Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/rds/general/user/rcs-role-4/home/run/10056511/Gau-12914.inp" -scrdir="/rds/general/user/rcs-role-4/home/run/10056511/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 12915. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 7-May-2019 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.148900.pbs/rwf ---------------------------------------------------------------------- # opt rb3lyp/gen scrf=check pop=nbo geom=connectivity pseudo=read gfin put ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,40=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=1,70=2,71=1,74=-5,116=1/1,2,3; 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=1,70=5,71=1,74=-5,82=7,116=1/1,2,3; 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_MX4417 ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.11923 I 0. 0.93718 -0.27821 I -0.81162 -0.46859 -0.27821 I 0.81162 -0.46859 -0.27821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 estimate D2E/DX2 ! ! R2 R(1,3) 1.018 estimate D2E/DX2 ! ! R3 R(1,4) 1.018 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.7446 estimate D2E/DX2 ! ! A2 A(2,1,4) 105.7446 estimate D2E/DX2 ! ! A3 A(3,1,4) 105.7445 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -111.8637 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.119234 2 53 0 0.000000 0.937183 -0.278212 3 53 0 -0.811624 -0.468592 -0.278212 4 53 0 0.811624 -0.468592 -0.278212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 1.017976 0.000000 3 I 1.017976 1.623249 0.000000 4 I 1.017976 1.623249 1.623248 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 0.380686 2 53 0 0.000000 0.937183 -0.016760 3 53 0 -0.811625 -0.468592 -0.016760 4 53 0 0.811625 -0.468592 -0.016760 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9847422 2.9847422 1.5114154 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 124.3371966115 Hartrees. Warning! I atom 2 may be hypervalent but has no d functions. Warning! I atom 3 may be hypervalent but has no d functions. Warning! I atom 4 may be hypervalent but has no d functions. 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= 3.40D-03 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. 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) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) Virtual (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1161068. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -78.7149152899 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 1.9811 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) Virtual (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.83681 -1.73321 -1.18056 -1.18056 -1.15045 Alpha occ. eigenvalues -- -0.72453 -0.58831 -0.58831 -0.46780 -0.46780 Alpha occ. eigenvalues -- -0.44067 -0.27559 -0.27559 -0.06643 Alpha virt. eigenvalues -- -0.03803 0.07802 0.07802 0.16704 0.19872 Alpha virt. eigenvalues -- 0.19872 0.24491 0.32390 0.32390 0.43944 Alpha virt. eigenvalues -- 0.53899 0.57485 0.57485 0.64576 0.64576 Alpha virt. eigenvalues -- 0.68983 1.13517 1.13517 1.30830 1.92742 Alpha virt. eigenvalues -- 1.92742 12.71275 12.71275 13.16911 Condensed to atoms (all electrons): 1 2 3 4 1 N 16.967062 -2.878144 -2.878144 -2.878144 2 I -2.878144 13.332203 -1.949134 -1.949134 3 I -2.878144 -1.949134 13.332203 -1.949134 4 I -2.878144 -1.949134 -1.949134 13.332203 Mulliken charges: 1 1 N -1.332629 2 I 0.444210 3 I 0.444210 4 I 0.444210 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -1.332629 2 I 0.444210 3 I 0.444210 4 I 0.444210 Electronic spatial extent (au): = 219.7312 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.2566 Tot= 1.2566 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.7561 YY= -66.7561 ZZ= -68.5398 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5946 YY= 0.5946 ZZ= -1.1891 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -8.0042 ZZZ= -6.8847 XYY= 0.0000 XXY= 8.0042 XXZ= -0.2603 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.2603 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -289.8781 YYYY= -289.8781 ZZZZ= -141.0392 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.0999 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -96.6260 XXZZ= -75.9395 YYZZ= -75.9395 XXYZ= -4.0999 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.243371966115D+02 E-N=-4.289789753957D+02 KE= 8.023488859137D+01 Symmetry A' KE= 7.027447634954D+01 Symmetry A" KE= 9.960412241829D+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_MX4417 Storage needed: 4538 in NPA, 5920 in NBO ( 917503888 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99898 -14.45582 2 N 1 S Val( 2S) 1.65554 -0.38715 3 N 1 S Ryd( 3S) 0.04687 3.78559 4 N 1 px Val( 2p) 1.82023 -0.54913 5 N 1 px Ryd( 3p) 0.00450 3.71106 6 N 1 py Val( 2p) 1.82023 -0.54913 7 N 1 py Ryd( 3p) 0.00450 3.71106 8 N 1 pz Val( 2p) 1.90287 -0.95335 9 N 1 pz Ryd( 3p) 0.03607 2.17081 10 N 1 dxy Ryd( 3d) 0.04759 1.37719 11 N 1 dxz Ryd( 3d) 0.03491 1.09263 12 N 1 dyz Ryd( 3d) 0.03491 1.09263 13 N 1 dx2y2 Ryd( 3d) 0.04759 1.37719 14 N 1 dz2 Ryd( 3d) 0.08192 0.98962 15 I 2 S Val( 5S) 1.43538 0.32305 16 I 2 S Ryd( 6S) 0.02119 7.17002 17 I 2 px Val( 5p) 1.26043 -0.24635 18 I 2 px Ryd( 6p) 0.03581 0.34857 19 I 2 py Val( 5p) 1.34355 0.29623 20 I 2 py Ryd( 6p) 0.04289 0.55634 21 I 2 pz Val( 5p) 1.88655 -0.38881 22 I 2 pz Ryd( 6p) 0.12861 0.38194 23 I 3 S Val( 5S) 1.43538 0.32305 24 I 3 S Ryd( 6S) 0.02119 7.17002 25 I 3 px Val( 5p) 1.32277 0.16059 26 I 3 px Ryd( 6p) 0.04112 0.50440 27 I 3 py Val( 5p) 1.28121 -0.11071 28 I 3 py Ryd( 6p) 0.03758 0.40051 29 I 3 pz Val( 5p) 1.88655 -0.38881 30 I 3 pz Ryd( 6p) 0.12861 0.38194 31 I 4 S Val( 5S) 1.43538 0.32305 32 I 4 S Ryd( 6S) 0.02119 7.17002 33 I 4 px Val( 5p) 1.32277 0.16059 34 I 4 px Ryd( 6p) 0.04112 0.50440 35 I 4 py Val( 5p) 1.28121 -0.11071 36 I 4 py Ryd( 6p) 0.03758 0.40051 37 I 4 pz Val( 5p) 1.88655 -0.38881 38 I 4 pz Ryd( 6p) 0.12861 0.38194 [138 electrons found in the effective core potential] WARNING: 1 low occupancy (<1.9990e) core orbital found on N 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -2.53673 1.99898 7.19887 0.33888 9.53673 I 2 0.84558 46.00000 5.92592 0.22851 52.15442 I 3 0.84558 46.00000 5.92592 0.22851 52.15442 I 4 0.84558 46.00000 5.92592 0.22851 52.15442 ======================================================================= * Total * 0.00000 139.99898 24.97661 1.02441 166.00000 Natural Population -------------------------------------------------------- Effective Core 138.00000 Core 1.99898 ( 99.9490% of 2) Valence 24.97661 ( 96.0639% of 26) Natural Minimal Basis 164.97559 ( 99.3829% of 166) Natural Rydberg Basis 1.02441 ( 0.6171% of 166) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.66)2p( 5.54)3S( 0.05)3p( 0.05)3d( 0.25) I 2 [core]5S( 1.44)5p( 4.49)6S( 0.02)6p( 0.21) I 3 [core]5S( 1.44)5p( 4.49)6S( 0.02)6p( 0.21) I 4 [core]5S( 1.44)5p( 4.49)6S( 0.02)6p( 0.21) 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) 1.90 164.17743 1.82257 1 6 0 7 3 6 0.00 2(2) 1.90 163.44455 2.55545 1 3 0 10 3 6 0.95 3(3) 1.90 163.44455 2.55545 1 3 0 10 3 6 0.95 4(4) 1.90 163.44455 2.55545 1 3 0 10 3 6 0.95 5(5) 1.90 163.44455 2.55545 1 3 0 10 3 6 0.95 6(6) 1.90 163.44455 2.55545 1 3 0 10 3 6 0.95 7(7) 1.90 163.44455 2.55545 1 3 0 10 3 6 0.95 8(8) 1.90 163.44455 2.55545 1 3 0 10 3 6 0.95 9(9) 1.90 163.44455 2.55545 1 3 0 10 3 6 0.95 10(1) 1.80 164.78059 1.21941 1 3 0 10 1 6 0.47 11(2) 1.80 164.78059 1.21941 1 3 0 10 1 6 0.47 12(1) 1.70 164.88453 1.11547 1 4 0 9 0 5 0.47 13(2) 1.70 164.88453 1.11547 1 4 0 9 0 5 0.47 14(1) 1.60 164.78059 1.21941 1 3 0 10 0 6 0.47 15(2) 1.60 164.78059 1.21941 1 3 0 10 0 6 0.47 16(1) 1.50 164.78059 1.21941 1 3 0 10 0 6 0.47 17(2) 1.50 164.78059 1.21941 1 3 0 10 0 6 0.47 18(1) 1.70 164.88453 1.11547 1 4 0 9 0 5 0.47 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on N 1 -------------------------------------------------------- Effective Core 138.00000 Core 1.99898 ( 99.949% of 2) Valence Lewis 24.88556 ( 95.714% of 26) ================== ============================ Total Lewis 164.88453 ( 99.328% of 166) ----------------------------------------------------- Valence non-Lewis 0.56484 ( 0.340% of 166) Rydberg non-Lewis 0.55063 ( 0.332% of 166) ================== ============================ Total non-Lewis 1.11547 ( 0.672% of 166) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.78524) BD ( 1) N 1 - I 4 ( 93.63%) 0.9676* N 1 s( 98.76%)p 0.01( 1.22%)d 0.00( 0.03%) 0.0001 0.9938 0.0026 0.0121 -0.0008 -0.0070 0.0005 0.0365 0.1031 0.0039 0.0012 -0.0007 -0.0023 0.0162 ( 6.37%) 0.2524* I 4 s( 6.59%)p14.18( 93.41%) 0.1386 0.2160 -0.1996 0.4358 0.1153 -0.2516 0.1114 -0.7844 2. (1.87499) BD ( 1) I 2 - I 3 ( 50.00%) 0.7071* I 2 s( 21.85%)p 3.58( 78.15%) -0.4618 -0.0722 0.7045 -0.0601 0.4846 0.0347 -0.1261 -0.1720 ( 50.00%) 0.7071* I 3 s( 21.85%)p 3.58( 78.15%) -0.4618 -0.0722 -0.0674 -0.0601 -0.8525 0.0347 -0.1261 -0.1720 3. (1.87339) BD ( 1) I 2 - I 4 ( 50.09%) 0.7077* I 2 s( 21.85%)p 3.58( 78.15%) 0.4618 0.0722 0.7045 -0.0601 -0.4846 -0.0347 0.1261 0.1720 ( 49.91%) 0.7065* I 4 s( 21.02%)p 3.76( 78.98%) 0.4544 0.0610 -0.0588 -0.0834 0.8475 -0.0213 0.1214 0.2143 4. (1.87339) BD ( 1) I 3 - I 4 ( 50.09%) 0.7077* I 3 s( 21.85%)p 3.58( 78.15%) -0.4618 -0.0722 -0.7719 0.0000 0.3679 -0.0694 -0.1261 -0.1720 ( 49.91%) 0.7065* I 4 s( 21.02%)p 3.76( 78.98%) -0.4544 -0.0610 0.7633 0.0233 0.3728 -0.0829 -0.1214 -0.2143 5. (1.99898) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 6. (1.98619) LP ( 1) N 1 s( 0.54%)p99.99( 95.81%)d 6.70( 3.64%) -0.0006 -0.0370 0.0638 0.0000 0.0000 0.0000 0.0000 0.9781 0.0388 0.0000 0.0000 0.0000 0.0000 -0.1909 7. (1.86111) LP ( 2) N 1 s( 0.01%)p 1.00( 97.84%)d 0.02( 2.16%) 0.0000 0.0072 0.0000 0.0000 0.0000 0.9889 -0.0223 0.0003 0.0007 0.0000 0.0000 -0.0352 0.1427 0.0001 8. (1.86109) LP ( 3) N 1 s( 0.02%)p99.99( 97.83%)d99.99( 2.16%) 0.0000 0.0125 0.0000 -0.9888 0.0223 0.0000 0.0000 0.0005 0.0013 -0.1426 0.0352 0.0000 0.0000 0.0002 9. (1.98041) LP ( 1) I 2 s( 53.19%)p 0.88( 46.81%) 0.7289 -0.0250 0.0000 0.0000 0.6836 -0.0057 0.0057 -0.0256 10. (1.94451) LP ( 2) I 2 s( 2.08%)p46.98( 97.92%) 0.1391 -0.0386 0.0000 0.0000 -0.1428 0.0244 -0.9782 -0.0373 11. (1.98041) LP ( 1) I 3 s( 53.19%)p 0.88( 46.81%) 0.7289 -0.0250 -0.5921 0.0050 -0.3418 0.0029 