Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12760. 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 23-May-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\saa2417\Year 2\MO Lab\NI3 New\Ni3_optimisation+freq_ne w.chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # opt freq 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; ---------------- NI3 Optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.11923 I 0. 1.86891 -0.67329 I 1.61852 -0.93445 -0.67329 I -1.61852 -0.93445 -0.67329 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) 105.7463 estimate D2E/DX2 ! ! A2 A(2,1,4) 105.7463 estimate D2E/DX2 ! ! A3 A(3,1,4) 105.7463 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 111.867 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 0.119226 2 53 0 0.000000 1.868907 -0.673293 3 53 0 1.618521 -0.934453 -0.673293 4 53 0 -1.618521 -0.934453 -0.673293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.030000 0.000000 3 I 2.030000 3.237042 0.000000 4 I 2.030000 3.237042 3.237043 0.000000 Stoichiometry I3N Framework group C3V[C3(N),3SGV(I)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.759099 2 53 0 0.000000 1.868907 -0.033420 3 53 0 1.618521 -0.934453 -0.033420 4 53 0 -1.618521 -0.934453 -0.033420 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7505530 0.7505530 0.3800648 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 62.3506390738 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 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 (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1161146. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -88.7762596848 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.3832 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.44321 -0.94239 -0.71522 -0.71522 -0.62532 Alpha occ. eigenvalues -- -0.44590 -0.44590 -0.40895 -0.31512 -0.31512 Alpha occ. eigenvalues -- -0.27222 -0.27222 -0.25852 -0.25496 Alpha virt. eigenvalues -- -0.14331 -0.06042 -0.06042 0.32501 0.32501 Alpha virt. eigenvalues -- 0.33979 0.37706 0.37706 0.40387 0.40387 Alpha virt. eigenvalues -- 0.40915 0.43010 0.69755 0.76738 0.76738 Alpha virt. eigenvalues -- 1.07737 1.59124 1.59124 1.65849 1.73843 Alpha virt. eigenvalues -- 1.73843 8.47638 10.51377 10.51377 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.871219 0.054361 0.054361 0.054361 2 I 0.054361 6.841966 -0.120547 -0.120547 3 I 0.054361 -0.120547 6.841966 -0.120547 4 I 0.054361 -0.120547 -0.120547 6.841966 Mulliken charges: 1 1 N -1.034302 2 I 0.344767 3 I 0.344767 4 I 0.344767 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -1.034302 2 I 0.344767 3 I 0.344767 4 I 0.344767 Electronic spatial extent (au): = 420.2808 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8614 Tot= 1.8614 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.7278 YY= -62.7278 ZZ= -68.0389 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7704 YY= 1.7704 ZZ= -3.5407 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 13.0566 ZZZ= -10.0655 XYY= 0.0000 XXY= -13.0566 XXZ= -10.9714 XZZ= 0.0000 YZZ= 0.0000 YYZ= -10.9714 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -684.3902 YYYY= -684.3902 ZZZZ= -136.0449 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -13.8970 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -228.1301 XXZZ= -144.6914 YYZZ= -144.6914 XXYZ= 13.8970 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.235063907382D+01 E-N=-3.176535597882D+02 KE= 6.418258384561D+01 Symmetry A' KE= 5.792817292232D+01 Symmetry A" KE= 6.254410923293D+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: NI3 Optimisation 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 -0.81789 3 N 1 S Ryd( 3S) 0.00058 1.04907 4 N 1 px Val( 2p) 1.31599 -0.33553 5 N 1 px Ryd( 3p) 0.00100 0.84128 6 N 1 py Val( 2p) 1.31599 -0.33553 7 N 1 py Ryd( 3p) 0.00100 0.84128 8 N 1 pz Val( 2p) 1.62719 -0.33260 9 N 1 pz Ryd( 3p) 0.00120 0.68403 10 N 1 dxy Ryd( 3d) 0.00135 1.64455 11 N 1 dxz Ryd( 3d) 0.00374 1.65379 12 N 1 dyz Ryd( 3d) 0.00374 1.65379 13 N 1 dx2y2 Ryd( 3d) 0.00135 1.64455 14 N 1 dz2 Ryd( 3d) 0.00297 1.63227 15 I 2 S Val( 5S) 1.91739 -0.65487 16 I 2 S Ryd( 6S) 0.00071 9.64135 17 I 2 px Val( 5p) 1.98873 -0.29522 18 I 2 px Ryd( 6p) 0.00174 0.41315 19 I 2 py Val( 5p) 0.93603 -0.24271 20 I 2 py Ryd( 6p) 0.00373 0.48228 21 I 2 pz Val( 5p) 1.79726 -0.28070 22 I 2 pz Ryd( 6p) 0.00216 0.38486 23 I 3 S Val( 5S) 1.91739 -0.65487 24 I 3 S Ryd( 6S) 0.00071 9.64135 25 I 3 px Val( 5p) 1.19921 -0.25583 26 I 3 px Ryd( 6p) 0.00323 0.46500 27 I 3 py Val( 5p) 1.72555 -0.28209 28 I 3 py Ryd( 6p) 0.00224 0.43043 29 I 3 pz Val( 5p) 1.79726 -0.28070 30 I 3 pz Ryd( 6p) 0.00216 0.38486 31 I 4 S Val( 5S) 1.91739 -0.65487 32 I 4 S Ryd( 6S) 0.00071 9.64135 33 I 4 px Val( 5p) 1.19921 -0.25583 34 I 4 px Ryd( 6p) 0.00323 0.46500 35 I 4 py Val( 5p) 1.72555 -0.28209 36 I 4 py Ryd( 6p) 0.00224 0.43043 37 I 4 pz Val( 5p) 1.79726 -0.28070 38 I 4 pz Ryd( 6p) 0.00216 0.38486 [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 -1.05676 1.99992 6.03992 0.01692 8.05676 I 2 0.35225 46.00000 6.63941 0.00834 52.64775 I 3 0.35225 46.00000 6.63941 0.00834 52.64775 I 4 0.35225 46.00000 6.63941 0.00834 52.64775 ======================================================================= * Total * 0.00000 139.99992 25.95815 0.04194 166.00000 Natural Population -------------------------------------------------------- Effective Core 138.00000 Core 1.99992 ( 99.9959% of 2) Valence 25.95815 ( 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) 1.90 165.88761 0.11239 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 25.88769 ( 99.568% of 26) ================== ============================ Total Lewis 165.88761 ( 99.932% of 166) ----------------------------------------------------- Valence non-Lewis 0.09785 ( 0.059% of 166) Rydberg non-Lewis 0.01454 ( 0.009% of 166) ================== ============================ Total non-Lewis 0.11239 ( 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 0.3510 0.0011 0.0000 0.0000 0.8152 0.0025 -0.4583 0.0094 0.0000 0.0000 -0.0417 -0.0179 0.0078 ( 32.90%) 0.5736* I 2 s( 5.71%)p16.51( 94.29%) 0.2372 0.0293 0.0000 0.0000 -0.8908 0.0693 0.3785 -0.0366 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 0.3510 0.0011 0.7060 0.0022 -0.4076 -0.0013 -0.4583 0.0094 -0.0155 -0.0361 0.0208 0.0089 0.0078 ( 32.90%) 0.5736* I 3 s( 5.71%)p16.51( 94.29%) 0.2372 0.0293 -0.7714 0.0601 0.4454 -0.0347 0.3785 -0.0366 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 -0.3510 -0.0011 0.7060 0.0022 0.4076 0.0013 0.4583 -0.0094 -0.0155 -0.0361 -0.0208 -0.0089 -0.0078 ( 32.90%) 0.5736* I 4 s( 5.71%)p16.51( 94.29%) -0.2372 -0.0293 -0.7714 0.0601 -0.4454 0.0347 -0.3785 0.0366 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 0.0000 0.0000 0.0000 0.0000 0.6074 0.0131 0.0000 0.0000 0.0000 0.0000 -0.0338 6. (1.99967) LP ( 1) I 2 s( 59.62%)p 0.68( 40.38%) 0.7722 -0.0022 0.0000 0.0000 -0.0641 -0.0144 -0.6320 -0.0024 7. (1.98912) LP ( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 0.0141 0.0000 0.0000 0.0000 0.0000 8. (1.97711) LP ( 3) I 2 s( 34.74%)p 1.88( 65.26%) 0.5894 -0.0007 0.0000 0.0000 0.4436 0.0030 0.6751 0.0104 9. (1.99967) LP ( 1) I 3 s( 59.62%)p 0.68( 40.38%) 0.7722 -0.0022 -0.0555 -0.0124 0.0320 0.0072 -0.6320 -0.0024 10. (1.98912) LP ( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.0070 0.8659 0.0122 0.0000 0.0000 11. (1.97711) LP ( 3) I 3 s( 34.74%)p 1.88( 65.26%) 0.5894 -0.0007 0.3841 0.0026 -0.2218 -0.0015 0.6751 0.0104 12. (1.99967) LP ( 1) I 4 s( 59.62%)p 0.68( 40.38%) 0.7722 -0.0022 0.0555 0.0124 0.0320 0.0072 -0.6320 -0.0024 13. (1.98912) LP ( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 -0.0070 0.8659 0.0122 0.0000 0.0000 14. (1.97711) LP ( 3) I 4 s( 34.74%)p 1.88( 65.26%) 0.5894 -0.0007 -0.3841 -0.0026 -0.2218 -0.0015 0.6751 0.0104 15. (0.00142) RY*( 1) N 1 s( 0.00%)p 1.00( 60.31%)d 0.66( 39.69%) 0.0000 0.0000 0.0000 -0.0168 0.7764 0.0000 0.0000 0.0000 0.0000 -0.6299 -0.0112 0.0000 0.0000 0.0000 16. (0.00142) RY*( 2) N 1 s( 0.00%)p 1.00( 60.31%)d 0.66( 39.