Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9392. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ag7017\year2complab\ALEXGS_Ni3_pointgroup_2.chk Default route: MaxDisk=10GB ------------------------------------------------------------- # opt b3lyp/gen pop=nbo geom=connectivity gfinput pseudo=read ------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(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=-5,82=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=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1,40=1/1,7; 99/9=1/99; --------------------- alexgs_ni3_pointgroup --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.6297 I -1.73138 -0.99961 -0.02797 I 0. 1.99922 -0.02797 I 1.73138 -0.99961 -0.02797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1046 estimate D2E/DX2 ! ! R2 R(1,3) 2.1046 estimate D2E/DX2 ! ! R3 R(1,4) 2.1046 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.7031 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.7031 estimate D2E/DX2 ! ! A3 A(3,1,4) 110.7031 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 123.1513 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 0.629702 2 53 0 -1.731377 -0.999611 -0.027969 3 53 0 0.000000 1.999222 -0.027969 4 53 0 1.731377 -0.999611 -0.027969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.104618 0.000000 3 I 2.104618 3.462753 0.000000 4 I 2.104618 3.462753 3.462753 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 0.629938 2 53 0 0.000000 1.999222 -0.027733 3 53 0 1.731377 -0.999611 -0.027733 4 53 0 -1.731377 -0.999611 -0.027733 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6592028 0.6592028 0.3321323 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 59.4256280139 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= 8.06D-02 NBF= 24 14 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 24 14 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ExpMin= 1.05D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1161146. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -88.8040537714 A.U. after 14 cycles NFock= 14 Conv=0.97D-08 -V/T= 2.3893 ********************************************************************** 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 -- -14.45335 -0.90181 -0.70684 -0.70684 -0.62700 Alpha occ. eigenvalues -- -0.43343 -0.43343 -0.38660 -0.30537 -0.30537 Alpha occ. eigenvalues -- -0.27930 -0.27930 -0.26366 -0.25044 Alpha virt. eigenvalues -- -0.15685 -0.07238 -0.07238 0.34019 0.34085 Alpha virt. eigenvalues -- 0.34085 0.36907 0.36907 0.37955 0.40364 Alpha virt. eigenvalues -- 0.40364 0.44053 0.69313 0.78318 0.78318 Alpha virt. eigenvalues -- 1.02817 1.61694 1.61694 1.68250 1.72170 Alpha virt. eigenvalues -- 1.72170 8.52538 10.21695 10.21695 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.710446 0.064919 0.064919 0.064919 2 I 0.064919 6.778441 -0.072547 -0.072547 3 I 0.064919 -0.072547 6.778441 -0.072547 4 I 0.064919 -0.072547 -0.072547 6.778441 Mulliken charges: 1 1 N -0.905203 2 I 0.301734 3 I 0.301734 4 I 0.301734 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.905203 2 I 0.301734 3 I 0.301734 4 I 0.301734 Electronic spatial extent (au): = 452.2327 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.4689 Tot= 1.4689 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.6235 YY= -61.6235 ZZ= -68.4464 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2743 YY= 2.2743 ZZ= -4.5486 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 16.0932 ZZZ= -7.8034 XYY= 0.0000 XXY= -16.0932 XXZ= -8.1172 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1172 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -753.4350 YYYY= -753.4350 ZZZZ= -130.8275 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -10.5378 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -251.1450 XXZZ= -161.4987 YYZZ= -161.4987 XXYZ= 10.5378 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.942562801386D+01 E-N=-3.118368277672D+02 KE= 6.391798949796D+01 Symmetry A' KE= 5.783471230132D+01 Symmetry A" KE= 6.083277196638D+00 ******************************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: alexgs_ni3_pointgroup 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) 1.99994 -14.36187 2 N 1 S Val( 2S) 1.81515 -0.80525 3 N 1 S Ryd( 3S) 0.00106 1.03644 4 N 1 px Val( 2p) 1.27882 -0.32326 5 N 1 px Ryd( 3p) 0.00099 0.83141 6 N 1 py Val( 2p) 1.27882 -0.32326 7 N 1 py Ryd( 3p) 0.00099 0.83141 8 N 1 pz Val( 2p) 1.57917 -0.31343 9 N 1 pz Ryd( 3p) 0.00080 0.67692 10 N 1 dxy Ryd( 3d) 0.00124 1.65516 11 N 1 dxz Ryd( 3d) 0.00240 1.65154 12 N 1 dyz Ryd( 3d) 0.00240 1.65154 13 N 1 dx2y2 Ryd( 3d) 0.00124 1.65516 14 N 1 dz2 Ryd( 3d) 0.00202 1.65823 15 I 2 S Val( 5S) 1.93010 -0.65830 16 I 2 S Ryd( 6S) 0.00043 9.49493 17 I 2 px Val( 5p) 1.98275 -0.29225 18 I 2 px Ryd( 6p) 0.00114 0.41433 19 I 2 py Val( 5p) 0.87346 -0.24189 20 I 2 py Ryd( 6p) 0.00338 0.45959 21 I 2 pz Val( 5p) 1.88583 -0.28334 22 I 2 pz Ryd( 6p) 0.00123 0.38659 23 I 3 S Val( 5S) 1.93010 -0.65830 24 I 3 S Ryd( 6S) 0.00043 9.49493 25 I 3 px Val( 5p) 1.15079 -0.25448 26 I 3 px Ryd( 6p) 0.00282 0.44828 27 I 3 py Val( 5p) 1.70543 -0.27966 28 I 3 py Ryd( 6p) 0.00170 0.42565 29 I 3 pz Val( 5p) 1.88583 -0.28334 30 I 3 pz Ryd( 6p) 0.00123 0.38659 31 I 4 S Val( 5S) 1.93010 -0.65830 32 I 4 S Ryd( 6S) 0.00043 9.49493 33 I 4 px Val( 5p) 1.15079 -0.25448 34 I 4 px Ryd( 6p) 0.00282 0.44828 35 I 4 py Val( 5p) 1.70543 -0.27966 36 I 4 py Ryd( 6p) 0.00170 0.42565 37 I 4 pz Val( 5p) 1.88583 -0.28334 38 I 4 pz Ryd( 6p) 0.00123 0.38659 [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 -0.96503 1.99994 5.95196 0.01314 7.96503 I 2 0.32168 46.00000 6.67215 0.00618 52.67832 I 3 0.32168 46.00000 6.67215 0.00618 52.67832 I 4 0.32168 46.00000 6.67215 0.00618 52.67832 ======================================================================= * Total * 0.00000 139.99994 25.96840 0.03167 166.00000 Natural Population -------------------------------------------------------- Effective Core 138.00000 Core 1.99994 ( 99.9968% of 2) Valence 25.96840 ( 99.8784% of 26) Natural Minimal Basis 165.96833 ( 99.9809% of 166) Natural Rydberg Basis 0.03167 ( 0.0191% of 166) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.82)2p( 4.14)3d( 0.01) I 2 [core]5S( 1.93)5p( 4.74)6p( 0.01) I 3 [core]5S( 1.93)5p( 4.74)6p( 0.01) I 4 [core]5S( 1.93)5p( 4.74)6p( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 165.82829 0.17171 1 3 0 10 0 0 0.07 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 138.00000 Core 1.99994 ( 99.997% of 2) Valence Lewis 25.82836 ( 99.340% of 26) ================== ============================ Total Lewis 165.82829 ( 99.897% of 166) ----------------------------------------------------- Valence non-Lewis 0.15975 ( 0.096% of 166) Rydberg non-Lewis 0.01195 ( 0.007% of 166) ================== ============================ Total non-Lewis 0.17171 ( 0.103% of 166) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99734) BD ( 1) N 1 - I 2 ( 65.18%) 0.8073* N 1 s( 10.13%)p 8.86( 89.72%)d 0.01( 0.15%) 0.0000 0.3182 0.0071 0.0000 0.0000 0.8156 -0.0020 -0.4817 0.0011 0.0000 0.0000 -0.0336 -0.0185 0.0046 ( 34.82%) 0.5901* I 2 s( 4.96%)p19.15( 95.04%) 0.2216 0.0221 0.0000 0.0000 -0.9364 0.0636 0.2623 -0.0241 2. (1.99734) BD ( 1) N 1 - I 3 ( 65.18%) 0.8073* N 1 s( 10.13%)p 8.86( 89.72%)d 0.01( 0.15%) 0.0000 0.3182 0.0071 0.7063 -0.0017 -0.4078 0.0010 -0.4817 0.0011 -0.0160 -0.0291 0.0168 0.0092 0.0046 ( 34.82%) 0.5901* I 3 s( 4.96%)p19.15( 95.04%) 0.2216 0.0221 -0.8110 0.0551 0.4682 -0.0318 0.2623 -0.0241 3. (1.99734) BD ( 1) N 1 - I 4 ( 65.18%) 0.8073* N 1 s( 10.13%)p 8.86( 89.72%)d 0.01( 0.15%) 0.0000 -0.3182 -0.0071 0.7063 -0.0017 0.4078 -0.0010 0.4817 -0.0011 -0.0160 -0.0291 -0.0168 -0.0092 -0.0046 ( 34.82%) 0.5901* I 4 s( 4.96%)p19.15( 95.04%) -0.2216 -0.0221 -0.8110 0.0551 -0.4682 0.0318 -0.2623 0.0241 4. (1.99994) CR ( 1) N 1 s(100.00%) 1.0000 -0.0001 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. (1.99845) LP ( 1) N 1 s( 69.57%)p 0.44( 30.35%)d 0.00( 0.08%) 0.0001 0.8341 -0.0042 0.0000 0.0000 0.0000 0.0000 0.5507 0.0141 0.0000 0.0000 0.0000 0.0000 -0.0283 6. (1.99966) LP ( 1) I 2 s( 75.63%)p 0.32( 24.37%) 0.8696 -0.0019 0.0000 0.0000 0.0682 -0.0102 -0.4889 -0.0018 7. (1.98309) LP ( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 0.0131 0.0000 0.0000 0.0000 0.0000 8. (1.96320) LP ( 3) I 2 s( 19.46%)p 4.14( 80.54%) 0.4411 0.0002 0.0000 0.0000 0.3373 0.0036 0.8316 0.0101 9. (1.99966) LP ( 1) I 3 s( 75.63%)p 0.32( 24.37%) 0.8696 -0.0019 0.0591 -0.0088 -0.0341 0.0051 -0.4889 -0.0018 10. (1.98309) LP ( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.0065 0.8660 0.0113 0.0000 0.0000 11. (1.96320) LP ( 3) I 3 s( 19.46%)p 4.14( 80.54%) 0.4411 0.0002 0.2921 0.0031 -0.1687 -0.0018 0.8316 0.0101 12. (1.99966) LP ( 1) I 4 s( 75.63%)p 0.32( 24.37%) 0.8696 -0.0019 -0.0591 0.0088 -0.0341 0.0051 -0.4889 -0.0018 13. (1.98309) LP ( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 -0.0065 0.8660 0.0113 0.0000 0.0000 14. (1.96320) LP ( 3) I 4 s( 19.46%)p 4.14( 80.54%) 0.4411 0.0002 -0.2921 -0.0031 -0.1687 -0.0018 0.8316 0.0101 15. (0.00130) RY*( 1) N 1 s( 0.00%)p 1.00( 65.21%)d 0.53( 34.79%) 0.0000 0.0000 0.0000 -0.0122 0.8074 0.0000 0.0000 0.0000 0.0000 -0.5895 -0.0178 0.0000 0.0000 0.0000 16. (0.00130) RY*( 2) N 1 s( 0.00%)p 1.00( 65.21%)d 0.53( 34.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 0.8074 0.0000 0.0000 0.0000 0.0000 -0.0178 -0.5895 0.0000 17. (0.00125) RY*( 3) N 1 s( 72.50%)p 0.07( 4.84%)d 0.31( 22.66%) 0.0000 -0.0091 0.8514 0.0000 0.0000 0.0000 0.0000 0.0016 -0.2199 0.0000 0.0000 0.0000 0.0000 -0.4760 18. (0.00045) RY*( 4) N 1 s( 0.00%)p 1.00( 16.63%)d 5.01( 83.37%) 0.0000 0.0000 0.0000 -0.0150 0.4075 0.0000 0.0000 0.0000 0.0000 0.5797 -0.7055 0.0000 0.0000 0.0000 19. (0.00045) RY*( 5) N 1 s( 0.00%)p 1.00( 16.63%)d 5.01( 83.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0150 0.4075 0.0000 0.0000 0.0000 0.0000 -0.7055 0.5797 0.0000 20. (0.00035) RY*( 6) N 1 s( 4.77%)p19.90( 94.87%)d 0.08( 0.36%) 0.0000 -0.0143 0.2179 0.0000 0.0000 0.0000 0.0000 -0.0046 0.9740 0.0000 0.0000 0.0000 0.0000 -0.0600 21. