Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10368. 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 01-May-2019 ****************************************** %chk=H:\yr2inorganiclab\NI3\LAZARUS_NI3_OPT.chk Default route: MaxDisk=10GB ------------------------------------------------------------- # opt b3lyp/gen pop=nbo geom=connectivity pseudo=read gfinput ------------------------------------------------------------- 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; ------------- NH3 FREQUENCY ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.11923 I 1.6185 -0.93444 -0.67333 I 0. 1.86889 -0.67333 I -1.6185 -0.93444 -0.67333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.03 estimate D2E/DX2 ! ! R2 R(1,3) 2.03 estimate D2E/DX2 ! ! R3 R(1,4) 2.03 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.7446 estimate D2E/DX2 ! ! A2 A(2,1,4) 105.7445 estimate D2E/DX2 ! ! A3 A(3,1,4) 105.7446 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -111.8637 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 0.119234 2 53 0 1.618502 -0.934444 -0.673334 3 53 0 0.000000 1.868886 -0.673334 4 53 0 -1.618502 -0.934444 -0.673334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.030000 0.000000 3 I 2.030000 3.237007 0.000000 4 I 2.030000 3.237005 3.237007 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry I3N Framework group CS[SG(IN),X(I2)] Deg. of freedom 4 Full point group CS NOp 2 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 -0.759147 0.000001 0.000000 2 53 0 0.033422 -0.934443 1.618502 3 53 0 0.033422 1.868887 0.000000 4 53 0 0.033422 -0.934443 -1.618502 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7505688 0.7505677 0.3800732 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 62.3509019541 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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. 2 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= 7.38D-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 (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") 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") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1161082. 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) = -88.7762530956 A.U. after 13 cycles NFock= 13 Conv=0.77D-08 -V/T= 2.3832 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.44321 -0.94240 -0.71523 -0.71521 -0.62532 Alpha occ. eigenvalues -- -0.44590 -0.44590 -0.40896 -0.31513 -0.31511 Alpha occ. eigenvalues -- -0.27221 -0.27221 -0.25853 -0.25496 Alpha virt. eigenvalues -- -0.14331 -0.06043 -0.06042 0.32500 0.32501 Alpha virt. eigenvalues -- 0.33980 0.37704 0.37708 0.40386 0.40388 Alpha virt. eigenvalues -- 0.40916 0.43010 0.69756 0.76737 0.76738 Alpha virt. eigenvalues -- 1.07738 1.59123 1.59123 1.65848 1.73843 Alpha virt. eigenvalues -- 1.73844 8.47638 10.51381 10.51384 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.871212 0.054344 0.054397 0.054344 2 I 0.054344 6.842024 -0.120552 -0.120572 3 I 0.054397 -0.120552 6.841923 -0.120552 4 I 0.054344 -0.120572 -0.120552 6.842024 Mulliken charges: 1 1 N -1.034297 2 I 0.344756 3 I 0.344785 4 I 0.344756 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -1.034297 2 I 0.344756 3 I 0.344785 4 I 0.344756 Electronic spatial extent (au): = 420.2773 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8615 Y= 0.0000 Z= 0.0000 Tot= 1.8615 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.0387 YY= -62.7283 ZZ= -62.7281 XY= -0.0003 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5404 YY= 1.7701 ZZ= 1.7703 XY= -0.0003 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.0664 YYY= 13.0561 ZZZ= 0.0000 XYY= 10.9720 XXY= -0.0007 XXZ= 0.0000 XZZ= 10.9722 YZZ= -13.0557 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -136.0470 YYYY= -684.3838 ZZZZ= -684.3743 XXXY= -0.0018 XXXZ= 0.0000 YYYX= 13.8951 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -144.6892 XXZZ= -144.6883 YYZZ= -228.1303 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -13.8986 N-N= 6.235090195411D+01 E-N=-3.176540612106D+02 KE= 6.418261110054D+01 Symmetry A' KE= 5.792820811718D+01 Symmetry A" KE= 6.254402983357D+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: NH3 FREQUENCY 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) 1.99992 -14.33957 2 N 1 S Val( 2S) 1.78076 -0.81790 3 N 1 S Ryd( 3S) 0.00058 1.04907 4 N 1 px Val( 2p) 1.62717 -0.33260 5 N 1 px Ryd( 3p) 0.00120 0.68404 6 N 1 py Val( 2p) 1.31600 -0.33553 7 N 1 py Ryd( 3p) 0.00099 0.84128 8 N 1 pz Val( 2p) 1.31598 -0.33553 9 N 1 pz Ryd( 3p) 0.00100 0.84127 10 N 1 dxy Ryd( 3d) 0.00374 1.65379 11 N 1 dxz Ryd( 3d) 0.00374 1.65380 12 N 1 dyz Ryd( 3d) 0.00135 1.64455 13 N 1 dx2y2 Ryd( 3d) 0.00257 1.63533 14 N 1 dz2 Ryd( 3d) 0.00176 1.64147 15 I 2 S Val( 5S) 1.91739 -0.65488 16 I 2 S Ryd( 6S) 0.00071 9.64139 17 I 2 px Val( 5p) 1.79722 -0.28070 18 I 2 px Ryd( 6p) 0.00216 0.38486 19 I 2 py Val( 5p) 1.72561 -0.28211 20 I 2 py Ryd( 6p) 0.00224 0.43039 21 I 2 pz Val( 5p) 1.19920 -0.25584 22 I 2 pz Ryd( 6p) 0.00323 0.46500 23 I 3 S Val( 5S) 1.91737 -0.65486 24 I 3 S Ryd( 6S) 0.00071 9.64140 25 I 3 px Val( 5p) 1.79726 -0.28070 26 I 3 px Ryd( 6p) 0.00216 0.38484 27 I 3 py Val( 5p) 0.93603 -0.24270 28 I 3 py Ryd( 6p) 0.00373 0.48230 29 I 3 pz Val( 5p) 1.98872 -0.29519 30 I 3 pz Ryd( 6p) 0.00174 0.41324 31 I 4 S Val( 5S) 1.91739 -0.65488 32 I 4 S Ryd( 6S) 0.00071 9.64139 33 I 4 px Val( 5p) 1.79722 -0.28070 34 I 4 px Ryd( 6p) 0.00216 0.38486 35 I 4 py Val( 5p) 1.72561 -0.28211 36 I 4 py Ryd( 6p) 0.00224 0.43039 37 I 4 pz Val( 5p) 1.19920 -0.25584 38 I 4 pz Ryd( 6p) 0.00323 0.46500 [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 -1.05675 1.99992 6.03991 0.01692 8.05675 I 2 0.35224 46.00000 6.63942 0.00834 52.64776 I 3 0.35227 46.00000 6.63938 0.00834 52.64773 I 4 0.35224 46.00000 6.63942 0.00834 52.64776 ======================================================================= * Total * 0.00000 139.99992 25.95814 0.04194 166.00000 