155 36(v),38(v) 11. LP ( 3) I 3 1.95451 -0.33443 36(v),38(v) 12. LP ( 1) I 4 1.99963 -0.61202 13. LP ( 2) I 4 1.98243 -0.29155 36(v),37(v) 14. LP ( 3) I 4 1.95451 -0.33443 36(v),37(v) 15. RY*( 1) N 1 0.00136 1.09022 16. RY*( 2) N 1 0.00104 0.98321 17. RY*( 3) N 1 0.00104 0.98321 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 0.68884 21. RY*( 7) N 1 0.00022 1.64377 22. RY*( 8) N 1 0.00022 1.64377 23. RY*( 9) N 1 0.00000 1.57342 24. RY*( 1) I 2 0.00070 1.52011 25. RY*( 2) I 2 0.00052 0.41291 26. RY*( 3) I 2 0.00026 1.99379 27. RY*( 4) I 2 0.00001 6.76067 28. RY*( 1) I 3 0.00070 1.52011 29. RY*( 2) I 3 0.00052 0.41291 30. RY*( 3) I 3 0.00026 1.99379 31. RY*( 4) I 3 0.00001 6.76067 32. RY*( 1) I 4 0.00070 1.52011 33. RY*( 2) I 4 0.00052 0.41291 34. RY*( 3) I 4 0.00026 1.99379 35. RY*( 4) I 4 0.00001 6.76067 36. BD*( 1) N 1 - I 2 0.06219 -0.09521 37. BD*( 1) N 1 - I 3 0.06219 -0.09521 38. BD*( 1) N 1 - I 4 0.06219 -0.09521 ------------------------------- Total Lewis 165.80398 ( 99.8819%) Valence non-Lewis 0.18657 ( 0.1124%) Rydberg non-Lewis 0.00945 ( 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 --- -0.1614 -0.0983 -0.0031 0.5823 0.7024 1.5522 Low frequencies --- 101.3248 101.3255 148.3662 Diagonal vibrational polarizability: 12.4405799 12.4372806 1.3059229 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 -- 101.3248 101.3255 148.3662 Red. masses -- 115.8669 115.8671 104.7407 Frc consts -- 0.7009 0.7009 1.3584 IR Inten -- 1.0223 1.0225 0.8829 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 -- 361.0908 469.3300 469.3385 Red. masses -- 14.8166 14.7161 14.7161 Frc consts -- 1.1382 1.9098 1.9099 IR Inten -- 1.0974 79.8899 79.8689 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 -- 2952.667232952.667235861.42247 X -0.70185 0.71233 0.00000 Y 0.71233 0.70185 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): 0.61122 0.61122 0.30790 Zero-point vibrational energy 9873.8 (Joules/Mol) 2.35990 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.78 145.78 213.47 519.53 675.26 (Kelvin) 675.27 Zero-point correction= 0.003761 (Hartree/Particle) Thermal correction to Energy= 0.009548 Thermal correction to Enthalpy= 0.010493 Thermal correction to Gibbs Free Energy= -0.030405 Sum of electronic and zero-point Energies= -88.804908 Sum of electronic and thermal Energies= -88.799121 Sum of electronic and thermal Enthalpies= -88.798176 Sum of electronic and thermal Free Energies= -88.839074 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.992 15.951 86.076 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.811 Rotational 0.889 2.981 30.119 Vibrational 4.214 9.989 12.147 Vibration 1 0.604 1.948 3.429 Vibration 2 0.604 1.948 3.429 Vibration 3 0.618 1.904 2.693 Vibration 4 0.735 1.552 1.117 Vibration 5 0.826 1.318 0.739 Vibration 6 0.826 1.318 0.739 Q Log10(Q) Ln(Q) Total Bot 0.966754D+14 13.985316 32.202380 Total V=0 0.518961D+16 15.715134 36.185434 Vib (Bot) 0.367715D+00 -0.434488 -1.000446 Vib (Bot) 1 0.202492D+01 0.306408 0.705531 Vib (Bot) 2 0.202491D+01 0.306405 0.705525 Vib (Bot) 3 0.136732D+01 0.135870 0.312852 Vib (Bot) 4 0.507234D+00 -0.294792 -0.678784 Vib (Bot) 5 0.359596D+00 -0.444185 -1.022773 Vib (Bot) 6 0.359587D+00 -0.444195 -1.022798 Vib (V=0) 0.197392D+02 1.295330 2.982608 Vib (V=0) 1 0.258574D+01 0.412585 0.950012 Vib (V=0) 2 0.258573D+01 0.412583 0.950006 Vib (V=0) 3 0.195587D+01 0.291340 0.670836 Vib (V=0) 4 0.121224D+01 0.083589 0.192470 Vib (V=0) 5 0.111588D+01 0.047618 0.109644 Vib (V=0) 6 0.111588D+01 0.047616 0.109640 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308222D+09 8.488863 19.546329 Rotational 0.852985D+06 5.930941 13.656497 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000082070 2 53 0.000016250 -0.000009382 -0.000027357 3 53 0.000000000 0.000018763 -0.000027357 4 53 -0.000016250 -0.000009382 -0.000027357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082070 RMS 0.000028921 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065294 RMS 0.000037516 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: R1 R2 R3 A1 A2 R1 0.09012 R2 0.01488 0.09011 R3 0.01488 0.01488 0.09011 A1 0.00854 0.00854 -0.01361 0.08864 A2 0.01920 -0.00851 0.02229 -0.06427 0.18624 A3 -0.00851 0.01920 0.02229 -0.06427 -0.02110 D1 -0.01861 -0.01861 -0.01429 -0.02232 -0.03514 A3 D1 A3 0.18624 D1 -0.03514 0.07886 ITU= 0 Eigenvalues --- 0.06740 0.06966 0.08048 0.13828 0.21291 Eigenvalues --- 0.24159 Angle between quadratic step and forces= 19.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00041538 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 7.25D-08 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12577 0.00003 0.00000 0.00038 0.00038 4.12615 R2 4.12577 0.00003 0.00000 0.00038 0.00038 4.12615 R3 4.12577 0.00003 0.00000 0.00038 0.00038 4.12615 A1 1.93558 0.00000 0.00000 -0.00028 -0.00028 1.93530 A2 1.93558 -0.00004 0.00000 -0.00028 -0.00028 1.93530 A3 1.93558 -0.00004 0.00000 -0.00028 -0.00028 1.93530 D1 -2.15868 0.00007 0.00000 0.00075 0.00075 -2.15793 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000952 0.001800 YES RMS Displacement 0.000415 0.001200 YES Predicted change in Energy=-5.172366D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1833 -DE/DX = 0.0 ! ! R2 R(1,3) 2.1833 -DE/DX = 0.0 ! ! R3 R(1,4) 2.1833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.9007 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.9007 -DE/DX = 0.0 ! ! A3 A(3,1,4) 110.9007 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -123.6834 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-014|Freq|RB3LYP|Gen|I3N1|VG3217|16-May- 2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq||NI3 GEN sym, optimisation pp||0,1|N,0.,-0.0000000032,0.64624733| I,1.7982130807,-1.0381988088,-0.02845114|I,-0.0000000005,2.0763976089, -0.02845114|I,-1.7982130802,-1.0381988097,-0.02845114||Version=EM64W-G 09RevD.01|State=1-A1|HF=-88.808669|RMSD=2.929e-018|RMSF=2.892e-005|Zer oPoint=0.0037607|Thermal=0.0095484|Dipole=0.,0.,-0.5149188|DipoleDeriv =1.0253753,0.0000599,0.0000243,0.0000599,1.0254444,-0.000014,0.0000333 ,-0.0000192,-0.1398545,-0.549777,0.3603379,0.136007,0.3603379,-0.13369 47,-0.0785237,0.2681519,-0.1548175,0.0466301,0.0743356,0.0000101,0.000 0019,-0.0000043,-0.7579084,0.1570646,0.0000103,0.3096721,0.0466212,-0. 5498499,-0.360378,-0.136021,-0.3603635,-0.1337229,-0.0785339,-0.268178 8,-0.154845,0.0466212|Polar=96.3642385,0.0018704,96.3663983,0.0005933, -0.0003426,13.1061981|PG=C03V [C3(N1),3SGV(I1)]|NImag=0||0.11043598,-0 .00000175,0.11043396,-0.00000174,0.00000100,0.06513670,-0.04725894,0.0 1809265,0.01381218,0.06978670,0.01809265,-0.02636736,-0.00797447,-0.02 936286,0.03588139,0.02073312,-0.01197027,-0.02171323,-0.01542863,0.008 90773,0.01242850,-0.01592113,-0.00000003,-0.00000034,-0.00150424,0.011 79030,-0.00299712,0.01892873,0.00000040,-0.05770292,0.01594735,0.01074 784,-0.01451665,0.00093358,0.,0.08673935,-0.00000036,0.02393892,-0.021 71248,-0.00069005,-0.00306237,0.00464237,0.,-0.01781545,0.01242850,-0. 04725764,-0.01809174,-0.01381098,-0.02102285,-0.00052123,-0.00230707,- 0.00150424,-0.01074784,0.00069005,0.06978670,-0.01809217,-0.02636642,- 0.00797338,0.00052123,0.00500196,0.00212879,-0.01179030,-0.01451665,-0 .00306237,0.02936286,0.03588139,-0.02073189,-0.01196915,-0.02171248,0. 00230707,0.00212879,0.00464237,0.00299712,0.00093358,0.00464237,0.0154 2863,0.00890773,0.01242850||0.,0.,-0.00008207,-0.00001625,0.00000938,0 .00002736,0.,-0.00001876,0.00002736,0.00001625,0.00000938,0.00002736|| |@ I LOVE THOSE WHO LONG FOR THE IMPOSSIBLE. -- GOETHE Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 14:37:45 2019.