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0168 0.7764 0.0000 0.0000 0.0000 0.0000 -0.0112 -0.6299 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 0.0000 0.0000 0.0000 0.0000 -0.0192 -0.1567 0.0000 0.0000 0.0000 0.0000 -0.6272 18. (0.00058) RY*( 4) N 1 s( 0.00%)p 1.00( 17.74%)d 4.64( 82.26%) 0.0000 0.0000 0.0000 0.0272 -0.4203 0.0000 0.0000 0.0000 0.0000 -0.5318 0.7347 0.0000 0.0000 0.0000 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 -0.0272 0.4203 0.0000 0.0000 0.0000 0.0000 -0.7347 0.5318 0.0000 20. (0.00049) RY*( 6) N 1 s( 7.78%)p11.73( 91.23%)d 0.13( 0.99%) 0.0000 -0.0179 0.2783 0.0000 0.0000 0.0000 0.0000 0.0083 0.9551 0.0000 0.0000 0.0000 0.0000 0.0997 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 0.0455 0.4696 0.0000 0.0000 0.0000 0.0000 0.6763 0.5656 0.0000 22. (0.00018) RY*( 8) N 1 s( 0.00%)p 1.00( 22.26%)d 3.49( 77.74%) 0.0000 0.0000 0.0000 0.0455 0.4696 0.0000 0.0000 0.0000 0.0000 0.5656 0.6763 0.0000 0.0000 0.0000 23. (0.00001) RY*( 9) N 1 s( 34.13%)p 0.19( 6.33%)d 1.74( 59.54%) 24. (0.00135) RY*( 1) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0141 0.9999 0.0000 0.0000 0.0000 0.0000 25. (0.00099) RY*( 2) I 2 s( 8.75%)p10.43( 91.25%) 0.0013 0.2958 0.0000 0.0000 -0.0159 0.1916 -0.0058 0.9357 26. (0.00056) RY*( 3) I 2 s( 26.31%)p 2.80( 73.69%) -0.0096 0.5128 0.0000 0.0000 0.0731 0.7911 -0.0377 -0.3231 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 -0.0070 0.5000 -0.0122 0.8659 0.0000 0.0000 29. (0.00099) RY*( 2) I 3 s( 8.75%)p10.43( 91.25%) 0.0013 0.2958 -0.0138 0.1660 0.0080 -0.0958 -0.0058 0.9357 30. (0.00056) RY*( 3) I 3 s( 26.31%)p 2.80( 73.69%) -0.0096 0.5128 0.0633 0.6851 -0.0366 -0.3955 -0.0377 -0.3231 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 0.0070 -0.5000 -0.0122 0.8659 0.0000 0.0000 33. (0.00099) RY*( 2) I 4 s( 8.75%)p10.43( 91.25%) 0.0013 0.2958 0.0138 -0.1660 0.0080 -0.0958 -0.0058 0.9357 34. (0.00056) RY*( 3) I 4 s( 26.31%)p 2.80( 73.69%) -0.0096 0.5128 -0.0633 -0.6851 -0.0366 -0.3955 -0.0377 -0.3231 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 -0.3510 -0.0011 0.0000 0.0000 -0.8152 -0.0025 0.4583 -0.0094 0.0000 0.0000 0.0417 0.0179 -0.0078 ( 67.10%) -0.8191* I 2 s( 5.71%)p16.51( 94.29%) -0.2372 -0.0293 0.0000 0.0000 0.8908 -0.0693 -0.3785 0.0366 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 -0.3510 -0.0011 -0.7060 -0.0022 0.4076 0.0013 0.4583 -0.0094 0.0155 0.0361 -0.0208 -0.0089 -0.0078 ( 67.10%) -0.8191* I 3 s( 5.71%)p16.51( 94.29%) -0.2372 -0.0293 0.7714 -0.0601 -0.4454 0.0347 -0.3785 0.0366 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 0.3510 0.0011 -0.7060 -0.0022 -0.4076 -0.0013 -0.4583 0.0094 0.0155 0.0361 0.0208 0.0089 0.0078 ( 67.10%) -0.8191* I 4 s( 5.71%)p16.51( 94.29%) 0.2372 0.0293 0.7714 -0.0601 0.4454 -0.0347 0.3785 -0.0366 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 2 113.0 90.0 118.8 90.0 5.8 -- -- -- 2. BD ( 1) N 1 - I 3 113.0 330.0 118.8 330.0 5.8 -- -- -- 3. BD ( 1) N 1 - I 4 113.0 210.0 118.8 210.0 5.8 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 6. LP ( 1) I 2 -- -- 173.0 270.0 -- -- -- -- 7. LP ( 2) I 2 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 3) I 2 -- -- 33.1 90.0 -- -- -- -- 9. LP ( 1) I 3 -- -- 173.0 150.0 -- -- -- -- 10. LP ( 2) I 3 -- -- 90.0 60.0 -- -- -- -- 11. LP ( 3) I 3 -- -- 33.1 330.0 -- -- -- -- 12. LP ( 1) I 4 -- -- 173.0 30.0 -- -- -- -- 13. LP ( 2) I 4 -- -- 90.0 120.0 -- -- -- -- 14. LP ( 3) I 4 -- -- 33.1 210.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 7. LP ( 2) I 2 / 15. RY*( 1) N 1 0.61 1.36 0.026 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 0.61 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 0.61 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 0.61 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 -0.58733 4. CR ( 1) N 1 1.99992 -14.33948 5. LP ( 1) N 1 1.99862 -0.59312 6. LP ( 1) I 2 1.99967 -0.52435 7. LP ( 2) I 2 1.98912 -0.29537 15(v),37(v),38(v) 8. LP ( 3) I 2 1.97711 -0.41773 37(v),38(v) 9. LP ( 1) I 3 1.99967 -0.52435 10. LP ( 2) I 3 1.98912 -0.29537 36(v),38(v) 11. LP ( 3) I 3 1.97711 -0.41773 36(v),38(v) 12. LP ( 1) I 4 1.99967 -0.52435 13. LP ( 2) I 4 1.98912 -0.29537 36(v),37(v) 14. LP ( 3) I 4 1.97711 -0.41773 36(v),37(v) 15. RY*( 1) N 1 0.00142 1.06772 16. RY*( 2) N 1 0.00142 1.06772 17. RY*( 3) N 1 0.00093 1.20391 18. RY*( 4) N 1 0.00058 1.45562 19. RY*( 5) N 1 0.00058 1.45562 20. RY*( 6) N 1 0.00049 0.72297 21. RY*( 7) N 1 0.00018 1.61807 22. RY*( 8) N 1 0.00018 1.61807 23. RY*( 9) N 1 0.00001 1.44093 24. RY*( 1) I 2 0.00135 0.41330 25. RY*( 2) I 2 0.00099 1.21500 26. RY*( 3) I 2 0.00056 3.56772 27. RY*( 4) I 2 0.00002 5.69390 28. RY*( 1) I 3 0.00135 0.41330 29. RY*( 2) I 3 0.00099 1.21500 30. RY*( 3) I 3 0.00056 3.56772 31. RY*( 4) I 3 0.00002 5.69390 32. RY*( 1) I 4 0.00135 0.41330 33. RY*( 2) I 4 0.00099 1.21500 34. RY*( 3) I 4 0.00056 3.56772 35. RY*( 4) I 4 0.00002 5.69390 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 0.03262 -0.02850 ------------------------------- Total Lewis 165.88761 ( 99.9323%) Valence non-Lewis 0.09785 ( 0.0589%) Rydberg non-Lewis 0.01454 ( 0.0088%) ------------------------------- Total unit 1 166.00000 (100.0000%) Charge unit 1 0.00000 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.013569283 2 53 0.000000007 0.064954808 -0.004523094 3 53 0.056252510 -0.032477410 -0.004523094 4 53 -0.056252518 -0.032477398 -0.004523094 ------------------------------------------------------------------- Cartesian Forces: Max 0.064954808 RMS 0.032790855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061566079 RMS 0.052704990 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 --- 0.09753 0.16708 0.16708 0.16708 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-8.22316038D-02 EMin= 9.75286223D-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)= 0.18207644 RMS(Int)= 0.01004585 Iteration 2 RMS(Cart)= 0.00777987 RMS(Int)= 0.00759327 Iteration 3 RMS(Cart)= 0.00019291 RMS(Int)= 0.00759244 Iteration 4 RMS(Cart)= 0.00000331 RMS(Int)= 0.00759244 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00759244 ClnCor: largest displacement from symmetrization is 3.85D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.83614 0.06157 0.00000 0.14239 0.13126 3.96740 R2 3.83614 0.06157 0.00000 0.14239 0.13126 3.96740 R3 3.83614 0.06157 0.00000 0.14239 0.13126 3.96740 A1 1.84562 0.01155 0.00000 0.07615 0.08587 1.93150 A2 1.84562 0.04985 0.00000 0.10741 0.08587 1.93150 A3 1.84562 0.04985 0.00000 0.10741 0.08587 1.93150 D1 1.95245 0.05450 0.00000 0.17483 0.19524 2.14769 Item Value Threshold Converged? Maximum Force 0.061566 0.000450 NO RMS Force 0.052705 0.000300 NO Maximum Displacement 0.236167 0.001800 NO RMS Displacement 0.175763 0.001200 NO Predicted change in Energy=-3.731101D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.016652 2 53 0 0.000000 1.993881 -0.640743 3 53 0 1.726752 -0.996941 -0.640743 4 53 0 -1.726752 -0.996940 -0.640743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.099459 0.000000 3 I 2.099459 3.453503 0.000000 4 I 2.099459 3.453503 3.453503 0.000000 Stoichiometry I3N Framework group C3V[C3(N),3SGV(I)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.629674 2 53 0 0.000000 1.993881 -0.027721 3 53 0 1.726752 -0.996941 -0.027721 4 53 0 -1.726752 -0.996941 -0.027721 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6627160 0.6627160 0.3339138 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 59.5766184286 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 8.03D-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: "\\icnas3.cc.ic.ac.uk\saa2417\Year 2\MO Lab\NI3 New\Ni3_optimisation+freq_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.05D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1161146. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -88.8033874456 A.U. after 14 cycles NFock= 14 Conv=0.74D-08 -V/T= 2.3891 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.010443456 2 53 0.000000003 0.022671460 -0.003481152 3 53 0.019634059 -0.011335732 -0.003481152 4 53 -0.019634062 -0.011335728 -0.003481152 ------------------------------------------------------------------- Cartesian Forces: Max 0.022671460 RMS 0.011858212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022621389 RMS 0.015989730 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= 7.27D-01 TightC=F SS= 1.41D+00 RLast= 3.35D-01 DXNew= 5.0454D-01 1.0037D+00 Trust test= 7.27D-01 RLast= 3.35D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18095 R2 0.01386 0.18095 R3 0.01386 0.01386 0.18095 A1 -0.01995 -0.01995 -0.01995 0.22126 A2 0.01856 0.01856 0.01856 -0.01815 0.27359 A3 0.01856 0.01856 0.01856 -0.01815 0.02359 D1 0.05162 0.05162 0.05162 0.01370 0.05602 A3 D1 A3 0.27359 D1 0.05602 0.05977 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.10169 0.16708 0.16708 0.19600 0.25000 Eigenvalues --- 0.36345 RFO step: Lambda=-2.54582526D-03 EMin= 1.01685891D-01 Quartic linear search produced a step of 0.64134. Iteration 1 RMS(Cart)= 0.10766063 RMS(Int)= 0.00472049 Iteration 2 RMS(Cart)= 0.00138999 RMS(Int)= 0.00454629 Iteration 3 RMS(Cart)= 0.00001279 RMS(Int)= 0.00454629 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00454629 ClnCor: largest displacement from symmetrization is 4.72D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96740 0.02262 0.08418 0.05624 0.15383 4.12124 R2 3.96740 0.02262 0.08418 0.05624 0.15383 4.12124 R3 3.96740 0.02262 0.08418 0.05624 0.15383 4.12124 A1 1.93150 0.00085 0.05508 0.00218 0.02035 1.95185 A2 1.93150 0.00764 0.05508 -0.04705 0.02035 1.95185 A3 1.93150 0.00764 0.05508 -0.04705 0.02035 1.95185 D1 2.14769 0.01171 0.12522 -0.06267 0.05677 2.20446 Item Value Threshold Converged? Maximum Force 0.022621 0.000450 NO RMS Force 0.015990 0.000300 NO Maximum Displacement 0.173441 0.001800 NO RMS Displacement 0.114235 0.001200 NO Predicted change in Energy=-2.116195D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.002874 2 53 0 0.000000 2.085662 -0.634448 3 53 0 1.806236 -1.042831 -0.634448 4 53 0 -1.806237 -1.042831 -0.634448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.180864 0.000000 3 I 2.180864 3.612473 0.000000 4 I 2.180864 3.612473 3.612473 0.000000 Stoichiometry I3N Framework group C3V[C3(N),3SGV(I)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.610447 2 53 0 0.000000 2.085662 -0.026875 3 53 0 1.806236 -1.042831 -0.026875 4 53 0 -1.806236 -1.042831 -0.026875 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6063273 0.6063273 0.3051722 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 57.2023821181 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 8.51D-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: "\\icnas3.cc.ic.ac.uk\saa2417\Year 2\MO Lab\NI3 New\Ni3_optimisation+freq_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.05D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1161146. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -88.8084203681 A.U. after 16 cycles NFock= 16 Conv=0.30D-09 -V/T= 2.3932 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.003815169 2 53 0.000000000 -0.000900308 -0.001271723 3 53 -0.000779689 0.000450154 -0.001271723 4 53 0.000779690 0.000450154 -0.001271723 ------------------------------------------------------------------- Cartesian Forces: Max 0.003815169 RMS 0.001349043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004878315 RMS 0.002427720 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= -5.03D-03 DEPred=-2.12D-03 R= 2.38D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 8.4853D-01 8.2409D-01 Trust test= 2.38D+00 RLast= 2.75D-01 DXMaxT set to 8.24D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15807 R2 -0.00902 0.15807 R3 -0.00902 -0.00902 0.15807 A1 -0.00927 -0.00927 -0.00927 0.22238 A2 0.00560 0.00560 0.00560 -0.01125 0.26695 A3 0.00560 0.00560 0.00560 -0.01125 0.01695 D1 0.02696 0.02696 0.02696 0.02267 0.04216 A3 D1 A3 0.26695 D1 0.04216 0.03463 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09506 0.15949 0.16708 0.16708 0.25000 Eigenvalues --- 0.29123 RFO step: Lambda=-2.09154806D-04 EMin= 9.50634414D-02 Quartic linear search produced a step of -0.06233. Iteration 1 RMS(Cart)= 0.02072578 RMS(Int)= 0.00032509 Iteration 2 RMS(Cart)= 0.00030167 RMS(Int)= 0.00017140 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00017140 ClnCor: largest displacement from symmetrization is 1.19D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12124 -0.00049 -0.00959 0.01150 0.00157 4.12280 R2 4.12124 -0.00049 -0.00959 0.01150 0.00157 4.12280 R3 4.12124 -0.00049 -0.00959 0.01150 0.00157 4.12280 A1 1.95185 -0.00023 -0.00127 -0.01208 -0.01294 1.93891 A2 1.95185 -0.00289 -0.00127 -0.01107 -0.01294 1.93891 A3 1.95185 -0.00289 -0.00127 -0.01107 -0.01294 1.93891 D1 2.20446 -0.00488 -0.00354 -0.03368 -0.03667 2.16779 Item Value Threshold Converged? Maximum Force 0.004878 0.000450 NO RMS Force 0.002428 0.000300 NO Maximum Displacement 0.041795 0.001800 NO RMS Displacement 0.021003 0.001200 NO Predicted change in Energy=-1.221386D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.024991 2 53 0 0.000000 2.077281 -0.641860 3 53 0 1.798977 -1.038640 -0.641860 4 53 0 -1.798978 -1.038640 -0.641860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.181693 0.000000 3 I 2.181693 3.597955 0.000000 4 I 2.181693 3.597955 3.597955 0.000000 Stoichiometry I3N Framework group C3V[C3(N),3SGV(I)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.638731 2 53 0 0.000000 2.077280 -0.028120 3 53 0 1.798978 -1.038640 -0.028120 4 53 0 -1.798978 -1.038640 -0.028120 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6108135 0.6108135 0.3076399 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 57.2757102313 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 8.47D-02 NBF= 24 14 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 24 14 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\saa2417\Year 2\MO Lab\NI3 New\Ni3_optimisation+freq_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.05D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1161146. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -88.8085778400 A.U. after 13 cycles NFock= 13 Conv=0.33D-09 -V/T= 2.3932 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.001132493 2 53 0.000000000 0.000098714 -0.000377498 3 53 0.000085489 -0.000049357 -0.000377498 4 53 -0.000085489 -0.000049357 -0.000377498 ------------------------------------------------------------------- Cartesian Forces: Max 0.001132493 RMS 0.000380711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001067514 RMS 0.000558212 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= -1.57D-04 DEPred=-1.22D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 4.31D-02 DXNew= 1.3859D+00 1.2918D-01 Trust test= 1.29D+00 RLast= 4.31D-02 DXMaxT set to 8.24D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15749 R2 -0.00960 0.15749 R3 -0.00960 -0.00960 0.15749 A1 -0.01371 -0.01371 -0.01371 0.17314 A2 0.00128 0.00128 0.00128 -0.07759 0.19458 A3 0.00128 0.00128 0.00128 -0.07759 -0.05542 D1 0.02890 0.02890 0.02890 -0.00369 0.03887 A3 D1 A3 0.19458 D1 0.03887 0.08150 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08090 0.15349 0.16708 0.16708 0.25000 Eigenvalues --- 0.26475 RFO step: Lambda=-3.79371291D-06 EMin= 8.09001640D-02 Quartic linear search produced a step of 0.28538. Iteration 1 RMS(Cart)= 0.00629644 RMS(Int)= 0.00008512 Iteration 2 RMS(Cart)= 0.00003467 RMS(Int)= 0.00007989 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007989 ClnCor: largest displacement from symmetrization is 1.41D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12280 0.00021 0.00045 0.00315 0.00364 4.12644 R2 4.12280 0.00021 0.00045 0.00315 0.00364 4.12644 R3 4.12280 0.00021 0.00045 0.00315 0.00364 4.12644 A1 1.93891 -0.00007 -0.00369 -0.00030 -0.00422 1.93469 A2 1.93891 -0.00067 -0.00369 -0.00050 -0.00422 1.93469 A3 1.93891 -0.00067 -0.00369 -0.00050 -0.00422 1.93469 D1 2.16779 -0.00107 -0.01046 -0.00112 -0.01151 2.15628 Item Value Threshold Converged? Maximum Force 0.001068 0.000450 NO RMS Force 0.000558 0.000300 NO Maximum Displacement 0.014049 0.001800 NO RMS Displacement 0.006300 0.001200 NO Predicted change in Energy=-1.065429D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.032425 2 53 0 0.000000 2.076101 -0.644334 3 53 0 1.797956 -1.038050 -0.644334 4 53 0 -1.797956 -1.038050 -0.644334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183620 0.000000 3 I 2.183620 3.595912 0.000000 4 I 2.183620 3.595912 3.595912 0.000000 Stoichiometry I3N Framework group C3V[C3(N),3SGV(I)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.648221 2 53 0 0.000000 2.076101 -0.028538 3 53 0 1.797956 -1.038050 -0.028538 4 53 0 -1.797956 -1.038050 -0.028538 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6113697 0.6113697 0.3079896 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 57.2565258195 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 8.47D-02 NBF= 24 14 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 24 14 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\saa2417\Year 2\MO Lab\NI3 New\Ni3_optimisation+freq_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=1161146. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. SCF Done: E(RB3LYP) = -88.8085885068 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.3932 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000062864 2 53 0.000000000 0.000064162 -0.000020955 3 53 0.000055566 -0.000032081 -0.000020955 4 53 -0.000055566 -0.000032081 -0.000020955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064162 RMS 0.000038318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067497 RMS 0.000044187 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= -1.07D-05 DEPred=-1.07D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-02 DXNew= 1.3859D+00 4.5072D-02 Trust test= 1.00D+00 RLast= 1.50D-02 DXMaxT set to 8.24D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15614 R2 -0.01094 0.15614 R3 -0.01094 -0.01094 0.15614 A1 -0.00077 -0.00077 -0.00077 0.16860 A2 0.01138 0.01138 0.01138 -0.07939 0.19736 A3 0.01138 0.01138 0.01138 -0.07939 -0.05264 D1 0.02209 0.02209 0.02209 0.00150 0.04530 A3 D1 A3 0.19736 D1 0.04530 0.07992 ITU= 1 1 1 1 0 Eigenvalues --- 0.07802 0.15513 0.16708 0.16708 0.25000 Eigenvalues --- 0.27196 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-3.91660543D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03734 -0.03734 Iteration 1 RMS(Cart)= 0.00033297 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000079 ClnCor: largest displacement from symmetrization is 2.99D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12644 0.00007 0.00014 0.00044 0.00057 4.12702 R2 4.12644 0.00007 0.00014 0.00044 0.00057 4.12702 R3 4.12644 0.00007 0.00014 0.00044 0.00057 4.12702 A1 1.93469 0.00000 -0.00016 0.00004 -0.00012 1.93458 A2 1.93469 0.00000 -0.00016 0.00004 -0.00012 1.93458 A3 1.93469 0.00000 -0.00016 0.00004 -0.00012 1.93458 D1 2.15628 0.00000 -0.00043 0.00012 -0.00031 2.15597 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.000492 0.001800 YES RMS Displacement 0.000333 0.001200 YES Predicted change in Energy=-5.802966D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1836 -DE/DX = 0.0001 ! ! R2 R(1,3) 2.1836 -DE/DX = 0.0001 ! ! R3 R(1,4) 2.1836 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 110.8498 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.8498 -DE/DX = 0.0 ! ! A3 A(3,1,4) 110.8498 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 123.5457 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.032425 2 53 0 0.000000 2.076101 -0.644334 3 53 0 1.797956 -1.038050 -0.644334 4 53 0 -1.797956 -1.038050 -0.644334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183620 0.000000 3 I 2.183620 3.595912 0.000000 4 I 2.183620 3.595912 3.595912 0.000000 Stoichiometry I3N Framework group C3V[C3(N),3SGV(I)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.648221 2 53 0 0.000000 2.076101 -0.028538 3 53 0 1.797956 -1.038050 -0.028538 4 53 0 -1.797956 -1.038050 -0.028538 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6113697 0.6113697 0.3079896 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.47087 -0.87773 -0.70076 -0.70076 -0.63511 Alpha occ. eigenvalues -- -0.42277 -0.42277 -0.37574 -0.30236 -0.30236 Alpha occ. eigenvalues -- -0.28095 -0.28095 -0.26769 -0.25776 Alpha virt. eigenvalues -- -0.16901 -0.09067 -0.09067 0.34122 0.34666 Alpha virt. eigenvalues -- 0.34666 0.36521 0.36521 0.36914 0.40342 Alpha virt. eigenvalues -- 0.40342 0.44568 0.69020 0.78032 0.78032 Alpha virt. eigenvalues -- 0.99455 1.62984 1.62984 1.67663 1.70554 Alpha virt. eigenvalues -- 1.70554 8.59209 10.07991 10.07991 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.536014 0.076197 0.076197 0.076197 2 I 0.076197 6.778388 -0.054726 -0.054726 3 I 0.076197 -0.054726 6.778388 -0.054726 4 I 0.076197 -0.054726 -0.054726 6.778388 Mulliken charges: 1 1 N -0.764603 2 I 0.254868 3 I 0.254868 4 I 0.254868 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.764603 2 I 0.254868 3 I 0.254868 4 I 0.254868 Electronic spatial extent (au): = 476.2451 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3109 Tot= 1.3109 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5803 YY= -61.5803 ZZ= -68.4377 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2858 YY= 2.2858 ZZ= -4.5716 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 17.0127 ZZZ= -7.7800 XYY= 0.0000 XXY= -17.0127 XXZ= -7.7429 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7429 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -804.5725 YYYY= -804.5725 ZZZZ= -131.6380 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -10.0267 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -268.1908 XXZZ= -171.4925 YYZZ= -171.4925 XXYZ= 10.0267 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.725652581950D+01 E-N=-3.074389852055D+02 KE= 6.374383591747D+01 Symmetry A' KE= 5.774122952180D+01 Symmetry A" KE= 6.002606395673D+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: NI3 Optimisation 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 -14.38228 2 N 1 S Val( 2S) 1.86218 -0.81119 3 N 1 S Ryd( 3S) 0.00132 1.02256 4 N 1 px Val( 2p) 1.24614 -0.31498 5 N 1 px Ryd( 3p) 0.00087 0.80462 6 N 1 py Val( 2p) 1.24614 -0.31498 7 N 1 py Ryd( 3p) 0.00087 0.80462 8 N 1 pz Val( 2p) 1.47503 -0.30505 9 N 1 pz Ryd( 3p) 0.00064 0.67036 10 N 1 dxy Ryd( 3d) 0.00102 1.65395 11 N 1 dxz Ryd( 3d) 0.00188 1.65360 12 N 1 dyz Ryd( 3d) 0.00188 1.65360 13 N 1 dx2y2 Ryd( 3d) 0.00102 1.65395 14 N 1 dz2 Ryd( 3d) 0.00135 1.65932 15 I 2 S Val( 5S) 1.94407 -0.66385 16 I 2 S Ryd( 6S) 0.00026 9.44904 17 I 2 px Val( 5p) 1.98220 -0.29146 18 I 2 px Ryd( 6p) 0.00080 0.41282 19 I 2 py Val( 5p) 0.89747 -0.24872 20 I 2 py Ryd( 6p) 0.00261 0.45035 21 I 2 pz Val( 5p) 1.89167 -0.28441 22 I 2 pz Ryd( 6p) 0.00084 0.38765 23 I 3 S Val( 5S) 1.94407 -0.66385 24 I 3 S Ryd( 6S) 0.00026 9.44904 25 I 3 px Val( 5p) 1.16865 -0.25940 26 I 3 px Ryd( 6p) 0.00216 0.44097 27 I 3 py Val( 5p) 1.71102 -0.28078 28 I 3 py Ryd( 6p) 0.00125 0.42220 29 I 3 pz Val( 5p) 1.89167 -0.28441 30 I 3 pz Ryd( 6p) 0.00084 0.38765 31 I 4 S Val( 5S) 1.94407 -0.66385 32 I 4 S Ryd( 6S) 0.00026 9.44904 33 I 4 px Val( 5p) 1.16865 -0.25940 34 I 4 px Ryd( 6p) 0.00216 0.44097 35 I 4 py Val( 5p) 1.71102 -0.28078 36 I 4 py Ryd( 6p) 0.00125 0.42220 37 I 4 pz Val( 5p) 1.89167 -0.28441 38 I 4 pz Ryd( 6p) 0.00084 0.38765 [138 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.84028 1.99995 5.82949 0.01084 7.84028 I 2 0.28009 46.00000 6.71540 0.00451 52.71991 I 3 0.28009 46.00000 6.71540 0.00451 52.71991 I 4 0.28009 46.00000 6.71540 0.00451 52.71991 ======================================================================= * Total * 0.00000 139.99995 25.97569 0.02436 166.00000 Natural Population -------------------------------------------------------- Effective Core 138.00000 Core 1.99995 ( 99.9976% of 2) Valence 25.97569 ( 99.9065% of 26) Natural Minimal Basis 165.97564 ( 99.9853% of 166) Natural Rydberg Basis 0.02436 ( 0.0147% of 166) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.86)2p( 3.97)3d( 0.01) I 2 [core]5S( 1.94)5p( 4.77) I 3 [core]5S( 1.94)5p( 4.77) I 4 [core]5S( 1.94)5p( 4.