Natural Population -------------------------------------------------------- Effective Core 138.00000 Core 1.99992 ( 99.9959% of 2) Valence 25.95814 ( 99.8390% of 26) Natural Minimal Basis 165.95806 ( 99.9747% of 166) Natural Rydberg Basis 0.04194 ( 0.0253% of 166) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.78)2p( 4.26)3d( 0.01) I 2 [core]5S( 1.92)5p( 4.72)6p( 0.01) I 3 [core]5S( 1.92)5p( 4.72)6p( 0.01) I 4 [core]5S( 1.92)5p( 4.72)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) 1.90 165.88762 0.11238 1 3 0 10 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 138.00000 Core 1.99992 ( 99.996% of 2) Valence Lewis 25.88770 ( 99.568% of 26) ================== ============================ Total Lewis 165.88762 ( 99.932% of 166) ----------------------------------------------------- Valence non-Lewis 0.09784 ( 0.059% of 166) Rydberg non-Lewis 0.01454 ( 0.009% of 166) ================== ============================ Total non-Lewis 0.11238 ( 0.068% of 166) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99712) BD ( 1) N 1 - I 2 ( 67.10%) 0.8191* N 1 s( 12.32%)p 7.10( 87.47%)d 0.02( 0.21%) 0.0000 0.3509 0.0011 0.4583 -0.0094 -0.4076 -0.0013 0.7060 0.0022 -0.0208 0.0361 -0.0155 0.0112 0.0039 ( 32.90%) 0.5736* I 2 s( 5.71%)p16.51( 94.29%) 0.2372 0.0293 -0.3786 0.0366 0.4453 -0.0347 -0.7714 0.0601 2. (1.99712) BD ( 1) N 1 - I 3 ( 67.10%) 0.8192* N 1 s( 12.32%)p 7.10( 87.47%)d 0.02( 0.21%) 0.0000 0.3510 0.0011 0.4583 -0.0094 0.8152 0.0025 0.0000 0.0000 0.0417 0.0000 0.0000 -0.0022 -0.0193 ( 32.90%) 0.5736* I 3 s( 5.71%)p16.51( 94.29%) 0.2372 0.0292 -0.3785 0.0366 -0.8908 0.0693 0.0000 0.0000 3. (1.99712) BD ( 1) N 1 - I 4 ( 67.10%) 0.8191* N 1 s( 12.32%)p 7.10( 87.47%)d 0.02( 0.21%) 0.0000 0.3509 0.0011 0.4583 -0.0094 -0.4076 -0.0013 -0.7060 -0.0022 -0.0208 -0.0361 0.0155 0.0112 0.0039 ( 32.90%) 0.5736* I 4 s( 5.71%)p16.51( 94.29%) 0.2372 0.0293 -0.3786 0.0366 0.4453 -0.0347 0.7714 -0.0601 4. (1.99992) 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. (1.99862) LP ( 1) N 1 s( 62.97%)p 0.59( 36.91%)d 0.00( 0.11%) 0.0000 0.7936 0.0000 -0.6074 -0.0131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0293 0.0169 6. (1.99967) LP ( 1) I 2 s( 59.62%)p 0.68( 40.38%) 0.7722 -0.0022 0.6320 0.0024 0.0321 0.0072 -0.0555 -0.0124 7. (1.98913) LP ( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0004 0.0000 -0.0003 0.0000 -0.8661 -0.0122 -0.4997 -0.0070 8. (1.97711) LP ( 3) I 2 s( 34.74%)p 1.88( 65.26%) 0.5894 -0.0007 -0.6750 -0.0105 -0.2213 -0.0015 0.3845 0.0026 9. (1.99967) LP ( 1) I 3 s( 59.62%)p 0.68( 40.38%) 0.7721 -0.0022 0.6321 0.0025 -0.0641 -0.0144 0.0000 0.0000 10. (1.98912) LP ( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0141 11. (1.97712) LP ( 3) I 3 s( 34.75%)p 1.88( 65.25%) 0.5895 -0.0007 -0.6750 -0.0104 0.4436 0.0030 0.0000 0.0000 12. (1.99967) LP ( 1) I 4 s( 59.62%)p 0.68( 40.38%) 0.7722 -0.0022 0.6320 0.0024 0.0321 0.0072 0.0555 0.0124 13. (1.98913) LP ( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0004 0.0000 -0.0003 0.0000 -0.8661 -0.0122 0.4997 0.0070 14. (1.97711) LP ( 3) I 4 s( 34.74%)p 1.88( 65.26%) 0.5894 -0.0007 -0.6750 -0.0105 -0.2213 -0.0015 -0.3845 -0.0026 15. (0.00142) RY*( 1) N 1 s( 0.00%)p 1.00( 60.30%)d 0.66( 39.70%) 0.0000 0.0000 0.0004 0.0000 -0.0001 0.0168 -0.7764 0.0000 0.0000 -0.0111 0.0000 0.0000 0.3149 0.5456 16. (0.00142) RY*( 2) N 1 s( 0.00%)p 1.00( 60.32%)d 0.66( 39.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0168 0.7764 0.0000 0.0113 -0.6299 0.0000 0.0000 17. (0.00093) RY*( 3) N 1 s( 58.17%)p 0.04( 2.49%)d 0.68( 39.34%) 0.0000 -0.0094 0.7626 0.0192 0.1567 0.0000 0.0005 0.0000 0.0000 0.0002 0.0000 0.0000 -0.5432 0.3136 18. (0.00058) RY*( 4) N 1 s( 0.00%)p 1.00( 17.74%)d 4.64( 82.26%) 0.0000 0.0000 0.0005 0.0000 -0.0012 0.0272 -0.4203 0.0000 0.0000 -0.7348 0.0000 0.0000 -0.2660 -0.4603 19. (0.00058) RY*( 5) N 1 s( 0.00%)p 1.00( 17.74%)d 4.64( 82.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0272 0.4203 0.0000 0.7346 0.5320 0.0000 0.0000 20. (0.00049) RY*( 6) N 1 s( 7.78%)p11.73( 91.23%)d 0.13( 1.00%) 0.0000 -0.0179 0.2783 -0.0083 -0.9551 0.0000 0.0006 0.0000 0.0000 0.0011 0.0000 0.0000 0.0866 -0.0495 21. (0.00018) RY*( 7) N 1 s( 0.00%)p 1.00( 22.26%)d 3.49( 77.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0455 0.4696 0.0000 -0.6765 0.5655 0.0000 0.0000 22. (0.00018) RY*( 8) N 1 s( 0.00%)p 1.00( 22.27%)d 3.49( 77.73%) 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0455 0.4697 0.0000 0.0000 -0.6763 0.0000 0.0000 0.2832 0.4897 23. (0.00001) RY*( 9) N 1 s( 34.13%)p 0.19( 6.34%)d 1.74( 59.53%) 24. (0.00135) RY*( 1) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0005 -0.0122 0.8658 -0.0070 0.5003 25. (0.00099) RY*( 2) I 2 s( 8.75%)p10.42( 91.25%) 0.0013 0.2959 0.0058 -0.9356 0.0080 -0.0957 -0.0138 0.1664 26. (0.00056) RY*( 3) I 2 s( 26.30%)p 2.80( 73.70%) -0.0096 0.5127 0.0377 0.3234 -0.0365 -0.3959 0.0633 0.6848 27. (0.00002) RY*( 4) I 2 s( 64.87%)p 0.54( 35.13%) 28. (0.00135) RY*( 1) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0141 0.9999 29. (0.00099) RY*( 2) I 3 s( 8.75%)p10.42( 91.25%) 0.0014 0.2959 0.0057 -0.9357 -0.0160 0.1913 0.0000 0.0000 30. (0.00056) RY*( 3) I 3 s( 26.32%)p 2.80( 73.68%) -0.0096 0.5129 0.0377 0.3229 0.0731 0.7911 0.0000 0.0000 31. (0.00002) RY*( 4) I 3 s( 64.85%)p 0.54( 35.15%) 32. (0.00135) RY*( 1) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0005 -0.0122 0.8658 0.0070 -0.5003 33. (0.00099) RY*( 2) I 4 s( 8.75%)p10.42( 91.25%) 0.0013 0.2959 0.0058 -0.9356 0.0080 -0.0957 0.0138 -0.1664 34. (0.00056) RY*( 3) I 4 s( 26.30%)p 2.80( 73.70%) -0.0096 0.5127 0.0377 0.3234 -0.0365 -0.3959 -0.0633 -0.6848 35. (0.00002) RY*( 4) I 4 s( 64.87%)p 0.54( 35.13%) 36. (0.03262) BD*( 1) N 1 - I 2 ( 32.90%) 0.5736* N 1 s( 12.32%)p 7.10( 87.47%)d 0.02( 0.21%) 0.0000 -0.3509 -0.0011 -0.4583 0.0094 0.4076 0.0013 -0.7060 -0.0022 0.0208 -0.0361 0.0155 -0.0112 -0.0039 ( 67.10%) -0.8191* I 2 s( 5.71%)p16.51( 94.29%) -0.2372 -0.0293 0.3786 -0.0366 -0.4453 0.0347 0.7714 -0.0601 37. (0.03260) BD*( 1) N 1 - I 3 ( 32.90%) 0.5736* N 1 s( 12.32%)p 7.10( 87.47%)d 0.02( 0.21%) 0.0000 -0.3510 -0.0011 -0.4583 0.0094 -0.8152 -0.0025 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0022 0.0193 ( 67.10%) -0.8192* I 3 s( 5.71%)p16.51( 94.29%) -0.2372 -0.0292 0.3785 -0.0366 0.8908 -0.0693 0.0000 0.0000 38. (0.03262) BD*( 1) N 1 - I 4 ( 32.90%) 0.5736* N 1 s( 12.32%)p 7.10( 87.47%)d 0.02( 0.21%) 0.0000 -0.3509 -0.0011 -0.4583 0.0094 0.4076 0.0013 0.7060 0.0022 0.0208 0.0361 -0.0155 -0.0112 -0.0039 ( 67.10%) -0.8191* I 4 s( 5.71%)p16.51( 94.29%) -0.2372 -0.0293 0.3786 -0.0366 -0.4453 0.0347 -0.7714 0.0601 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 37.1 310.3 40.6 317.7 5.8 -- -- -- 2. BD ( 1) N 1 - I 3 90.0 67.0 90.0 61.2 5.8 -- -- -- 3. BD ( 1) N 1 - I 4 142.9 310.3 139.4 317.7 5.8 -- -- -- 5. LP ( 1) N 1 -- -- 90.0 180.0 -- -- -- -- 6. LP ( 1) I 2 -- -- 96.1 3.5 -- -- -- -- 7. LP ( 2) I 2 -- -- 120.0 270.0 -- -- -- -- 8. LP ( 3) I 2 -- -- 61.8 198.0 -- -- -- -- 9. LP ( 1) I 3 -- -- 90.0 353.0 -- -- -- -- 10. LP ( 2) I 3 -- -- 0.0 0.0 -- -- -- -- 11. LP ( 3) I 3 -- -- 90.0 146.9 -- -- -- -- 12. LP ( 1) I 4 -- -- 83.9 3.5 -- -- -- -- 13. LP ( 2) I 4 -- -- 60.0 270.0 -- -- -- -- 14. LP ( 3) I 4 -- -- 118.2 198.0 -- -- -- -- 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 0.61 0.27 0.011 7. LP ( 2) I 2 / 38. BD*( 1) N 1 - I 4 0.60 0.27 0.011 8. LP ( 3) I 2 / 37. BD*( 1) N 1 - I 3 1.68 0.39 0.023 8. LP ( 3) I 2 / 38. BD*( 1) N 1 - I 4 1.68 0.39 0.023 10. LP ( 2) I 3 / 16. RY*( 2) N 1 0.61 1.36 0.026 10. LP ( 2) I 3 / 36. BD*( 1) N 1 - I 2 0.61 0.27 0.011 10. LP ( 2) I 3 / 38. BD*( 1) N 1 - I 4 0.61 0.27 0.011 11. LP ( 3) I 3 / 36. BD*( 1) N 1 - I 2 1.68 0.39 0.023 11. LP ( 3) I 3 / 38. BD*( 1) N 1 - I 4 1.68 0.39 0.023 13. LP ( 2) I 4 / 36. BD*( 1) N 1 - I 2 0.60 0.27 0.011 13. LP ( 2) I 4 / 37. BD*( 1) N 1 - I 3 0.61 0.27 0.011 14. LP ( 3) I 4 / 36. BD*( 1) N 1 - I 2 1.68 0.39 0.023 14. LP ( 3) I 4 / 37. BD*( 1) N 1 - I 3 1.68 0.39 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 1.99712 -0.58733 2. BD ( 1) N 1 - I 3 1.99712 -0.58734 3. BD ( 1) N 1 - I 4 1.99712 -0.58733 4. CR ( 1) N 1 1.99992 -14.33948 5. LP ( 1) N 1 1.99862 -0.59313 6. LP ( 1) I 2 1.99967 -0.52436 7. LP ( 2) I 2 1.98913 -0.29539 37(v),38(v) 8. LP ( 3) I 2 1.97711 -0.41773 38(v),37(v) 9. LP ( 1) I 3 1.99967 -0.52431 10. LP ( 2) I 3 1.98912 -0.29534 16(v),36(v),38(v) 11. LP ( 3) I 3 1.97712 -0.41776 36(v),38(v) 12. LP ( 1) I 4 1.99967 -0.52436 13. LP ( 2) I 4 1.98913 -0.29539 37(v),36(v) 14. LP ( 3) I 4 1.97711 -0.41773 36(v),37(v) 15. RY*( 1) N 1 0.00142 1.06777 16. RY*( 2) N 1 0.00142 1.06765 17. RY*( 3) N 1 0.00093 1.20394 18. RY*( 4) N 1 0.00058 1.45558 19. RY*( 5) N 1 0.00058 1.45563 20. RY*( 6) N 1 0.00049 0.72297 21. RY*( 7) N 1 0.00018 1.61812 22. RY*( 8) N 1 0.00018 1.61804 23. RY*( 9) N 1 0.00001 1.44089 24. RY*( 1) I 2 0.00135 0.41326 25. RY*( 2) I 2 0.00099 1.21564 26. RY*( 3) I 2 0.00056 3.56667 27. RY*( 4) I 2 0.00002 5.69435 28. RY*( 1) I 3 0.00135 0.41339 29. RY*( 2) I 3 0.00099 1.21530 30. RY*( 3) I 3 0.00056 3.56868 31. RY*( 4) I 3 0.00002 5.69269 32. RY*( 1) I 4 0.00135 0.41326 33. RY*( 2) I 4 0.00099 1.21564 34. RY*( 3) I 4 0.00056 3.56667 35. RY*( 4) I 4 0.00002 5.69435 36. BD*( 1) N 1 - I 2 0.03262 -0.02850 37. BD*( 1) N 1 - I 3 0.03260 -0.02849 38. BD*( 1) N 1 - I 4 0.03262 -0.02850 ------------------------------- Total Lewis 165.88762 ( 99.9323%) Valence non-Lewis 0.09784 ( 0.0589%) Rydberg non-Lewis 0.01454 ( 0.0088%) ------------------------------- Total unit 1 166.00000 (100.0000%) Charge unit 1 0.00000 2 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 -0.000225125 0.013561339 2 53 0.056428134 -0.032309431 -0.004423502 3 53 0.000000000 0.064843986 -0.004714335 4 53 -0.056428134 -0.032309431 -0.004423502 ------------------------------------------------------------------- Cartesian Forces: Max 0.064843986 RMS 0.032794982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061606831 RMS 0.052756159 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 0.16708 R2 0.00000 0.16708 R3 0.00000 0.00000 0.16708 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 --- 0.09754 0.16708 0.16708 0.16708 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-8.22878681D-02 EMin= 9.75359821D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.576 Iteration 1 RMS(Cart)= 0.18211184 RMS(Int)= 0.01005541 Iteration 2 RMS(Cart)= 0.00778834 RMS(Int)= 0.00761213 Iteration 3 RMS(Cart)= 0.00019315 RMS(Int)= 0.00761130 Iteration 4 RMS(Cart)= 0.00000332 RMS(Int)= 0.00761130 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00761130 ClnCor: largest displacement from symmetrization is 5.18D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.83614 0.06161 0.00000 0.14240 0.12617 3.96231 R2 3.83614 0.06150 0.00000 0.14216 0.14179 3.97794 R3 3.83614 0.06161 0.00000 0.14240 0.12617 3.96231 A1 1.84559 0.01130 0.00000 0.07557 0.07557 1.92116 A2 1.84559 0.05066 0.00000 0.10873 0.10644 1.95203 A3 1.84559 0.04953 0.00000 0.10676 0.07557 1.92116 D1 -1.95239 -0.05442 0.00000 -0.17443 -0.18906 -2.14145 Item Value Threshold Converged? Maximum Force 0.061607 0.000450 NO RMS Force 0.052756 0.000300 NO Maximum Displacement 0.234707 0.001800 NO RMS Displacement 0.176878 0.001200 NO Predicted change in Energy=-3.731975D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.006593 0.016652 2 53 0 1.736689 -0.980368 -0.640692 3 53 0 0.000000 1.993088 -0.640951 4 53 0 -1.736689 -0.980368 -0.640692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.096766 0.000000 3 I 2.105033 3.443476 0.000000 4 I 2.096766 3.473378 3.443476 0.000000 Stoichiometry I3N Framework group CS[SG(IN),X(I2)] Deg. of freedom 4 Full point group CS NOp 2 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 -0.531233 0.338526 0.000000 2 53 0 -0.531233 -0.836352 1.736689 3 53 0 1.132630 1.627993 0.000000 4 53 0 -0.531233 -0.836352 -1.736689 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6704154 0.6552105 0.3339190 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 59.5764157574 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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. 