Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11368. 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 14-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ag7017\year2complab\ALEXGS_ni3_secondgo2.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_secondgo2 -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.11923 I -1.6185 -0.93444 -0.67333 I 1.6185 -0.93444 -0.67333 I 0. 1.86889 -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) 105.7445 estimate D2E/DX2 ! ! A2 A(2,1,4) 105.7446 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 1.618502 -0.934444 -0.673334 4 53 0 0.000000 1.868886 -0.673334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.030000 0.000000 3 I 2.030000 3.237005 0.000000 4 I 2.030000 3.237007 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 -0.934443 -1.618502 4 53 0 -0.033422 1.868887 0.000000 --------------------------------------------------------------------- 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 0.054344 0.054397 2 I 0.054344 6.842024 -0.120572 -0.120552 3 I 0.054344 -0.120572 6.842024 -0.120552 4 I 0.054397 -0.120552 -0.120552 6.841923 Mulliken charges: 1 1 N -1.034297 2 I 0.344756 3 I 0.344756 4 I 0.344785 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 0.344756 4 I 0.344785 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: alexgs_ni3_secondgo2 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) 1.91739 -0.65488 24 I 3 S Ryd( 6S) 0.00071 9.64139 25 I 3 px Val( 5p) 1.79722 -0.28070 26 I 3 px Ryd( 6p) 0.00216 0.38486 27 I 3 py Val( 5p) 1.72561 -0.28211 28 I 3 py Ryd( 6p) 0.00224 0.43039 29 I 3 pz Val( 5p) 1.19920 -0.25584 30 I 3 pz Ryd( 6p) 0.00323 0.46500 31 I 4 S Val( 5S) 1.91737 -0.65486 32 I 4 S Ryd( 6S) 0.00071 9.64140 33 I 4 px Val( 5p) 1.79726 -0.28070 34 I 4 px Ryd( 6p) 0.00216 0.38484 35 I 4 py Val( 5p) 0.93603 -0.24270 36 I 4 py Ryd( 6p) 0.00373 0.48230 37 I 4 pz Val( 5p) 1.98872 -0.29519 38 I 4 pz Ryd( 6p) 0.00174 0.41324 [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 0.35224 46.00000 6.63942 0.00834 52.64776 I 4 0.35227 46.00000 6.63938 0.00834 52.64773 ======================================================================= * 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%) 0.8191* 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 3 s( 5.71%)p16.51( 94.29%) -0.2372 -0.0293 -0.3786 0.0366 -0.4453 0.0347 -0.7714 0.0601 3. (1.99712) BD ( 1) N 1 - I 4 ( 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 4 s( 5.71%)p16.51( 94.29%) 0.2372 0.0292 0.3785 -0.0366 -0.8908 0.0693 0.0000 0.0000 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%) 0.7722 -0.0022 -0.6320 -0.0024 0.0321 0.0072 0.0555 0.0124 10. (1.98913) LP ( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0004 0.0000 0.0003 0.0000 -0.8661 -0.0122 0.4997 0.0070 11. (1.97711) LP ( 3) I 3 s( 34.74%)p 1.88( 65.26%) 0.5894 -0.0007 0.6750 0.0105 -0.2213 -0.0015 -0.3845 -0.0026 12. (1.99967) LP ( 1) I 4 s( 59.62%)p 0.68( 40.38%) 0.7721 -0.0022 -0.6321 -0.0025 -0.0641 -0.0144 0.0000 0.0000 13. (1.98912) LP ( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0141 14. (1.97712) LP ( 3) I 4 s( 34.75%)p 1.88( 65.25%) 0.5895 -0.0007 0.6750 0.0104 0.4436 0.0030 0.0000 0.0000 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 -0.0005 -0.0122 0.8658 0.0070 -0.5003 29. (0.00099) RY*( 2) I 3 s( 8.75%)p10.42( 91.25%) 0.0013 0.2959 -0.0058 0.9356 0.0080 -0.0957 0.0138 -0.1664 30. (0.00056) RY*( 3) I 3 s( 26.30%)p 2.80( 73.70%) -0.0096 0.5127 -0.0377 -0.3234 -0.0365 -0.3959 -0.0633 -0.6848 31. (0.00002) RY*( 4) I 3 s( 64.87%)p 0.54( 35.13%) 32. (0.00135) RY*( 1) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0141 0.9999 33. (0.00099) RY*( 2) I 4 s( 8.75%)p10.42( 91.25%) 0.0014 0.2959 -0.0057 0.9357 -0.0160 0.1913 0.0000 0.0000 34. (0.00056) RY*( 3) I 4 s( 26.32%)p 2.80( 73.68%) -0.0096 0.5129 -0.0377 -0.3229 0.0731 0.7911 0.0000 0.0000 35. (0.00002) RY*( 4) I 4 s( 64.85%)p 0.54( 35.15%) 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. (0.03262) 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 0.3509 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 3 s( 5.71%)p16.51( 94.29%) 0.2372 0.0293 0.3786 -0.0366 0.4453 -0.0347 0.7714 -0.0601 38. (0.03260) 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 -0.3510 -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 4 s( 5.71%)p16.51( 94.29%) -0.2372 -0.0292 -0.3785 0.0366 0.8908 -0.0693 0.0000 0.0000 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 37.1 229.7 40.6 222.3 5.8 -- -- -- 