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 165.80445 0.19555 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 25.80450 ( 99.248% of 26) ================== ============================ Total Lewis 165.80445 ( 99.882% of 166) ----------------------------------------------------- Valence non-Lewis 0.18612 ( 0.112% of 166) Rydberg non-Lewis 0.00943 ( 0.006% of 166) ================== ============================ Total non-Lewis 0.19555 ( 0.118% of 166) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99849) BD ( 1) N 1 - I 2 ( 62.84%) 0.7927* N 1 s( 6.90%)p13.48( 92.98%)d 0.02( 0.12%) 0.0000 0.2624 0.0104 0.0000 0.0000 0.8157 -0.0023 -0.5141 -0.0015 0.0000 0.0000 -0.0303 -0.0173 0.0053 ( 37.16%) 0.6096* I 2 s( 4.12%)p23.29( 95.88%) 0.2023 0.0156 0.0000 0.0000 -0.9468 0.0536 0.2430 -0.0220 2. (1.99849) BD ( 1) N 1 - I 3 ( 62.84%) 0.7927* N 1 s( 6.90%)p13.48( 92.98%)d 0.02( 0.12%) 0.0000 0.2624 0.0104 0.7065 -0.0020 -0.4079 0.0012 -0.5141 -0.0015 -0.0150 -0.0263 0.0152 0.0086 0.0053 ( 37.16%) 0.6096* I 3 s( 4.12%)p23.29( 95.88%) 0.2023 0.0156 -0.8200 0.0464 0.4734 -0.0268 0.2430 -0.0220 3. (1.99849) BD ( 1) N 1 - I 4 ( 62.84%) 0.7927* N 1 s( 6.90%)p13.48( 92.98%)d 0.02( 0.12%) 0.0000 -0.2624 -0.0104 0.7065 -0.0020 0.4079 -0.0012 0.5141 0.0015 -0.0150 -0.0263 -0.0152 -0.0086 -0.0053 ( 37.16%) 0.6096* I 4 s( 4.12%)p23.29( 95.88%) -0.2023 -0.0156 -0.8200 0.0464 -0.4734 0.0268 -0.2430 0.0220 4. (1.99995) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99889) LP ( 1) N 1 s( 79.31%)p 0.26( 20.64%)d 0.00( 0.05%) 0.0000 0.8905 -0.0047 0.0000 0.0000 0.0000 0.0000 0.4542 0.0119 0.0000 0.0000 0.0000 0.0000 -0.0214 6. (1.99963) LP ( 1) I 2 s( 83.33%)p 0.20( 16.67%) 0.9129 -0.0014 0.0000 0.0000 0.0926 -0.0077 -0.3975 -0.0009 7. (1.98248) LP ( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 0.0118 0.0000 0.0000 0.0000 0.0000 8. (1.95460) LP ( 3) I 2 s( 12.57%)p 6.95( 87.43%) 0.3546 0.0005 0.0000 0.0000 0.3028 0.0045 0.8846 0.0089 9. (1.99963) LP ( 1) I 3 s( 83.33%)p 0.20( 16.67%) 0.9129 -0.0014 0.0802 -0.0066 -0.0463 0.0038 -0.3975 -0.0009 10. (1.98248) LP ( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.0059 0.8660 0.0102 0.0000 0.0000 11. (1.95460) LP ( 3) I 3 s( 12.57%)p 6.95( 87.43%) 0.3546 0.0005 0.2622 0.0039 -0.1514 -0.0022 0.8846 0.0089 12. (1.99963) LP ( 1) I 4 s( 83.33%)p 0.20( 16.67%) 0.9129 -0.0014 -0.0802 0.0066 -0.0463 0.0038 -0.3975 -0.0009 13. (1.98248) LP ( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 -0.0059 0.8660 0.0102 0.0000 0.0000 14. (1.95460) LP ( 3) I 4 s( 12.57%)p 6.95( 87.43%) 0.3546 0.0005 -0.2622 -0.0039 -0.1514 -0.0022 0.8846 0.0089 15. (0.00136) RY*( 1) N 1 s( 76.48%)p 0.05( 3.80%)d 0.26( 19.72%) 0.0000 -0.0083 0.8745 0.0000 0.0000 0.0000 0.0000 0.0095 -0.1947 0.0000 0.0000 0.0000 0.0000 -0.4441 16. (0.00104) RY*( 2) N 1 s( 0.00%)p 1.00( 71.90%)d 0.39( 28.10%) 0.0000 0.0000 0.0000 -0.0093 0.8479 0.0000 0.0000 0.0000 0.0000 -0.5299 -0.0131 0.0000 0.0000 0.0000 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 -0.0093 0.8479 0.0000 0.0000 0.0000 0.0000 -0.0131 -0.5299 0.0000 18. (0.00037) RY*( 4) N 1 s( 0.00%)p 1.00( 20.28%)d 3.93( 79.72%) 0.0000 0.0000 0.0000 -0.0021 0.4503 0.0000 0.0000 0.0000 0.0000 0.7332 -0.5096 0.0000 0.0000 0.0000 19. (0.00037) RY*( 5) N 1 s( 0.00%)p 1.00( 20.28%)d 3.93( 79.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.4503 0.0000 0.0000 0.0000 0.0000 -0.5096 0.7332 0.0000 20. (0.00031) RY*( 6) N 1 s( 3.03%)p31.76( 96.20%)d 0.26( 0.77%) 0.0000 -0.0112 0.1737 0.0000 0.0000 0.0000 0.0000 -0.0060 0.9808 0.0000 0.0000 0.0000 0.0000 -0.0879 21. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 8.00%)d11.50( 92.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0418 0.2798 0.0000 0.0000 0.0000 0.0000 0.8595 0.4257 0.0000 22. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 8.00%)d11.50( 92.00%) 0.0000 0.0000 0.0000 0.0418 0.2798 0.0000 0.0000 0.0000 0.0000 0.4257 0.8595 0.0000 0.0000 0.0000 23. (0.00000) RY*( 9) N 1 s( 20.49%)p 0.00( 0.06%)d 3.88( 79.45%) 24. (0.00070) RY*( 1) I 2 s( 8.18%)p11.22( 91.82%) -0.0062 0.2860 0.0000 0.0000 0.0573 0.8734 -0.0178 -0.3896 25. (0.00052) RY*( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0118 0.9999 0.0000 0.0000 0.0000 0.0000 26. (0.00027) RY*( 3) I 2 s( 17.07%)p 4.86( 82.93%) -0.0004 0.4131 0.0000 0.0000 -0.0016 0.2547 -0.0096 0.8743 27. (0.00001) RY*( 4) I 2 s( 74.73%)p 0.34( 25.27%) 28. (0.00070) RY*( 1) I 3 s( 8.18%)p11.22( 91.82%) -0.0062 0.2860 0.0496 0.7564 -0.0287 -0.4367 -0.0178 -0.3896 29. (0.00052) RY*( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0059 0.5000 -0.0102 0.8660 0.0000 0.0000 30. (0.00027) RY*( 3) I 3 s( 17.07%)p 4.86( 82.93%) -0.0004 0.4131 -0.0014 0.2206 0.0008 -0.1273 -0.0096 0.8743 31. (0.00001) RY*( 4) I 3 s( 74.73%)p 0.34( 25.27%) 32. (0.00070) RY*( 1) I 4 s( 8.18%)p11.22( 91.82%) -0.0062 0.2860 -0.0496 -0.7564 -0.0287 -0.4367 -0.0178 -0.3896 33. (0.00052) RY*( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0059 -0.5000 -0.0102 0.8660 0.0000 0.0000 34. (0.00027) RY*( 3) I 4 s( 17.07%)p 4.86( 82.93%) -0.0004 0.4131 0.0014 -0.2206 0.0008 -0.1273 -0.0096 0.8743 35. (0.00001) RY*( 4) I 4 s( 74.73%)p 0.34( 25.27%) 36. (0.06204) BD*( 1) N 1 - I 2 ( 37.16%) 0.6096* N 1 s( 6.90%)p13.48( 92.98%)d 0.02( 0.12%) 0.0000 -0.2624 -0.0104 0.0000 0.0000 -0.8157 0.0023 0.5141 0.0015 0.0000 0.0000 0.0303 0.0173 -0.0053 ( 62.84%) -0.7927* I 2 s( 4.12%)p23.29( 95.88%) -0.2023 -0.0156 0.0000 0.0000 0.9468 -0.0536 -0.2430 0.0220 37. (0.06204) BD*( 1) N 1 - I 3 ( 37.16%) 0.6096* N 1 s( 6.90%)p13.48( 92.98%)d 0.02( 0.12%) 0.0000 -0.2624 -0.0104 -0.7065 0.0020 0.4079 -0.0012 0.5141 0.0015 0.0150 0.0263 -0.0152 -0.0086 -0.0053 ( 62.84%) -0.7927* I 3 s( 4.12%)p23.29( 95.88%) -0.2023 -0.0156 0.8200 -0.0464 -0.4734 0.0268 -0.2430 0.0220 38. (0.06204) BD*( 1) N 1 - I 4 ( 37.16%) 0.6096* N 1 s( 6.90%)p13.48( 92.98%)d 0.02( 0.12%) 0.0000 0.2624 0.0104 -0.7065 0.0020 -0.4079 0.0012 -0.5141 -0.0015 0.0150 0.0263 0.0152 0.0086 0.0053 ( 62.84%) -0.7927* I 4 s( 4.12%)p23.29( 95.88%) 0.2023 0.0156 0.8200 -0.0464 0.4734 -0.0268 0.2430 -0.0220 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - I 2 108.1 90.0 122.4 90.0 14.3 76.1 270.0 4.2 2. BD ( 1) N 1 - I 3 108.1 330.0 122.4 330.0 14.3 76.1 150.0 4.2 3. BD ( 1) N 1 - I 4 108.1 210.0 122.4 210.0 14.3 76.1 30.0 4.2 7. LP ( 2) I 2 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 3) I 2 -- -- 19.0 90.0 -- -- -- -- 10. LP ( 2) I 3 -- -- 90.0 60.0 -- -- -- -- 11. LP ( 3) I 3 -- -- 19.0 330.0 -- -- -- -- 13. LP ( 2) I 4 -- -- 90.0 120.0 -- -- -- -- 14. LP ( 3) I 4 -- -- 19.0 210.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 7. LP ( 2) I 2 / 37. BD*( 1) N 1 - I 3 1.10 0.20 0.013 7. LP ( 2) I 2 / 38. BD*( 1) N 1 - I 4 1.10 0.20 0.013 8. LP ( 3) I 2 / 37. BD*( 1) N 1 - I 3 2.33 0.24 0.021 8. LP ( 3) I 2 / 38. BD*( 1) N 1 - I 4 2.33 0.24 0.021 10. LP ( 2) I 3 / 36. BD*( 1) N 1 - I 2 1.10 0.20 0.013 10. LP ( 2) I 3 / 38. BD*( 1) N 1 - I 4 1.10 0.20 0.013 11. LP ( 3) I 3 / 36. BD*( 1) N 1 - I 2 2.33 0.24 0.021 11. LP ( 3) I 3 / 38. BD*( 1) N 1 - I 4 2.33 0.24 0.021 13. LP ( 2) I 4 / 36. BD*( 1) N 1 - I 2 1.10 0.20 0.013 13. LP ( 2) I 4 / 37. BD*( 1) N 1 - I 3 1.10 0.20 0.013 14. LP ( 3) I 4 / 36. BD*( 1) N 1 - I 2 2.33 0.24 0.021 14. LP ( 3) I 4 / 37. BD*( 1) N 1 - I 3 2.33 0.24 0.021 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (I3N) 1. BD ( 1) N 1 - I 2 1.99849 -0.49971 2. BD ( 1) N 1 - I 3 1.99849 -0.49971 3. BD ( 1) N 1 - I 4 1.99849 -0.49971 4. CR ( 1) N 1 1.99995 -14.38220 5. LP ( 1) N 1 1.99889 -0.67852 6. LP ( 1) I 2 1.99963 -0.61211 7. LP ( 2) I 2 1.98248 -0.29156 37(v),38(v) 8. LP ( 3) I 2 1.95460 -0.33440 37(v),38(v) 9. LP ( 1) I 3 1.99963 -0.61211 10. LP ( 2) I 3 1.98248 -0.29156 36(v),38(v) 11. LP ( 3) I 3 1.95460 -0.33440 36(v),38(v) 12. LP ( 1) I 4 1.99963 -0.61211 13. LP ( 2) I 4 1.98248 -0.29156 36(v),37(v) 14. LP ( 3) I 4 1.95460 -0.33440 36(v),37(v) 15. RY*( 1) N 1 0.00136 1.09057 16. RY*( 2) N 1 0.00104 0.98252 17. RY*( 3) N 1 0.00104 0.98252 18. RY*( 4) N 1 0.00037 1.48631 19. RY*( 5) N 1 0.00037 1.48631 20. RY*( 6) N 1 0.00031 0.68875 21. RY*( 7) N 1 0.00022 1.64411 22. RY*( 8) N 1 0.00022 1.64411 23. RY*( 9) N 1 0.00000 1.57283 24. RY*( 1) I 2 0.00070 1.52592 25. RY*( 2) I 2 0.00052 0.41291 26. RY*( 3) I 2 0.00027 1.99010 27. RY*( 4) I 2 0.00001 6.75921 28. RY*( 1) I 3 0.00070 1.52592 29. RY*( 2) I 3 0.00052 0.41291 30. RY*( 3) I 3 0.00027 1.99010 31. RY*( 4) I 3 0.00001 6.75921 32. RY*( 1) I 4 0.00070 1.52592 33. RY*( 2) I 4 0.00052 0.41291 34. RY*( 3) I 4 0.00027 1.99010 35. RY*( 4) I 4 0.00001 6.75921 36. BD*( 1) N 1 - I 2 0.06204 -0.09534 37. BD*( 1) N 1 - I 3 0.06204 -0.09534 38. BD*( 1) N 1 - I 4 0.06204 -0.09534 ------------------------------- Total Lewis 165.80445 ( 99.8822%) Valence non-Lewis 0.18612 ( 0.1121%) Rydberg non-Lewis 0.00943 ( 0.0057%) ------------------------------- Total unit 1 166.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-034|FOpt|RB3LYP|Gen|I3N1|SAA2417|23-May -2019|0||# opt freq b3lyp/gen pop=nbo geom=connectivity gfinput pseudo =read||NI3 Optimisation||0,1|N,0.,0.0000001756,0.0324249897|I,0.000000 2318,2.0761010323,-0.6443336375|I,1.7979559668,-1.0380504535,-0.644333 6375|I,-1.7979561986,-1.038050052,-0.6443336375||Version=EM64W-G09RevD .01|State=1-A1|HF=-88.8085885|RMSD=1.283e-009|RMSF=3.832e-005|Dipole=0 .,0.,-0.5157327|Quadrupole=1.6994454,1.6994454,-3.3988908,0.,0.,0.|PG= C03V [C3(N1),3SGV(I1)]||@ A HARD FALL SHOULD MEAN A HIGH BOUNCE IF ONE IS MADE OF THE RIGHT MATERIAL. -- THE CHEMIST ANALYST, MARCH 1950 Job cpu time: 0 days 0 hours 1 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 12:03:05 2019. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=7,6=2,11=2,14=-4,16=1,17=8,24=10,25=1,30=1,67=1,70=2,71=2,74=-5,82=7,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\saa2417\Year 2\MO Lab\NI3 New\Ni3_optimisation+freq_new.chk" ---------------- NI3 Optimisation ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.0000001756,0.0324249897 I,0,0.0000002318,2.0761010323,-0.6443336375 I,0,1.7979559668,-1.0380504535,-0.6443336375 I,0,-1.7979561986,-1.038050052,-0.6443336375 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1836 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.1836 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.1836 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.8498 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.8498 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 110.8498 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 123.5457 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.032425 2 53 0 0.000000 2.076101 -0.644334 3 53 0 1.797956 -1.038050 -0.644334 4 53 0 -1.797956 -1.038050 -0.644334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183620 0.000000 3 I 2.183620 3.595912 0.000000 4 I 2.183620 3.595912 3.595912 0.000000 Stoichiometry I3N Framework group C3V[C3(N),3SGV(I)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.648221 2 53 0 0.000000 2.076101 -0.028538 3 53 0 1.797956 -1.038050 -0.028538 4 53 0 -1.797956 -1.038050 -0.028538 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6113697 0.6113697 0.3079896 Basis read from chk: "\\icnas3.cc.ic.ac.uk\saa2417\Year 2\MO Lab\NI3 New\Ni3_opt imisation+freq_new.chk" (5D, 7F) Pseudo-potential data read from chk file. AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 2 1.00 0.000000000000 0.7242000000D+00 -0.2973104752D+01 0.4653000000D+00 0.3482764244D+01 S 1 1.00 0.000000000000 0.1336000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.1290000000D+01 -0.2092377099D+00 0.3180000000D+00 0.1103534752D+01 P 1 1.00 0.000000000000 0.1053000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.7242000000D+00 -0.2973104752D+01 0.4653000000D+00 0.3482764244D+01 S 1 1.00 0.000000000000 0.1336000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.1290000000D+01 -0.2092377099D+00 0.3180000000D+00 0.1103534752D+01 P 1 1.00 0.000000000000 0.1053000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.7242000000D+00 -0.2973104752D+01 0.4653000000D+00 0.3482764244D+01 S 1 1.00 0.000000000000 0.1336000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.1290000000D+01 -0.2092377099D+00 0.3180000000D+00 0.1103534752D+01 P 1 1.00 0.000000000000 0.1053000000D+00 0.1000000000D+01 **** There are 25 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 24 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 57.2565258195 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 8.47D-02 NBF= 24 14 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 24 14 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\saa2417\Year 2\MO Lab\NI3 New\Ni3_optimisation+freq_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Keep R1 ints in memory in symmetry-blocked form, NReq=1161146. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. SCF Done: E(RB3LYP) = -88.8085885068 A.U. after 1 cycles NFock= 1 Conv=0.36D-09 -V/T= 2.3932 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 14 NBE= 14 NFC= 0 NFV= 0 NROrb= 38 NOA= 14 NOB= 14 NVA= 24 NVB= 24 **** Warning!!: The smallest alpha delta epsilon is 0.88751491D-01 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Keep R1 ints in memory in symmetry-blocked form, NReq=1137127. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 3.73D-15 1.11D-08 XBig12= 2.05D+02 8.44D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 3.73D-15 1.11D-08 XBig12= 2.01D+01 1.78D+00. 9 vectors produced by pass 2 Test12= 3.73D-15 1.11D-08 XBig12= 1.03D+00 4.59D-01. 9 vectors produced by pass 3 Test12= 3.73D-15 1.11D-08 XBig12= 1.84D-02 3.91D-02. 9 vectors produced by pass 4 Test12= 3.73D-15 1.11D-08 XBig12= 9.34D-05 2.57D-03. 9 vectors produced by pass 5 Test12= 3.73D-15 1.11D-08 XBig12= 1.36D-07 1.18D-04. 4 vectors produced by pass 6 Test12= 3.73D-15 1.11D-08 XBig12= 3.53D-10 8.27D-06. 3 vectors produced by pass 7 Test12= 3.73D-15 1.11D-08 XBig12= 1.06D-12 3.24D-07. 1 vectors produced by pass 8 Test12= 3.73D-15 1.11D-08 XBig12= 2.62D-15 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 62 with 9 vectors. Isotropic polarizability for W= 0.000000 68.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.47087 -0.87773 -0.70076 -0.70076 -0.63511 Alpha occ. eigenvalues -- -0.42277 -0.42277 -0.37574 -0.30236 -0.30236 Alpha occ. eigenvalues -- -0.28095 -0.28095 -0.26769 -0.25776 Alpha virt. eigenvalues -- -0.16901 -0.09067 -0.09067 0.34122 0.34666 Alpha virt. eigenvalues -- 0.34666 0.36521 0.36521 0.36914 0.40342 Alpha virt. eigenvalues -- 0.40342 0.44568 0.69020 0.78032 0.78032 Alpha virt. eigenvalues -- 0.99455 1.62984 1.62984 1.67663 1.70554 Alpha virt. eigenvalues -- 1.70554 8.59209 10.07991 10.07991 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.536014 0.076197 0.076197 0.076197 2 I 0.076197 6.778388 -0.054726 -0.054726 3 I 0.076197 -0.054726 6.778388 -0.054726 4 I 0.076197 -0.054726 -0.054726 6.778388 Mulliken charges: 1 1 N -0.764603 2 I 0.254868 3 I 0.254868 4 I 0.254868 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.764603 2 I 0.254868 3 I 0.254868 4 I 0.254868 APT charges: 1 1 N 0.636349 2 I -0.212158 3 I -0.212127 4 I -0.212127 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.636349 2 I -0.212158 3 I -0.212127 4 I -0.212127 Electronic spatial extent (au): = 476.2451 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3109 Tot= 1.3109 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5803 YY= -61.5803 ZZ= -68.4377 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2858 YY= 2.2858 ZZ= -4.5716 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 17.0127 ZZZ= -7.7800 XYY= 0.0000 XXY= -17.0127 XXZ= -7.7429 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7429 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -804.5725 YYYY= -804.5725 ZZZZ= -131.6380 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -10.0267 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -268.1908 XXZZ= -171.4925 YYZZ= -171.4925 XXYZ= 10.0267 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.725652581950D+01 E-N=-3.074389850660D+02 KE= 6.374383587847D+01 Symmetry A' KE= 5.774122949370D+01 Symmetry A" KE= 6.002606384761D+00 Exact polarizability: 96.323 0.000 96.324 0.000 -0.001 13.143 Approx polarizability: 154.662 0.000 154.662 0.000 0.000 26.510 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: NI3 Optimisation 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 -14.38228 2 N 1 S Val( 2S) 1.86218 -0.81119 3 N 1 S Ryd( 3S) 0.00132 1.02256 4 N 1 px Val( 2p) 1.24614 -0.31498 5 N 1 px Ryd( 3p) 0.00087 0.80462 6 N 1 py Val( 2p) 1.24614 -0.31498 7 N 1 py Ryd( 3p) 0.00087 0.80462 8 N 1 pz Val( 2p) 1.47503 -0.30505 9 N 1 pz Ryd( 3p) 0.00064 0.67036 10 N 1 dxy Ryd( 3d) 0.00102 1.65395 11 N 1 dxz Ryd( 3d) 0.00188 1.65360 12 N 1 dyz Ryd( 3d) 0.00188 1.65360 13 N 1 dx2y2 Ryd( 3d) 0.00102 1.65395 14 N 1 dz2 Ryd( 3d) 0.00135 1.65932 15 I 2 S Val( 5S) 1.94407 -0.66385 16 I 2 S Ryd( 6S) 0.00026 9.44904 17 I 2 px Val( 5p) 1.98220 -0.29146 18 I 2 px Ryd( 6p) 0.00080 0.41282 19 I 2 py Val( 5p) 0.89747 -0.24872 20 I 2 py Ryd( 6p) 0.00261 0.45035 21 I 2 pz Val( 5p) 1.89167 -0.28441 22 I 2 pz Ryd( 6p) 0.00084 0.38765 23 I 3 S Val( 5S) 1.94407 -0.66385 24 I 3 S Ryd( 6S) 0.00026 9.44904 25 I 3 px Val( 5p) 1.16865 -0.25940 26 I 3 px Ryd( 6p) 0.00216 0.44097 27 I 3 py Val( 5p) 1.71102 -0.28078 28 I 3 py Ryd( 6p) 0.00125 0.42220 29 I 3 pz Val( 5p) 1.89167 -0.28441 30 I 3 pz Ryd( 6p) 0.00084 0.38765 31 I 4 S Val( 5S) 1.94407 -0.66385 32 I 4 S Ryd( 6S) 0.00026 9.44904 33 I 4 px Val( 5p) 1.16865 -0.25940 34 I 4 px Ryd( 6p) 0.00216 0.44097 35 I 4 py Val( 5p) 1.71102 -0.28078 36 I 4 py Ryd( 6p) 0.00125 0.42220 37 I 4 pz Val( 5p) 1.89167 -0.28441 38 I 4 pz Ryd( 6p) 0.00084 0.38765 [138 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.84028 1.99995 5.82949 0.01084 7.84028 I 2 0.28009 46.00000 6.71540 0.00451 52.71991 I 3 0.28009 46.00000 6.71540 0.00451 52.71991 I 4 0.28009 46.00000 6.71540 0.00451 52.71991 ======================================================================= * Total * 0.00000 139.99995 25.97569 0.02436 166.00000 Natural Population -------------------------------------------------------- Effective Core 138.00000 Core 1.99995 ( 99.9976% of 2) Valence 25.97569 ( 99.9065% of 26) Natural Minimal Basis 165.97564 ( 99.9853% of 166) Natural Rydberg Basis 0.02436 ( 0.0147% of 166) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.86)2p( 3.97)3d( 0.01) I 2 [core]5S( 1.94)5p( 4.77) I 3 [core]5S( 1.94)5p( 4.77) I 4 [core]5S( 1.94)5p( 4.