2 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. Initial guess from the checkpoint file: "H:\yr2inorganiclab\NI3\LAZARUS_NI3_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.956283 0.000000 0.000000 0.292442 Ang= 34.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") 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=1161082. 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) = -88.8033396776 A.U. after 16 cycles NFock= 16 Conv=0.48D-09 -V/T= 2.3891 2 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 0.002458480 0.010050050 2 53 0.019195463 -0.012585891 -0.003714974 3 53 0.000000000 0.022713301 -0.002620101 4 53 -0.019195463 -0.012585891 -0.003714974 ------------------------------------------------------------------- Cartesian Forces: Max 0.022713301 RMS 0.011941348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022894348 RMS 0.016155303 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= -2.71D-02 DEPred=-3.73D-02 R= 7.26D-01 TightC=F SS= 1.41D+00 RLast= 3.32D-01 DXNew= 5.0454D-01 9.9696D-01 Trust test= 7.26D-01 RLast= 3.32D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18329 R2 0.01285 0.17610 R3 0.01621 0.01285 0.18329 A1 -0.01714 -0.02046 -0.01714 0.22761 A2 0.01887 0.01461 0.01887 -0.02199 0.27187 A3 0.02050 0.01754 0.02050 -0.01404 0.02425 D1 -0.05002 -0.05042 -0.05002 -0.01067 -0.06142 A3 D1 A3 0.27448 D1 -0.05127 0.05692 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09981 0.16633 0.16708 0.19797 0.24899 Eigenvalues --- 0.36284 RFO step: Lambda=-3.07449038D-03 EMin= 9.98073931D-02 Quartic linear search produced a step of 0.68658. Iteration 1 RMS(Cart)= 0.11948870 RMS(Int)= 0.00552349 Iteration 2 RMS(Cart)= 0.00199812 RMS(Int)= 0.00518436 Iteration 3 RMS(Cart)= 0.00002216 RMS(Int)= 0.00518434 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00518434 ClnCor: largest displacement from symmetrization is 7.33D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96231 0.02289 0.08663 0.05358 0.16395 4.12626 R2 3.97794 0.02242 0.09735 0.05865 0.15525 4.13318 R3 3.96231 0.02289 0.08663 0.05358 0.16395 4.12626 A1 1.92116 0.00271 0.05188 0.02115 0.04453 1.96569 A2 1.95203 0.00311 0.07308 -0.06992 -0.01021 1.94182 A3 1.92116 0.00992 0.05188 -0.03488 0.04453 1.96569 D1 -2.14145 -0.01267 -0.12981 0.04607 -0.08459 -2.22605 Item Value Threshold Converged? Maximum Force 0.022894 0.000450 NO RMS Force 0.016155 0.000300 NO Maximum Displacement 0.203347 0.001800 NO RMS Displacement 0.130144 0.001200 NO Predicted change in Energy=-1.592367D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.004548 -0.006460 2 53 0 1.802280 -1.058087 -0.631260 3 53 0 0.000000 2.100694 -0.630926 4 53 0 -1.802280 -1.058087 -0.631260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183525 0.000000 3 I 2.187186 3.636772 0.000000 4 I 2.183525 3.604560 3.636772 0.000000 Stoichiometry I3N Framework group CS[SG(IN),X(I2)] Deg. of freedom 4 Full point group CS NOp 2 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 -0.511081 0.311288 0.000000 2 53 0 -0.511081 -0.921419 1.802280 3 53 0 1.089664 1.801725 0.000000 4 53 0 -0.511081 -0.921419 -1.802280 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6091326 0.5949804 0.3028882 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 57.0588683734 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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. 2 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= 8.50D-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: "H:\yr2inorganiclab\NI3\LAZARUS_NI3_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999518 0.000000 0.000000 -0.031045 Ang= -3.56 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') 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=1161082. 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) = -88.8083367781 A.U. after 16 cycles NFock= 16 Conv=0.50D-08 -V/T= 2.3934 2 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 -0.000187381 0.004581783 2 53 -0.001009121 0.001721752 -0.001528034 3 53 0.000000000 -0.003256123 -0.001525716 4 53 0.001009121 0.001721752 -0.001528034 ------------------------------------------------------------------- Cartesian Forces: Max 0.004581783 RMS 0.001970475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007190588 RMS 0.003676356 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.00D-03 DEPred=-1.59D-03 R= 3.14D+00 TightC=F SS= 1.41D+00 RLast= 2.98D-01 DXNew= 8.4853D-01 8.9542D-01 Trust test= 3.14D+00 RLast= 2.98D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15519 R2 -0.00770 0.16266 R3 -0.01189 -0.00770 0.15519 A1 -0.01324 -0.01598 -0.01324 0.22872 A2 0.00611 0.00379 0.00611 -0.02174 0.26748 A3 0.00195 0.00385 0.00195 -0.01158 0.01594 D1 -0.02836 -0.03485 -0.02836 -0.01395 -0.05134 A3 D1 A3 0.26224 D1 -0.03694 0.04026 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09177 0.15457 0.16708 0.16930 0.24783 Eigenvalues --- 0.30244 RFO step: Lambda=-3.55674805D-04 EMin= 9.17678095D-02 Quartic linear search produced a step of -0.14258. Iteration 1 RMS(Cart)= 0.03469900 RMS(Int)= 0.00064685 Iteration 2 RMS(Cart)= 0.00060040 RMS(Int)= 0.00025503 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00025503 ClnCor: largest displacement from symmetrization is 2.53D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12626 -0.00124 -0.02338 0.01933 -0.00486 4.12140 R2 4.13318 -0.00267 -0.02214 0.01209 -0.01004 4.12314 R3 4.12626 -0.00124 -0.02338 0.01933 -0.00486 4.12140 A1 1.96569 -0.00154 -0.00635 -0.01944 -0.02559 1.94010 A2 1.94182 -0.00084 0.00146 -0.00400 -0.00253 1.93928 A3 1.96569 -0.00544 -0.00635 -0.01786 -0.02559 1.94010 D1 -2.22605 0.00719 0.01206 0.04410 