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 18.38%)d 4.44( 81.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0429 0.4266 0.0000 0.0000 0.0000 0.0000 0.7073 0.5620 0.0000 22. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 18.38%)d 4.44( 81.62%) 0.0000 0.0000 0.0000 0.0429 0.4266 0.0000 0.0000 0.0000 0.0000 0.5620 0.7073 0.0000 0.0000 0.0000 23. (0.00001) RY*( 9) N 1 s( 22.76%)p 0.01( 0.34%)d 3.38( 76.90%) 24. (0.00085) RY*( 1) I 2 s( 7.17%)p12.94( 92.83%) -0.0077 0.2677 0.0000 0.0000 0.0665 0.7805 -0.0196 -0.5606 25. (0.00080) RY*( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0131 0.9999 0.0000 0.0000 0.0000 0.0000 26. (0.00047) RY*( 3) I 2 s( 18.89%)p 4.29( 81.11%) -0.0024 0.4346 0.0000 0.0000 0.0134 0.4210 -0.0157 0.7959 27. (0.00001) RY*( 4) I 2 s( 73.89%)p 0.35( 26.11%) 28. (0.00085) RY*( 1) I 3 s( 7.17%)p12.94( 92.83%) -0.0077 0.2677 0.0576 0.6759 -0.0332 -0.3903 -0.0196 -0.5606 29. (0.00080) RY*( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0065 0.5000 -0.0113 0.8660 0.0000 0.0000 30. (0.00047) RY*( 3) I 3 s( 18.89%)p 4.29( 81.11%) -0.0024 0.4346 0.0116 0.3646 -0.0067 -0.2105 -0.0157 0.7959 31. (0.00001) RY*( 4) I 3 s( 73.89%)p 0.35( 26.11%) 32. (0.00085) RY*( 1) I 4 s( 7.17%)p12.94( 92.83%) -0.0077 0.2677 -0.0576 -0.6759 -0.0332 -0.3903 -0.0196 -0.5606 33. (0.00080) RY*( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0065 -0.5000 -0.0113 0.8660 0.0000 0.0000 34. (0.00047) RY*( 3) I 4 s( 18.89%)p 4.29( 81.11%) -0.0024 0.4346 -0.0116 -0.3646 -0.0067 -0.2105 -0.0157 0.7959 35. (0.00001) RY*( 4) I 4 s( 73.89%)p 0.35( 26.11%) 36. (0.05325) BD*( 1) N 1 - I 2 ( 34.82%) 0.5901* N 1 s( 10.13%)p 8.86( 89.72%)d 0.01( 0.15%) 0.0000 -0.3182 -0.0071 0.0000 0.0000 -0.8156 0.0020 0.4817 -0.0011 0.0000 0.0000 0.0336 0.0185 -0.0046 ( 65.18%) -0.8073* I 2 s( 4.96%)p19.15( 95.04%) -0.2216 -0.0221 0.0000 0.0000 0.9364 -0.0636 -0.2623 0.0241 37. (0.05325) BD*( 1) N 1 - I 3 ( 34.82%) 0.5901* N 1 s( 10.13%)p 8.86( 89.72%)d 0.01( 0.15%) 0.0000 -0.3182 -0.0071 -0.7063 0.0017 0.4078 -0.0010 0.4817 -0.0011 0.0160 0.0291 -0.0168 -0.0092 -0.0046 ( 65.18%) -0.8073* I 3 s( 4.96%)p19.15( 95.04%) -0.2216 -0.0221 0.8110 -0.0551 -0.4682 0.0318 -0.2623 0.0241 38. (0.05325) BD*( 1) N 1 - I 4 ( 34.82%) 0.5901* N 1 s( 10.13%)p 8.86( 89.72%)d 0.01( 0.15%) 0.0000 0.3182 0.0071 -0.7063 0.0017 -0.4078 0.0010 -0.4817 0.0011 0.0160 0.0291 0.0168 0.0092 0.0046 ( 65.18%) -0.8073* I 4 s( 4.96%)p19.15( 95.04%) 0.2216 0.0221 0.8110 -0.0551 0.4682 -0.0318 0.2623 -0.0241 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 2 108.2 90.0 120.6 90.0 12.4 74.7 270.0 2.9 2. BD ( 1) N 1 - I 3 108.2 330.0 120.6 330.0 12.4 74.7 150.0 2.9 3. BD ( 1) N 1 - I 4 108.2 210.0 120.6 210.0 12.4 74.7 30.0 2.9 5. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 7. LP ( 2) I 2 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 3) I 2 -- -- 22.1 90.0 -- -- -- -- 10. LP ( 2) I 3 -- -- 90.0 60.0 -- -- -- -- 11. LP ( 3) I 3 -- -- 22.1 330.0 -- -- -- -- 13. LP ( 2) I 4 -- -- 90.0 120.0 -- -- -- -- 14. LP ( 3) I 4 -- -- 22.1 210.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 7. LP ( 2) I 2 / 15. RY*( 1) N 1 0.53 1.33 0.024 7. LP ( 2) I 2 / 37. BD*( 1) N 1 - I 3 1.09 0.23 0.014 7. LP ( 2) I 2 / 38. BD*( 1) N 1 - I 4 1.09 0.23 0.014 8. LP ( 3) I 2 / 37. BD*( 1) N 1 - I 3 2.18 0.30 0.023 8. LP ( 3) I 2 / 38. BD*( 1) N 1 - I 4 2.18 0.30 0.023 10. LP ( 2) I 3 / 36. BD*( 1) N 1 - I 2 1.09 0.23 0.014 10. LP ( 2) I 3 / 38. BD*( 1) N 1 - I 4 1.09 0.23 0.014 11. LP ( 3) I 3 / 36. BD*( 1) N 1 - I 2 2.18 0.30 0.023 11. LP ( 3) I 3 / 38. BD*( 1) N 1 - I 4 2.18 0.30 0.023 13. LP ( 2) I 4 / 36. BD*( 1) N 1 - I 2 1.09 0.23 0.014 13. LP ( 2) I 4 / 37. BD*( 1) N 1 - I 3 1.09 0.23 0.014 14. LP ( 3) I 4 / 36. BD*( 1) N 1 - I 2 2.18 0.30 0.023 14. LP ( 3) I 4 / 37. BD*( 1) N 1 - I 3 2.18 0.30 0.023 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (I3N) 1. BD ( 1) N 1 - I 2 1.99734 -0.54101 2. BD ( 1) N 1 - I 3 1.99734 -0.54101 3. BD ( 1) N 1 - I 4 1.99734 -0.54101 4. CR ( 1) N 1 1.99994 -14.36176 5. LP ( 1) N 1 1.99845 -0.61982 6. LP ( 1) I 2 1.99966 -0.58219 7. LP ( 2) I 2 1.98309 -0.29237 37(v),38(v),15(v) 8. LP ( 3) I 2 1.96320 -0.35946 37(v),38(v) 9. LP ( 1) I 3 1.99966 -0.58219 10. LP ( 2) I 3 1.98309 -0.29237 36(v),38(v) 11. LP ( 3) I 3 1.96320 -0.35946 36(v),38(v) 12. LP ( 1) I 4 1.99966 -0.58219 13. LP ( 2) I 4 1.98309 -0.29237 36(v),37(v) 14. LP ( 3) I 4 1.96320 -0.35946 36(v),37(v) 15. RY*( 1) N 1 0.00130 1.03670 16. RY*( 2) N 1 0.00130 1.03670 17. RY*( 3) N 1 0.00125 1.10495 18. RY*( 4) N 1 0.00045 1.49397 19. RY*( 5) N 1 0.00045 1.49397 20. RY*( 6) N 1 0.00035 0.69853 21. RY*( 7) N 1 0.00022 1.60841 22. RY*( 8) N 1 0.00022 1.60841 23. RY*( 9) N 1 0.00001 1.56890 24. RY*( 1) I 2 0.00085 1.40086 25. RY*( 2) I 2 0.00080 0.41446 26. RY*( 3) I 2 0.00047 2.29577 27. RY*( 4) I 2 0.00001 6.62455 28. RY*( 1) I 3 0.00085 1.40086 29. RY*( 2) I 3 0.00080 0.41446 30. RY*( 3) I 3 0.00047 2.29577 31. RY*( 4) I 3 0.00001 6.62455 32. RY*( 1) I 4 0.00085 1.40086 33. RY*( 2) I 4 0.00080 0.41446 34. RY*( 3) I 4 0.00047 2.29577 