2. BD ( 1) N 1 - I 3 142.9 229.7 139.4 222.3 5.8 -- -- -- 3. BD ( 1) N 1 - I 4 90.0 113.0 90.0 118.8 5.8 -- -- -- 5. LP ( 1) N 1 -- -- 90.0 0.0 -- -- -- -- 6. LP ( 1) I 2 -- -- 96.1 176.5 -- -- -- -- 7. LP ( 2) I 2 -- -- 120.0 270.0 -- -- -- -- 8. LP ( 3) I 2 -- -- 61.8 342.0 -- -- -- -- 9. LP ( 1) I 3 -- -- 83.9 176.5 -- -- -- -- 10. LP ( 2) I 3 -- -- 60.0 270.0 -- -- -- -- 11. LP ( 3) I 3 -- -- 118.2 342.0 -- -- -- -- 12. LP ( 1) I 4 -- -- 90.0 187.0 -- -- -- -- 13. LP ( 2) I 4 -- -- 0.0 0.0 -- -- -- -- 14. LP ( 3) I 4 -- -- 90.0 33.1 -- -- -- -- 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 0.60 0.27 0.011 7. LP ( 2) I 2 / 38. BD*( 1) N 1 - I 4 0.61 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 / 36. BD*( 1) N 1 - I 2 0.60 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 / 16. RY*( 2) N 1 0.61 1.36 0.026 13. LP ( 2) I 4 / 36. BD*( 1) N 1 - I 2 0.61 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 -0.58733 3. BD ( 1) N 1 - I 4 1.99712 -0.58734 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 38(v),37(v) 8. LP ( 3) I 2 1.97711 -0.41773 37(v),38(v) 9. LP ( 1) I 3 1.99967 -0.52436 10. LP ( 2) I 3 1.98913 -0.29539 38(v),36(v) 11. LP ( 3) I 3 1.97711 -0.41773 36(v),38(v) 12. LP ( 1) I 4 1.99967 -0.52431 13. LP ( 2) I 4 1.98912 -0.29534 16(v),36(v),37(v) 14. LP ( 3) I 4 1.97712 -0.41776 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 0.41326 29. RY*( 2) I 3 0.00099 1.21564 30. RY*( 3) I 3 0.00056 3.56667 31. RY*( 4) I 3 0.00002 5.69435 32. RY*( 1) I 4 0.00135 0.41339 33. RY*( 2) I 4 0.00099 1.21530 34. RY*( 3) I 4 0.00056 3.56868 35. RY*( 4) I 4 0.00002 5.69269 36. BD*( 1) N 1 - I 2 0.03262 -0.02850 37. BD*( 1) N 1 - I 3 0.03262 -0.02850 38. BD*( 1) N 1 - I 4 0.03260 -0.02849 ------------------------------- 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 0.056428134 -0.032309431 -0.004423502 4 53 0.000000000 0.064843986 -0.004714335 ------------------------------------------------------------------- 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 0.052638566 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=-8.21976996D-02 EMin= 9.75359041D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.577 Iteration 1 RMS(Cart)= 0.18203833 RMS(Int)= 0.01003319 Iteration 2 RMS(Cart)= 0.00776919 RMS(Int)= 0.00755928 Iteration 3 RMS(Cart)= 0.00019265 RMS(Int)= 0.00755845 Iteration 4 RMS(Cart)= 0.00000330 RMS(Int)= 0.00755845 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00755845 ClnCor: largest displacement from symmetrization is 2.54D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.83614 0.06161 0.00000 0.14256 0.14256 3.97871 R2 3.83614 0.06161 0.00000 0.14256 0.14256 3.97871 R3 3.83614 0.06150 0.00000 0.14232 0.14232 3.97847 A1 1.84559 0.01209 0.00000 0.07736 0.06392 1.90951 A2 1.84559 0.04940 0.00000 0.10678 0.09933 1.94492 A3 1.84559 0.04940 0.00000 0.10678 0.09933 1.94492 D1 -1.95239 -0.05472 0.00000 -0.17564 -0.18604 -2.13843 Item Value Threshold Converged? Maximum Force 0.061607 0.000450 NO RMS Force 0.052639 0.000300 NO Maximum Displacement 0.272383 0.001800 NO RMS Displacement 0.184900 0.001200 NO Predicted change in Energy=-3.898179D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.011429 0.016643 2 53 0 -1.718402 -1.012228 -0.640699 3 53 0 1.718402 -1.012228 -0.640699 4 53 0 0.000000 2.013025 -0.636012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.105440 0.000000 3 I 2.105440 3.436804 0.000000 4 I 2.105313 3.479237 3.479237 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 0.520649 0.351682 0.000000 2 53 0 0.520649 -0.864859 1.718402 3 53 0 0.520649 -0.864859 -1.718402 4 53 0 -1.110062 1.683270 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6691477 0.6478483 0.3316722 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 59.3975244951 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= 8.02D-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_secondgo2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.959722 0.000000 0.000000 -0.280952 Ang= -32.63 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) = -88.8041251001 A.U. after 16 cycles NFock= 16 Conv=0.48D-09 -V/T= 2.3894 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 -0.001376036 0.009543256 2 53 -0.019459616 -0.009171311 -0.003110702 3 53 0.019459616 -0.009171311 -0.003110702 4 53 0.000000000 0.019718657 -0.003321852 ------------------------------------------------------------------- Cartesian Forces: Max 0.019718657 RMS 0.010945926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021293158 