0.05559 -2.17046 Item Value Threshold Converged? Maximum Force 0.007191 0.000450 NO RMS Force 0.003676 0.000300 NO Maximum Displacement 0.056609 0.001800 NO RMS Displacement 0.035303 0.001200 NO Predicted change in Energy=-2.839893D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.002118 0.023496 2 53 0 1.798595 -1.041612 -0.640629 3 53 0 0.000000 2.075681 -0.642327 4 53 0 -1.798595 -1.041612 -0.640629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.180952 0.000000 3 I 2.181873 3.598952 0.000000 4 I 2.180952 3.597189 3.598952 0.000000 Stoichiometry I3N Framework group CS[SG(IN),X(I2)] Deg. of freedom 4 Full point group CS NOp 2 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 -0.536307 0.343093 0.000000 2 53 0 -0.536307 -0.890442 1.798595 3 53 0 1.143448 1.735570 0.000000 4 53 0 -0.536307 -0.890442 -1.798595 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6111004 0.6103083 0.3075699 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 57.2803485224 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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. 2 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: "H:\yr2inorganiclab\NI3\LAZARUS_NI3_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999824 0.000000 0.000000 0.018762 Ang= 2.15 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') 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=1161082. 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) = -88.8086688578 A.U. after 15 cycles NFock= 15 Conv=0.12D-08 -V/T= 2.3931 2 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 0.000236632 0.001209756 2 53 0.000225716 -0.000143773 -0.000475879 3 53 0.000000000 0.000050914 -0.000257998 4 53 -0.000225716 -0.000143773 -0.000475879 ------------------------------------------------------------------- Cartesian Forces: Max 0.001209756 RMS 0.000426694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001049597 RMS 0.000579570 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.32D-04 DEPred=-2.84D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 6.75D-02 DXNew= 1.4270D+00 2.0245D-01 Trust test= 1.17D+00 RLast= 6.75D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15345 R2 -0.00908 0.16158 R3 -0.01363 -0.00908 0.15345 A1 -0.01999 -0.03149 -0.01999 0.17092 A2 0.00127 -0.01014 0.00127 -0.05767 0.24974 A3 -0.00491 -0.00912 -0.00491 -0.08118 -0.02911 D1 -0.03011 -0.04232 -0.03011 0.00254 -0.03235 A3 D1 A3 0.19064 D1 -0.03986 0.07891 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08529 0.14519 0.16708 0.16828 0.24476 Eigenvalues --- 0.29253 RFO step: Lambda=-1.31696859D-05 EMin= 8.52913960D-02 Quartic linear search produced a step of 0.15910. Iteration 1 RMS(Cart)= 0.00697669 RMS(Int)= 0.00008640 Iteration 2 RMS(Cart)= 0.00004220 RMS(Int)= 0.00007883 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007883 ClnCor: largest displacement from symmetrization is 8.20D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12140 0.00039 -0.00077 0.00562 0.00458 4.12599 R2 4.12314 0.00015 -0.00160 0.00480 0.00320 4.12634 R3 4.12140 0.00039 -0.00077 0.00562 0.00458 4.12599 A1 1.94010 -0.00004 -0.00407 -0.00108 -0.00508 1.93502 A2 1.93928 -0.00072 -0.00040 -0.00340 -0.00380 1.93549 A3 1.94010 -0.00064 -0.00407 -0.00057 -0.00508 1.93502 D1 -2.17046 0.00105 0.00884 0.00432 0.01298 -2.15748 Item Value Threshold Converged? Maximum Force 0.001050 0.000450 NO RMS Force 0.000580 0.000300 NO Maximum Displacement 0.015506 0.001800 NO RMS Displacement 0.007035 0.001200 NO Predicted change in Energy=-1.039368D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.002257 0.031702 2 53 0 1.798247 -1.040384 -0.643381 3 53 0 0.000000 2.073776 -0.645091 4 53 0 -1.798247 -1.040384 -0.643381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183378 0.000000 3 I 2.183566 3.596066 0.000000 4 I 2.183378 3.596493 3.596066 0.000000 Stoichiometry I3N Framework group CS[SG(IN),X(I2)] Deg. of freedom 4 Full point group CS NOp 2 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 -0.542498 0.352865 0.000000 2 53 0 -0.542498 -0.885459 1.798247 3 53 0 1.156647 1.724313 0.000000 4 53 0 -0.542498 -0.885459 -1.798247 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6113808 0.6111885 0.3079388 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 57.2576756843 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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. 2 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: "H:\yr2inorganiclab\NI3\LAZARUS_NI3_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000000 0.000000 0.004025 Ang= 0.46 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') 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=1161082. 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) = -88.8086758554 A.U. after 10 cycles NFock= 10 Conv=0.94D-09 -V/T= 2.3932 2 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 0.000168344 0.000018500 2 53 0.000114005 -0.000159091 -0.000069379 3 53 0.000000000 0.000149838 0.000120258 4 53 -0.000114005 -0.000159091 -0.000069379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168344 RMS 0.000112486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000216235 RMS 0.000172059 Search for a local minimum. Step number 5 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 5 DE= -7.00D-06 DEPred=-1.04D-05 R= 6.73D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-02 DXNew= 1.4270D+00 5.0800D-02 Trust test= 6.73D-01 RLast= 1.69D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15144 R2 -0.01075 0.15993 R3 -0.01564 -0.01075 0.15144 A1 -0.00194 -0.01552 -0.00194 0.14850 A2 0.01781 -0.00033 0.01781 -0.06156 0.25144 A3 0.00953 0.00375 0.00953 -0.10012 -0.03780 D1 -0.02109 -0.03479 -0.02109 -0.00631 -0.01857 A3 D1 A3 0.17824 D1 -0.05391 0.08850 ITU= 1 1 1 1 0 Eigenvalues --- 0.07755 0.14963 0.16708 0.16823 0.24881 Eigenvalues --- 0.29146 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.89252854D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95440 