35. RY*( 4) I 4 0.00001 6.62455 36. BD*( 1) N 1 - I 2 0.05325 -0.06368 37. BD*( 1) N 1 - I 3 0.05325 -0.06368 38. BD*( 1) N 1 - I 4 0.05325 -0.06368 ------------------------------- Total Lewis 165.82829 ( 99.8966%) Valence non-Lewis 0.15975 ( 0.0962%) Rydberg non-Lewis 0.01195 ( 0.0072%) ------------------------------- 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 0.009833975 2 53 -0.018188187 -0.010500955 -0.003277992 3 53 0.000000000 0.021001910 -0.003277992 4 53 0.018188187 -0.010500955 -0.003277992 ------------------------------------------------------------------- Cartesian Forces: Max 0.021001910 RMS 0.011000695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020974498 RMS 0.014789465 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 -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.13846 R2 0.00000 0.13846 R3 0.00000 0.00000 0.13846 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 --- 0.07100 0.13846 0.13846 0.13846 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-1.09641209D-02 EMin= 7.10001199D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.13585212 RMS(Int)= 0.00387316 Iteration 2 RMS(Cart)= 0.00306813 RMS(Int)= 0.00281572 Iteration 3 RMS(Cart)= 0.00002914 RMS(Int)= 0.00281566 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00281566 ClnCor: largest displacement from symmetrization is 5.58D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97715 0.02097 0.00000 0.14037 0.13870 4.11585 R2 3.97715 0.02097 0.00000 0.14037 0.13870 4.11585 R3 3.97715 0.02097 0.00000 0.14037 0.13870 4.11585 A1 1.93213 0.00077 0.00000 0.04676 0.04539 1.97753 A2 1.93213 0.00695 0.00000 0.05059 0.04539 1.97753 A3 1.93213 0.00695 0.00000 0.05059 0.04539 1.97753 D1 2.14940 0.01068 0.00000 0.13035 0.13499 2.28439 Item Value Threshold Converged? Maximum Force 0.020974 0.000450 NO RMS Force 0.014789 0.000300 NO Maximum Displacement 0.192065 0.001800 NO RMS Displacement 0.135835 0.001200 NO Predicted change in Energy=-6.046340D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.567241 2 53 0 -1.819396 -1.050429 -0.007339 3 53 0 0.000000 2.100858 -0.007339 4 53 0 1.819396 -1.050429 -0.007339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.178014 0.000000 3 I 2.178014 3.638793 0.000000 4 I 2.178014 3.638793 3.638793 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 0.550350 2 53 0 0.000000 2.100858 -0.024229 3 53 0 1.819396 -1.050429 -0.024229 4 53 0 -1.819396 -1.050429 -0.024229 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5983712 0.5983712 0.3007735 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 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 57.0932953379 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= 8.57D-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: "\\icnas1.cc.ic.ac.uk\ag7017\year2complab\ALEXGS_Ni3_pointgroup_2.chk" 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 (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.05D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1161146. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -88.8074840012 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.3932 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 0.009465780 2 53 0.002159665 0.001246883 -0.003155260 3 53 0.000000000 -0.002493767 -0.003155260 4 53 -0.002159665 0.001246883 -0.003155260 ------------------------------------------------------------------- Cartesian Forces: Max 0.009465780 RMS 0.003392696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012563302 RMS 0.005969150 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.43D-03 DEPred=-6.05D-03 R= 5.67D-01 TightC=F SS= 1.41D+00 RLast= 2.87D-01 DXNew= 5.0454D-01 8.5967D-01 Trust test= 5.67D-01 RLast= 2.87D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.13683 R2 -0.00162 0.13683 R3 -0.00162 -0.00162 0.13683 A1 -0.02112 -0.02112 -0.02112 0.23663 A2 -0.00078 -0.00078 -0.00078 -0.01247 0.24965 A3 -0.00078 -0.00078 -0.00078 -0.01247 -0.00035 D1 0.03740 0.03740 0.03740 0.00132 0.02229 A3 D1 A3 0.24965 D1 0.02229 0.04149 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06690 0.13846 0.13846 0.15449 0.25000 Eigenvalues --- 0.27062 RFO step: Lambda=-1.48635452D-03 EMin= 6.68974349D-02 Quartic linear search produced a step of -0.25566. Iteration 1 RMS(Cart)= 0.07327108 RMS(Int)= 0.00423994 Iteration 2 RMS(Cart)= 0.00407890 RMS(Int)= 0.00208773 Iteration 3 RMS(Cart)= 0.00000400 RMS(Int)= 0.00208772 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00208772 ClnCor: largest displacement from symmetrization is 3.75D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11585 -0.00157 -0.03546 0.04778 0.01123 4.12708 R2 4.11585 -0.00157 -0.03546 0.04778 0.01123 4.12708 R3 4.11585 -0.00157 -0.03546 0.04778 0.01123 4.12708 A1 1.97753 -0.00023 -0.01160 -0.03306 -0.04614 1.93138 A2 1.97753 -0.00648 -0.01160 -0.03118 -0.04614 1.93138 A3 1.97753 -0.00648 -0.01160 -0.03118 -0.04614 1.93138 D1 2.28439 -0.01256 -0.03451 -0.10640 -0.13700 2.14739 Item Value Threshold Converged? Maximum Force 0.012563 0.000450 NO RMS Force 0.005969 