0.0057 -0.0256 12. (1.94451) LP ( 2) I 3 s( 2.08%)p46.98( 97.92%) 0.1391 -0.0386 0.1237 -0.0211 0.0714 -0.0122 -0.9782 -0.0373 13. (1.97683) LP ( 1) I 4 s( 54.06%)p 0.85( 45.94%) 0.7351 -0.0156 0.5844 0.0144 -0.3374 -0.0083 0.0099 -0.0606 14. (1.94350) LP ( 2) I 4 s( 2.14%)p45.70( 97.86%) 0.1424 -0.0336 -0.1278 0.0315 0.0738 -0.0182 -0.9759 -0.0561 15. (0.04966) RY*( 1) N 1 s( 76.46%)p 0.31( 23.49%)d 0.00( 0.05%) 0.0000 -0.0485 0.8731 0.0000 0.0000 0.0000 0.0000 -0.0821 0.4776 -0.0002 -0.0003 0.0002 0.0001 -0.0223 16. (0.03488) RY*( 2) N 1 s( 0.00%)p 1.00( 4.54%)d21.05( 95.46%) 0.0000 0.0018 -0.0003 -0.0187 -0.2122 0.0000 -0.0001 0.0001 0.0000 -0.1417 -0.9667 0.0000 0.0001 0.0000 17. (0.03488) RY*( 3) N 1 s( 0.00%)p 1.00( 4.54%)d21.03( 95.46%) 0.0000 0.0010 -0.0002 0.0000 0.0001 0.0188 0.2122 0.0001 0.0000 -0.0001 0.0000 0.9667 0.1416 0.0000 18. (0.01274) RY*( 4) N 1 s( 5.83%)p 4.39( 25.61%)d11.76( 68.56%) 0.0000 0.0686 0.2316 -0.0001 -0.0002 0.0000 0.0001 -0.1550 -0.4817 0.0004 0.0000 0.0000 -0.0002 -0.8280 19. (0.01124) RY*( 5) N 1 s( 0.00%)p 1.00( 19.74%)d 4.06( 80.26%) 0.0000 0.0012 0.0000 0.0000 0.0000 -0.1400 -0.4217 0.0000 0.0000 0.0000 0.0001 -0.0358 0.8951 -0.0002 20. (0.01125) RY*( 6) N 1 s( 0.00%)p 1.00( 19.75%)d 4.06( 80.25%) 0.0000 0.0021 -0.0001 0.1400 0.4218 0.0000 0.0000 0.0000 0.0000 -0.8951 0.0360 -0.0001 0.0000 -0.0003 21. (0.00122) RY*( 7) N 1 s( 18.38%)p 2.93( 53.90%)d 1.51( 27.72%) 0.0000 0.0618 0.4243 0.0000 0.0000 0.0000 0.0000 0.1062 -0.7264 -0.0001 0.0000 0.0000 0.0000 0.5265 22. (0.00001) RY*( 8) N 1 s( 0.00%)p 1.00( 77.88%)d 0.28( 22.12%) 23. (0.00001) RY*( 9) N 1 s( 0.00%)p 1.00( 77.88%)d 0.28( 22.12%) 24. (0.13256) RY*( 1) I 2 s( 5.19%)p18.27( 94.81%) 0.1273 0.1889 0.0000 0.0000 -0.1557 0.5047 0.0770 -0.8144 25. (0.02768) RY*( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0850 0.9964 0.0000 0.0000 0.0000 0.0000 26. (0.01393) RY*( 3) I 2 s( 44.57%)p 1.24( 55.43%) -0.0791 0.6629 0.0000 0.0000 0.1311 0.5661 -0.0601 0.4616 27. (0.00158) RY*( 4) I 2 s( 51.27%)p 0.95( 48.73%) -0.0206 0.7158 0.0000 0.0000 0.0337 -0.6494 -0.0427 -0.2501 28. (0.13256) RY*( 1) I 3 s( 5.19%)p18.27( 94.81%) 0.1273 0.1889 0.1348 -0.4371 0.0778 -0.2524 0.0770 -0.8144 29. (0.02768) RY*( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0425 -0.4982 0.0736 0.8629 0.0000 0.0000 30. (0.01393) RY*( 3) I 3 s( 44.57%)p 1.24( 55.43%) -0.0791 0.6629 -0.1136 -0.4902 -0.0656 -0.2830 -0.0601 0.4616 31. (0.00158) RY*( 4) I 3 s( 51.27%)p 0.95( 48.73%) -0.0206 0.7158 -0.0292 0.5624 -0.0168 0.3247 -0.0427 -0.2501 32. (0.02768) RY*( 1) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0425 0.4982 0.0736 0.8629 0.0000 0.0000 33. (0.01397) RY*( 2) I 4 s( 44.28%)p 1.26( 55.72%) -0.0815 0.6604 0.1161 0.4813 -0.0670 -0.2779 -0.0615 0.4760 34. (0.00159) RY*( 3) I 4 s( 50.88%)p 0.97( 49.12%) -0.0215 0.7130 0.0301 -0.5670 -0.0174 0.3274 -0.0433 -0.2439 35. (0.03130) BD*( 1) N 1 - I 4 ( 6.37%) 0.2524* N 1 s( 98.76%)p 0.01( 1.22%)d 0.00( 0.03%) -0.0001 -0.9938 -0.0026 -0.0121 0.0008 0.0070 -0.0005 -0.0365 -0.1031 -0.0039 -0.0012 0.0007 0.0023 -0.0162 ( 93.63%) -0.9676* I 4 s( 6.59%)p14.18( 93.41%) -0.1386 -0.2160 0.1996 -0.4358 -0.1153 0.2516 -0.1114 0.7844 36. (0.17877) BD*( 1) I 2 - I 3 ( 50.00%) 0.7071* I 2 s( 21.85%)p 3.58( 78.15%) 0.4618 0.0722 -0.7045 0.0601 -0.4846 -0.0347 0.1261 0.1720 ( 50.00%) -0.7071* I 3 s( 21.85%)p 3.58( 78.15%) 0.4618 0.0722 0.0674 0.0601 0.8525 -0.0347 0.1261 0.1720 37. (0.17738) BD*( 1) I 2 - I 4 ( 49.91%) 0.7065* I 2 s( 21.85%)p 3.58( 78.15%) -0.4618 -0.0722 -0.7045 0.0601 0.4846 0.0347 -0.1261 -0.1720 ( 50.09%) -0.7077* I 4 s( 21.02%)p 3.76( 78.98%) -0.4544 -0.0610 0.0588 0.0834 -0.8475 0.0213 -0.1214 -0.2143 38. (0.17738) BD*( 1) I 3 - I 4 ( 49.91%) 0.7065* I 3 s( 21.85%)p 3.58( 78.15%) 0.4618 0.0722 0.7719 0.0000 -0.3679 0.0694 0.1261 0.1720 ( 50.09%) -0.7077* I 4 s( 21.02%)p 3.76( 78.98%) 0.4544 0.0610 -0.7633 -0.0233 -0.3728 0.0829 0.1214 0.2143 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 4 113.0 330.0 -- -- -- 157.9 330.0 135.0 2. BD ( 1) I 2 - I 3 90.0 240.0 70.2 218.9 28.7 70.2 81.1 28.7 3. BD ( 1) I 2 - I 4 90.0 300.0 70.2 321.1 28.7 68.2 99.8 29.4 4. BD ( 1) I 3 - I 4 90.0 0.0 70.2 338.9 28.7 68.2 200.2 29.4 6. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 7. LP ( 2) N 1 -- -- 89.9 90.0 -- -- -- -- 8. LP ( 3) N 1 -- -- 89.9 180.0 -- -- -- -- 9. LP ( 1) I 2 -- -- 91.7 90.0 -- -- -- -- 10. LP ( 2) I 2 -- -- 173.3 270.0 -- -- -- -- 11. LP ( 1) I 3 -- -- 91.7 210.0 -- -- -- -- 12. LP ( 2) I 3 -- -- 173.3 30.0 -- -- -- -- 13. LP ( 1) I 4 -- -- 94.2 330.0 -- -- -- -- 14. LP ( 2) I 4 -- -- 173.8 150.0 -- -- -- -- 24. RY*( 1) I 2 -- -- 154.7 90.0 -- -- -- -- 28. RY*( 1) I 3 -- -- 154.7 210.0 -- -- -- -- 36. BD*( 1) I 2 - I 3 90.0 240.0 70.2 218.9 28.7 70.2 81.1 28.7 37. BD*( 1) I 2 - I 4 90.0 300.0 70.2 321.1 28.7 68.2 99.8 29.4 38. BD*( 1) I 3 - I 4 90.0 0.0 70.2 338.9 28.7 68.2 200.2 29.4 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 1. BD ( 1) N 1 - I 4 / 15. RY*( 1) N 1 66.63 2.20 0.357 1. BD ( 1) N 1 - I 4 / 18. RY*( 4) N 1 58.85 3.05 0.399 1. BD ( 1) N 1 - I 4 / 19. RY*( 5) N 1 6.71 3.24 0.139 1. BD ( 1) N 1 - I 4 / 20. RY*( 6) N 1 20.12 3.24 0.240 1. BD ( 1) N 1 - I 4 / 21. RY*( 7) N 1 46.36 4.01 0.407 1. BD ( 1) N 1 - I 4 / 22. RY*( 8) N 1 24.17 3.51 0.275 1. BD ( 1) N 1 - I 4 / 23. RY*( 9) N 1 8.06 3.51 0.159 1. BD ( 1) N 1 - I 4 / 24. RY*( 1) I 2 171.36 1.95 0.527 1. BD ( 1) N 1 - I 4 / 26. RY*( 3) I 2 53.59 4.04 0.438 1. BD ( 1) N 1 - I 4 / 27. RY*( 4) I 2 37.72 3.89 0.362 1. BD ( 1) N 1 - I 4 / 28. RY*( 1) I 3 171.36 1.95 0.527 1. BD ( 1) N 1 - I 4 / 30. RY*( 3) I 3 53.59 4.04 0.438 1. BD ( 1) N 1 - I 4 / 31. RY*( 4) I 3 37.72 3.89 0.362 1. BD ( 1) N 1 - I 4 / 33. RY*( 2) I 4 0.66 3.99 0.048 1. BD ( 1) N 1 - I 4 / 34. RY*( 3) I 4 1.40 3.85 0.069 1. BD ( 1) N 1 - I 4 / 37. BD*( 1) I 2 - I 4 38.69 2.50 0.280 1. BD ( 1) N 1 - I 4 / 38. BD*( 1) I 3 - I 4 38.69 2.50 0.280 2. BD ( 1) I 2 - I 3 / 15. RY*( 1) N 1 10.66 2.20 0.139 2. BD ( 1) I 2 - I 3 / 16. RY*( 2) N 1 0.98 1.62 0.036 2. BD ( 1) I 2 - I 3 / 19. RY*( 5) N 1 15.62 3.24 0.207 2. BD ( 1) I 2 - I 3 / 20. RY*( 6) N 1 46.85 3.24 0.358 2. BD ( 1) I 2 - I 3 / 22. RY*( 8) N 1 65.89 3.51 0.443 2. BD ( 1) I 2 - I 3 / 23. RY*( 9) N 1 21.96 3.51 0.256 2. BD ( 1) I 2 - I 3 / 24. RY*( 1) I 2 0.79 1.95 0.035 2. BD ( 1) I 2 - I 3 / 25. RY*( 2) I 2 1.89 1.02 0.040 2. BD ( 1) I 2 - I 3 / 26. RY*( 3) I 2 17.61 4.04 0.245 2. BD ( 1) I 2 - I 3 / 27. RY*( 4) I 2 17.11 3.89 0.238 2. BD ( 1) I 2 - I 3 / 28. RY*( 1) I 3 0.79 1.95 0.035 2. BD ( 1) I 2 - I 3 / 29. RY*( 2) I 3 1.89 1.02 0.040 2. BD ( 1) I 2 - I 3 / 30. RY*( 3) I 3 17.61 4.04 0.245 2. BD ( 1) I 2 - I 3 / 31. RY*( 4) I 3 17.11 3.89 0.238 2. BD ( 1) I 2 - I 3 / 33. RY*( 2) I 4 53.68 3.99 0.425 2. BD ( 1) I 2 - I 3 / 34. RY*( 3) I 4 64.65 3.85 0.460 2. BD ( 1) I 2 - I 3 / 35. BD*( 1) N 1 - I 4 51.68 2.33 0.317 2. BD ( 1) I 2 - I 3 / 37. BD*( 1) I 2 - I 4 123.69 2.50 0.503 2. BD ( 1) I 2 - I 3 / 38. BD*( 1) I 3 - I 4 123.69 2.50 0.503 3. BD ( 1) I 2 - I 4 / 15. RY*( 1) N 1 13.42 2.20 0.156 3. BD ( 1) I 2 - I 4 / 16. RY*( 2) N 1 1.32 1.62 0.042 3. BD ( 1) I 2 - I 4 / 18. RY*( 4) N 1 0.65 3.05 0.041 3. BD ( 1) I 2 - I 4 / 19. RY*( 5) N 1 18.92 3.24 0.228 3. BD ( 1) I 2 - I 4 / 20. RY*( 6) N 1 38.60 3.24 0.325 3. BD ( 1) I 2 - I 4 / 22. RY*( 8) N 1 54.39 3.51 0.403 3. BD ( 1) I 2 - I 4 / 23. RY*( 9) N 1 26.29 3.51 0.280 3. BD ( 1) I 2 - I 4 / 24. RY*( 1) I 2 0.96 1.95 0.039 3. BD ( 1) I 2 - I 4 / 25. RY*( 2) I 2 1.74 1.02 0.039 3. BD ( 1) I 2 - I 4 / 26. RY*( 3) I 2 16.76 4.04 0.239 3. BD ( 1) I 2 - I 4 / 27. RY*( 4) I 2 17.83 3.89 0.243 3. BD ( 1) I 2 - I 4 / 28. RY*( 1) I 3 89.40 1.95 0.374 3. BD ( 1) I 2 - I 4 / 30. RY*( 3) I 3 56.38 4.04 0.438 3. BD ( 1) I 2 - I 4 / 31. RY*( 4) I 3 64.09 3.89 0.460 3. BD ( 1) I 2 - I 4 / 32. RY*( 1) I 4 1.90 1.02 0.040 3. BD ( 1) I 2 - I 4 / 33. RY*( 2) I 4 9.80 3.99 0.182 3. BD ( 1) I 2 - I 4 / 34. RY*( 3) I 4 9.69 3.85 0.178 3. BD ( 1) I 2 - I 4 / 35. BD*( 1) N 1 - I 4 3.75 2.33 0.085 3. BD ( 1) I 2 - I 4 / 36. BD*( 1) I 2 - I 3 127.85 2.57 0.519 3. BD ( 1) I 2 - I 4 / 37. BD*( 1) I 2 - I 4 0.82 2.50 0.041 3. BD ( 1) I 2 - I 4 / 38. BD*( 1) I 3 - I 4 112.05 2.50 0.478 4. BD ( 1) I 3 - I 4 / 15. RY*( 1) N 1 13.42 2.20 0.156 4. BD ( 1) I 3 - I 4 / 17. RY*( 3) N 1 1.55 1.62 0.046 4. BD ( 1) I 3 - I 4 / 18. RY*( 4) N 1 0.65 3.05 0.041 4. BD ( 1) I 3 - I 4 / 19. RY*( 5) N 1 57.08 3.24 0.395 4. BD ( 1) I 3 - I 4 / 22. RY*( 8) N 1 0.57 3.51 0.041 4. BD ( 1) I 3 - I 4 / 23. RY*( 9) N 1 80.12 3.51 0.489 4. BD ( 1) I 3 - I 4 / 24. RY*( 1) I 2 89.40 1.95 0.374 4. BD ( 1) I 3 - I 4 / 26. RY*( 3) I 2 56.38 4.04 0.438 4. BD ( 1) I 3 - I 4 / 27. RY*( 4) I 2 64.09 3.89 0.460 4. BD ( 1) I 3 - I 4 / 28. RY*( 1) I 3 0.96 1.95 0.039 4. BD ( 1) I 3 - I 4 / 29. RY*( 2) I 3 1.74 1.02 0.039 4. BD ( 1) I 3 - I 4 / 30. RY*( 3) I 3 16.76 4.04 0.239 4. BD ( 1) I 3 - I 4 / 31. RY*( 4) I 3 17.83 3.89 0.243 4. BD ( 1) I 3 - I 4 / 32. RY*( 1) I 4 1.90 1.02 0.040 4. BD ( 1) I 3 - I 4 / 33. RY*( 2) I 4 9.80 3.99 0.182 4. BD ( 1) I 3 - I 4 / 34. RY*( 3) I 4 9.69 3.85 0.178 4. BD ( 1) I 3 - I 4 / 35. BD*( 1) N 1 - I 4 3.75 2.33 0.085 4. BD ( 1) I 3 - I 4 / 36. BD*( 1) I 2 - I 3 127.85 2.57 0.519 4. BD ( 1) I 3 - I 4 / 37. BD*( 1) I 2 - I 4 112.05 2.50 0.478 4. BD ( 1) I 3 - I 4 / 38. BD*( 1) I 3 - I 4 0.82 2.50 0.041 5. CR ( 1) N 1 / 15. RY*( 1) N 1 2.75 15.97 0.189 5. CR ( 1) N 1 / 18. RY*( 4) N 1 0.53 16.82 0.085 5. CR ( 1) N 1 / 24. RY*( 1) I 2 2.80 15.73 0.194 5. CR ( 1) N 1 / 26. RY*( 3) I 2 5.10 17.81 0.270 5. CR ( 1) N 1 / 27. RY*( 4) I 2 0.65 17.66 0.096 5. CR ( 1) N 1 / 28. RY*( 1) I 3 2.80 15.73 0.194 5. CR ( 1) N 1 / 30. RY*( 3) I 3 5.10 17.81 0.270 5. CR ( 1) N 1 / 31. RY*( 4) I 3 0.65 17.66 0.096 5. CR ( 1) N 1 / 33. RY*( 2) I 4 5.25 17.76 0.274 5. CR ( 1) N 1 / 34. RY*( 3) I 4 0.67 17.63 0.097 6. LP ( 1) N 1 / 15. RY*( 1) N 1 4.46 2.60 0.097 6. LP ( 1) N 1 / 18. RY*( 4) N 1 6.70 3.45 0.136 6. LP ( 1) N 1 / 21. RY*( 7) N 1 7.84 4.41 0.167 6. LP ( 1) N 1 / 24. RY*( 1) I 2 2.66 2.35 0.073 6. LP ( 1) N 1 / 26. RY*( 3) I 2 9.88 4.44 0.187 6. LP ( 1) N 1 / 27. RY*( 4) I 2 0.91 4.29 0.056 6. LP ( 1) N 1 / 28. RY*( 1) I 3 2.66 2.35 0.073 6. LP ( 1) N 1 / 30. RY*( 3) I 3 9.88 4.44 0.187 6. LP ( 1) N 1 / 31. RY*( 4) I 