0.04560 Iteration 1 RMS(Cart)= 0.00140032 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000116 ClnCor: largest displacement from symmetrization is 1.12D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12599 0.00018 -0.00021 0.00150 0.00126 4.12724 R2 4.12634 0.00013 -0.00015 0.00093 0.00078 4.12713 R3 4.12599 0.00018 -0.00021 0.00150 0.00126 4.12724 A1 1.93502 0.00012 0.00023 0.00054 0.00081 1.93582 A2 1.93549 -0.00019 0.00017 -0.00098 -0.00079 1.93469 A3 1.93502 0.00022 0.00023 0.00062 0.00081 1.93582 D1 -2.15748 -0.00017 -0.00059 -0.00045 -0.00105 -2.15853 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000172 0.000300 YES Maximum Displacement 0.002347 0.001800 NO RMS Displacement 0.001381 0.001200 NO Predicted change in Energy=-5.855885D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.001633 0.031383 2 53 0 1.798303 -1.041289 -0.643347 3 53 0 0.000000 2.075018 -0.644851 4 53 0 -1.798303 -1.041289 -0.643347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.184042 0.000000 3 I 2.183981 3.597953 0.000000 4 I 2.184042 3.596605 3.597953 0.000000 Stoichiometry I3N Framework group CS[SG(IN),X(I2)] Deg. of freedom 4 Full point group CS NOp 2 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 -0.542057 0.352804 0.000000 2 53 0 -0.542057 -0.886609 1.798303 3 53 0 1.155706 1.726622 0.000000 4 53 0 -0.542057 -0.886609 -1.798303 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6111565 0.6105508 0.3077172 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 57.2404137508 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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. 2 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: "H:\yr2inorganiclab\NI3\LAZARUS_NI3_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000483 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') 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=1161082. 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) = -88.8086769997 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.3932 2 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 0.000078843 0.000003506 2 53 0.000018860 -0.000027271 -0.000054650 3 53 0.000000000 -0.000024301 0.000105793 4 53 -0.000018860 -0.000027271 -0.000054650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105793 RMS 0.000046711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061147 RMS 0.000036832 Search for a local minimum. Step number 6 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 5 6 DE= -1.14D-06 DEPred=-5.86D-07 R= 1.95D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-03 DXNew= 1.4270D+00 7.8145D-03 Trust test= 1.95D+00 RLast= 2.60D-03 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14605 R2 -0.00529 0.17323 R3 -0.02104 -0.00529 0.14605 A1 0.00273 -0.00488 0.00273 0.14634 A2 0.03695 0.00440 0.03695 -0.05206 0.24264 A3 0.01197 0.01578 0.01197 -0.09914 -0.02416 D1 -0.00983 -0.03195 -0.00983 -0.00981 -0.02749 A3 D1 A3 0.18126 D1 -0.05286 0.07577 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.07805 0.12584 0.16708 0.17886 0.24093 Eigenvalues --- 0.29558 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.40214405D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18176 -0.17496 -0.00680 Iteration 1 RMS(Cart)= 0.00028699 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000014 ClnCor: largest displacement from symmetrization is 1.17D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12724 0.00004 0.00026 0.00008 0.00033 4.12757 R2 4.12713 -0.00004 0.00016 -0.00038 -0.00021 4.12691 R3 4.12724 0.00004 0.00026 0.00008 0.00033 4.12757 A1 1.93582 0.00003 0.00011 0.00006 0.00017 1.93599 A2 1.93469 -0.00006 -0.00017 -0.00014 -0.00031 1.93439 A3 1.93582 0.00003 0.00011 0.00007 0.00017 1.93599 D1 -2.15853 -0.00001 -0.00010 -0.00002 -0.00013 -2.15866 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000459 0.001800 YES RMS Displacement 0.000285 0.001200 YES Predicted change in Energy=-3.108653D-08 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) 110.9144 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.8498 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 110.9144 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -123.6745 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.001633 0.031383 2 53 0 1.798303 -1.041289 -0.643347 3 53 0 0.000000 2.075018 -0.644851 4 53 0 -1.798303 -1.041289 -0.643347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.184042 0.000000 3 I 2.183981 3.597953 0.000000 4 I 2.184042 3.596605 3.597953 0.000000 Stoichiometry I3N Framework group CS[SG(IN),X(I2)] Deg. of freedom 4 Full point group CS NOp 2 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 -0.542057 0.352804 0.000000 2 53 0 -0.542057 -0.886609 1.798303 3 53 0 1.155706 1.726622 0.000000 4 53 0 -0.542057 -0.886609 -1.798303 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6111565 0.6105508 0.3077172 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.47088 -0.87753 -0.70075 -0.70071 -0.63512 Alpha occ. eigenvalues -- -0.42272 -0.42267 -0.37560 -0.30233 -0.30229 Alpha occ. eigenvalues -- -0.28101 -0.28097 -0.26773 -0.25769 Alpha virt. eigenvalues -- -0.16911 -0.09073 -0.09069 0.34121 0.34670 Alpha virt. eigenvalues -- 0.34678 0.36511 0.36515 0.36898 0.40340 Alpha virt. eigenvalues -- 0.40344 0.44566 0.69016 0.78036 0.78054 Alpha virt. eigenvalues -- 0.99433 1.62996 1.63000 1.67677 1.70544 Alpha virt. eigenvalues -- 1.70545 8.59302 10.07690 10.07877 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.535520 0.076158 0.076123 0.076158 2 I 0.076158 6.778260 -0.054413 -0.054634 3 I 0.076123 -0.054413 6.778001 -0.054413 4 I 0.076158 -0.054634 -0.054413 6.778260 Mulliken charges: 1 1 N -0.763958 2 I 0.254628 3 I 0.254702 4 I 0.254628 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.763958 2 I 0.254628 3 I 0.254702 4 I 0.254628 Electronic spatial extent (au): = 476.4720 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0964 