RMS 0.014580800 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= -2.79D-02 DEPred=-3.90D-02 R= 7.15D-01 TightC=F SS= 1.41D+00 RLast= 3.45D-01 DXNew= 5.0454D-01 1.0363D+00 Trust test= 7.15D-01 RLast= 3.45D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.17848 R2 0.01139 0.17848 R3 0.01303 0.01303 0.18181 A1 -0.01600 -0.01600 -0.01571 0.23545 A2 0.01674 0.01674 0.01861 -0.01590 0.27303 A3 0.01674 0.01674 0.01861 -0.01590 0.02303 D1 -0.04885 -0.04885 -0.05054 -0.00755 -0.05611 A3 D1 A3 0.27303 D1 -0.05611 0.05506 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09637 0.16701 0.16708 0.19926 0.25000 Eigenvalues --- 0.35693 RFO step: Lambda=-3.31283566D-03 EMin= 9.63661325D-02 Quartic linear search produced a step of 0.58626. Iteration 1 RMS(Cart)= 0.11080949 RMS(Int)= 0.00489768 Iteration 2 RMS(Cart)= 0.00176843 RMS(Int)= 0.00462270 Iteration 3 RMS(Cart)= 0.00001336 RMS(Int)= 0.00462270 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00462270 ClnCor: largest displacement from symmetrization is 5.17D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97871 0.02129 0.08358 0.05986 0.14344 4.12215 R2 3.97871 0.02129 0.08358 0.05986 0.14344 4.12215 R3 3.97847 0.01982 0.08344 0.04635 0.12979 4.10825 A1 1.90951 0.00559 0.03747 0.03150 0.06084 1.97035 A2 1.94492 0.00315 0.05823 -0.05668 -0.00322 1.94170 A3 1.94492 0.00315 0.05823 -0.05668 -0.00322 1.94170 D1 -2.13843 -0.01173 -0.10907 0.04050 -0.07472 -2.21315 Item Value Threshold Converged? Maximum Force 0.021293 0.000450 NO RMS Force 0.014581 0.000300 NO Maximum Displacement 0.187955 0.001800 NO RMS Displacement 0.111542 0.001200 NO Predicted change in Energy=-2.260251D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.007861 0.003377 2 53 0 -1.817864 -1.031121 -0.634259 3 53 0 1.817864 -1.031121 -0.634259 4 53 0 0.000000 2.070100 -0.635628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.181346 0.000000 3 I 2.181346 3.635728 0.000000 4 I 2.173993 3.594747 3.594747 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 0.524025 0.314714 0.000000 2 53 0 0.524025 -0.890956 1.817864 3 53 0 0.524025 -0.890956 -1.817864 4 53 0 -1.117260 1.740347 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6169554 0.5986367 0.3058513 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 57.2595799169 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= 8.55D-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_secondgo2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000000 0.000000 0.005967 Ang= 0.68 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) = -88.8084777603 A.U. after 17 cycles NFock= 17 Conv=0.18D-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 0.000528385 0.003790902 2 53 0.001488832 -0.000675900 -0.001374800 3 53 -0.001488832 -0.000675900 -0.001374800 4 53 0.000000000 0.000823414 -0.001041302 ------------------------------------------------------------------- Cartesian Forces: Max 0.003790902 RMS 0.001458867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004895102 RMS 0.002350930 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 1 2 3 DE= -4.35D-03 DEPred=-2.26D-03 R= 1.93D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-01 DXNew= 8.4853D-01 7.7826D-01 Trust test= 1.93D+00 RLast= 2.59D-01 DXMaxT set to 7.78D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15886 R2 -0.00822 0.15886 R3 -0.01004 -0.01004 0.15592 A1 -0.01422 -0.01422 -0.01563 0.23856 A2 0.00393 0.00393 0.00490 -0.01688 0.26720 A3 0.00393 0.00393 0.00490 -0.01688 0.01720 D1 -0.03227 -0.03227 -0.03114 -0.00891 -0.04579 A3 D1 A3 0.26720 D1 -0.04579 0.04120 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09188 0.15777 0.16708 0.16831 0.25000 Eigenvalues --- 0.30947 RFO step: Lambda=-3.00921877D-04 EMin= 9.18816660D-02 Quartic linear search produced a step of -0.06661. Iteration 1 RMS(Cart)= 0.02691850 RMS(Int)= 0.00037781 Iteration 2 RMS(Cart)= 0.00040824 RMS(Int)= 0.00011333 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00011333 ClnCor: largest displacement from symmetrization is 1.25D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12215 -0.00053 -0.00955 0.01241 0.00286 4.12501 R2 4.12215 -0.00053 -0.00955 0.01241 0.00286 4.12501 R3 4.10825 0.00111 -0.00864 0.02110 0.01245 4.12070 A1 1.97035 -0.00359 -0.00405 -0.02624 -0.03050 1.93985 A2 1.94170 -0.00009 0.00021 -0.00374 -0.00364 1.93806 A3 1.94170 -0.00009 0.00021 -0.00374 -0.00364 1.93806 D1 -2.21315 0.00490 0.00498 0.04057 0.04539 -2.16776 Item Value Threshold