3 0.91 4.29 0.056 6. LP ( 1) N 1 / 33. RY*( 2) I 4 9.86 4.39 0.186 6. LP ( 1) N 1 / 34. RY*( 3) I 4 0.89 4.25 0.055 6. LP ( 1) N 1 / 35. BD*( 1) N 1 - I 4 2.18 2.73 0.069 7. LP ( 2) N 1 / 19. RY*( 5) N 1 106.85 3.25 0.544 7. LP ( 2) N 1 / 23. RY*( 9) N 1 127.73 3.52 0.621 7. LP ( 2) N 1 / 24. RY*( 1) I 2 146.83 1.96 0.480 7. LP ( 2) N 1 / 26. RY*( 3) I 2 70.07 4.05 0.491 7. LP ( 2) N 1 / 27. RY*( 4) I 2 89.89 3.90 0.547 7. LP ( 2) N 1 / 28. RY*( 1) I 3 34.99 1.96 0.234 7. LP ( 2) N 1 / 29. RY*( 2) I 3 0.98 1.03 0.029 7. LP ( 2) N 1 / 30. RY*( 3) I 3 16.76 4.05 0.240 7. LP ( 2) N 1 / 31. RY*( 4) I 3 21.87 3.90 0.270 7. LP ( 2) N 1 / 32. RY*( 1) I 4 0.98 1.03 0.029 7. LP ( 2) N 1 / 33. RY*( 2) I 4 16.41 4.00 0.236 7. LP ( 2) N 1 / 34. RY*( 3) I 4 21.66 3.86 0.268 7. LP ( 2) N 1 / 35. BD*( 1) N 1 - I 4 34.21 2.34 0.260 7. LP ( 2) N 1 / 36. BD*( 1) I 2 - I 3 187.31 2.59 0.627 7. LP ( 2) N 1 / 37. BD*( 1) I 2 - I 4 187.21 2.51 0.618 8. LP ( 3) N 1 / 20. RY*( 6) N 1 106.86 3.25 0.544 8. LP ( 3) N 1 / 22. RY*( 8) N 1 127.73 3.52 0.621 8. LP ( 3) N 1 / 25. RY*( 2) I 2 1.30 1.03 0.034 8. LP ( 3) N 1 / 28. RY*( 1) I 3 111.87 1.96 0.419 8. LP ( 3) N 1 / 30. RY*( 3) I 3 53.33 4.05 0.428 8. LP ( 3) N 1 / 31. RY*( 4) I 3 68.03 3.90 0.476 8. LP ( 3) N 1 / 33. RY*( 2) I 4 49.22 4.00 0.409 8. LP ( 3) N 1 / 34. RY*( 3) I 4 64.98 3.86 0.463 8. LP ( 3) N 1 / 35. BD*( 1) N 1 - I 4 102.65 2.34 0.450 8. LP ( 3) N 1 / 36. BD*( 1) I 2 - I 3 62.44 2.59 0.362 8. LP ( 3) N 1 / 37. BD*( 1) I 2 - I 4 58.73 2.51 0.346 8. LP ( 3) N 1 / 38. BD*( 1) I 3 - I 4 245.91 2.51 0.708 9. LP ( 1) I 2 / 15. RY*( 1) N 1 4.13 2.05 0.083 9. LP ( 1) I 2 / 18. RY*( 4) N 1 7.48 2.90 0.132 9. LP ( 1) I 2 / 19. RY*( 5) N 1 15.66 3.09 0.197 9. LP ( 1) I 2 / 21. RY*( 7) N 1 3.24 3.87 0.100 9. LP ( 1) I 2 / 23. RY*( 9) N 1 4.39 3.37 0.109 9. LP ( 1) I 2 / 24. RY*( 1) I 2 7.10 1.81 0.104 9. LP ( 1) I 2 / 26. RY*( 3) I 2 7.18 3.89 0.149 9. LP ( 1) I 2 / 27. RY*( 4) I 2 5.88 3.74 0.133 9. LP ( 1) I 2 / 30. RY*( 3) I 3 0.84 3.89 0.051 9. LP ( 1) I 2 / 33. RY*( 2) I 4 0.87 3.84 0.052 9. LP ( 1) I 2 / 35. BD*( 1) N 1 - I 4 0.71 2.18 0.035 9. LP ( 1) I 2 / 36. BD*( 1) I 2 - I 3 5.08 2.43 0.103 9. LP ( 1) I 2 / 37. BD*( 1) I 2 - I 4 5.17 2.35 0.103 10. LP ( 2) I 2 / 15. RY*( 1) N 1 0.62 1.92 0.031 10. LP ( 2) I 2 / 17. RY*( 3) N 1 13.14 1.34 0.119 10. LP ( 2) I 2 / 18. RY*( 4) N 1 6.97 2.77 0.125 10. LP ( 2) I 2 / 19. RY*( 5) N 1 5.94 2.96 0.120 10. LP ( 2) I 2 / 21. RY*( 7) N 1 6.22 3.73 0.138 10. LP ( 2) I 2 / 23. RY*( 9) N 1 5.36 3.23 0.119 10. LP ( 2) I 2 / 24. RY*( 1) I 2 0.56 1.67 0.028 10. LP ( 2) I 2 / 26. RY*( 3) I 2 0.55 3.76 0.041 10. LP ( 2) I 2 / 28. RY*( 1) I 3 4.10 1.67 0.075 10. LP ( 2) I 2 / 29. RY*( 2) I 3 2.13 0.74 0.036 10. LP ( 2) I 2 / 30. RY*( 3) I 3 12.43 3.76 0.195 10. LP ( 2) I 2 / 31. RY*( 4) I 3 5.25 3.60 0.124 10. LP ( 2) I 2 / 32. RY*( 1) I 4 2.13 0.74 0.036 10. LP ( 2) I 2 / 33. RY*( 2) I 4 12.44 3.71 0.194 10. LP ( 2) I 2 / 34. RY*( 3) I 4 5.21 3.57 0.123 10. LP ( 2) I 2 / 35. BD*( 1) N 1 - I 4 8.83 2.05 0.121 10. LP ( 2) I 2 / 36. BD*( 1) I 2 - I 3 9.29 2.29 0.134 10. LP ( 2) I 2 / 37. BD*( 1) I 2 - I 4 9.19 2.22 0.131 11. LP ( 1) I 3 / 15. RY*( 1) N 1 4.13 2.05 0.083 11. LP ( 1) I 3 / 18. RY*( 4) N 1 7.48 2.90 0.132 11. LP ( 1) I 3 / 19. RY*( 5) N 1 3.91 3.09 0.098 11. LP ( 1) I 3 / 20. RY*( 6) N 1 11.75 3.09 0.171 11. LP ( 1) I 3 / 21. RY*( 7) N 1 3.24 3.87 0.100 11. LP ( 1) I 3 / 22. RY*( 8) N 1 3.29 3.37 0.094 11. LP ( 1) I 3 / 23. RY*( 9) N 1 1.10 3.37 0.055 11. LP ( 1) I 3 / 26. RY*( 3) I 2 0.84 3.89 0.051 11. LP ( 1) I 3 / 28. RY*( 1) I 3 7.10 1.81 0.104 11. LP ( 1) I 3 / 30. RY*( 3) I 3 7.18 3.89 0.149 11. LP ( 1) I 3 / 31. RY*( 4) I 3 5.88 3.74 0.133 11. LP ( 1) I 3 / 33. RY*( 2) I 4 0.87 3.84 0.052 11. LP ( 1) I 3 / 35. BD*( 1) N 1 - I 4 0.71 2.18 0.035 11. LP ( 1) I 3 / 36. BD*( 1) I 2 - I 3 5.08 2.43 0.103 11. LP ( 1) I 3 / 38. BD*( 1) I 3 - I 4 5.17 2.35 0.103 12. LP ( 2) I 3 / 15. RY*( 1) N 1 0.62 1.92 0.031 12. LP ( 2) I 3 / 16. RY*( 2) N 1 9.88 1.34 0.103 12. LP ( 2) I 3 / 17. RY*( 3) N 1 3.26 1.34 0.059 12. LP ( 2) I 3 / 18. RY*( 4) N 1 6.97 2.77 0.125 12. LP ( 2) I 3 / 19. RY*( 5) N 1 1.47 2.96 0.060 12. LP ( 2) I 3 / 20. RY*( 6) N 1 4.47 2.96 0.104 12. LP ( 2) I 3 / 21. RY*( 7) N 1 6.22 3.73 0.138 12. LP ( 2) I 3 / 22. RY*( 8) N 1 4.02 3.23 0.103 12. LP ( 2) I 3 / 23. RY*( 9) N 1 1.34 3.23 0.060 12. LP ( 2) I 3 / 24. RY*( 1) I 2 4.10 1.67 0.075 12. LP ( 2) I 3 / 25. RY*( 2) I 2 2.13 0.74 0.036 12. LP ( 2) I 3 / 26. RY*( 3) I 2 12.43 3.76 0.195 12. LP ( 2) I 3 / 27. RY*( 4) I 2 5.25 3.60 0.124 12. LP ( 2) I 3 / 28. RY*( 1) I 3 0.56 1.67 0.028 12. LP ( 2) I 3 / 30. RY*( 3) I 3 0.55 3.76 0.041 12. LP ( 2) I 3 / 32. RY*( 1) I 4 2.13 0.74 0.036 12. LP ( 2) I 3 / 33. RY*( 2) I 4 12.44 3.71 0.194 12. LP ( 2) I 3 / 34. RY*( 3) I 4 5.21 3.57 0.123 12. LP ( 2) I 3 / 35. BD*( 1) N 1 - I 4 8.83 2.05 0.121 12. LP ( 2) I 3 / 36. BD*( 1) I 2 - I 3 9.29 2.29 0.134 12. LP ( 2) I 3 / 38. BD*( 1) I 3 - I 4 9.19 2.22 0.131 13. LP ( 1) I 4 / 15. RY*( 1) N 1 6.44 2.04 0.103 13. LP ( 1) I 4 / 18. RY*( 4) N 1 12.18 2.89 0.168 13. LP ( 1) I 4 / 19. RY*( 5) N 1 6.03 3.08 0.122 13. LP ( 1) I 4 / 20. RY*( 6) N 1 18.08 3.08 0.211 13. LP ( 1) I 4 / 21. RY*( 7) N 1 6.02 3.85 0.137 13. LP ( 1) I 4 / 22. RY*( 8) N 1 7.43 3.35 0.142 13. LP ( 1) I 4 / 23. RY*( 9) N 1 2.48 3.35 0.082 13. LP ( 1) I 4 / 26. RY*( 3) I 2 1.13 3.88 0.059 13. LP ( 1) I 4 / 30. RY*( 3) I 3 1.13 3.88 0.059 13. LP ( 1) I 4 / 33. RY*( 2) I 4 15.94 3.83 0.221 13. LP ( 1) I 4 / 34. RY*( 3) I 4 13.49 3.69 0.200 13. LP ( 1) I 4 / 35. BD*( 1) N 1 - I 4 20.71 2.17 0.190 13. LP ( 1) I 4 / 37. BD*( 1) I 2 - I 4 10.25 2.34 0.144 13. LP ( 1) I 4 / 38. BD*( 1) I 3 - I 4 10.25 2.34 0.144 14. LP ( 2) I 4 / 16. RY*( 2) N 1 9.30 1.34 0.100 14. LP ( 2) I 4 / 17. RY*( 3) N 1 3.10 1.34 0.058 14. LP ( 2) I 4 / 18. RY*( 4) N 1 4.98 2.77 0.106 14. LP ( 2) I 4 / 19. RY*( 5) N 1 2.16 2.95 0.072 14. LP ( 2) I 4 / 20. RY*( 6) N 1 6.48 2.95 0.125 14. LP ( 2) I 4 / 21. RY*( 7) N 1 4.59 3.73 0.118 14. LP ( 2) I 4 / 22. RY*( 8) N 1 6.25 3.23 0.129 14. LP ( 2) I 4 / 23. RY*( 9) N 1 2.08 3.23 0.074 14. LP ( 2) I 4 / 24. RY*( 1) I 2 4.31 1.67 0.077 14. LP ( 2) I 4 / 25. RY*( 2) I 2 2.26 0.74 0.037 14. LP ( 2) I 4 / 26. RY*( 3) I 2 11.90 3.75 0.191 14. LP ( 2) I 4 / 27. RY*( 4) I 2 5.47 3.60 0.127 14. LP ( 2) I 4 / 28. RY*( 1) I 3 4.31 1.67 0.077 14. LP ( 2) I 4 / 29. RY*( 2) I 3 2.26 0.74 0.037 14. LP ( 2) I 4 / 30. RY*( 3) I 3 11.90 3.75 0.191 14. LP ( 2) I 4 / 31. RY*( 4) I 3 5.47 3.60 0.127 14. LP ( 2) I 4 / 34. RY*( 3) I 4 0.58 3.57 0.041 14. LP ( 2) I 4 / 35. BD*( 1) N 1 - I 4 1.03 2.04 0.041 14. LP ( 2) I 4 / 37. BD*( 1) I 2 - I 4 13.17 2.21 0.157 14. LP ( 2) I 4 / 38. BD*( 1) I 3 - I 4 13.17 2.21 0.157 24. RY*( 1) I 2 / 15. RY*( 1) N 1 89.31 0.25 0.440 24. RY*( 1) I 2 / 18. RY*( 4) N 1 51.50 1.10 0.788 24. RY*( 1) I 2 / 19. RY*( 5) N 1 65.00 1.29 0.963 24. RY*( 1) I 2 / 21. RY*( 7) N 1 24.38 2.06 0.774 24. RY*( 1) I 2 / 23. RY*( 9) N 1 64.96 1.56 1.104 24. RY*( 1) I 2 / 26. RY*( 3) I 2 102.10 2.09 1.522 24. RY*( 1) I 2 / 27. RY*( 4) I 2 86.02 1.93 1.406 24. RY*( 1) I 2 / 30. RY*( 3) I 3 1.89 2.09 0.207 24. RY*( 1) I 2 / 33. RY*( 2) I 4 1.95 2.04 0.208 24. RY*( 1) I 2 / 36. BD*( 1) I 2 - I 3 286.95 0.62 0.955 24. RY*( 1) I 2 / 37. BD*( 1) I 2 - I 4 324.30 0.54 0.953 28. RY*( 1) I 3 / 15. RY*( 1) N 1 89.31 0.25 0.440 28. RY*( 1) I 3 / 18. RY*( 4) N 1 51.50 1.10 0.788 28. RY*( 1) I 3 / 19. RY*( 5) N 1 16.33 1.29 0.482 28. RY*( 1) I 3 / 20. RY*( 6) N 1 48.68 1.29 0.833 28. RY*( 1) I 3 / 21. RY*( 7) N 1 24.38 2.06 0.774 28. RY*( 1) I 3 / 22. RY*( 8) N 1 48.72 1.56 0.956 28. RY*( 1) I 3 / 23. RY*( 9) N 1 16.24 1.56 0.552 28. RY*( 1) I 3 / 26. RY*( 3) I 2 1.89 2.09 0.207 28. RY*( 1) I 3 / 30. RY*( 3) I 3 102.10 2.09 1.522 28. RY*( 1) I 3 / 31. RY*( 4) I 3 86.02 1.93 1.406 28. RY*( 1) I 3 / 33. RY*( 2) I 4 1.95 2.04 0.208 28. RY*( 1) I 3 / 36. BD*( 1) I 2 - I 3 286.95 0.62 0.955 28. RY*( 1) I 3 / 38. BD*( 1) I 3 - I 4 324.30 0.54 0.953 36. BD*( 1) I 2 - I 3 / 19. RY*( 5) N 1 357.33 0.66 1.411 36. BD*( 1) I 2 - I 3 / 20. RY*( 6) N 1 119.12 0.66 0.815 36. BD*( 1) I 2 - I 3 / 22. RY*( 8) N 1 103.55 0.94 0.931 36. BD*( 1) I 2 - I 3 / 23. RY*( 9) N 1 310.65 0.94 1.612 36. BD*( 1) I 2 - I 3 / 26. RY*( 3) I 2 166.23 1.46 1.419 36. BD*( 1) I 2 - I 3 / 27. RY*( 4) I 2 192.06 1.31 1.492 36. BD*( 1) I 2 - I 3 / 30. RY*( 3) I 3 166.23 1.46 1.419 36. BD*( 1) I 2 - I 3 / 31. RY*( 4) I 3 192.06 1.31 1.492 37. BD*( 1) I 2 - I 4 / 19. RY*( 5) N 1 308.95 0.74 1.391 37. BD*( 1) I 2 - I 4 / 20. RY*( 6) N 1 97.34 0.74 0.781 37. BD*( 1) I 2 - I 4 / 22. RY*( 8) N 1 87.11 1.02 0.891 37. BD*( 1) I 2 - I 4 / 23. RY*( 9) N 1 276.74 1.02 1.589 37. BD*( 1) I 2 - I 4 / 26. RY*( 3) I 2 158.32 1.54 1.426 37. BD*( 1) I 2 - I 4 / 27. RY*( 4) I 2 179.05 1.39 1.488 37. BD*( 1) I 2 - I 4 / 33. RY*( 2) I 4 144.73 1.49 1.342 37. BD*( 1) I 2 - I 4 / 34. RY*( 3) I 4 168.09 1.36 1.424 37. BD*( 1) I 2 - I 4 / 36. BD*( 1) I 2 - I 3 2472.17 0.08 0.924 38. BD*( 1) I 3 - I 4 / 20. RY*( 6) N 1 406.26 0.74 1.596 38. BD*( 1) I 3 - I 4 / 22. RY*( 8) N 1 363.80 1.02 1.822 38. BD*( 1) I 3 - I 4 / 30. RY*( 3) I 3 158.32 1.54 1.426 38. BD*( 1) I 3 - I 4 / 31. RY*( 4) I 3 179.05 1.39 1.488 38. BD*( 1) I 3 - I 4 / 33. RY*( 2) I 4 144.73 1.49 1.342 38. BD*( 1) I 3 - I 4 / 34. RY*( 3) I 4 168.09 1.36 1.424 38. BD*( 1) I 3 - I 4 / 36. BD*( 1) I 2 - I 3 2472.17 0.08 0.924 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (I3N) 1. BD ( 1) N 1 - I 4 1.78524 -0.68390 24(v),28(v),15(g),18(g) 26(v),30(v),21(g),27(v) 31(v),37(g),38(g),22(g) 20(g),23(g),19(g),34(g) 33(g) 2. BD ( 1) I 2 - I 3 1.87499 -0.68205 37(g),38(g),22(r),34(v) 33(v),35(v),20(r),23(r) 26(g),30(g),27(g),31(g) 19(r),15(r),25(g),29(g) 16(r),24(g),28(g) 3. BD ( 1) I 2 - I 4 1.87339 -0.68259 36(g),38(g),28(v),31(v) 30(v),22(v),20(v),23(v) 19(v),27(g),26(g),15(v) 33(g),34(g),35(g),32(g) 25(g),16(v),24(g),37(g) 18(v) 4. BD ( 1) I 3 - I 4 1.87339 -0.68259 36(g),37(g),24(v),23(v) 27(v),19(v),26(v),31(g) 30(g),15(v),33(g),34(g) 35(g),32(g),29(g),17(v) 28(g),38(g),18(v),22(v) 5. CR ( 1) N 1 1.99898 -14.45546 33(v),26(r),30(r),24(r) 28(r),15(g),34(v),27(r) 31(r),18(g) 6. LP ( 1) N 1 1.98619 -1.08181 26(r),30(r),33(v),21(g) 18(g),15(g),24(r),28(r) 35(g),27(r),31(r),34(v) 7. LP ( 2) N 1 1.86111 -0.69370 36(r),37(v),24(r),23(g) 19(g),27(r),26(r),35(g) 28(r),31(r),34(v),30(r) 33(v),32(v),29(r) 8. LP ( 3) N 1 1.86109 -0.69366 38(v),22(g),20(g),28(r) 35(g),31(r),34(v),36(r) 37(v),30(r),33(v),25(r) 9. LP ( 1) I 2 1.98041 -0.53642 19(r),24(g),18(r),26(g) 27(g),37(g),36(g),23(r) 15(r),21(r),33(v),30(v) 35(v) 10. LP ( 2) I 2 1.94451 -0.40124 17(r),33(v),30(v),36(g) 37(g),35(v),18(r),21(r) 19(r),23(r),31(v),34(v) 28(v),29(v),32(v),15(r) 24(g),26(g) 11. LP ( 1) I 3 1.98041 -0.53642 20(r),28(g),18(r),30(g) 31(g),38(g),36(g),15(r) 19(r),22(r),21(r),23(r) 33(v),26(v),35(v) 12. LP ( 2) I 3 1.94451 -0.40124 33(v),26(v),16(r),36(g) 38(g),35(v),18(r),21(r) 27(v),34(v),20(r),24(v) 22(r),17(r),25(v),32(v) 19(r),23(r),15(r),28(g) 30(g) 13. LP ( 1) I 4 1.97683 -0.52285 35(g),20(v),33(g),34(g) 18(v),37(g),38(g),22(v) 15(v),21(v),19(v),23(v) 26(v),30(v) 14. LP ( 2) I 4 1.94350 -0.39871 37(g),38(g),26(v),30(v) 16(v),20(v),22(v),27(v) 31(v),18(v),21(v),24(v) 28(v),17(v),25(v),29(v) 19(v),23(v),35(g),34(g) 15. RY*( 1) N 1 0.04966 1.51822 16. RY*( 2) N 1 0.03488 0.93941 17. RY*( 3) N 1 0.03488 0.93935 18. RY*( 4) N 1 0.01274 2.36846 19. RY*( 5) N 1 0.01124 2.55620 20. RY*( 6) N 1 0.01125 2.55613 21. RY*( 7) N 1 0.00122 3.33064 22. RY*( 8) N 1 0.00001 2.82991 23. RY*( 9) N 1 0.00001 2.82991 24. RY*( 1) I 2 0.13256 1.27006 28(v),37(g),36(g),26(g) 27(g),15(r),23(r),19(r) 18(r),21(r),17(r),33(v) 30(v) 25. RY*( 2) I 2 0.02768 0.33969 26. RY*( 3) I 2 0.01393 3.35565 27. RY*( 4) I 2 0.00158 3.20376 28. RY*( 1) I 3 0.13256 1.27006 24(v),38(g),36(g),30(g) 31(g),15(r),22(r),18(r) 20(r),21(r),23(r),19(r) 16(r),33(v),26(v),17(r) 29. RY*( 2) I 3 0.02768 0.33969 30. RY*( 3) I 3 0.01393 3.35565 31. RY*( 4) I 3 0.00158 3.20376 32. RY*( 1) I 4 0.02768 0.33969 33. RY*( 2) I 4 0.01397 3.30801 34. RY*( 3) I 4 0.00159 3.16976 35. BD*( 1) N 1 - I 4 0.03130 1.64444 36. BD*( 1) I 2 - I 3 0.17877 1.89153 37(g),38(g),19(r),23(r) 27(g),31(g),24(g),28(g) 26(g),30(g),20(r),22(r) 25(g),29(g) 37. BD*( 1) I 2 - I 4 0.17738 1.81442 38(g),36(g),35(g),19(v) 23(v),24(g),27(g),34(g) 26(g),33(g),20(v),22(v) 32(g),25(g) 38. BD*( 1) I 3 - I 4 0.17738 1.81442 37(g),36(g),35(g),20(v) 22(v),28(g),31(g),34(g) 30(g),33(g),32(g),29(g) ------------------------------- Total Lewis 164.88453 ( 99.3280%) Valence non-Lewis 0.56484 ( 0.3403%) Rydberg non-Lewis 0.55063 ( 0.3317%) ------------------------------- 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 5.210802852 2 53 0.000002252 8.024186131 -1.736934284 3 53 -6.949150160 -4.012091115 -1.736934284 4 53 6.949147908 -4.012095015 -1.736934284 ------------------------------------------------------------------- Cartesian Forces: Max 8.024186131 RMS 4.371936810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 8.065482845 RMS 5.422027693 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 17.34000 R2 0.00000 17.34000 R3 0.00000 0.00000 17.34000 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 0.11112 ITU= 0 Eigenvalues --- 0.16452 0.25000 0.25000 17.34000 17.34000 Eigenvalues --- 17.34000 RFO step: Lambda=-8.69249433D+00 EMin= 1.64516403D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.491 Iteration 1 RMS(Cart)= 0.12758060 RMS(Int)= 0.00677716 Iteration 2 RMS(Cart)= 0.00361865 RMS(Int)= 0.00515061 Iteration 3 RMS(Cart)= 0.00005272 RMS(Int)= 0.00515032 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00515032 ClnCor: largest displacement from symmetrization is 4.43D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92370 8.06548 0.00000 0.15217 0.13924 2.06293 R2 1.92370 8.06548 0.00000 0.15217 0.13924 2.06293 R3 1.92370 8.06548 0.00000 0.15217 0.13924 2.06293 A1 1.84559 0.41937 0.00000 0.02377 0.06421 1.90980 A2 1.84559 1.80900 0.00000 0.09963 0.06421 1.90980 A3 1.84559 1.80900 0.00000 0.09963 0.06421 1.90980 D1 -1.95239 -1.97784 0.00000 -0.10968 -0.13998 -2.09237 Item Value Threshold Converged? Maximum Force 8.065483 0.000450 NO RMS Force 5.422028 0.000300 NO Maximum Displacement 0.173361 0.001800 NO RMS Displacement 0.115298 0.001200 NO Predicted change in Energy=-3.398225D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.093283 2 53 0 0.000000 1.028921 -0.271455 3 53 0 -0.891073 -0.514461 -0.271455 4 53 0 0.891072 -0.514461 -0.271455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 1.091657 0.000000 3 I 1.091657 1.782145 0.000000 4 I 1.091657 1.782145 1.782145 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 0.349358 2 53 0 0.000000 1.028922 -0.015381 3 53 0 -0.891072 -0.514461 -0.015381 4 53 0 0.891072 -0.514461 -0.015381 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4856681 2.4856681 1.2539154 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 114.9069232794 Hartrees. Warning! I atom 2 may be hypervalent but has no d functions. Warning! I atom 3 may be hypervalent but has no d functions. Warning! I atom 4 may be hypervalent but has no d functions. 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= 4.77D-03 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: "chk.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) (A1) (E) (E) (E) (E) (A1) (E) (E) (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. 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=1161068. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -81.9324536188 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0576 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 3.185899518 2 53 0.000001525 5.434064465 -1.061966506 3 53 -4.706038635 -2.717030912 -1.061966506 4 53 4.706037110 -2.717033553 -1.061966506 ------------------------------------------------------------------- Cartesian Forces: Max 5.434064465 RMS 2.917196773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 5.476600724 RMS 3.649686582 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.22D+00 DEPred=-3.40D+00 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0061D-01 Trust test= 9.47D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 16.68464 R2 -0.65536 16.68464 R3 -0.65536 -0.65536 16.68464 A1 0.52991 0.52991 0.52991 0.31310 A2 1.73704 1.73704 1.73704 0.19772 0.86836 A3 1.73704 1.73704 1.73704 0.19772 0.61836 D1 -1.36582 -1.36582 -1.36582 -0.15620 -0.48860 A3 D1 A3 0.86836 D1 -0.48860 0.49718 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.532 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.17285372 RMS(Int)= 0.05854948 Iteration 2 RMS(Cart)= 0.05460744 RMS(Int)= 0.02144105 Iteration 3 RMS(Cart)= 0.00077157 RMS(Int)= 0.02143044 Iteration 4 RMS(Cart)= 0.00001360 RMS(Int)= 0.02143044 Iteration 5 RMS(Cart)= 0.00000062 RMS(Int)= 0.02143044 ClnCor: largest displacement from symmetrization is 5.57D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06293 5.47660 0.27847 0.00000 0.27687 2.33981 R2 2.06293 5.47660 0.27847 0.00000 0.27687 2.33981 R3 2.06293 5.47660 0.27847 0.00000 0.27687 2.33981 A1 1.90980 0.13066 0.12843 0.00000 0.09832 2.00813 A2 1.90980 0.90687 0.12843 0.00000 0.09832 2.00813 A3 1.90980 0.90687 0.12843 0.00000 0.09832 2.00813 D1 -2.09237 -1.26496 -0.27995 0.00000 -0.30362 -2.39598 Item Value Threshold Converged? Maximum Force 5.476601 0.000450 NO RMS Force 3.649687 0.000300 NO Maximum Displacement 0.334997 0.001800 NO RMS Displacement 0.225545 0.001200 NO Predicted change in Energy=-2.608488D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.029183 2 53 0 0.000000 1.206194 -0.250394 3 53 0 -1.044595 -0.603097 -0.250394 4 53 0 1.044595 -0.603098 -0.250394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 1.238171 0.000000 3 I 1.238171 2.089190 0.000000 4 I 1.238171 2.089190 2.089190 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 0.267787 2 53 0 0.000000 1.206195 -0.011789 3 53 0 -1.044595 -0.603097 -0.011789 4 53 0 1.044595 -0.603097 -0.011789 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8179244 1.8179244 0.9124271 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 100.0598128555 Hartrees. Warning! I atom 2 may be hypervalent but has no d functions. Warning! I atom 3 may be hypervalent but has no d functions. Warning! I atom 4 may be hypervalent but has no d functions. 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= 8.62D-03 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: "chk.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) (A1) (E) (E) (E) (E) (A1) (E) (E) (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. 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=1161068. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -85.4790994392 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.1701 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 1.220639753 2 53 0.000000745 2.654594046 -0.406879918 3 53 -2.298946253 -1.327296378 -0.406879918 4 53 2.298945508 -1.327297668 -0.406879918 ------------------------------------------------------------------- Cartesian Forces: Max 2.654594046 RMS 1.388261018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 2.677909527 RMS 1.762063568 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R2 R3 A1 A2 R1 14.43997 R2 -2.90003 14.43997 R3 -2.90003 -2.90003 14.43997 A1 0.10549 0.10549 0.10549 0.25792 A2 0.71933 0.71933 0.71933 0.03907 0.45246 A3 0.71933 0.71933 0.71933 0.03907 0.20246 D1 -0.83890 -0.83890 -0.83890 -0.04356 -0.23216 A3 D1 A3 0.45246 D1 -0.23216 0.38024 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.020 exceeds DXMaxT= 0.505 scaled by 0.990 Quartic linear search produced a step of 1.97934. Iteration 1 RMS(Cart)= 0.17251162 RMS(Int)= 0.26902827 Iteration 2 RMS(Cart)= 0.15500382 RMS(Int)= 0.12067209 Iteration 3 RMS(Cart)= 0.09476122 RMS(Int)= 0.07276757 Iteration 4 RMS(Cart)= 0.00196852 RMS(Int)= 0.07273653 Iteration 5 RMS(Cart)= 0.00014120 RMS(Int)= 0.07273630 Iteration 6 RMS(Cart)= 0.00001389 RMS(Int)= 0.07273630 Iteration 7 RMS(Cart)= 0.00000136 RMS(Int)= 0.07273630 Iteration 8 RMS(Cart)= 0.00000013 RMS(Int)= 0.07273630 ClnCor: largest displacement from symmetrization is 3.13D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33981 2.67791 0.54803 0.00000 0.54785 2.88766 R2 2.33981 2.67791 0.54803 0.00000 0.54785 2.88766 R3 2.33981 2.67791 0.54803 0.00000 0.54785 2.88766 A1 2.00813 -0.00323 0.19461 0.00000 0.08370 2.09183 A2 2.00813 0.17066 0.19461 0.00000 0.08370 2.09183 A3 2.00813 0.17066 0.19461 0.00000 0.08370 2.09183 D1 -2.39598 -0.40277 -0.60096 0.00000 -0.61249 -3.00847 Item Value Threshold Converged? Maximum Force 2.677910 0.000450 NO RMS Force 1.762064 0.000300 NO Maximum Displacement 0.606141 0.001800 NO RMS Displacement 0.419653 0.001200 NO Predicted change in Energy=-3.738537D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.136799 2 53 0 0.000000 1.526950 -0.195608 3 53 0 -1.322378 -0.763475 -0.195608 4 53 0 1.322378 -0.763476 -0.195608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 1.528083 0.000000 3 I 1.528083 2.644756 0.000000 4 I 1.528083 2.644756 2.644756 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 0.056329 2 53 0 0.000000 1.526951 -0.002480 3 53 0 -1.322378 -0.763475 -0.002480 4 53 0 1.322378 -0.763475 -0.002480 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1385894 1.1385894 0.5693546 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 80.3188616026 Hartrees. Warning! I atom 2 may be hypervalent but has no d functions. Warning! I atom 3 may be hypervalent but has no d functions. Warning! I atom 4 may be hypervalent but has no d functions. 