0.000300 NO Maximum Displacement 0.155043 0.001800 NO RMS Displacement 0.075427 0.001200 NO Predicted change in Energy=-9.803963D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.649286 2 53 0 -1.796178 -1.037024 -0.034811 3 53 0 0.000000 2.074048 -0.034811 4 53 0 1.796178 -1.037024 -0.034811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183956 0.000000 3 I 2.183956 3.592356 0.000000 4 I 2.183956 3.592356 3.592356 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 0.655250 2 53 0 0.000000 2.074048 -0.028847 3 53 0 1.796178 -1.037024 -0.028847 4 53 0 -1.796178 -1.037024 -0.028847 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6124716 0.6124716 0.3085997 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 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 57.2724712927 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= 8.46D-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: "\\icnas1.cc.ic.ac.uk\ag7017\year2complab\ALEXGS_Ni3_pointgroup_2.chk" 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 (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.05D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1161146. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -88.8085824433 A.U. after 14 cycles NFock= 14 Conv=0.30D-09 -V/T= 2.3932 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 -0.000629922 2 53 -0.000262636 -0.000151633 0.000209974 3 53 0.000000000 0.000303266 0.000209974 4 53 0.000262636 -0.000151633 0.000209974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000629922 RMS 0.000259001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000945295 RMS 0.000508177 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.10D-03 DEPred=-9.80D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 8.4853D-01 4.7938D-01 Trust test= 1.12D+00 RLast= 1.60D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.13675 R2 -0.00171 0.13675 R3 -0.00171 -0.00171 0.13675 A1 -0.01092 -0.01092 -0.01092 0.17178 A2 0.00342 0.00342 0.00342 -0.07981 0.18944 A3 0.00342 0.00342 0.00342 -0.07981 -0.06056 D1 0.02541 0.02541 0.02541 -0.00457 0.03615 A3 D1 A3 0.18944 D1 0.03615 0.08204 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07816 0.13846 0.13846 0.14789 0.25000 Eigenvalues --- 0.25821 RFO step: Lambda=-3.28584072D-07 EMin= 7.81566466D-02 Quartic linear search produced a step of -0.06624. Iteration 1 RMS(Cart)= 0.00523529 RMS(Int)= 0.00017410 Iteration 2 RMS(Cart)= 0.00001577 RMS(Int)= 0.00017338 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017338 ClnCor: largest displacement from symmetrization is 3.92D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12708 0.00022 -0.00074 0.00087 0.00001 4.12709 R2 4.12708 0.00022 -0.00074 0.00087 0.00001 4.12709 R3 4.12708 0.00022 -0.00074 0.00087 0.00001 4.12709 A1 1.93138 0.00007 0.00306 -0.00040 0.00320 1.93458 A2 1.93138 0.00062 0.00306 0.00011 0.00320 1.93458 A3 1.93138 0.00062 0.00306 0.00011 0.00320 1.93458 D1 2.14739 0.00095 0.00908 -0.00035 0.00859 2.15598 Item Value Threshold Converged? Maximum Force 0.000945 0.000450 NO RMS Force 0.000508 0.000300 NO Maximum Displacement 0.009925 0.001800 NO RMS Displacement 0.005174 0.001200 NO Predicted change in Energy=-6.835873D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.644033 2 53 0 -1.798167 -1.038172 -0.033075 3 53 0 0.000000 2.076345 -0.033075 4 53 0 1.798167 -1.038172 -0.033075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183960 0.000000 3 I 2.183960 3.596335 0.000000 4 I 2.183960 3.596335 3.596335 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 0.648555 2 53 0 0.000000 2.076345 -0.028553 3 53 0 1.798167 -1.038172 -0.028553 4 53 0 -1.798167 -1.038172 -0.028553 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6112223 0.6112223 0.3079172 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 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 57.2484320487 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: "\\icnas1.cc.ic.ac.uk\ag7017\year2complab\ALEXGS_Ni3_pointgroup_2.chk" 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 (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=1161146. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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. SCF Done: E(RB3LYP) = -88.8085885705 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.3932 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 -0.000001265 2 53 0.000001305 0.000000753 0.000000422 3 53 0.000000000 -0.000001506 0.000000422 4 53 -0.000001305 0.000000753 0.000000422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001506 RMS 0.000000863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001563 RMS 0.000001029 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.13D-06 DEPred=-6.84D-06 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 1.02D-02 DXNew= 8.4853D-01 3.0661D-02 Trust test= 8.96D-01 RLast= 1.02D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.13646 R2 -0.00199 0.13646 R3 -0.00199 -0.00199 0.13646 A1 0.00163 0.00163 0.00163 0.16925 A2 0.01263 0.01263 0.01263 -0.07776 0.19971 A3 