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 165.80445 0.19555 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 25.80450 ( 99.248% of 26) ================== ============================ Total Lewis 165.80445 ( 99.882% of 166) ----------------------------------------------------- Valence non-Lewis 0.18612 ( 0.112% of 166) Rydberg non-Lewis 0.00943 ( 0.006% of 166) ================== ============================ Total non-Lewis 0.19555 ( 0.118% of 166) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99849) BD ( 1) N 1 - I 2 ( 62.84%) 0.7927* N 1 s( 6.90%)p13.48( 92.98%)d 0.02( 0.12%) 0.0000 0.2624 0.0104 0.0000 0.0000 0.8157 -0.0023 -0.5141 -0.0015 0.0000 0.0000 -0.0303 -0.0173 0.0053 ( 37.16%) 0.6096* I 2 s( 4.12%)p23.29( 95.88%) 0.2023 0.0156 0.0000 0.0000 -0.9468 0.0536 0.2430 -0.0220 2. (1.99849) BD ( 1) N 1 - I 3 ( 62.84%) 0.7927* N 1 s( 6.90%)p13.48( 92.98%)d 0.02( 0.12%) 0.0000 0.2624 0.0104 0.7065 -0.0020 -0.4079 0.0012 -0.5141 -0.0015 -0.0150 -0.0263 0.0152 0.0086 0.0053 ( 37.16%) 0.6096* I 3 s( 4.12%)p23.29( 95.88%) 0.2023 0.0156 -0.8200 0.0464 0.4734 -0.0268 0.2430 -0.0220 3. (1.99849) BD ( 1) N 1 - I 4 ( 62.84%) 0.7927* N 1 s( 6.90%)p13.48( 92.98%)d 0.02( 0.12%) 0.0000 -0.2624 -0.0104 0.7065 -0.0020 0.4079 -0.0012 0.5141 0.0015 -0.0150 -0.0263 -0.0152 -0.0086 -0.0053 ( 37.16%) 0.6096* I 4 s( 4.12%)p23.29( 95.88%) -0.2023 -0.0156 -0.8200 0.0464 -0.4734 0.0268 -0.2430 0.0220 4. (1.99995) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99889) LP ( 1) N 1 s( 79.31%)p 0.26( 20.64%)d 0.00( 0.05%) 0.0000 0.8905 -0.0047 0.0000 0.0000 0.0000 0.0000 0.4542 0.0119 0.0000 0.0000 0.0000 0.0000 -0.0214 6. (1.99963) LP ( 1) I 2 s( 83.33%)p 0.20( 16.67%) 0.9129 -0.0014 0.0000 0.0000 0.0926 -0.0077 -0.3975 -0.0009 7. (1.98248) LP ( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 0.0118 0.0000 0.0000 0.0000 0.0000 8. (1.95460) LP ( 3) I 2 s( 12.57%)p 6.95( 87.43%) 0.3546 0.0005 0.0000 0.0000 0.3028 0.0045 0.8846 0.0089 9. (1.99963) LP ( 1) I 3 s( 83.33%)p 0.20( 16.67%) 0.9129 -0.0014 0.0802 -0.0066 -0.0463 0.0038 -0.3975 -0.0009 10. (1.98248) LP ( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.0059 0.8660 0.0102 0.0000 0.0000 11. (1.95460) LP ( 3) I 3 s( 12.57%)p 6.95( 87.43%) 0.3546 0.0005 0.2622 0.0039 -0.1514 -0.0022 0.8846 0.0089 12. (1.99963) LP ( 1) I 4 s( 83.33%)p 0.20( 16.67%) 0.9129 -0.0014 -0.0802 0.0066 -0.0463 0.0038 -0.3975 -0.0009 13. (1.98248) LP ( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 -0.0059 0.8660 0.0102 0.0000 0.0000 14. (1.95460) LP ( 3) I 4 s( 12.57%)p 6.95( 87.43%) 0.3546 0.0005 -0.2622 -0.0039 -0.1514 -0.0022 0.8846 0.0089 15. (0.00136) RY*( 1) N 1 s( 76.48%)p 0.05( 3.80%)d 0.26( 19.72%) 0.0000 -0.0083 0.8745 0.0000 0.0000 0.0000 0.0000 0.0095 -0.1947 0.0000 0.0000 0.0000 0.0000 -0.4441 16. (0.00104) RY*( 2) N 1 s( 0.00%)p 1.00( 71.90%)d 0.39( 28.10%) 0.0000 0.0000 0.0000 -0.0093 0.8479 0.0000 0.0000 0.0000 0.0000 -0.5299 -0.0131 0.0000 0.0000 0.0000 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 -0.0093 0.8479 0.0000 0.0000 0.0000 0.0000 -0.0131 -0.5299 0.0000 18. (0.00037) RY*( 4) N 1 s( 0.00%)p 1.00( 20.28%)d 3.93( 79.72%) 0.0000 0.0000 0.0000 -0.0021 0.4503 0.0000 0.0000 0.0000 0.0000 0.7332 -0.5096 0.0000 0.0000 0.0000 19. (0.00037) RY*( 5) N 1 s( 0.00%)p 1.00( 20.28%)d 3.93( 79.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.4503 0.0000 0.0000 0.0000 0.0000 -0.5096 0.7332 0.0000 20. (0.00031) RY*( 6) N 1 s( 3.03%)p31.76( 96.20%)d 0.26( 0.77%) 0.0000 -0.0112 0.1737 0.0000 0.0000 0.0000 0.0000 -0.0060 0.9808 0.0000 0.0000 0.0000 0.0000 -0.0879 21. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 8.00%)d11.50( 92.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0418 0.2798 0.0000 0.0000 0.0000 0.0000 0.8595 0.4257 0.0000 22. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 8.00%)d11.50( 92.00%) 0.0000 0.0000 0.0000 0.0418 0.2798 0.0000 0.0000 0.0000 0.0000 0.4257 0.8595 0.0000 0.0000 0.0000 23. (0.00000) RY*( 9) N 1 s( 20.49%)p 0.00( 0.06%)d 3.88( 79.45%) 24. (0.00070) RY*( 1) I 2 s( 8.18%)p11.22( 91.82%) -0.0062 0.2860 0.0000 0.0000 0.0573 0.8734 -0.0178 -0.3896 25. (0.00052) RY*( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0118 0.9999 0.0000 0.0000 0.0000 0.0000 26. (0.00027) RY*( 3) I 2 s( 17.07%)p 4.86( 82.93%) -0.0004 0.4131 0.0000 0.0000 -0.0016 0.2547 -0.0096 0.8743 27. (0.00001) RY*( 4) I 2 s( 74.73%)p 0.34( 25.27%) 28. (0.00070) RY*( 1) I 3 s( 8.18%)p11.22( 91.82%) -0.0062 0.2860 0.0496 0.7564 -0.0287 -0.4367 -0.0178 -0.3896 29. (0.00052) RY*( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0059 0.5000 -0.0102 0.8660 0.0000 0.0000 30. (0.00027) RY*( 3) I 3 s( 17.07%)p 4.86( 82.93%) -0.0004 0.4131 -0.0014 0.2206 0.0008 -0.1273 -0.0096 0.8743 31. (0.00001) RY*( 4) I 3 s( 74.73%)p 0.34( 25.27%) 32. (0.00070) RY*( 1) I 4 s( 8.18%)p11.22( 91.82%) -0.0062 0.2860 -0.0496 -0.7564 -0.0287 -0.4367 -0.0178 -0.3896 33. (0.00052) RY*( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0059 -0.5000 -0.0102 0.8660 0.0000 0.0000 34. (0.00027) RY*( 3) I 4 s( 17.07%)p 4.86( 82.93%) -0.0004 0.4131 0.0014 -0.2206 0.0008 -0.1273 -0.0096 0.8743 35. (0.00001) RY*( 4) I 4 s( 74.73%)p 0.34( 25.27%) 36. (0.06204) BD*( 1) N 1 - I 2 ( 37.16%) 0.6096* N 1 s( 6.90%)p13.48( 92.98%)d 0.02( 0.12%) 0.0000 -0.2624 -0.0104 0.0000 0.0000 -0.8157 0.0023 0.5141 0.0015 0.0000 0.0000 0.0303 0.0173 -0.0053 ( 62.84%) -0.7927* I 2 s( 4.12%)p23.29( 95.88%) -0.2023 -0.0156 0.0000 0.0000 0.9468 -0.0536 -0.2430 0.0220 37. (0.06204) BD*( 1) N 1 - I 3 ( 37.16%) 0.6096* N 1 s( 6.90%)p13.48( 92.98%)d 0.02( 0.12%) 0.0000 -0.2624 -0.0104 -0.7065 0.0020 0.4079 -0.0012 0.5141 0.0015 0.0150 0.0263 -0.0152 -0.0086 -0.0053 ( 62.84%) -0.7927* I 3 s( 4.12%)p23.29( 95.88%) -0.2023 -0.0156 0.8200 -0.0464 -0.4734 0.0268 -0.2430 0.0220 38. (0.06204) BD*( 1) N 1 - I 4 ( 37.16%) 0.6096* N 1 s( 6.90%)p13.48( 92.98%)d 0.02( 0.12%) 0.0000 0.2624 0.0104 -0.7065 0.0020 -0.4079 0.0012 -0.5141 -0.0015 0.0150 0.0263 0.0152 0.0086 0.0053 ( 62.84%) -0.7927* I 4 s( 4.12%)p23.29( 95.88%) 0.2023 0.0156 0.8200 -0.0464 0.4734 -0.0268 0.2430 -0.0220 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - I 2 108.1 90.0 122.4 90.0 14.3 76.1 270.0 4.2 2. BD ( 1) N 1 - I 3 108.1 330.0 122.4 330.0 14.3 76.1 150.0 4.2 3. BD ( 1) N 1 - I 4 108.1 210.0 122.4 210.0 14.3 76.1 30.0 4.2 7. LP ( 2) I 2 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 3) I 2 -- -- 19.0 90.0 -- -- -- -- 10. LP ( 2) I 3 -- -- 90.0 60.0 -- -- -- -- 11. LP ( 3) I 3 -- -- 19.0 330.0 -- -- -- -- 13. LP ( 2) I 4 -- -- 90.0 120.0 -- -- -- -- 14. LP ( 3) I 4 -- -- 19.0 210.