Converged? Maximum Force 0.004895 0.000450 NO RMS Force 0.002351 0.000300 NO Maximum Displacement 0.041746 0.001800 NO RMS Displacement 0.027124 0.001200 NO Predicted change in Energy=-1.679287D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.000165 0.025468 2 53 0 -1.800518 -1.037901 -0.642450 3 53 0 1.800518 -1.037901 -0.642450 4 53 0 0.000000 2.075965 -0.641336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.182859 0.000000 3 I 2.182859 3.601036 0.000000 4 I 2.180583 3.596947 3.596947 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 0.537771 0.345876 0.000000 2 53 0 0.537771 -0.888227 1.800518 3 53 0 0.537771 -0.888227 -1.800518 4 53 0 -1.146569 1.730772 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6116046 0.6097672 0.3075792 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 57.2669359943 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= 8.48D-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_secondgo2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.000000 0.000000 -0.006982 Ang= -0.80 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) = -88.8086721771 A.U. after 14 cycles NFock= 14 Conv=0.36D-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 -0.000045792 0.000872607 2 53 0.000069409 -0.000148346 -0.000334261 3 53 -0.000069409 -0.000148346 -0.000334261 4 53 0.000000000 0.000342483 -0.000204084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000872607 RMS 0.000316174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000855655 RMS 0.000414365 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= -1.94D-04 DEPred=-1.68D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 5.65D-02 DXNew= 1.3089D+00 1.6939D-01 Trust test= 1.16D+00 RLast= 5.65D-02 DXMaxT set to 7.78D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15832 R2 -0.00877 0.15832 R3 -0.01018 -0.01018 0.15504 A1 -0.01710 -0.01710 0.00364 0.09315 A2 0.00240 0.00240 0.01719 -0.07532 0.25321 A3 0.00240 0.00240 0.01719 -0.07532 0.00321 D1 -0.03178 -0.03178 -0.02052 -0.01703 -0.03335 A3 D1 A3 0.25321 D1 -0.03335 0.08185 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07858 0.15079 0.16697 0.16708 0.25000 Eigenvalues --- 0.31708 RFO step: Lambda=-2.48306118D-06 EMin= 7.85829163D-02 Quartic linear search produced a step of 0.26162. Iteration 1 RMS(Cart)= 0.00696100 RMS(Int)= 0.00005219 Iteration 2 RMS(Cart)= 0.00003384 RMS(Int)= 0.00004447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004447 ClnCor: largest displacement from symmetrization is 1.51D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12501 0.00011 0.00075 0.00231 0.00306 4.12807 R2 4.12501 0.00011 0.00075 0.00231 0.00306 4.12807 R3 4.12070 0.00041 0.00326 0.00240 0.00566 4.12637 A1 1.93985 -0.00047 -0.00798 0.00052 -0.00754 1.93231 A2 1.93806 -0.00017 -0.00095 -0.00097 -0.00196 1.93610 A3 1.93806 -0.00017 -0.00095 -0.00097 -0.00196 1.93610 D1 -2.16776 0.00086 0.01187 0.00073 0.01255 -2.15521 Item Value Threshold Converged? Maximum Force 0.000856 0.000450 NO RMS Force 0.000414 0.000300 NO Maximum Displacement 0.012860 0.001800 NO RMS Displacement 0.006978 0.001200 NO Predicted change in Energy=-6.992485D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.001352 0.032273 2 53 0 -1.797184 -1.039578 -0.644882 3 53 0 1.797184 -1.039578 -0.644882 4 53 0 0.000000 2.077802 -0.643278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.184478 0.000000 3 I 2.184478 3.594368 0.000000 4 I 2.183579 3.598324 3.598324 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 0.542312 0.354850 0.000000 2 53 0 0.542312 -0.886953 1.797184 3 53 0 0.542312 -0.886953 -1.797184 4 53 0 -1.156250 1.727038 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6118930 0.6101149 0.3078023 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 57.2408560531 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= 8.46D-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_secondgo2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002367 Ang= -0.27 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) = -88.8086764553 A.U. after 10 cycles NFock= 10 Conv=0.25D-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 -0.000130255 -0.000135993 2 53 -0.000088590 0.000055835 0.000014349 3 53 0.000088590 0.000055835 0.000014349 4 53 0.000000000 0.000018586 0.000107295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135993 RMS 0.000076191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000228053 RMS 0.000124120 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= -4.28D-06 