0.01263 0.01263 0.01263 -0.07776 -0.05029 D1 0.01590 0.01590 0.01590 0.00289 0.04511 A3 D1 A3 0.19971 D1 0.04511 0.07536 ITU= 1 1 1 0 Eigenvalues --- 0.08259 0.13846 0.13846 0.14808 0.25000 Eigenvalues --- 0.27228 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.99977 0.00023 Iteration 1 RMS(Cart)= 0.00000730 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.83D-07 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12709 0.00000 0.00000 -0.00001 -0.00001 4.12707 R2 4.12709 0.00000 0.00000 -0.00001 -0.00001 4.12707 R3 4.12709 0.00000 0.00000 -0.00001 -0.00001 4.12707 A1 1.93458 0.00000 0.00000 0.00000 0.00000 1.93458 A2 1.93458 0.00000 0.00000 0.00000 0.00000 1.93458 A3 1.93458 0.00000 0.00000 0.00000 0.00000 1.93458 D1 2.15598 0.00000 0.00000 0.00001 0.00000 2.15598 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000010 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-2.883030D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.184 -DE/DX = 0.0 ! ! R2 R(1,3) 2.184 -DE/DX = 0.0 ! ! R3 R(1,4) 2.184 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.8435 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.8435 -DE/DX = 0.0 ! ! A3 A(3,1,4) 110.8435 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 123.5285 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.644033 2 53 0 -1.798167 -1.038172 -0.033075 3 53 0 0.000000 2.076345 -0.033075 4 53 0 1.798167 -1.038172 -0.033075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183960 0.000000 3 I 2.183960 3.596335 0.000000 4 I 2.183960 3.596335 3.596335 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 0.648555 2 53 0 0.000000 2.076345 -0.028553 3 53 0 1.798167 -1.038172 -0.028553 4 53 0 -1.798167 -1.038172 -0.028553 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6112223 0.6112223 0.3079172 ********************************************************************** 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 -- -14.47095 -0.87765 -0.70074 -0.70074 -0.63515 Alpha occ. eigenvalues -- -0.42272 -0.42272 -0.37571 -0.30236 -0.30236 Alpha occ. eigenvalues -- -0.28095 -0.28095 -0.26770 -0.25781 Alpha virt. eigenvalues -- -0.16906 -0.09076 -0.09076 0.34123 0.34667 Alpha virt. eigenvalues -- 0.34667 0.36521 0.36521 0.36912 0.40341 Alpha virt. eigenvalues -- 0.40341 0.44570 0.69019 0.78028 0.78028 Alpha virt. eigenvalues -- 0.99442 1.62987 1.62987 1.67658 1.70547 Alpha virt. eigenvalues -- 1.70547 8.59230 10.07956 10.07956 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.535237 0.076262 0.076262 0.076262 2 I 0.076262 6.778434 -0.054685 -0.054685 3 I 0.076262 -0.054685 6.778434 -0.054685 4 I 0.076262 -0.054685 -0.054685 6.778434 Mulliken charges: 1 1 N -0.764024 2 I 0.254675 3 I 0.254675 4 I 0.254675 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.764024 2 I 0.254675 3 I 0.254675 4 I 0.254675 Electronic spatial extent (au): = 476.3332 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3105 Tot= 1.3105 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5813 YY= -61.5813 ZZ= -68.4373 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2853 YY= 2.2853 ZZ= -4.5707 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 17.0139 ZZZ= -7.7832 XYY= 0.0000 XXY= -17.0139 XXZ= -7.7465 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7465 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -804.7544 YYYY= -804.7544 ZZZZ= -131.6523 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -10.0315 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -268.2515 XXZZ= -171.5244 YYZZ= -171.5244 XXYZ= 10.0315 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.724843204871D+01 E-N=-3.074224301441D+02 KE= 6.374318946549D+01 Symmetry A' KE= 5.774080050600D+01 Symmetry A" KE= 6.002388959497D+00 ******************************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: alexgs_ni3_pointgroup 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 -14.38237 2 N 1 S Val( 2S) 1.86236 -0.81123 3 N 1 S Ryd( 3S) 0.00132 1.02250 4 N 1 px Val( 2p) 1.24601 -0.31495 5 N 1 px Ryd( 3p) 0.00087 0.80450 6 N 1 py Val( 2p) 1.24601 -0.31495 7 N 1 py Ryd( 3p) 0.00087 0.80450 8 N 1 pz Val( 2p) 1.47455 -0.30503 9 N 1 pz Ryd( 3p) 0.00063 0.67034 10 N 1 dxy Ryd( 3d) 0.00102 1.65394 11 N 1 dxz Ryd( 3d) 0.00188 1.65360 12 N 1 dyz Ryd( 3d) 0.00188 1.65360 13 N 1 dx2y2 Ryd( 3d) 0.00102 1.65394 14 N 1 dz2 Ryd( 3d) 0.00135 1.65930 15 I 2 S Val( 5S) 1.94412 -0.66387 16 I 2 S Ryd( 6S) 0.00026 9.44894 17 I 2 px Val( 5p) 1.98220 -0.29146 18 I 2 px Ryd( 6p) 0.00080 0.41281 19 I 2 py Val( 5p) 0.89766 -0.24875 20 I 2 py Ryd( 6p) 0.00261 0.45034 21 I 2 pz Val( 5p) 1.89160 -0.28441 22 I 2 pz Ryd( 6p) 0.00084 0.38765 23 I 3 S Val( 5S) 1.94412 -0.66387 24 I 3 S Ryd( 6S) 0.00026 9.44894 25 I 3 px Val( 5p) 1.16880 -0.25943 26 I 3 px Ryd( 6p) 0.00216 0.44095 27 I 3 py Val( 5p) 1.71107 -0.28079 28 I 3 py Ryd( 6p) 0.00125 0.42219 29 I 3 pz Val( 5p) 1.89160 -0.28441 30 I 3 pz Ryd( 6p) 0.00084 0.38765 31 I 4 S Val( 5S) 1.94412 -0.66387 32 I 4 S Ryd( 6S) 0.00026 9.44894 33 I 4 px Val( 5p) 1.16880 -0.25943 34 I 4 px Ryd( 6p) 0.00216 