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 7. LP ( 2) I 2 / 37. BD*( 1) N 1 - I 3 1.10 0.20 0.013 7. LP ( 2) I 2 / 38. BD*( 1) N 1 - I 4 1.10 0.20 0.013 8. LP ( 3) I 2 / 37. BD*( 1) N 1 - I 3 2.33 0.24 0.021 8. LP ( 3) I 2 / 38. BD*( 1) N 1 - I 4 2.33 0.24 0.021 10. LP ( 2) I 3 / 36. BD*( 1) N 1 - I 2 1.10 0.20 0.013 10. LP ( 2) I 3 / 38. BD*( 1) N 1 - I 4 1.10 0.20 0.013 11. LP ( 3) I 3 / 36. BD*( 1) N 1 - I 2 2.33 0.24 0.021 11. LP ( 3) I 3 / 38. BD*( 1) N 1 - I 4 2.33 0.24 0.021 13. LP ( 2) I 4 / 36. BD*( 1) N 1 - I 2 1.10 0.20 0.013 13. LP ( 2) I 4 / 37. BD*( 1) N 1 - I 3 1.10 0.20 0.013 14. LP ( 3) I 4 / 36. BD*( 1) N 1 - I 2 2.33 0.24 0.021 14. LP ( 3) I 4 / 37. BD*( 1) N 1 - I 3 2.33 0.24 0.021 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (I3N) 1. BD ( 1) N 1 - I 2 1.99849 -0.49971 2. BD ( 1) N 1 - I 3 1.99849 -0.49971 3. BD ( 1) N 1 - I 4 1.99849 -0.49971 4. CR ( 1) N 1 1.99995 -14.38220 5. LP ( 1) N 1 1.99889 -0.67852 6. LP ( 1) I 2 1.99963 -0.61211 7. LP ( 2) I 2 1.98248 -0.29156 37(v),38(v) 8. LP ( 3) I 2 1.95460 -0.33440 37(v),38(v) 9. LP ( 1) I 3 1.99963 -0.61211 10. LP ( 2) I 3 1.98248 -0.29156 36(v),38(v) 11. LP ( 3) I 3 1.95460 -0.33440 36(v),38(v) 12. LP ( 1) I 4 1.99963 -0.61211 13. LP ( 2) I 4 1.98248 -0.29156 36(v),37(v) 14. LP ( 3) I 4 1.95460 -0.33440 36(v),37(v) 15. RY*( 1) N 1 0.00136 1.09057 16. RY*( 2) N 1 0.00104 0.98252 17. RY*( 3) N 1 0.00104 0.98252 18. RY*( 4) N 1 0.00037 1.48631 19. RY*( 5) N 1 0.00037 1.48631 20. RY*( 6) N 1 0.00031 0.68875 21. RY*( 7) N 1 0.00022 1.64411 22. RY*( 8) N 1 0.00022 1.64411 23. RY*( 9) N 1 0.00000 1.57283 24. RY*( 1) I 2 0.00070 1.52592 25. RY*( 2) I 2 0.00052 0.41291 26. RY*( 3) I 2 0.00027 1.99010 27. RY*( 4) I 2 0.00001 6.75921 28. RY*( 1) I 3 0.00070 1.52592 29. RY*( 2) I 3 0.00052 0.41291 30. RY*( 3) I 3 0.00027 1.99010 31. RY*( 4) I 3 0.00001 6.75921 32. RY*( 1) I 4 0.00070 1.52592 33. RY*( 2) I 4 0.00052 0.41291 34. RY*( 3) I 4 0.00027 1.99010 35. RY*( 4) I 4 0.00001 6.75921 36. BD*( 1) N 1 - I 2 0.06204 -0.09534 37. BD*( 1) N 1 - I 3 0.06204 -0.09534 38. BD*( 1) N 1 - I 4 0.06204 -0.09534 ------------------------------- Total Lewis 165.80445 ( 99.8822%) Valence non-Lewis 0.18612 ( 0.1121%) Rydberg non-Lewis 0.00943 ( 0.0057%) ------------------------------- Total unit 1 166.00000 (100.0000%) Charge unit 1 0.00000 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Full mass-weighted force constant matrix: Low frequencies --- -12.7375 -12.7314 -6.2898 -0.0040 0.0188 0.0633 Low frequencies --- 101.0325 101.0332 147.4122 Diagonal vibrational polarizability: 12.5291122 12.5318335 1.3364882 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E E A1 Frequencies -- 101.0324 101.0332 147.4122 Red. masses -- 115.8403 115.8409 103.1308 Frc consts -- 0.6967 0.6967 1.3204 IR Inten -- 1.0182 1.0177 0.8959 Atom AN X Y Z X Y Z X Y Z 1 7 -0.31 0.00 0.00 0.00 0.31 0.00 0.00 0.00 -0.46 2 53 0.56 0.00 0.00 0.00 0.54 0.01 0.00 0.51 0.02 3 53 -0.26 0.47 -0.01 -0.47 -0.29 0.00 0.44 -0.26 0.02 4 53 -0.26 -0.47 0.01 0.47 -0.29 0.00 -0.44 -0.26 0.02 4 5 6 A1 E E Frequencies -- 356.3267 466.6756 466.6758 Red. masses -- 14.8494 14.7171 14.7171 Frc consts -- 1.1109 1.8884 1.8884 IR Inten -- 1.0712 79.6702 79.7048 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 2 53 0.00 0.03 -0.04 -0.01 0.00 0.00 0.00 -0.06 0.02 3 53 0.03 -0.02 -0.04 -0.05 0.02 0.02 0.02 -0.03 -0.01 4 53 -0.03 -0.02 -0.04 -0.05 -0.02 -0.02 -0.02 -0.03 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 53 and mass 126.90040 Atom 3 has atomic number 53 and mass 126.90040 Atom 4 has atomic number 53 and mass 126.90040 Molecular mass: 394.70427 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2951.963872951.963875859.74718 X -0.54325 0.83957 0.00000 Y 0.83957 0.54325 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02934 0.02934 0.01478 Rotational constants (GHZ): 0.61137 0.61137 0.30799 Zero-point vibrational energy 9804.3 (Joules/Mol) 2.34329 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.36 145.36 212.09 512.67 671.44 (Kelvin) 671.44 Zero-point correction= 0.003734 (Hartree/Particle) Thermal correction to Energy= 0.009534 Thermal correction to Enthalpy= 0.010478 Thermal correction to Gibbs Free Energy= -0.030447 Sum of electronic and zero-point Energies= -88.804854 Sum of electronic and thermal Energies= -88.799054 Sum of electronic and thermal Enthalpies= -88.798110 Sum of electronic and thermal Free Energies= -88.839036 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.983 15.974 86.135 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.811 Rotational 0.889 2.981 30.118 Vibrational 4.205 10.012 12.206 Vibration 1 0.604 1.948 3.434 Vibration 2 0.604 1.948 3.434 Vibration 3 0.617 1.905 2.705 Vibration 4 0.732 1.562 1.138 Vibration 5 0.824 1.324 0.747 Vibration 6 0.824 1.324 0.747 Q Log10(Q) Ln(Q) Total Bot 0.101075D+15 14.004643 32.246882 Total V=0 0.527576D+16 15.722285 36.201899 Vib (Bot) 0.384595D+00 -0.414996 -0.955563 Vib (Bot) 1 0.203090D+01 0.307688 0.708478 Vib (Bot) 2 0.203088D+01 0.307685 0.708471 Vib (Bot) 3 0.137654D+01 0.138790 0.319575 Vib (Bot) 4 0.515643D+00 -0.287651 -0.662340 Vib (Bot) 5 0.362448D+00 -0.440754 -1.014873 Vib (Bot) 6 0.362448D+00 -0.440754 -1.014874 Vib (V=0) 0.200746D+02 1.302646 2.999454 Vib (V=0) 1 0.259154D+01 0.413558 0.952253 Vib (V=0) 2 0.259153D+01 0.413556 0.952247 Vib (V=0) 3 0.196454D+01 0.293260 0.675257 Vib (V=0) 4 0.121825D+01 0.085738 0.197418 Vib (V=0) 5 0.111755D+01 0.048267 0.111139 Vib (V=0) 6 0.111755D+01 0.048267 0.111139 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308222D+09 8.488863 19.546329 Rotational 0.852660D+06 5.930776 13.656116 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000062867 2 53 0.000000000 0.000064163 -0.000020956 3 53 0.000055567 -0.000032082 -0.000020956 4 53 -0.000055567 -0.000032082 -0.000020956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064163 RMS 0.000038319 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067499 RMS 0.000044188 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.08955 R2 0.01493 0.08955 R3 0.01493 0.01493 0.08955 A1 0.00855 0.00855 -0.01359 0.08797 A2 0.01921 -0.00853 0.02230 -0.06392 0.18472 A3 -0.00853 0.01921 0.02230 -0.06392 -0.02156 D1 0.01856 0.01855 0.01419 0.02224 0.03369 A3 D1 A3 0.18473 D1 0.03370 0.07637 ITU= 0 Eigenvalues --- 0.06657 0.06901 0.07878 0.13730 0.21189 Eigenvalues --- 0.23888 Angle between quadratic step and forces= 17.79 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036308 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.40D-08 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12644 0.00007 0.00000 0.00063 0.00063 4.12707 R2 4.12644 0.00007 0.00000 0.00063 0.00063 4.12707 R3 4.12644 0.00007 0.00000 0.00063 0.00063 4.12707 A1 1.93469 0.00000 0.00000 -0.00011 -0.00011 1.93458 A2 1.93469 0.00000 0.00000 -0.00011 -0.00011 1.93458 A3 1.93469 0.00000 0.00000 -0.00011 -0.00011 1.93458 D1 2.15628 0.00000 0.00000 -0.00030 -0.00030 2.15598 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.000486 0.001800 YES RMS Displacement 0.000363 0.001200 YES Predicted change in Energy=-6.369194D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1836 -DE/DX = 0.0001 ! ! R2 R(1,3) 2.1836 -DE/DX = 0.0001 ! ! R3 R(1,4) 2.1836 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 110.8498 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.8498 -DE/DX = 0.0 ! ! A3 A(3,1,4) 110.8498 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 123.5457 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-034|Freq|RB3LYP|Gen|I3N1|SAA2417|23-May -2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq||NI3 Optimisation||0,1|N,0.,0.0000001756,0.0324249897|I,0.000000 2318,2.0761010323,-0.6443336375|I,1.7979559668,-1.0380504535,-0.644333 6375|I,-1.7979561986,-1.038050052,-0.6443336375||Version=EM64W-G09RevD .01|State=1-A1|HF=-88.8085885|RMSD=3.579e-010|RMSF=3.832e-005|ZeroPoin t=0.0037343|Thermal=0.0095342|Dipole=0.,0.,-0.5157326|DipoleDeriv=1.02 39997,0.,0.,0.,1.0242352,-0.0000342,0.,-0.0002039,-0.1391866,0.0742638 ,0.,0.,0.,-0.7571015,0.1571069,0.,0.3099754,0.0463624,-0.5491959,0.359 9561,0.1360473,0.3600304,-0.1335723,-0.0785449,0.2684067,-0.1549368,0. 0463873,-0.549196,-0.359956,-0.1360473,-0.3600303,-0.1335721,-0.078544 9,-0.2684067,-0.1549367,0.0463873|Polar=96.3232008,0.,96.3239011,0.,-0 .0014052,13.1425369|PG=C03V [C3(N1),3SGV(I1)]|NImag=0||0.10915808,0.,0 .10915816,0.,0.00000722,0.06330310,-0.01570925,0.,0.,0.01873484,0.,-0. 05705765,0.01614259,0.,0.08613754,0.,0.02405752,-0.02109660,0.,-0.0179 7518,0.01181136,-0.04672248,0.01790327,0.01398075,-0.00151094,0.010771 51,-0.00069766,0.06928686,0.01790211,-0.02604831,-0.00807310,0.0117985 9,-0.01454180,-0.00304075,-0.02918623,0.03558552,0.02083444,-0.0120305 7,-0.02109993,-0.00298220,0.00091619,0.00464262,-0.01556697,0.00898759 ,0.01181136,-0.04672248,-0.01790326,-0.01398075,-0.00151095,-0.0107715 2,0.00069766,-0.02105723,-0.00051353,-0.00228454,0.06928687,-0.0179021 1,-0.02604830,-0.00807310,-0.01179859,-0.01454180,-0.00304075,0.000513 54,0.00500448,0.00212457,0.02918622,0.03558551,-0.02083444,-0.01203056 ,-0.02109993,0.00298220,0.00091618,0.00464262,0.00228454,0.00212457,0. 00464262,0.01556697,0.00898759,0.01181136||0.,0.,-0.00006287,0.,-0.000 06416,0.00002096,-0.00005557,0.00003208,0.00002096,0.00005557,0.000032 08,0.00002096|||@ ONLY THE DAY DAWNS TO WHICH YOU ARE AWAKE. -- THOREAU Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 12:03:39 2019.