DEPred=-6.99D-06 R= 6.12D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-02 DXNew= 1.3089D+00 4.9546D-02 Trust test= 6.12D-01 RLast= 1.65D-02 DXMaxT set to 7.78D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15814 R2 -0.00894 0.15814 R3 -0.01124 -0.01124 0.15318 A1 -0.00508 -0.00508 0.01639 0.08690 A2 0.00907 0.00907 0.02751 -0.07290 0.26435 A3 0.00907 0.00907 0.02751 -0.07290 0.01435 D1 -0.02569 -0.02569 -0.01289 -0.03140 -0.02630 A3 D1 A3 0.26435 D1 -0.02630 0.07700 ITU= 1 1 1 1 0 Eigenvalues --- 0.07694 0.15576 0.16708 0.16720 0.25000 Eigenvalues --- 0.32312 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-3.06554977D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81516 0.18484 Iteration 1 RMS(Cart)= 0.00152484 RMS(Int)= 0.00000233 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000205 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000205 ClnCor: largest displacement from symmetrization is 7.05D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12807 0.00003 -0.00057 0.00038 -0.00018 4.12788 R2 4.12807 0.00003 -0.00057 0.00038 -0.00018 4.12788 R3 4.12637 0.00000 -0.00105 0.00063 -0.00042 4.12594 A1 1.93231 0.00023 0.00139 0.00039 0.00178 1.93410 A2 1.93610 -0.00005 0.00036 -0.00028 0.00008 1.93618 A3 1.93610 -0.00005 0.00036 -0.00028 0.00008 1.93618 D1 -2.15521 -0.00022 -0.00232 -0.00010 -0.00241 -2.15762 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000124 0.000300 YES Maximum Displacement 0.002084 0.001800 NO RMS Displacement 0.001524 0.001200 NO Predicted change in Energy=-4.583664D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000808 0.031170 2 53 0 -1.798212 -1.039137 -0.644455 3 53 0 1.798212 -1.039137 -0.644455 4 53 0 0.000000 2.077464 -0.643028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.184381 0.000000 3 I 2.184381 3.596424 0.000000 4 I 2.183356 3.598162 3.598162 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 0.541723 0.353175 0.000000 2 53 0 0.541723 -0.886969 1.798212 3 53 0 0.541723 -0.886969 -1.798212 4 53 0 -1.154993 1.727292 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6112187 0.6104377 0.3077036 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 57.2396439495 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: "\\icnas1.cc.ic.ac.uk\ag7017\year2complab\ALEXGS_ni3_secondgo2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000277 Ang= 0.03 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) = -88.8086772498 A.U. after 9 cycles NFock= 9 Conv=0.29D-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 -0.000071926 0.000009310 2 53 0.000000308 0.000019366 -0.000040736 3 53 -0.000000308 0.000019366 -0.000040736 4 53 0.000000000 0.000033193 0.000072162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072162 RMS 0.000036100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029301 RMS 0.000019685 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= -7.95D-07 DEPred=-4.58D-07 R= 1.73D+00 Trust test= 1.73D+00 RLast= 3.04D-03 DXMaxT set to 7.78D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15899 R2 -0.00810 0.15899 R3 -0.01279 -0.01279 0.15236 A1 -0.00318 -0.00318 0.00946 0.08167 A2 0.01109 0.01109 0.03225 -0.06372 0.26281 A3 0.01109 0.01109 0.03225 -0.06372 0.01281 D1 -0.02688 -0.02688 -0.00512 -0.02885 -0.03356 A3 D1 A3 0.26281 D1 -0.03356 0.07265 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.07871 0.14187 0.16708 0.17247 0.25000 Eigenvalues --- 0.31713 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.23795 -0.19427 -0.04368 Iteration 1 RMS(Cart)= 0.00013831 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000045 ClnCor: largest displacement from symmetrization is 8.82D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12788 -0.00001 0.00009 -0.00011 -0.00002 4.12786 R2 4.12788 -0.00001 0.00009 -0.00011 -0.00002 4.12786 R3 4.12594 0.00003 0.00015 0.00011 0.00025 4.12620 A1 1.93410 0.00003 0.00010 0.00004 0.00014 1.93423 A2 1.93618 -0.00002 -0.00007 -0.00003 -0.00010 1.93608 A3 1.93618 -0.00002 -0.00007 -0.00003 -0.00010 1.93608 D1 -2.15762 0.00000 -0.00003 -0.00001 -0.00003 -2.15766 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000228 0.001800 YES RMS Displacement 0.000138 0.001200 YES Predicted change in Energy=-6.786309D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1844 -DE/DX = 0.0 ! ! R2 R(1,3) 2.1844 -DE/DX = 0.0 ! ! R3 R(1,4) 2.1834 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.8155 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.935 -DE/DX = 0.0 ! ! A3 