Y= -0.7126 Z= 0.0000 Tot= 1.3076 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.3985 YY= -63.6052 ZZ= -61.5790 XY= 3.1395 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5376 YY= 0.2557 ZZ= 2.2819 XY= 3.1395 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.0866 YYY= -0.0820 ZZZ= 0.0000 XYY= 9.1642 XXY= 5.9279 XXZ= 0.0000 XZZ= -2.8163 YZZ= -18.4869 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -345.5669 YYYY= -637.6651 ZZZZ= -804.8759 XXXY= -157.1853 XXXZ= 0.0000 YYYX= -146.5882 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -148.5400 XXZZ= -209.3966 YYZZ= -230.4835 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -48.2725 N-N= 5.724041375078D+01 E-N=-3.074073241591D+02 KE= 6.374292515079D+01 Symmetry A' KE= 5.774090839407D+01 Symmetry A" KE= 6.002016756711D+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: NH3 FREQUENCY 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 -14.38238 2 N 1 S Val( 2S) 1.86230 -0.81108 3 N 1 S Ryd( 3S) 0.00133 1.02258 4 N 1 px Val( 2p) 1.40696 -0.30790 5 N 1 px Ryd( 3p) 0.00070 0.71022 6 N 1 py Val( 2p) 1.31386 -0.31196 7 N 1 py Ryd( 3p) 0.00080 0.76487 8 N 1 pz Val( 2p) 1.24591 -0.31489 9 N 1 pz Ryd( 3p) 0.00087 0.80456 10 N 1 dxy Ryd( 3d) 0.00168 1.66694 11 N 1 dxz Ryd( 3d) 0.00086 1.63013 12 N 1 dyz Ryd( 3d) 0.00203 1.67753 13 N 1 dx2y2 Ryd( 3d) 0.00146 1.64476 14 N 1 dz2 Ryd( 3d) 0.00110 1.65536 15 I 2 S Val( 5S) 1.94413 -0.66386 16 I 2 S Ryd( 6S) 0.00026 9.44829 17 I 2 px Val( 5p) 1.96109 -0.29026 18 I 2 px Ryd( 6p) 0.00053 0.39744 19 I 2 py Val( 5p) 1.64135 -0.27490 20 I 2 py Ryd( 6p) 0.00155 0.41233 21 I 2 pz Val( 5p) 1.16902 -0.25941 22 I 2 pz Ryd( 6p) 0.00216 0.44085 23 I 3 S Val( 5S) 1.94412 -0.66386 24 I 3 S Ryd( 6S) 0.00026 9.44777 25 I 3 px Val( 5p) 1.35127 -0.25998 26 I 3 px Ryd( 6p) 0.00221 0.40722 27 I 3 py Val( 5p) 1.43801 -0.27314 28 I 3 py Ryd( 6p) 0.00124 0.43057 29 I 3 pz Val( 5p) 1.98211 -0.29145 30 I 3 pz Ryd( 6p) 0.00080 0.41275 31 I 4 S Val( 5S) 1.94413 -0.66386 32 I 4 S Ryd( 6S) 0.00026 9.44829 33 I 4 px Val( 5p) 1.96109 -0.29026 34 I 4 px Ryd( 6p) 0.00053 0.39744 35 I 4 py Val( 5p) 1.64135 -0.27490 36 I 4 py Ryd( 6p) 0.00155 0.41233 37 I 4 pz Val( 5p) 1.16902 -0.25941 38 I 4 pz Ryd( 6p) 0.00216 0.44085 [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 -0.83981 1.99995 5.82903 0.01083 7.83981 I 2 0.27991 46.00000 6.71560 0.00450 52.72009 I 3 0.28000 46.00000 6.71551 0.00450 52.72000 I 4 0.27991 46.00000 6.71560 0.00450 52.72009 ======================================================================= * Total * 0.00000 139.99995 25.97573 0.02432 166.00000 Natural Population -------------------------------------------------------- Effective Core 138.00000 Core 1.99995 ( 99.9976% of 2) Valence 25.97573 ( 99.9067% of 26) Natural Minimal Basis 165.97568 ( 99.9854% of 166) Natural Rydberg Basis 0.02432 ( 0.0146% 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) 1.90 165.80386 0.19614 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 25.80390 ( 99.246% of 26) ================== ============================ Total Lewis 165.80386 ( 99.882% of 166) ----------------------------------------------------- Valence non-Lewis 0.18672 ( 0.112% of 166) Rydberg non-Lewis 0.00943 ( 0.006% of 166) ================== ============================ Total non-Lewis 0.19614 ( 0.118% of 166) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99849) BD ( 1) N 1 - I 2 ( 62.82%) 0.7926* N 1 s( 6.89%)p13.50( 92.99%)d 0.02( 0.12%) 0.0000 -0.2623 -0.0104 -0.2089 -0.0020 0.6222 -0.0001 -0.7065 0.0020 0.0142 -0.0138 0.0269 0.0103 -0.0049 ( 37.18%) 0.6097* I 2 s( 4.11%)p23.32( 95.89%) -0.2022 -0.0156 -0.0554 -0.0038 -0.5294 0.0344 0.8199 -0.0464 2. (1.99849) BD ( 1) N 1 - I 3 ( 62.83%) 0.7926* N 1 s( 6.89%)p13.49( 92.98%)d 0.02( 0.12%) 0.0000 0.2623 0.0104 0.8757 0.0000 0.4038 -0.0028 0.0000 0.0000 0.0161 0.0000 0.0000 0.0260 -0.0176 ( 37.17%) 0.6097* I 3 s( 4.11%)p23.31( 95.89%) 0.2022 0.0156 -0.7188 0.0475 -0.6624 0.0330 0.0000 0.0000 3. (1.99849) BD ( 1) N 1 - I 4 ( 62.82%) 0.7926* N 1 s( 6.89%)p13.50( 92.99%)d 0.02( 0.12%) 0.0000 -0.2623 -0.0104 -0.2089 -0.0020 0.6222 -0.0001 0.7065 -0.0020 0.0142 0.0138 -0.0269 0.0103 -0.0049 ( 37.18%) 0.6097* I 4 s( 4.11%)p23.32( 95.89%) -0.2022 -0.0156 -0.0554 -0.0038 -0.5294 0.0344 -0.8199 0.0464 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( 79.33%)p 0.26( 20.63%)d 0.00( 0.05%) 0.0000 0.8907 -0.0047 -0.3807 -0.0099 0.2474 0.0065 0.0000 0.0000 0.0169 0.0000 0.0000 -0.0075 0.0107 6. (1.99963) LP ( 1) I 2 s( 83.37%)p 0.20( 16.63%) 0.9131 -0.0014 0.3074 0.0028 -0.2555 0.0027 0.0805 -0.0066 7. (1.98245) LP ( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0007 0.0000 0.4705 0.0056 0.7264 0.0086 0.5009 0.0059 8. (1.95446) LP ( 3) I 2 s( 12.54%)p 6.98( 87.46%) 0.3541 0.0005 -0.8252 -0.0087 0.3545 0.0030 0.2605 0.0038 9. (1.99963) LP ( 1) I 3 s( 83.37%)p 0.20( 16.63%) 0.9131 -0.0014 0.3836 -0.0034 -0.1381 -0.0069 0.0000 0.0000 10. (1.98239) LP ( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0118 11. (1.95443) LP ( 3) I 3 s( 12.54%)p 6.98( 87.46%) 0.3540 0.0005 -0.5779 -0.0051 0.7352 0.0086 0.0000 0.0000 12. (1.99963) LP ( 1) I 4 s( 83.37%)p 0.20( 16.63%) 0.9131 -0.0014 0.3074 0.0028 -0.2555 0.0027 -0.0805 0.0066 13. (1.98245) LP ( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0007 0.0000 0.4705 0.0056 0.7264 0.0086 -0.5009 -0.0059 14. (1.95446) LP ( 3) I 4 s( 12.54%)p 6.98( 87.46%) 0.3541 0.0005 -0.8252 -0.0087 0.3545 0.0030 -0.2605 -0.0038 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 -0.0081 0.1648 0.0052 -0.1030 0.0000 0.0000 0.3520 0.0000 0.0000 -0.1565 0.2193 16. (0.00104) RY*( 2) N 1 s( 0.00%)p 1.00( 71.89%)d 0.39( 28.11%) 0.0000 0.0000 0.0035 0.0050 -0.4608 0.0078 -0.7117 0.0000 0.0000 -0.2459 0.0000 0.0000 0.0946 0.4601 17. (0.00104) RY*( 3) N 1 s( 0.00%)p 1.00( 71.90%)d 0.39( 28.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0093 0.8479 0.0000 -0.2777 -0.4515 0.0000 0.0000 18. (0.00037) RY*( 4) N 1 s( 0.00%)p 1.00( 20.31%)d 3.92( 79.