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= 2.76D-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: "chk.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) (A1) (E) (E) (E) (E) (A1) (E) (E) (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. 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=1161068. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -88.0640230367 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.3048 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.059217687 2 53 0.000000207 0.736505383 -0.019739229 3 53 -0.637832475 -0.368252513 -0.019739229 4 53 0.637832268 -0.368252871 -0.019739229 ------------------------------------------------------------------- Cartesian Forces: Max 0.736505383 RMS 0.368781347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.736719427 RMS 0.482365570 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 The second derivative matrix: R1 R2 R3 A1 A2 R1 12.66962 R2 -4.67038 12.66962 R3 -4.67038 -4.67038 12.66962 A1 -0.01764 -0.01764 -0.01764 0.25277 A2 0.07857 0.07857 0.07857 0.00769 0.27151 A3 0.07857 0.07857 0.07857 0.00769 0.02151 D1 -0.17272 -0.17272 -0.17272 -0.00586 -0.02442 A3 D1 A3 0.27151 D1 -0.02442 0.15142 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.924 exceeds DXMaxT= 0.505 scaled by 0.525 Quartic linear search produced a step of 1.04907. Iteration 1 RMS(Cart)= 0.14551886 RMS(Int)= 0.30077501 Iteration 2 RMS(Cart)= 0.14092530 RMS(Int)= 0.16038281 Iteration 3 RMS(Cart)= 0.11664374 RMS(Int)= 0.08130391 Iteration 4 RMS(Cart)= 0.02038898 RMS(Int)= 0.07853380 Iteration 5 RMS(Cart)= 0.00272972 RMS(Int)= 0.07849844 Iteration 6 RMS(Cart)= 0.00035451 RMS(Int)= 0.07849786 Iteration 7 RMS(Cart)= 0.00004537 RMS(Int)= 0.07849785 Iteration 8 RMS(Cart)= 0.00000582 RMS(Int)= 0.07849785 Iteration 9 RMS(Cart)= 0.00000075 RMS(Int)= 0.07849785 ClnCor: largest displacement from symmetrization is 9.96D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88766 0.73672 0.57474 0.00000 0.57146 3.45912 R2 2.88766 0.73672 0.57474 0.00000 0.57146 3.45912 R3 2.88766 0.73672 0.57474 0.00000 0.57146 3.45912 A1 2.09183 -0.00027 0.08781 0.00000 -0.02870 2.06313 A2 2.09183 0.00139 0.08781 0.00000 -0.02870 2.06313 A3 2.09183 0.00139 0.08781 0.00000 -0.02870 2.06313 D1 -3.00847 -0.02157 -0.64255 0.00000 -0.59236 2.68235 Item Value Threshold Converged? Maximum Force 0.736719 0.000450 NO RMS Force 0.482366 0.000300 NO Maximum Displacement 0.541959 0.001800 NO RMS Displacement 0.402080 0.001200 NO Predicted change in Energy=-5.494615D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.366088 2 53 0 0.000001 1.813743 -0.119059 3 53 0 -1.570748 -0.906872 -0.119059 4 53 0 1.570748 -0.906872 -0.119059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 1.830488 0.000000 3 I 1.830488 3.141496 0.000000 4 I 1.830488 3.141496 3.141496 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 -0.236612 2 53 0 0.000000 1.813743 0.010417 3 53 0 -1.570748 -0.906872 0.010417 4 53 0 1.570748 -0.906872 0.010417 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8060093 0.8060093 0.4035351 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 67.2581219867 Hartrees. Warning! I atom 2 may be hypervalent but has no d functions. Warning! I atom 3 may be hypervalent but has no d functions. Warning! I atom 4 may be hypervalent but has no d functions. 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= 6.41D-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: "chk.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 (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.05D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. 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=1161068. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -88.7067327588 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.3689 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.037151398 2 53 0.000000041 0.146397829 0.012383799 3 53 -0.126784259 -0.073198879 0.012383799 4 53 0.126784218 -0.073198950 0.012383799 ------------------------------------------------------------------- Cartesian Forces: Max 0.146397829 RMS 0.074239070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.146729818 RMS 0.096474194 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 The second derivative matrix: R1 R2 R3 A1 A2 R1 11.90857 R2 -5.43143 11.90857 R3 -5.43143 -5.43143 11.90857 A1 0.00149 0.00149 0.00149 0.25244 A2 -0.00067 -0.00067 -0.00067 0.00902 0.26612 A3 -0.00067 -0.00067 -0.00067 0.00902 0.01612 D1 0.01282 0.01282 0.01282 -0.00950 -0.00947 A3 D1 A3 0.26612 D1 -0.00947 0.11285 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.807 exceeds DXMaxT= 0.505 scaled by 0.558 Quartic linear search produced a step of 1.01637. Iteration 1 RMS(Cart)= 0.13462905 RMS(Int)= 0.29281209 Iteration 2 RMS(Cart)= 0.12853606 RMS(Int)= 0.15158905 Iteration 3 RMS(Cart)= 0.10693973 RMS(Int)= 0.07096314 Iteration 4 RMS(Cart)= 0.02422513 RMS(Int)= 0.06843873 Iteration 5 RMS(Cart)= 0.00331180 RMS(Int)= 0.06841616 Iteration 6 RMS(Cart)= 0.00050940 RMS(Int)= 0.06841562 Iteration 7 RMS(Cart)= 0.00007943 RMS(Int)= 0.06841561 Iteration 8 RMS(Cart)= 0.00001240 RMS(Int)= 0.06841561 Iteration 9 RMS(Cart)= 0.00000194 RMS(Int)= 0.06841561 Iteration 10 RMS(Cart)= 0.00000030 RMS(Int)= 0.06841561 ClnCor: largest displacement from symmetrization is 5.07D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45912 0.14673 0.58082 0.00000 0.56523 4.02435 R2 3.45912 0.14673 0.58082 0.00000 0.56523 4.02435 R3 3.45912 0.14673 0.58082 0.00000 0.56523 4.02435 A1 2.06313 -0.00068 -0.02917 0.00000 -0.11831 1.94482 A2 2.06313 0.00528 -0.02917 0.00000 -0.11831 1.94482 A3 2.06313 0.00528 -0.02917 0.00000 -0.11831 1.94482 D1 2.68235 0.02249 -0.60206 0.00000 -0.49809 2.18426 Item Value Threshold Converged? Maximum Force 0.146730 0.000450 NO RMS Force 0.096474 0.000300 NO Maximum Displacement 0.552182 0.001800 NO RMS Displacement 0.362281 0.001200 NO Predicted change in Energy=-2.721308D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.658290 2 53 0 0.000001 2.031775 -0.020273 3 53 0 -1.759569 -1.015887 -0.020273 4 53 0 1.759569 -1.015888 -0.020273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.129595 0.000000 3 I 2.129595 3.519138 0.000000 4 I 2.129595 3.519138 3.519138 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 -0.611113 2 53 0 0.000000 2.031775 0.026904 3 53 0 -1.759569 -1.015888 0.026904 4 53 0 1.759569 -1.015888 0.026904 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6386805 0.6386805 0.3215746 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 58.6321999453 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= 8.23D-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: "chk.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 (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.05D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. 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=1161068. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -88.8067652328 A.U. after 15 cycles NFock= 15 Conv=0.96D-08 -V/T= 2.3908 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.008579877 2 53 0.000000003 0.012254106 0.002859959 3 53 -0.010612368 -0.006127050 0.002859959 4 53 0.010612365 -0.006127056 0.002859959 ------------------------------------------------------------------- Cartesian Forces: Max 0.012254106 RMS 0.006761667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012548060 RMS 0.008351482 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 The second derivative matrix: R1 R2 R3 A1 A2 R1 11.65542 R2 -5.68458 11.65542 R3 -5.68458 -5.68458 11.65542 A1 0.01518 0.01518 0.01518 0.25184 A2 0.01920 0.01920 0.01920 0.00825 0.26523 A3 0.01920 0.01920 0.01920 0.00825 0.01523 D1 0.04274 0.04274 0.04274 -0.01034 -0.01010 A3 D1 A3 0.26523 D1 -0.01010 0.11364 ITU= 0 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.062 exceeds DXMaxT= 0.505 scaled by 0.950 Quartic linear search produced a step of 1.00760. Iteration 1 RMS(Cart)= 0.14251199 RMS(Int)= 0.26224646 Iteration 2 RMS(Cart)= 0.11913363 RMS(Int)= 0.12116487 Iteration 3 RMS(Cart)= 0.08941656 RMS(Int)= 0.05695618 Iteration 4 RMS(Cart)= 0.00471692 RMS(Int)= 0.05692510 Iteration 5 RMS(Cart)= 0.00037577 RMS(Int)= 0.05692489 Iteration 6 RMS(Cart)= 0.00004735 RMS(Int)= 0.05692489 Iteration 7 RMS(Cart)= 0.00000596 RMS(Int)= 0.05692489 Iteration 8 RMS(Cart)= 0.00000075 RMS(Int)= 0.05692489 ClnCor: largest displacement from symmetrization is 1.06D-01 for atom 4. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02435 0.01255 0.56953 0.00000 0.56953 4.59388 R2 4.02435 0.01255 0.56953 0.00000 0.56953 4.59388 R3 4.02435 0.01255 0.56953 0.00000 0.56953 4.59388 A1 1.94482 0.00017 -0.11921 0.00000 -0.22505 1.71977 A2 1.94482 0.00184 -0.11921 0.00000 -0.14753 1.79729 A3 1.94482 0.00184 -0.11921 0.00000 -0.14753 1.79729 D1 2.18426 0.00301 -0.50187 0.00000 -0.40250 1.78177 Item Value Threshold Converged? Maximum Force 0.012548 0.000450 NO RMS Force 0.008351 0.000300 NO Maximum Displacement 0.637620 0.001800 NO RMS Displacement 0.334568 0.001200 NO Predicted change in Energy=-9.482397D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.026170 -0.015110 -0.995704 2 53 0 -0.048560 2.155127 0.097059 3 53 0 -1.890676 -1.035509 0.097059 4 53 0 1.913066 -1.104510 0.082478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.430976 0.000000 3 I 2.430976 3.684229 0.000000 4 I 2.430976 3.804396 3.804396 0.000000 Stoichiometry I3N Framework group CS[SG(IN),X(I2)] Deg. of freedom 4 Full point group CS NOp 2 Omega: Change in point group or standard orientation. Old FWG=C03V [C3(N1),3SGV(I1)] New FWG=CS [SG(I1N1),X(I2)] 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 -0.728746 -0.745814 0.000000 2 53 0 -0.728746 0.840457 -1.842115 3 53 0 -0.728746 0.840457 1.842115 4 53 0 1.553742 -1.582411 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5761121 0.5300911 0.2809774 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 52.6685554799 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 8.84D-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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.699630 0.554621 -0.438630 0.102554 Ang= 91.21 deg. Initial guess orbital symmetries: Occupied (A') (A') (?A) (?A) (A') (?A) (?A) (A') (?A) (?A) (?A) (?A) (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.05D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. 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=1161004. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Defaulting to unpruned grid for atomic number 53. 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) = -88.7768535482 A.U. after 16 cycles NFock= 16 Conv=0.16D-08 -V/T= 2.4003 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.003292206 0.001900757 0.057814988 2 53 0.003927213 -0.023827833 -0.019758392 3 53 0.022599120 0.008512837 -0.019758392 4 53 -0.023234128 0.013414239 -0.018298204 ------------------------------------------------------------------- Cartesian Forces: Max 0.057814988 RMS 0.023019522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032253194 RMS 0.023034903 Search for a local minimum. Step number 7 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 7 6 The second derivative matrix: R1 R2 R3 A1 A2 R1 11.59479 R2 -5.74521 11.59479 R3 -5.74422 -5.74422 11.59683 A1 0.02627 0.02627 0.02598 0.25002 A2 0.01820 0.01820 0.01797 0.00887 0.26615 A3 0.01820 0.01820 0.01797 0.00887 0.01615 D1 0.01476 0.01476 0.01436 -0.00369 -0.00726 A3 D1 A3 0.26615 D1 -0.00726 0.11244 ITU= 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.83476. Iteration 1 RMS(Cart)= 0.17577486 RMS(Int)= 0.20029652 Iteration 2 RMS(Cart)= 0.11402750 RMS(Int)= 0.06788840 Iteration 3 RMS(Cart)= 0.06575944 RMS(Int)= 0.00304229 Iteration 4 RMS(Cart)= 0.00005233 RMS(Int)= 0.00304206 Iteration 5 RMS(Cart)= 0.00000018 RMS(Int)= 0.00304206 ClnCor: largest displacement from symmetrization is 4.73D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.59388 -0.03023 -0.47542 0.00000 -0.47542 4.11846 R2 4.59388 -0.03023 -0.47542 0.00000 -0.47542 4.11846 R3 4.59388 -0.03225 -0.47542 0.00000 -0.47542 4.11846 A1 1.71977 0.01285 0.18786 0.00000 0.19331 1.91308 A2 1.79729 0.01161 0.12315 0.00000 0.12599 1.92328 A3 1.79729 0.01161 0.12315 0.00000 0.12599 1.92328 D1 1.78177 0.02030 0.33599 0.00000 0.33163 2.11339 Item Value Threshold Converged? Maximum Force 0.032253 0.000450 NO RMS Force 0.023035 0.000300 NO Maximum Displacement 0.539506 0.001800 NO RMS Displacement 0.278651 0.001200 NO Predicted change in Energy=-4.033638D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.002334 -0.001348 -0.710210 2 53 0 -0.005031 2.059432 -0.001057 3 53 0 -1.786037 -1.025359 -0.001057 4 53 0 1.788733 -1.032727 -0.006785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.179396 0.000000 3 I 2.179396 3.562011 0.000000 4 I 2.179396 3.574782 3.574782 0.000000 Stoichiometry I3N Framework group CS[SG(IN),X(I2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.557190 -0.385290 0.000000 2 53 0 -0.557190 0.870810 -1.781006 3 53 0 -0.557190 0.870810 1.781006 4 53 0 1.187971 -1.690732 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6225360 0.6166782 0.3123839 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 57.4794410864 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 8.38D-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. Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.689356 0.518280 -0.481026 0.157441 Ang= 92.84 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996881 0.000000 0.000000 0.078915 Ang= 9.05 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') Virtual (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=1161004. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Defaulting to unpruned grid for atomic number 53. 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) = -88.8084693805 A.U. after 15 cycles NFock= 15 Conv=0.71D-09 -V/T= 2.3929 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000301303 0.000173958 0.002443857 2 53 0.000403194 0.002786720 -0.000816605 3 53 -0.002211774 -0.001742536 -0.000816605 4 53 0.002109883 -0.001218142 -0.000810648 ------------------------------------------------------------------- Cartesian Forces: Max 0.002786720 RMS 0.001577882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005376359 RMS 0.002961811 Search for a local minimum. Step number 8 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 6 8 The second derivative matrix: R1 R2 R3 A1 A2 R1 11.60556 R2 -5.73444 11.60556 R3 -5.73349 -5.73349 11.60749 A1 0.02418 0.02418 0.02385 0.25035 A2 0.01753 0.01753 0.01732 0.00903 0.26618 A3 0.01753 0.01753 0.01732 0.00903 0.01618 D1 0.01752 0.01752 0.01737 -0.00368 -0.00763 A3 D1 A3 0.26618 D1 -0.00763 0.10933 ITU= 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08613 0.19971 0.25000 0.26070 17.34000 Eigenvalues --- 17.34002 RFO step: Lambda=-3.04592735D-04 EMin= 8.61318341D-02 Quartic linear search produced a step of 0.02761. Iteration 1 RMS(Cart)= 0.02202853 RMS(Int)= 0.00028425 Iteration 2 RMS(Cart)= 0.00019751 RMS(Int)= 0.00019096 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00019096 ClnCor: largest displacement from symmetrization is 5.11D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11846 0.00236 0.00260 0.00415 0.00675 4.12521 R2 4.11846 0.00236 0.00260 0.00415 0.00675 4.12521 R3 4.11846 0.00206 0.00260 0.00413 0.00673 4.12519 A1 1.91308 0.00145 -0.00088 0.01305 0.01183 1.92491 A2 1.92328 0.00274 -0.00059 0.01360 0.01282 1.93610 A3 1.92328 0.00274 -0.00059 0.01360 0.01282 1.93610 D1 2.11339 0.00538 -0.00196 0.03401 0.03232 2.14571 Item Value Threshold Converged? Maximum Force 0.005376 0.000450 NO RMS Force 0.002962 0.000300 NO Maximum Displacement 0.036283 0.001800 NO RMS Displacement 0.022022 0.001200 NO Predicted change in Energy=-1.551419D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.002627 -0.001517 -0.691010 2 53 0 -0.005502 2.071634 -0.007396 3 53 0 -1.796840 -1.031052 -0.007396 4 53 0 1.799714 -1.039066 -0.013308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.182968 0.000000 3 I 2.182968 3.582674 0.000000 4 I 2.182959 3.596567 3.596567 0.000000 Stoichiometry I3N Framework group CS[SG(IN),X(I2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.544034 -0.360997 0.000000 2 53 0 -0.544034 0.886585 -1.791337 3 53 0 -0.544034 0.886585 1.791337 4 53 0 1.159922 -1.725491 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6157948 0.6095274 0.3086707 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 57.2912320230 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 8.44D-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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.000000 0.000000 0.010017 Ang= 1.15 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.05D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. 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=1161004. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -88.8086613259 A.U. after 15 cycles NFock= 15 Conv=0.74D-09 -V/T= 2.3932 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000297877 0.000171979 0.000473983 2 53 0.000433913 0.000701366 -0.000150450 3 53 -0.000390445 -0.000726463 -0.000150450 4 53 0.000254408 -0.000146883 -0.000173084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000726463 RMS 0.000394217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001264441 RMS 0.000731324 Search for a local minimum. Step number 9 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 6 8 9 DE= -1.92D-04 DEPred=-1.55D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 4.06D-02 DXNew= 8.4853D-01 1.2184D-01 Trust test= 1.24D+00 RLast= 4.06D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 11.59983 R2 -5.74017 11.59983 R3 -5.73566 -5.73566 11.60869 A1 -0.00795 -0.00795 -0.00537 0.21411 A2 0.00798 0.00798 0.01205 -0.03056 0.25184 A3 0.00798 0.00798 0.01205 -0.03056 0.00184 D1 0.02179 0.02179 0.02619 -0.04035 -0.00604 A3 D1 A3 0.25184 D1 -0.00604 0.13224 ITU= 1 0 0 0 0 0 0 1 Use linear search instead of GDIIS. Eigenvalues --- 0.08407 0.15055 0.25000 0.28869 17.33990 Eigenvalues --- 17.34000 RFO step: Lambda=-9.43098654D-06 EMin= 8.40701611D-02 Quartic linear search produced a step of 0.19672. Iteration 1 RMS(Cart)= 0.00627606 RMS(Int)= 0.00003945 Iteration 2 RMS(Cart)= 0.00001301 RMS(Int)= 0.00003651 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003651 ClnCor: largest displacement from symmetrization is 3.13D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12521 0.00061 0.00133 0.00094 0.00227 4.12748 R2 4.12521 0.00061 0.00133 0.00094 0.00227 4.12748 R3 4.12519 0.00025 0.00132 0.00092 0.00224 4.12744 A1 1.92491 0.00114 0.00233 0.00453 0.00680 1.93171 A2 1.93610 -0.00014 0.00252 -0.00261 -0.00013 1.93597 A3 1.93610 -0.00014 0.00252 -0.00261 -0.00013 1.93597 D1 2.14571 0.00126 0.00636 0.00213 0.00854 2.15425 Item Value Threshold Converged? Maximum Force 0.001264 0.000450 NO RMS Force 0.000731 0.000300 NO Maximum Displacement 0.009560 0.001800 NO RMS Displacement 0.006273 0.001200 NO Predicted change in Energy=-1.242250D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000600 -0.000347 -0.687714 2 53 0 -0.001954 2.075608 -0.008749 3 53 0 -1.798507 -1.036111 -0.008749 4 53 0 1.799862 -1.039152 -0.013898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.184168 0.000000 3 I 2.184168 3.593105 0.000000 4 I 2.184145 3.598374 3.598374 0.000000 Stoichiometry I3N Framework group CS[SG(IN),X(I2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.542727 -0.355312 0.000000 2 53 0 -0.542727 0.886859 -1.796552 3 53 0 -0.542727 0.886859 1.796552 4 53 0 1.157136 -1.726790 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6123117 0.6099424 0.3078686 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 57.2434883606 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 8.46D-02 NBF= 24 14 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 24 14 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000709 Ang= 0.08 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=1161004. 