A(3,1,4) 110.935 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -123.6228 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000808 0.031170 2 53 0 -1.798212 -1.039137 -0.644455 3 53 0 1.798212 -1.039137 -0.644455 4 53 0 0.000000 2.077464 -0.643028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.184381 0.000000 3 I 2.184381 3.596424 0.000000 4 I 2.183356 3.598162 3.598162 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 0.541723 0.353175 0.000000 2 53 0 0.541723 -0.886969 1.798212 3 53 0 0.541723 -0.886969 -1.798212 4 53 0 -1.154993 1.727292 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6112187 0.6104377 0.3077036 ********************************************************************** 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 -0.87752 -0.70081 -0.70065 -0.63512 Alpha occ. eigenvalues -- -0.42275 -0.42263 -0.37560 -0.30234 -0.30227 Alpha occ. eigenvalues -- -0.28104 -0.28095 -0.26773 -0.25769 Alpha virt. eigenvalues -- -0.16912 -0.09082 -0.09061 0.34121 0.34671 Alpha virt. eigenvalues -- 0.34678 0.36508 0.36518 0.36898 0.40338 Alpha virt. eigenvalues -- 0.40346 0.44566 0.69016 0.78028 0.78063 Alpha virt. eigenvalues -- 0.99432 1.62995 1.63002 1.67677 1.70536 Alpha virt. eigenvalues -- 1.70552 8.59307 10.07633 10.07913 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.535503 0.076186 0.076186 0.076055 2 I 0.076186 6.778496 -0.054679 -0.054372 3 I 0.076186 -0.054679 6.778496 -0.054372 4 I 0.076055 -0.054372 -0.054372 6.777497 Mulliken charges: 1 1 N -0.763930 2 I 0.254369 3 I 0.254369 4 I 0.255192 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.763930 2 I 0.254369 3 I 0.254369 4 I 0.255192 Electronic spatial extent (au): = 476.4832 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0984 Y= -0.7093 Z= 0.0000 Tot= 1.3075 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.4001 YY= -63.5962 ZZ= -61.5858 XY= -3.1413 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5394 YY= 0.2645 ZZ= 2.2749 XY= -3.1413 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.0800 YYY= -0.0608 ZZZ= 0.0000 XYY= -9.1725 XXY= 5.9279 XXZ= 0.0000 XZZ= 2.8085 YZZ= -18.4853 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -345.2952 YYYY= -637.9848 ZZZZ= -804.9128 XXXY= 157.1607 XXXZ= 0.0000 YYYX= 146.5014 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -148.5594 XXZZ= -209.3427 YYZZ= -230.5211 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 48.2607 N-N= 5.723964394948D+01 E-N=-3.074058027033D+02 KE= 6.374287896841D+01 Symmetry A' KE= 5.774090196183D+01 Symmetry A" KE= 6.001977006582D+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_secondgo2 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) 1.86231 -0.81107 3 N 1 S Ryd( 3S) 0.00133 1.02258 4 N 1 px Val( 2p) 1.40720 -0.30791 5 N 1 px Ryd( 3p) 0.00070 0.71024 6 N 1 py Val( 2p) 1.31363 -0.31197 7 N 1 py Ryd( 3p) 0.00080 0.76502 8 N 1 pz Val( 2p) 1.24588 -0.31487 9 N 1 pz Ryd( 3p) 0.00087 0.80440 10 N 1 dxy Ryd( 3d) 0.00168 1.66701 11 N 1 dxz Ryd( 3d) 0.00086 1.63016 12 N 1 dyz Ryd( 3d) 0.00203 1.67746 13 N 1 dx2y2 Ryd( 3d) 0.00146 1.64472 14 N 1 dz2 Ryd( 3d) 0.00110 1.65537 15 I 2 S Val( 5S) 1.94419 -0.66386 16 I 2 S Ryd( 6S) 0.00025 9.44839 17 I 2 px Val( 5p) 1.96116 -0.29024 18 I 2 px Ryd( 6p) 0.00053 0.39745 19 I 2 py Val( 5p) 1.64101 -0.27487 20 I 2 py Ryd( 6p) 0.00155 0.41235 21 I 2 pz Val( 5p) 1.16951 -0.25942 22 I 2 pz Ryd( 6p) 0.00215 0.44089 23 I 3 S Val( 5S) 1.94419 -0.66386 24 I 3 S Ryd( 6S) 0.00025 9.44839 25 I 3 px Val( 5p) 1.96116 -0.29024 26 I 3 px Ryd( 6p) 0.00053 0.39745 27 I 3 py Val( 5p) 1.64101 -0.27487 28 I 3 py Ryd( 6p) 0.00155 0.41235 29 I 3 pz Val( 5p) 1.16951 -0.25942 30 I 3 pz Ryd( 6p) 0.00215 0.44089 31 I 4 S Val( 5S) 1.94401 -0.66386 32 I 4 S Ryd( 6S) 0.00026 9.44745 33 I 4 px Val( 5p) 1.35176 -0.26000 34 I 4 px Ryd( 6p) 0.00221 0.40716 35 I 4 py Val( 5p) 1.43721 -0.27313 36 I 4 py Ryd( 6p) 0.00124 0.43055 37 I 4 pz Val( 5p) 1.98201 -0.29149 38 I 4 pz Ryd( 6p) 0.00080 0.41269 [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 -0.83979 1.99995 5.82901 0.01082 7.83979 I 2 0.27964 46.00000 6.71587 0.00449 52.72036 I 3 0.27964 46.00000 6.71587 0.00449 52.72036 I 4 0.28051 46.00000 6.71498 0.00451 52.71949 ======================================================================= * Total * 0.00000 139.99995 25.97573 0.02431 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 165.97569 ( 99.9854% of 166) Natural Rydberg Basis 0.02431 ( 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) 1.90 165.80382 