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0020 0.4507 0.0000 0.8262 0.3382 0.0000 0.0000 19. (0.00037) RY*( 5) N 1 s( 0.00%)p 1.00( 20.28%)d 3.93( 79.72%) 0.0000 0.0000 0.0001 -0.0011 0.2462 -0.0017 0.3771 0.0000 0.0000 -0.1280 0.0000 0.0000 0.6141 0.6353 20. (0.00031) RY*( 6) N 1 s( 3.01%)p32.01( 96.21%)d 0.26( 0.78%) 0.0000 -0.0111 0.1730 0.0051 -0.8225 -0.0033 0.5343 0.0000 0.0000 0.0700 0.0000 0.0000 -0.0303 0.0449 21. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 8.01%)d11.49( 91.99%) 0.0000 0.0000 0.0002 0.0227 0.1522 0.0350 0.2348 0.0000 0.0000 -0.5434 0.0000 0.0000 -0.6993 0.3683 22. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 7.97%)d11.54( 92.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0417 0.2792 0.0000 -0.4898 0.8248 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( 8.15%)p11.27( 91.85%) -0.0062 0.2854 -0.0008 0.0891 -0.0337 -0.5769 0.0496 0.7577 25. (0.00052) RY*( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 -0.0055 0.4703 -0.0085 0.7279 -0.0060 0.4989 26. (0.00026) RY*( 3) I 2 s( 17.12%)p 4.84( 82.88%) -0.0004 0.4137 0.0085 -0.8030 -0.0046 0.3686 -0.0014 0.2191 27. (0.00001) RY*( 4) I 2 s( 74.71%)p 0.34( 25.29%) 28. (0.00070) RY*( 1) I 3 s( 8.12%)p11.32( 91.88%) -0.0062 0.2848 0.0460 0.8030 0.0384 0.5201 0.0000 0.0000 29. (0.00052) RY*( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0118 0.9999 30. (0.00026) RY*( 3) I 3 s( 17.11%)p 4.85( 82.89%) -0.0005 0.4136 0.0073 -0.5938 -0.0065 0.6901 0.0000 0.0000 31. (0.00001) RY*( 4) I 3 s( 74.76%)p 0.34( 25.24%) 32. (0.00070) RY*( 1) I 4 s( 8.15%)p11.27( 91.85%) -0.0062 0.2854 -0.0008 0.0891 -0.0337 -0.5769 -0.0496 -0.7577 33. (0.00052) RY*( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 -0.0055 0.4703 -0.0085 0.7279 0.0060 -0.4989 34. (0.00026) RY*( 3) I 4 s( 17.12%)p 4.84( 82.88%) -0.0004 0.4137 0.0085 -0.8030 -0.0046 0.3686 0.0014 -0.2191 35. (0.00001) RY*( 4) I 4 s( 74.71%)p 0.34( 25.29%) 36. (0.06222) BD*( 1) N 1 - I 2 ( 37.18%) 0.6097* N 1 s( 6.89%)p13.50( 92.99%)d 0.02( 0.12%) 0.0000 0.2623 0.0104 0.2089 0.0020 -0.6222 0.0001 0.7065 -0.0020 -0.0142 0.0138 -0.0269 -0.0103 0.0049 ( 62.82%) -0.7926* I 2 s( 4.11%)p23.32( 95.89%) 0.2022 0.0156 0.0554 0.0038 0.5294 -0.0344 -0.8199 0.0464 37. (0.06229) BD*( 1) N 1 - I 3 ( 37.17%) 0.6097* N 1 s( 6.89%)p13.49( 92.98%)d 0.02( 0.12%) 0.0000 -0.2623 -0.0104 -0.8757 0.0000 -0.4038 0.0028 0.0000 0.0000 -0.0161 0.0000 0.0000 -0.0260 0.0176 ( 62.83%) -0.7926* I 3 s( 4.11%)p23.31( 95.89%) -0.2022 -0.0156 0.7188 -0.0475 0.6624 -0.0330 0.0000 0.0000 38. (0.06222) BD*( 1) N 1 - I 4 ( 37.18%) 0.6097* N 1 s( 6.89%)p13.50( 92.99%)d 0.02( 0.12%) 0.0000 0.2623 0.0104 0.2089 0.0020 -0.6222 0.0001 -0.7065 0.0020 -0.0142 -0.0138 0.0269 -0.0103 0.0049 ( 62.82%) -0.7926* I 4 s( 4.11%)p23.32( 95.89%) 0.2022 0.0156 0.0554 0.0038 0.5294 -0.0344 0.8199 -0.0464 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 34.6 270.0 43.0 288.7 14.4 147.2 83.2 4.2 2. BD ( 1) N 1 - I 3 90.0 39.0 90.0 24.6 14.4 90.0 223.2 4.2 3. BD ( 1) N 1 - I 4 145.4 270.0 137.0 288.7 14.4 32.8 83.2 4.2 7. LP ( 2) I 2 -- -- 59.9 57.1 -- -- -- -- 8. LP ( 3) I 2 -- -- 73.8 156.8 -- -- -- -- 10. LP ( 2) I 3 -- -- 0.0 0.0 -- -- -- -- 11. LP ( 3) I 3 -- -- 90.0 128.1 -- -- -- -- 13. LP ( 2) I 4 -- -- 120.1 57.1 -- -- -- -- 14. LP ( 3) I 4 -- -- 106.2 156.8 -- -- -- -- 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 1.11 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 2.33 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 1.10 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 2.34 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 1.99849 -0.49947 2. BD ( 1) N 1 - I 3 1.99849 -0.49950 3. BD ( 1) N 1 - I 4 1.99849 -0.49947 4. CR ( 1) N 1 1.99995 -14.38229 5. LP ( 1) N 1 1.99888 -0.67856 6. LP ( 1) I 2 1.99963 -0.61225 7. LP ( 2) I 2 1.98245 -0.29153 38(v),37(v) 8. LP ( 3) I 2 1.95446 -0.33425 37(v),38(v) 9. LP ( 1) I 3 1.99963 -0.61227 10. LP ( 2) I 3 1.98239 -0.29155 36(v),38(v) 11. LP ( 3) I 3 1.95443 -0.33423 36(v),38(v) 12. LP ( 1) I 4 1.99963 -0.61225 13. LP ( 2) I 4 1.98245 -0.29153 36(v),37(v) 14. LP ( 3) I 4 1.95446 -0.33425 37(v),36(v) 15. RY*( 1) N 1 0.00136 1.09023 16. RY*( 2) N 1 0.00104 0.98269 17. RY*( 3) N 1 0.00104 0.98253 18. RY*( 4) N 1 0.00037 1.48634 19. RY*( 5) N 1 0.00037 1.48648 20. RY*( 6) N 1 0.00031 0.68875 21. RY*( 7) N 1 0.00022 1.64396 22. RY*( 8) N 1 0.00022 1.64411 23. RY*( 9) N 1 0.00000 1.57329 24. RY*( 1) I 2 0.00070 1.52207 25. RY*( 2) I 2 0.00052 0.41282 26. RY*( 3) I 2 0.00026 1.99429 27. RY*( 4) I 2 0.00001 6.75805 28. RY*( 1) I 3 0.00070 1.51820 29. RY*( 2) I 3 0.00052 0.41285 30. RY*( 3) I 3 0.00026 1.99363 31. RY*( 4) I 3 0.00001 6.76195 32. RY*( 1) I 4 0.00070 1.52207 33. RY*( 2) I 4 0.00052 0.41282 34. RY*( 3) I 4 0.00026 1.99429 35. RY*( 4) I 4 0.00001 6.75805 36. BD*( 1) N 1 - I 2 0.06222 -0.09548 37. BD*( 1) N 1 - I 3 0.06229 -0.09547 38. BD*( 1) N 1 - I 4 0.06222 -0.09548 ------------------------------- Total Lewis 165.80386 ( 99.8818%) Valence non-Lewis 0.18672 ( 0.1125%) Rydberg non-Lewis 0.00943 ( 0.0057%) ------------------------------- Total unit 1 166.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-027|FOpt|RB3LYP|Gen|I3N1|LE1517|01-May- 2019|0||# opt b3lyp/gen pop=nbo geom=connectivity pseudo=read gfinput| |NH3 FREQUENCY||0,1|N,0.,-0.0016327481,0.031383491|I,1.7983025129,-1.0 412891691,-0.6433466286|I,0.,2.0750180045,-0.6448507167|I,-1.798302512 9,-1.0412891691,-0.6433466286||Version=EM64W-G09RevD.01|State=1-A'|HF= -88.808677|RMSD=1.568e-009|RMSF=4.671e-005|Dipole=0.,-0.0003185,-0.514 4653|Quadrupole=1.6965339,1.7064442,-3.4029781,0.,0.,-0.0022691|PG=CS [SG(I1N1),X(I2)]||@ CHRISTMAS IS ON TOP OF A STEEP HILL. THE CLOSER YOU GET, THE STEEPER THE HILL IS. -- LINUS, OF PEANUTS Job cpu time: 0 days 0 hours 1 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 01 15:13:53 2019.