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. SCF Done: E(RB3LYP) = -88.8086757214 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.3932 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000042530 0.000024555 0.000190588 2 53 0.000123846 0.000126750 -0.000024273 3 53 -0.000047846 -0.000170629 -0.000024273 4 53 -0.000033469 0.000019323 -0.000142042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190588 RMS 0.000101813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000324483 RMS 0.000182658 Search for a local minimum. Step number 10 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 6 8 9 10 DE= -1.44D-05 DEPred=-1.24D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-02 DXNew= 8.4853D-01 3.4780D-02 Trust test= 1.16D+00 RLast= 1.16D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 11.59751 R2 -5.74249 11.59751 R3 -5.73343 -5.73343 11.61158 A1 -0.00795 -0.00795 0.00470 0.19067 A2 0.01372 0.01372 0.01626 -0.02609 0.25160 A3 0.01372 0.01372 0.01626 -0.02609 0.00160 D1 0.01626 0.01626 0.02920 -0.05225 0.00270 A3 D1 A3 0.25160 D1 0.00270 0.13546 ITU= 1 1 0 0 0 0 0 0 Eigenvalues --- 0.07998 0.14066 0.25000 0.28658 17.33732 Eigenvalues --- 17.34000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-6.36886198D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31420 -0.31420 Iteration 1 RMS(Cart)= 0.00221409 RMS(Int)= 0.00000257 Iteration 2 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 ClnCor: largest displacement from symmetrization is 7.98D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12748 0.00010 0.00071 -0.00081 -0.00010 4.12738 R2 4.12748 0.00010 0.00071 -0.00081 -0.00010 4.12738 R3 4.12744 -0.00006 0.00070 -0.00082 -0.00011 4.12732 A1 1.93171 0.00031 0.00214 0.00047 0.00261 1.93431 A2 1.93597 -0.00005 -0.00004 0.00009 0.00005 1.93602 A3 1.93597 -0.00005 -0.00004 0.00009 0.00005 1.93602 D1 2.15425 0.00032 0.00268 0.00074 0.00342 2.15767 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000183 0.000300 YES Maximum Displacement 0.003147 0.001800 NO RMS Displacement 0.002213 0.001200 NO Predicted change in Energy=-9.527596D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000150 0.000086 -0.686215 2 53 0 -0.000644 2.076669 -0.009343 3 53 0 -1.798771 -1.037777 -0.009343 4 53 0 1.799565 -1.038980 -0.014209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.184114 0.000000 3 I 2.184114 3.596253 0.000000 4 I 2.184084 3.598339 3.598339 0.000000 Stoichiometry I3N Framework group CS[SG(IN),X(I2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.541999 -0.352926 0.000000 2 53 0 -0.541999 0.886871 -1.798127 3 53 0 -0.541999 0.886871 1.798127 4 53 0 1.155583 -1.727129 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6112750 0.6103376 0.3076932 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 57.2382207012 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 8.47D-02 NBF= 24 14 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 24 14 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000345 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=1161004. 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. SCF Done: E(RB3LYP) = -88.8086770975 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.3932 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000051628 -0.000029808 0.000005417 2 53 0.000011389 0.000019570 0.000049522 3 53 -0.000011254 -0.000019648 0.000049522 4 53 -0.000051764 0.000029886 -0.000104460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104460 RMS 0.000044720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069234 RMS 0.000030157 Search for a local minimum. Step number 11 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 6 8 9 10 11 DE= -1.38D-06 DEPred=-9.53D-07 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 4.31D-03 DXNew= 8.4853D-01 1.2918D-02 Trust test= 1.44D+00 RLast= 4.31D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 11.59494 R2 -5.74506 11.59494 R3 -5.73177 -5.73177 11.60655 A1 -0.00914 -0.00914 0.02107 0.18318 A2 0.01238 0.01238 0.00958 -0.02056 0.24561 A3 0.01238 0.01238 0.00958 -0.02056 -0.00439 D1 0.01007 0.01007 0.03708 -0.05148 0.00075 A3 D1 A3 0.24561 D1 0.00075 0.13548 ITU= 1 1 1 0 0 0 0 0 Eigenvalues --- 0.07834 0.14213 0.25000 0.26454 17.33009 Eigenvalues --- 17.34000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.09573 -0.12185 0.02612 Iteration 1 RMS(Cart)= 0.00008737 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 6.98D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12738 0.00002 -0.00007 0.00001 -0.00006 4.12731 R2 4.12738 0.00002 -0.00007 0.00001 -0.00006 4.12731 R3 4.12732 -0.00007 -0.00007 0.00000 -0.00007 4.12725 A1 1.93431 0.00001 0.00007 0.00002 0.00009 1.93440 A2 1.93602 -0.00001 0.00001 -0.00004 -0.00003 1.93599 A3 1.93602 -0.00001 0.00001 -0.00004 -0.00003 1.93599 D1 2.15767 0.00000 0.00010 -0.00003 0.00007 2.15775 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000116 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy=-1.767834D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1841 -DE/DX = 0.0 ! ! R2 R(1,3) 2.1841 -DE/DX = 0.0 ! ! R3 R(1,4) 2.1841 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 110.828 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.9256 -DE/DX = 0.0 ! ! A3 A(3,1,4) 110.9256 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 123.6254 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000150 0.000086 -0.686215 2 53 0 -0.000644 2.076669 -0.009343 3 53 0 -1.798771 -1.037777 -0.009343 4 53 0 1.799565 -1.038980 -0.014209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.184114 0.000000 3 I 2.184114 3.596253 0.000000 4 I 2.184084 3.598339 3.598339 0.000000 Stoichiometry I3N Framework group CS[SG(IN),X(I2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.541999 -0.352926 0.000000 2 53 0 -0.541999 0.886871 -1.798127 3 53 0 -0.541999 0.886871 1.798127 4 53 0 1.155583 -1.727129 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6112750 0.6103376 0.3076932 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.47090 -0.87750 -0.70076 -0.70069 -0.63512 Alpha occ. eigenvalues -- -0.42272 -0.42265 -0.37559 -0.30234 -0.30227 Alpha occ. eigenvalues -- -0.28102 -0.28097 -0.26773 -0.25770 Alpha virt. eigenvalues -- -0.16912 -0.09076 -0.09070 0.34121 0.34669 Alpha virt. eigenvalues -- 0.34680 0.36509 0.36517 0.36898 0.40340 Alpha virt. eigenvalues -- 0.40344 0.44566 0.69016 0.78032 0.78058 Alpha virt. eigenvalues -- 0.99429 1.62996 1.63002 1.67676 1.70542 Alpha virt. eigenvalues -- 1.70544 8.59310 10.07626 10.07912 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.535347 0.076175 0.076175 0.076122 2 I 0.076175 6.778290 -0.054692 -0.054359 3 I 0.076175 -0.054692 6.778290 -0.054359 4 I 0.076122 -0.054359 -0.054359 6.777950 Mulliken charges: 1 1 N -0.763819 2 I 0.254586 3 I 0.254586 4 I 0.254647 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.763819 2 I 0.254586 3 I 0.254586 4 I 0.254647 Electronic spatial extent (au): = 476.4978 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0962 Y= 0.7126 Z= 0.0000 Tot= 1.3075 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.3989 YY= -63.6015 ZZ= -61.5822 XY= -3.1404 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5380 YY= 0.2594 ZZ= 2.2786 XY= -3.1404 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.0814 YYY= 0.0813 ZZZ= 0.0000 XYY= 9.1656 XXY= -5.9261 XXZ= 0.0000 XZZ= -2.8155 YZZ= 18.4890 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -345.5262 YYYY= -637.9400 ZZZZ= -804.7972 XXXY= 157.2228 XXXZ= 0.0000 YYYX= 146.5970 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -148.5796 XXZZ= -209.3619 YYZZ= -230.4962 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 48.2808 N-N= 5.723822070116D+01 E-N=-3.074028726289D+02 KE= 6.374275979061D+01 Symmetry A' KE= 5.774067464103D+01 Symmetry A" KE= 6.002085149580D+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_MX4417 Storage needed: 4538 in NPA, 5920 in NBO ( 917503888 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99995 -14.38240 2 N 1 S Val( 2S) 1.86235 -0.81108 3 N 1 S Ryd( 3S) 0.00133 1.02257 4 N 1 px Val( 2p) 1.40691 -0.30789 5 N 1 px Ryd( 3p) 0.00070 0.71020 6 N 1 py Val( 2p) 1.31377 -0.31196 7 N 1 py Ryd( 3p) 0.00080 0.76491 8 N 1 pz Val( 2p) 1.24588 -0.31488 9 N 1 pz Ryd( 3p) 0.00087 0.80449 10 N 1 dxy Ryd( 3d) 0.00167 1.66693 11 N 1 dxz Ryd( 3d) 0.00086 1.63015 12 N 1 dyz Ryd( 3d) 0.00203 1.67753 13 N 1 dx2y2 Ryd( 3d) 0.00146 1.64476 14 N 1 dz2 Ryd( 3d) 0.00110 1.65535 15 I 2 S Val( 5S) 1.94414 -0.66386 16 I 2 S Ryd( 6S) 0.00026 9.44833 17 I 2 px Val( 5p) 1.96106 -0.29026 18 I 2 px Ryd( 6p) 0.00053 0.39743 19 I 2 py Val( 5p) 1.64110 -0.27489 20 I 2 py Ryd( 6p) 0.00155 0.41233 21 I 2 pz Val( 5p) 1.16934 -0.25943 22 I 2 pz Ryd( 6p) 0.00216 0.44088 23 I 3 S Val( 5S) 1.94414 -0.66386 24 I 3 S Ryd( 6S) 0.00026 9.44833 25 I 3 px Val( 5p) 1.96106 -0.29026 26 I 3 px Ryd( 6p) 0.00053 0.39743 27 I 3 py Val( 5p) 1.64110 -0.27489 28 I 3 py Ryd( 6p) 0.00155 0.41233 29 I 3 pz Val( 5p) 1.16934 -0.25943 30 I 3 pz Ryd( 6p) 0.00216 0.44088 31 I 4 S Val( 5S) 1.94413 -0.66387 32 I 4 S Ryd( 6S) 0.00025 9.44754 33 I 4 px Val( 5p) 1.35157 -0.25999 34 I 4 px Ryd( 6p) 0.00220 0.40720 35 I 4 py Val( 5p) 1.43776 -0.27314 36 I 4 py Ryd( 6p) 0.00124 0.43056 37 I 4 pz Val( 5p) 1.98209 -0.29145 38 I 4 pz Ryd( 6p) 0.00080 0.41273 [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 -0.83968 1.99995 5.82891 0.01082 7.83968 I 2 0.27987 46.00000 6.71564 0.00450 52.72013 I 3 0.27987 46.00000 6.71564 0.00450 52.72013 I 4 0.27995 46.00000 6.71556 0.00449 52.72005 ======================================================================= * Total * 0.00000 139.99995 25.97574 0.02431 166.00000 Natural Population -------------------------------------------------------- Effective Core 138.00000 Core 1.99995 ( 99.9976% of 2) Valence 25.97574 ( 99.9067% of 26) Natural Minimal Basis 165.97569 ( 99.9854% of 166) Natural Rydberg Basis 0.02431 ( 0.0146% of 166) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.86)2p( 3.97)3d( 0.01) I 2 [core]5S( 1.94)5p( 4.77) I 3 [core]5S( 1.94)5p( 4.77) I 4 [core]5S( 1.94)5p( 4.