0.19618 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 25.80387 ( 99.246% of 26) ================== ============================ Total Lewis 165.80382 ( 99.882% of 166) ----------------------------------------------------- Valence non-Lewis 0.18675 ( 0.113% of 166) Rydberg non-Lewis 0.00943 ( 0.006% of 166) ================== ============================ Total non-Lewis 0.19618 ( 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( 6.88%)p13.51( 92.99%)d 0.02( 0.12%) 0.0000 -0.2621 -0.0104 0.2091 0.0020 0.6222 -0.0002 -0.7065 0.0020 -0.0143 0.0138 0.0268 0.0102 -0.0049 ( 37.18%) 0.6098* I 2 s( 4.11%)p23.34( 95.89%) -0.2021 -0.0156 0.0554 0.0038 -0.5297 0.0344 0.8197 -0.0463 2. (1.99849) BD ( 1) N 1 - I 3 ( 62.82%) 0.7926* N 1 s( 6.88%)p13.51( 92.99%)d 0.02( 0.12%) 0.0000 -0.2621 -0.0104 0.2091 0.0020 0.6222 -0.0002 0.7065 -0.0020 -0.0143 -0.0138 -0.0268 0.0102 -0.0049 ( 37.18%) 0.6098* I 3 s( 4.11%)p23.34( 95.89%) -0.2021 -0.0156 0.0554 0.0038 -0.5297 0.0344 -0.8197 0.0463 3. (1.99849) BD ( 1) N 1 - I 4 ( 62.83%) 0.7927* N 1 s( 6.91%)p13.46( 92.97%)d 0.02( 0.12%) 0.0000 -0.2626 -0.0105 0.8755 0.0001 -0.4040 0.0028 0.0000 0.0000 0.0161 0.0000 0.0000 -0.0260 0.0176 ( 37.17%) 0.6096* I 4 s( 4.12%)p23.27( 95.88%) -0.2024 -0.0156 -0.7184 0.0476 0.6628 -0.0330 0.0000 0.0000 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( 20.62%)d 0.00( 0.05%) 0.0000 0.8907 -0.0047 0.3809 0.0099 0.2470 0.0065 0.0000 0.0000 -0.0169 0.0000 0.0000 -0.0076 0.0107 6. (1.99963) LP ( 1) I 2 s( 83.37%)p 0.20( 16.63%) 0.9130 -0.0014 -0.3078 -0.0028 -0.2551 0.0027 0.0806 -0.0066 7. (1.98250) LP ( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0001 0.0000 -0.4704 -0.0055 0.7263 0.0086 0.5011 0.0059 8. (1.95453) LP ( 3) I 2 s( 12.55%)p 6.97( 87.45%) 0.3542 0.0005 0.8251 0.0087 0.3545 0.0030 0.2607 0.0038 9. (1.99963) LP ( 1) I 3 s( 83.37%)p 0.20( 16.63%) 0.9130 -0.0014 -0.3078 -0.0028 -0.2551 0.0027 -0.0806 0.0066 10. (1.98250) LP ( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0001 0.0000 -0.4704 -0.0055 0.7263 0.0086 -0.5011 -0.0059 11. (1.95453) LP ( 3) I 3 s( 12.55%)p 6.97( 87.45%) 0.3542 0.0005 0.8251 0.0087 0.3545 0.0030 -0.2607 -0.0038 12. (1.99963) LP ( 1) I 4 s( 83.39%)p 0.20( 16.61%) 0.9132 -0.0014 -0.3836 0.0034 -0.1375 -0.0069 0.0000 0.0000 13. (1.98228) LP ( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0118 14. (1.95427) LP ( 3) I 4 s( 12.51%)p 6.99( 87.49%) 0.3537 0.0005 0.5784 0.0051 0.7350 0.0086 0.0000 0.0000 15. (0.00136) RY*( 1) N 1 s( 76.56%)p 0.05( 3.79%)d 0.26( 19.65%) 0.0000 -0.0083 0.8750 0.0081 -0.1659 0.0051 -0.1013 0.0000 0.0000 -0.3525 0.0000 0.0000 -0.1578 0.2175 16. (0.00104) RY*( 2) N 1 s( 0.00%)p 1.00( 71.94%)d 0.39( 28.05%) 0.0000 0.0000 0.0059 -0.0050 0.4605 0.0078 -0.7123 0.0000 0.0000 0.2446 0.0000 0.0000 0.0940 0.4603 17. (0.00104) RY*( 3) N 1 s( 0.00%)p 1.00( 71.85%)d 0.39( 28.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0093 0.8476 0.0000 0.2781 -0.4519 0.0000 0.0000 18. (0.00037) RY*( 4) N 1 s( 0.00%)p 1.00( 20.41%)d 3.90( 79.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0020 -0.4518 0.0000 0.8249 -0.3398 0.0000 0.0000 19. (0.00037) RY*( 5) N 1 s( 0.00%)p 1.00( 20.19%)d 3.95( 79.81%) 0.0000 -0.0001 0.0001 -0.0012 0.2498 0.0017 -0.3735 0.0000 0.0000 -0.1264 0.0000 0.0000 -0.6155 -0.6351 20. (0.00031) RY*( 6) N 1 s( 3.00%)p32.02( 96.21%)d 0.26( 0.79%) 0.0000 -0.0111 0.1730 -0.0051 0.8212 -0.0033 0.5364 0.0000 0.0000 -0.0686 0.0000 0.0000 -0.0283 0.0486 21. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 8.05%)d11.42( 91.95%) 0.0000 0.0000 0.0004 0.0228 0.1537 -0.0350 -0.2348 0.0000 0.0000 -0.5441 0.0000 0.0000 0.6978 -0.3696 22. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 7.93%)d11.62( 92.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0417 0.2784 0.0000 0.4918 0.8239 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( 8.16%)p11.25( 91.84%) -0.0062 0.2857 0.0008 -0.0885 -0.0337 -0.5766 0.0495 0.7579 25. (0.00052) RY*( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0003 0.0055 -0.4696 -0.0085 0.7282 -0.0061 0.4991 26. (0.00026) RY*( 3) I 2 s( 17.11%)p 4.84( 82.89%) -0.0004 0.4137 -0.0085 0.8034 -0.0045 0.3685 -0.0014 0.2181 27. (0.00001) RY*( 4) I 2 s( 74.70%)p 0.34( 25.30%) 28. (0.00070) RY*( 1) I 3 s( 8.16%)p11.25( 91.84%) -0.0062 0.2857 0.0008 -0.0885 -0.0337 -0.5766 -0.0495 -0.7579 29. (0.00052) RY*( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0003 0.0055 -0.4696 -0.0085 0.7282 0.0061 -0.4991 30. (0.00026) RY*( 3) I 3 s( 17.11%)p 4.84( 