0.44095 35 I 4 py Val( 5p) 1.71107 -0.28079 36 I 4 py Ryd( 6p) 0.00125 0.42219 37 I 4 pz Val( 5p) 1.89160 -0.28441 38 I 4 pz Ryd( 6p) 0.00084 0.38765 [138 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.83973 1.99995 5.82894 0.01083 7.83973 I 2 0.27991 46.00000 6.71559 0.00450 52.72009 I 3 0.27991 46.00000 6.71559 0.00450 52.72009 I 4 0.27991 46.00000 6.71559 0.00450 52.72009 ======================================================================= * Total * 0.00000 139.99995 25.97572 0.02433 166.00000 Natural Population -------------------------------------------------------- Effective Core 138.00000 Core 1.99995 ( 99.9976% of 2) Valence 25.97572 ( 99.9066% of 26) Natural Minimal Basis 165.97567 ( 99.9853% of 166) Natural Rydberg Basis 0.02433 ( 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) 1.90 165.80444 0.19556 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 25.80448 ( 99.248% of 26) ================== ============================ Total Lewis 165.80444 ( 99.882% of 166) ----------------------------------------------------- Valence non-Lewis 0.18614 ( 0.112% of 166) Rydberg non-Lewis 0.00942 ( 0.006% of 166) ================== ============================ Total non-Lewis 0.19556 ( 0.118% of 166) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99850) BD ( 1) N 1 - I 2 ( 62.83%) 0.7926* N 1 s( 6.88%)p13.51( 92.99%)d 0.02( 0.12%) 0.0000 0.2622 0.0104 0.0000 0.0000 0.8157 -0.0023 -0.5143 -0.0015 0.0000 0.0000 -0.0303 -0.0173 0.0053 ( 37.17%) 0.6097* I 2 s( 4.11%)p23.31( 95.89%) 0.2022 0.0156 0.0000 0.0000 -0.9468 0.0535 0.2431 -0.0220 2. (1.99850) BD ( 1) N 1 - I 3 ( 62.83%) 0.7926* N 1 s( 6.88%)p13.51( 92.99%)d 0.02( 0.12%) 0.0000 0.2622 0.0104 0.7065 -0.0020 -0.4079 0.0012 -0.5143 -0.0015 -0.0150 -0.0263 0.0152 0.0086 0.0053 ( 37.17%) 0.6097* I 3 s( 4.11%)p23.31( 95.89%) 0.2022 0.0156 -0.8200 0.0464 0.4734 -0.0268 0.2431 -0.0220 3. (1.99850) BD ( 1) N 1 - I 4 ( 62.83%) 0.7926* N 1 s( 6.88%)p13.51( 92.99%)d 0.02( 0.12%) 0.0000 -0.2622 -0.0104 0.7065 -0.0020 0.4079 -0.0012 0.5143 0.0015 -0.0150 -0.0263 -0.0152 -0.0086 -0.0053 ( 37.17%) 0.6097* I 4 s( 4.11%)p23.31( 95.89%) -0.2022 -0.0156 -0.8200 0.0464 -0.4734 0.0268 -0.2431 0.0220 4. (1.99995) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99889) LP ( 1) N 1 s( 79.35%)p 0.26( 20.61%)d 0.00( 0.05%) 0.0000 0.8908 -0.0047 0.0000 0.0000 0.0000 0.0000 0.4538 0.0118 0.0000 0.0000 0.0000 0.0000 -0.0214 6. (1.99963) LP ( 1) I 2 s( 83.36%)p 0.20( 16.64%) 0.9130 -0.0014 0.0000 0.0000 0.0926 -0.0077 -0.3972 -0.0009 7. (1.98248) LP ( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 0.0118 0.0000 0.0000 0.0000 0.0000 8. (1.95459) LP ( 3) I 2 s( 12.55%)p 6.97( 87.45%) 0.3543 0.0005 0.0000 0.0000 0.3028 0.0045 0.8847 0.0089 9. (1.99963) LP ( 1) I 3 s( 83.36%)p 0.20( 16.64%) 0.9130 -0.0014 0.0802 -0.0066 -0.0463 0.0038 -0.3972 -0.0009 10. (1.98248) LP ( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.0059 0.8660 0.0102 0.0000 0.0000 11. (1.95459) LP ( 3) I 3 s( 12.55%)p 6.97( 87.45%) 0.3543 0.0005 0.2623 0.0039 -0.1514 -0.0022 0.8847 0.0089 12. (1.99963) LP ( 1) I 4 s( 83.36%)p 0.20( 16.64%) 0.9130 -0.0014 -0.0802 0.0066 -0.0463 0.0038 -0.3972 -0.0009 13. (1.98248) LP ( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 -0.0059 0.8660 0.0102 0.0000 0.0000 14. (1.95459) LP ( 3) I 4 s( 12.55%)p 6.97( 87.45%) 0.3543 0.0005 -0.2623 -0.0039 -0.1514 -0.0022 0.8847 0.0089 15. (0.00136) RY*( 1) N 1 s( 76.48%)p 0.05( 3.80%)d 0.26( 19.73%) 0.0000 -0.0083 0.8745 0.0000 0.0000 0.0000 0.0000 0.0095 -0.1946 0.0000 0.0000 0.0000 0.0000 -0.4441 16. (0.00104) RY*( 2) N 1 s( 0.00%)p 1.00( 71.94%)d 0.39( 28.06%) 0.0000 0.0000 0.0000 -0.0093 0.8481 0.0000 0.0000 0.0000 0.0000 -0.5296 -0.0130 0.0000 0.0000 0.0000 17. (0.00104) RY*( 3) N 1 s( 0.00%)p 1.00( 71.94%)d 0.39( 28.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0093 0.8481 0.0000 0.0000 0.0000 0.0000 -0.0130 -0.5296 0.0000 18. (0.00037) RY*( 4) N 1 s( 0.00%)p 1.00( 20.29%)d 3.93( 79.71%) 0.0000 0.0000 0.0000 -0.0021 0.4504 0.0000 0.0000 0.0000 0.0000 0.7338 -0.5085 0.0000 0.0000 0.0000 19. (0.00037) RY*( 5) N 1 s( 0.00%)p 1.00( 20.29%)d 3.93( 79.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.4504 0.0000 0.0000 0.0000 0.0000 -0.5085 0.7338 0.0000 20. (0.00031) RY*( 6) N 1 s( 3.03%)p31.80( 96.20%)d 0.26( 0.77%) 0.0000 -0.0112 0.1736 0.0000 0.0000 0.0000 0.0000 -0.0060 0.9808 0.0000 0.0000 0.0000 0.0000 -0.0879 21. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 7.96%)d11.57( 92.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0418 0.2790 0.0000 0.0000 0.0000 0.0000 0.8601 0.4249 0.0000 22. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 7.96%)d11.57( 92.04%) 0.0000 0.0000 0.0000 0.0418 0.2790 0.0000 0.0000 0.0000 0.0000 0.4249 0.8601 0.0000 0.0000 0.0000 23. (0.00000) RY*( 9) N 1 s( 20.49%)p 0.00( 0.06%)d 3.88( 79.45%) 24. (0.00070) RY*( 1) I 2 s( 8.19%)p11.22( 91.81%) -0.0062 0.2861 0.0000 0.0000 0.0573 0.8736 -0.0178 -0.3892 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( 17.07%)p 4.86( 82.93%) -0.0004 0.4131 0.0000 0.0000 -0.0017 0.2542 -0.0096 0.8744 27. (0.00001) RY*( 4) I 2 s( 74.73%)p 0.34( 25.27%) 28. (0.00070) RY*( 1) I 3 s( 8.19%)p11.22( 91.81%) -0.0062 0.2861 0.0496 0.7565 -0.0286 -0.4368 -0.0178 -0.3892 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( 17.07%)p 4.86( 82.93%) -0.0004 0.4131 -0.0015 0.2201 0.0008 -0.1271 -0.0096 0.8744 31. (0.00001) RY*( 4) I 3 s( 74.73%)p 0.34( 25.27%) 32. (0.00070) RY*( 1) I 4 s( 8.19%)p11.22( 91.81%) -0.0062 0.2861 -0.0496 -0.7565 -0.0286 -0.4368 -0.0178 -0.3892 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( 17.07%)p 4.86( 82.93%) -0.0004 0.4131 0.0015 -0.2201 0.0008 -0.1271 -0.0096 0.8744 35. (0.00001) RY*( 4) I 4 s( 74.73%)p 0.34( 25.27%) 36. (0.06205) BD*( 1) N 1 - I 2 ( 37.17%) 0.6097* N 1 s( 6.88%)p13.51( 92.99%)d 0.02( 0.12%) 0.0000 -0.2622 -0.0104 0.0000 0.0000 -0.8157 0.0023 0.5143 0.0015 0.0000 0.0000 0.0303 0.0173 -0.0053 ( 62.83%) -0.7926* I 2 s( 4.11%)p23.31( 95.89%) -0.2022 -0.0156 0.0000 0.0000 0.9468 -0.0535 -0.2431 0.0220 37. (0.06205) BD*( 1) N 1 - I 3 ( 37.17%) 0.6097* N 1 s( 6.88%)p13.51( 92.99%)d 0.02( 0.12%) 0.0000 -0.2622 -0.0104 -0.7065 0.0020 0.4079 -0.0012 0.5143 0.0015 0.0150 0.0263 -0.0152 -0.0086 -0.0053 ( 62.83%) -0.7926* I 3 s( 4.11%)p23.31( 95.89%) -0.2022 -0.0156 0.8200 -0.0464 -0.4734 0.0268 -0.2431 0.0220 38. (0.06205) BD*( 1) N 1 - I 4 ( 37.17%) 0.6097* N 1 s( 6.88%)p13.51( 92.99%)d 0.02( 0.12%) 0.0000 0.2622 0.0104 -0.7065 0.0020 -0.4079 0.0012 -0.5143 -0.0015 0.0150 0.0263 0.0152 0.0086 0.0053 ( 62.83%) -0.7926* I 4 s( 4.11%)p23.31( 95.89%) 0.2022 0.0156 0.8200 -0.0464 0.4734 -0.0268 0.2431 -0.0220 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - I 2 108.1 90.0 122.4 90.0 14.3 76.1 270.0 4.2 2. BD ( 1) N 1 - I 3 108.1 330.0 122.4 330.0 14.3 76.1 150.0 4.2 3. BD ( 1) N 1 - I 4 108.1 210.0 122.4 210.0 14.3 76.1 30.0 4.2 7. LP ( 2) I 2 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 3) I 2 -- -- 19.0 90.0 -- -- -- -- 10. LP ( 2) I 3 -- -- 90.0 60.0 -- -- -- -- 11. LP ( 3) I 3 -- -- 19.0 330.0 -- -- -- -- 13. LP ( 2) I 4 -- -- 90.0 120.0 -- -- -- -- 14. LP ( 3) I 4 -- -- 19.0 210.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 7. LP ( 2) I 2 / 37. BD*( 1) N 1 - I 3 1.10 0.20 0.013 7. LP ( 2) I 2 / 38. BD*( 1) N 1 - I 4 1.10 0.20 0.013 8. LP ( 3) I 2 / 37. BD*( 1) N 1 - I 3 2.33 0.24 0.021 8. LP ( 3) I 2 / 38. BD*( 1) N 1 - I 4 2.33 0.24 0.021 10. LP ( 2) I 3 / 36. BD*( 1) N 1 - I 2 1.10 0.20 0.013 10. LP ( 2) I 3 / 38. BD*( 1) N 1 - I 4 1.10 0.20 0.013 11. LP ( 3) I 3 / 36. BD*( 1) N 1 - I 2 2.33 0.24 0.021 11. LP ( 3) I 3 / 38. BD*( 1) N 1 - I 4 2.33 0.24 0.021 13. LP ( 2) I 4 / 36. BD*( 1) N 1 - I 2 1.10 0.20 0.013 13. LP ( 2) I 4 / 37. BD*( 1) N 1 - I 3 1.10 0.20 0.013 14. LP ( 3) I 4 / 36. BD*( 1) N 1 - I 2 2.33 0.24 0.021 14. LP ( 3) I 4 / 37. BD*( 1) N 1 - I 3 2.33 0.24 0.021 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (I3N) 1. BD ( 1) N 1 - I 2 1.99850 -0.49956 2. BD ( 1) N 1 - I 3 1.99850 -0.49956 3. BD ( 1) N 1 - I 4 1.99850 -0.49956 4. CR ( 1) N 1 1.99995 -14.38228 5. LP ( 1) N 1 1.99889 -0.67878 6. LP ( 1) I 2 1.99963 -0.61220 7. LP ( 2) I 2 1.98248 -0.29156 37(v),38(v) 8. LP ( 3) I 2 1.95459 -0.33433 37(v),38(v) 9. LP ( 1) I 3 1.99963 -0.61220 10. LP ( 2) I 3 1.98248 -0.29156 36(v),38(v) 11. LP ( 3) I 3 1.95459 -0.33433 36(v),38(v) 12. LP ( 1) I 4 1.99963 -0.61220 13. LP ( 2) I 4 1.98248 -0.29156 36(v),37(v) 14. LP ( 3) I 4 1.95459 -0.33433 36(v),37(v) 15. RY*( 1) N 1 0.00136 1.09058 16. RY*( 2) N 1 0.00104 0.98222 17. RY*( 3) N 1 0.00104 0.98222 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 0.68871 21. RY*( 7) N 1 0.00022 1.64427 22. RY*( 8) N 1 0.00022 1.64427 23. RY*( 9) N 1 0.00000 1.57275 24. RY*( 1) I 2 0.00070 1.52658 25. RY*( 2) I 2 0.00052 0.41291 26. RY*( 3) I 2 0.00026 1.98964 27. RY*( 4) I 2 0.00001 6.75892 28. RY*( 1) I 3 0.00070 1.52658 29. RY*( 2) I 3 0.00052 0.41291 30. RY*( 3) I 3 0.00026 1.98964 31. RY*( 4) I 3 0.00001 6.75892 32. RY*( 1) I 4 0.00070 1.52658 33. RY*( 2) I 4 0.00052 0.41291 34. RY*( 3) I 4 0.00026 1.98964 35. RY*( 4) I 4 0.00001 6.75892 36. BD*( 1) N 1 - I 2 0.06205 -0.09546 37. BD*( 1) N 1 - I 3 0.06205 -0.09546 38. BD*( 1) N 1 - I 4 0.06205 -0.09546 ------------------------------- Total Lewis 165.80444 ( 99.8822%) Valence non-Lewis 0.18614 ( 0.1121%) Rydberg non-Lewis 0.00942 ( 0.0057%) ------------------------------- Total unit 1 166.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-008|FOpt|RB3LYP|Gen|I3N1|AG7017|16-May- 2019|0||# opt b3lyp/gen pop=nbo geom=connectivity gfinput pseudo=read| |alexgs_ni3_pointgroup||0,1|N,0.,0.,0.6440332687|I,-1.7981674622,-1.03 81724679,-0.0330745428|I,0.0000000004,2.0763449365,-0.0330745428|I,1.7 981674618,-1.0381724686,-0.0330745428||Version=EM64W-G09RevD.01|State= 1-A1|HF=-88.8085886|RMSD=8.966e-009|RMSF=8.632e-007|Dipole=0.,0.,-0.51 56071|Quadrupole=1.6990926,1.6990926,-3.3981853,0.,0.,0.|PG=C03V [C3(N 1),3SGV(I1)]||@ MEN HAVE BECOME THE TOOLS OF THEIR TOOLS... THOREAU Job cpu time: 0 days 0 hours 1 minutes 0.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 19:40:07 2019.