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 165.80383 0.19617 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 25.80388 ( 99.246% of 26) ================== ============================ Total Lewis 165.80383 ( 99.882% of 166) ----------------------------------------------------- Valence non-Lewis 0.18674 ( 0.112% of 166) Rydberg non-Lewis 0.00942 ( 0.006% of 166) ================== ============================ Total non-Lewis 0.19617 ( 0.118% of 166) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99849) BD ( 1) N 1 - I 2 ( 62.82%) 0.7926* N 1 s( 6.89%)p13.50( 92.99%)d 0.02( 0.12%) 0.0000 0.2622 0.0104 0.2090 0.0020 0.6222 -0.0002 -0.7065 0.0020 0.0142 -0.0138 -0.0269 -0.0103 0.0049 ( 37.18%) 0.6097* I 2 s( 4.11%)p23.32( 95.89%) 0.2022 0.0156 0.0555 0.0038 -0.5296 0.0344 0.8198 -0.0463 2. (1.99849) BD ( 1) N 1 - I 3 ( 62.82%) 0.7926* N 1 s( 6.89%)p13.50( 92.99%)d 0.02( 0.12%) 0.0000 0.2622 0.0104 0.2090 0.0020 0.6222 -0.0002 0.7065 -0.0020 0.0142 0.0138 0.0269 -0.0103 0.0049 ( 37.18%) 0.6097* I 3 s( 4.11%)p23.32( 95.89%) 0.2022 0.0156 0.0555 0.0038 -0.5296 0.0344 -0.8198 0.0463 3. (1.99849) BD ( 1) N 1 - I 4 ( 62.82%) 0.7926* N 1 s( 6.89%)p13.49( 92.98%)d 0.02( 0.12%) 0.0000 0.2623 0.0104 0.8756 0.0000 -0.4038 0.0028 0.0000 0.0000 -0.0161 0.0000 0.0000 0.0260 -0.0176 ( 37.18%) 0.6097* I 4 s( 4.11%)p23.32( 95.89%) 0.2022 0.0156 -0.7187 0.0475 0.6626 -0.0330 0.0000 0.0000 4. (1.99995) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99888) LP ( 1) N 1 s( 79.34%)p 0.26( 20.62%)d 0.00( 0.05%) 0.0000 0.8907 -0.0047 -0.3806 -0.0099 -0.2473 -0.0065 0.0000 0.0000 -0.0169 0.0000 0.0000 -0.0075 0.0107 6. (1.99963) LP ( 1) I 2 s( 83.38%)p 0.20( 16.62%) 0.9131 -0.0014 0.3073 0.0028 0.2555 -0.0027 -0.0804 0.0066 7. (1.98246) LP ( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0011 0.0000 0.4695 0.0055 -0.7266 -0.0086 -0.5014 -0.0059 8. (1.95446) LP ( 3) I 2 s( 12.53%)p 6.98( 87.47%) 0.3540 0.0005 -0.8258 -0.0087 -0.3537 -0.0030 -0.2600 -0.0038 9. (1.99963) LP ( 1) I 3 s( 83.38%)p 0.20( 16.62%) 0.9131 -0.0014 0.3073 0.0028 0.2555 -0.0027 0.0804 -0.0066 10. (1.98246) LP ( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0011 0.0000 0.4695 0.0055 -0.7266 -0.0086 0.5014 0.0059 11. (1.95446) LP ( 3) I 3 s( 12.53%)p 6.98( 87.47%) 0.3540 0.0005 -0.8258 -0.0087 -0.3537 -0.0030 0.2600 0.0038 12. (1.99963) LP ( 1) I 4 s( 83.38%)p 0.20( 16.62%) 0.9131 -0.0014 0.3836 -0.0034 0.1380 0.0069 0.0000 0.0000 13. (1.98237) LP ( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0118 14. (1.95442) LP ( 3) I 4 s( 12.53%)p 6.98( 87.47%) 0.3540 0.0005 -0.5781 -0.0051 -0.7351 -0.0086 0.0000 0.0000 15. (0.00136) RY*( 1) N 1 s( 76.56%)p 0.05( 3.79%)d 0.26( 19.65%) 0.0000 -0.0083 0.8750 -0.0081 0.1658 -0.0051 0.1014 0.0000 0.0000 -0.3526 0.0000 0.0000 -0.1569 0.2181 16. (0.00104) RY*( 2) N 1 s( 0.00%)p 1.00( 71.90%)d 0.39( 28.10%) 0.0000 0.0000 0.0054 0.0050 -0.4601 -0.0078 0.7121 0.0000 0.0000 0.2450 0.0000 0.0000 0.0943 0.4605 17. (0.00104) RY*( 3) N 1 s( 0.00%)p 1.00( 71.91%)d 0.39( 28.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0093 0.8479 0.0000 -0.2777 0.4515 0.0000 0.0000 18. (0.00037) RY*( 4) N 1 s( 0.00%)p 1.00( 20.32%)d 3.92( 79.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0020 0.4507 0.0000 0.8259 -0.3387 0.0000 0.0000 19. (0.00037) RY*( 5) N 1 s( 0.00%)p 1.00( 20.28%)d 3.93( 79.72%) 0.0000 0.0000 0.0001 -0.0011 0.2467 0.0017 -0.3767 0.0000 0.0000 0.1278 0.0000 0.0000 0.6141 0.6354 20. (0.00031) RY*( 6) N 1 s( 3.00%)p32.03( 96.21%)d 0.26( 0.78%) 0.0000 -0.0111 0.1730 0.0051 -0.8226 0.0033 -0.5343 0.0000 0.0000 -0.0697 0.0000 0.0000 -0.0300 0.0456 21. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 8.00%)d11.50( 92.00%) 0.0000 0.0000 0.0003 0.0227 0.1523 -0.0350 -0.2347 0.0000 0.0000 0.5436 0.0000 0.0000 -0.6992 0.3682 22. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 7.96%)d11.57( 92.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0417 -0.2790 0.0000 0.4903 0.8246 0.0000 0.0000 23. (0.00000) RY*( 9) N 1 s( 20.43%)p 0.00( 0.06%)d 3.89( 79.51%) 24. (0.00070) RY*( 1) I 2 s( 8.15%)p11.27( 91.85%) -0.0062 0.2854 -0.0008 0.0896 0.0337 0.5759 -0.0495 -0.7584 25. (0.00052) RY*( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 -0.0055 0.4695 0.0085 -0.7290 0.0061 -0.4980 26. (0.00026) RY*( 3) I 2 s( 17.13%)p 4.84( 82.87%) -0.0004 0.4138 0.0085 -0.8034 0.0045 -0.3680 0.0014 -0.2186 27. (0.00001) RY*( 4) I 2 s( 74.70%)p 0.34( 25.30%) 28. (0.00070) RY*( 1) I 3 s( 8.15%)p11.27( 91.85%) -0.0062 0.2854 -0.0008 0.0896 0.0337 0.5759 0.0495 0.7584 29. (0.00052) RY*( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 -0.0055 0.4695 0.0085 -0.7290 -0.0061 0.4980 30. (0.00026) RY*( 3) I 3 s( 17.13%)p 4.84( 82.87%) -0.0004 0.4138 0.0085 -0.8034 0.0045 -0.3680 -0.0014 0.2186 31. (0.00001) RY*( 4) I 3 s( 74.70%)p 0.34( 25.30%) 32. (0.00070) RY*( 1) I 4 s( 8.11%)p11.33( 91.89%) -0.0062 0.2847 0.0460 0.8029 -0.0384 -0.5203 0.0000 0.0000 33. (0.00052) RY*( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0118 0.9999 34. (0.00026) RY*( 3) I 4 s( 17.10%)p 4.85( 82.90%) -0.0005 0.4135 0.0073 -0.5939 0.0065 -0.6901 0.0000 0.0000 35. (0.00001) RY*( 4) I 4 s( 74.77%)p 0.34( 25.23%) 36. (0.06220) BD*( 1) N 1 - I 2 ( 37.18%) 0.6097* N 1 s( 6.89%)p13.50( 92.99%)d 0.02( 0.12%) 0.0000 -0.2622 -0.0104 -0.2090 -0.0020 -0.6222 0.0002 0.7065 -0.0020 -0.0142 0.0138 0.0269 0.0103 -0.0049 ( 62.82%) -0.7926* I 2 s( 4.11%)p23.32( 95.89%) -0.2022 -0.0156 -0.0555 -0.0038 0.5296 -0.0344 -0.8198 0.0463 37. (0.06220) BD*( 1) N 1 - I 3 ( 37.18%) 0.6097* N 1 s( 6.89%)p13.50( 92.99%)d 0.02( 0.12%) 0.0000 -0.2622 -0.0104 -0.2090 -0.0020 -0.6222 0.0002 -0.7065 0.0020 -0.0142 -0.0138 -0.0269 0.0103 -0.0049 ( 62.82%) -0.7926* I 3 s( 4.11%)p23.32( 95.89%) -0.2022 -0.0156 -0.0555 -0.0038 0.5296 -0.0344 0.8198 -0.0463 38. (0.06234) BD*( 1) N 1 - I 4 ( 37.18%) 0.6097* N 1 s( 6.89%)p13.49( 92.98%)d 0.02( 0.12%) 0.0000 -0.2623 -0.0104 -0.8756 0.0000 0.4038 -0.0028 0.0000 0.0000 0.0161 0.0000 0.0000 -0.0260 0.0176 ( 62.82%) -0.7926* I 4 s( 4.11%)p23.32( 95.89%) -0.2022 -0.0156 0.7187 -0.0475 -0.6626 0.0330 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - I 2 145.4 90.0 137.0 71.3 14.4 32.8 276.8 4.2 2. BD ( 1) N 1 - I 3 34.6 90.0 43.0 71.3 14.4 147.2 276.8 4.2 3. BD ( 1) N 1 - I 4 90.0 321.0 90.0 335.4 14.4 90.0 136.8 4.2 7. LP ( 2) I 2 -- -- 120.1 302.9 -- -- -- -- 8. LP ( 3) I 2 -- -- 106.2 203.1 -- -- -- -- 10. LP ( 2) I 3 -- -- 59.9 302.9 -- -- -- -- 11. LP ( 3) I 3 -- -- 73.8 203.1 -- -- -- -- 13. LP ( 2) I 4 -- -- 0.0 0.0 -- -- -- -- 14. LP ( 3) I 4 -- -- 90.0 231.9 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 7. LP ( 2) I 2 / 37. BD*( 1) N 1 - I 3 1.11 0.20 0.013 7. LP ( 2) I 2 / 38. BD*( 1) N 1 - I 4 1.10 0.20 0.013 8. LP ( 3) I 2 / 37. BD*( 1) N 1 - I 3 2.32 0.24 0.021 8. LP ( 3) I 2 / 38. BD*( 1) N 1 - I 4 2.35 0.24 0.021 10. LP ( 2) I 3 / 36. BD*( 1) N 1 - I 2 1.11 0.20 0.013 10. LP ( 2) I 3 / 38. BD*( 1) N 1 - I 4 1.10 0.20 0.013 11. LP ( 3) I 3 / 36. BD*( 1) N 1 - I 2 2.32 0.24 0.021 11. LP ( 3) I 3 / 38. BD*( 1) N 1 - I 4 2.35 0.24 0.021 13. LP ( 2) I 4 / 36. BD*( 1) N 1 - I 2 1.11 0.20 0.013 13. LP ( 2) I 4 / 37. BD*( 1) N 1 - I 3 1.11 0.20 0.013 14. LP ( 3) I 4 / 36. BD*( 1) N 1 - I 2 2.34 0.24 0.021 14. LP ( 3) I 4 / 37. BD*( 1) N 1 - I 3 2.34 0.24 0.021 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (I3N) 1. BD ( 1) N 1 - I 2 1.99849 -0.49944 2. BD ( 1) N 1 - I 3 1.99849 -0.49944 3. BD ( 1) N 1 - I 4 1.99849 -0.49946 4. CR ( 1) N 1 1.99995 -14.38231 5. LP ( 1) N 1 1.99888 -0.67861 6. LP ( 1) I 2 1.99963 -0.61228 7. LP ( 2) I 2 1.98246 -0.29153 37(v),38(v) 8. LP ( 3) I 2 1.95446 -0.33423 38(v),37(v) 9. LP ( 1) I 3 1.99963 -0.61228 10. LP ( 2) I 3 1.98246 -0.29153 36(v),38(v) 11. LP ( 3) I 3 1.95446 -0.33423 38(v),36(v) 12. LP ( 1) I 4 1.99963 -0.61229 13. LP ( 2) I 4 1.98237 -0.29155 36(v),37(v) 14. LP ( 3) I 4 1.95442 -0.33422 36(v),37(v) 15. RY*( 1) N 1 0.00136 1.09021 16. RY*( 2) N 1 0.00104 0.98267 17. RY*( 3) N 1 0.00104 0.98243 18. RY*( 4) N 1 0.00037 1.48632 19. RY*( 5) N 1 0.00037 1.48650 20. RY*( 6) N 1 0.00031 0.68874 21. RY*( 7) N 1 0.00022 1.64396 22. RY*( 8) N 1 0.00022 1.64417 23. RY*( 9) N 1 0.00000 1.57330 24. RY*( 1) I 2 0.00070 1.52242 25. RY*( 2) I 2 0.00052 0.41282 26. RY*( 3) I 2 0.00026 1.99480 27. RY*( 4) I 2 0.00001 6.75725 28. RY*( 1) I 3 0.00070 1.52242 29. RY*( 2) I 3 0.00052 0.41282 30. RY*( 3) I 3 0.00026 1.99480 31. RY*( 4) I 3 0.00001 6.75725 32. RY*( 1) I 4 0.00070 1.51738 33. RY*( 2) I 4 0.00052 0.41283 34. RY*( 3) I 4 0.00026 1.99259 35. RY*( 4) I 4 0.00001 6.76355 36. BD*( 1) N 1 - I 2 0.06220 -0.09550 37. BD*( 1) N 1 - I 3 0.06220 -0.09550 38. BD*( 1) N 1 - I 4 0.06234 -0.09551 ------------------------------- Total Lewis 165.80383 ( 99.8818%) Valence non-Lewis 0.18674 ( 0.1125%) Rydberg non-Lewis 0.00942 ( 0.0057%) ------------------------------- Total unit 1 166.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-CX1-103-1-3\FOpt\RB3LYP\Gen\I3N1\RCS-ROLE-4\07-May-2019\0\\# opt rb3lyp/gen scrf=check pop=nbo geom=connectivity pseudo=read gfinpu t\\NI3_MX4417\\0,1\N,-0.0001496494,0.0000860809,-0.6862154421\I,-0.000 6437597,2.0766693496,-0.0093427053\I,-1.7987711508,-1.0377766319,-0.00 93427054\I,1.79956456,-1.0389800757,-0.0142085651\\Version=ES64L-G09Re vD.01\State=1-A'\HF=-88.8086771\RMSD=3.307e-09\RMSF=4.472e-05\Dipole=0 .0004945,-0.0002855,0.5143978\Quadrupole=1.7051753,1.6977895,-3.402964 9,-0.0063963,-0.0072319,0.0041753\PG=CS [SG(I1N1),X(I2)]\\@ IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. -- HERODOTUS IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. -- HORACE THE BIGGER THEY COME, THE HARDER THEY FALL. -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899 Job cpu time: 0 days 0 hours 2 minutes 3.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 7 16:48:03 2019.