82.89%) -0.0004 0.4137 -0.0085 0.8034 -0.0045 0.3685 0.0014 -0.2181 31. (0.00001) RY*( 4) I 3 s( 74.70%)p 0.34( 25.30%) 32. (0.00070) RY*( 1) I 4 s( 8.08%)p11.38( 91.92%) -0.0062 0.2842 -0.0460 -0.8039 0.0385 0.5190 0.0000 0.0000 33. (0.00052) RY*( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0118 0.9999 34. (0.00026) RY*( 3) I 4 s( 17.12%)p 4.84( 82.88%) -0.0005 0.4138 -0.0074 0.5926 -0.0065 0.6910 0.0000 0.0000 35. (0.00001) RY*( 4) I 4 s( 74.78%)p 0.34( 25.22%) 36. (0.06230) BD*( 1) N 1 - I 2 ( 37.18%) 0.6098* N 1 s( 6.88%)p13.51( 92.99%)d 0.02( 0.12%) 0.0000 0.2621 0.0104 -0.2091 -0.0020 -0.6222 0.0002 0.7065 -0.0020 0.0143 -0.0138 -0.0268 -0.0102 0.0049 ( 62.82%) -0.7926* I 2 s( 4.11%)p23.34( 95.89%) 0.2021 0.0156 -0.0554 -0.0038 0.5297 -0.0344 -0.8197 0.0463 37. (0.06230) BD*( 1) N 1 - I 3 ( 37.18%) 0.6098* N 1 s( 6.88%)p13.51( 92.99%)d 0.02( 0.12%) 0.0000 0.2621 0.0104 -0.2091 -0.0020 -0.6222 0.0002 -0.7065 0.0020 0.0143 0.0138 0.0268 -0.0102 0.0049 ( 62.82%) -0.7926* I 3 s( 4.11%)p23.34( 95.89%) 0.2021 0.0156 -0.0554 -0.0038 0.5297 -0.0344 0.8197 -0.0463 38. (0.06215) BD*( 1) N 1 - I 4 ( 37.17%) 0.6096* N 1 s( 6.91%)p13.46( 92.97%)d 0.02( 0.12%) 0.0000 0.2626 0.0105 -0.8755 -0.0001 0.4040 -0.0028 0.0000 0.0000 -0.0161 0.0000 0.0000 0.0260 -0.0176 ( 62.83%) -0.7927* I 4 s( 4.12%)p23.27( 95.88%) 0.2024 0.0156 0.7184 -0.0476 -0.6628 0.0330 0.0000 0.0000 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 43.0 251.3 14.4 147.2 96.8 4.2 2. BD ( 1) N 1 - I 3 145.4 270.0 137.0 251.3 14.4 32.8 96.8 4.2 3. BD ( 1) N 1 - I 4 90.0 141.0 90.0 155.4 14.4 90.0 316.8 4.2 7. LP ( 2) I 2 -- -- 59.9 122.9 -- -- -- -- 8. LP ( 3) I 2 -- -- 73.7 23.2 -- -- -- -- 10. LP ( 2) I 3 -- -- 120.1 122.9 -- -- -- -- 11. LP ( 3) I 3 -- -- 106.3 23.2 -- -- -- -- 13. LP ( 2) I 4 -- -- 0.0 0.0 -- -- -- -- 14. LP ( 3) I 4 -- -- 90.0 51.9 -- -- -- -- 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 2.32 0.24 0.021 8. LP ( 3) I 2 / 38. BD*( 1) N 1 - I 4 2.34 0.24 0.021 10. LP ( 2) I 3 / 36. BD*( 1) N 1 - I 2 1.10 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 2.32 0.24 0.021 11. LP ( 3) I 3 / 38. BD*( 1) N 1 - I 4 2.34 0.24 0.021 13. LP ( 2) I 4 / 36. BD*( 1) N 1 - I 2 1.11 0.20 0.013 13. LP ( 2) I 4 / 37. BD*( 1) N 1 - I 3 1.11 0.20 0.013 14. LP ( 3) I 4 / 36. BD*( 1) N 1 - I 2 2.35 0.24 0.021 14. LP ( 3) I 4 / 37. BD*( 1) N 1 - I 3 2.35 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 -0.49933 2. BD ( 1) N 1 - I 3 1.99849 -0.49933 3. BD ( 1) N 1 - I 4 1.99849 -0.49975 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 -0.61222 7. LP ( 2) I 2 1.98250 -0.29152 37(v),38(v) 8. LP ( 3) I 2 1.95453 -0.33427 38(v),37(v) 9. LP ( 1) I 3 1.99963 -0.61222 10. LP ( 2) I 3 1.98250 -0.29152 36(v),38(v) 11. LP ( 3) I 3 1.95453 -0.33427 38(v),36(v) 12. LP ( 1) I 4 1.99963 -0.61237 13. LP ( 2) I 4 1.98228 -0.29159 36(v),37(v) 14. LP ( 3) I 4 1.95427 -0.33417 36(v),37(v) 15. RY*( 1) N 1 0.00136 1.09020 16. RY*( 2) N 1 0.00104 0.98235 17. RY*( 3) N 1 0.00104 0.98289 18. RY*( 4) N 1 0.00037 1.48567 19. RY*( 5) N 1 0.00037 1.48712 20. RY*( 6) N 1 0.00031 0.68878 21. RY*( 7) N 1 0.00022 1.64384 22. RY*( 8) N 1 0.00022 1.64422 23. RY*( 9) N 1 0.00000 1.57332 24. RY*( 1) I 2 0.00070 1.52390 25. RY*( 2) I 2 0.00052 0.41284 26. RY*( 3) I 2 0.00026 1.99323 27. RY*( 4) I 2 0.00001 6.75744 28. RY*( 1) I 3 0.00070 1.52390 29. RY*( 2) I 3 0.00052 0.41284 30. RY*( 3) I 3 0.00026 1.99323 31. RY*( 4) I 3 0.00001 6.75744 32. RY*( 1) I 4 0.00070 1.51375 33. RY*( 2) I 4 0.00052 0.41279 34. RY*( 3) I 4 0.00026 1.99612 35. RY*( 4) I 4 0.00001 6.76347 36. BD*( 1) N 1 - I 2 0.06230 -0.09559 37. BD*( 1) N 1 - I 3 0.06230 -0.09559 38. BD*( 1) N 1 - I 4 0.06215 -0.09527 ------------------------------- Total Lewis 165.80382 ( 99.8818%) Valence non-Lewis 0.18675 ( 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-135-050|FOpt|RB3LYP|Gen|I3N1|AG7017|14-May- 2019|0||# opt b3lyp/gen pop=nbo geom=connectivity gfinput pseudo=read| |alexgs_ni3_secondgo2||0,1|N,0.,0.0008080634,0.0311702234|I,-1.7982120 045,-1.0391369748,-0.644455225|I,1.7982120045,-1.0391369748,-0.6444552 25|I,0.,2.0774638862,-0.6430281034||Version=EM64W-G09RevD.01|State=1-A '|HF=-88.8086772|RMSD=2.867e-009|RMSF=3.610e-005|Dipole=0.,0.0014143,- 0.5144024|Quadrupole=1.6913176,1.7118848,-3.4032024,0.,0.,0.0032176|PG =CS [SG(I1N1),X(I2)]||@ The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman Job cpu time: 0 days 0 hours 1 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 14 18:18:15 2019.