Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/rds/general/user/rcs-role-4/home/run/10056429/Gau-15546.inp" -scrdir="/rds/general/user/rcs-role-4/home/run/10056429/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 15547. 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 1-May-2019 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.115461.pbs/rwf ---------------------------------------------------------------------- # opt freq rb3lyp/gen pop=(nbo,full) geom=connectivity pseudo=read gfi nput ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7,116=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=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------- NI3 Opt ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.11927 I 0. 1.86877 -0.67358 I 1.6184 -0.93438 -0.67358 I -1.6184 -0.93438 -0.67358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.03 estimate D2E/DX2 ! ! R2 R(1,3) 2.03 estimate D2E/DX2 ! ! R3 R(1,4) 2.03 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.735 estimate D2E/DX2 ! ! A2 A(2,1,4) 105.735 estimate D2E/DX2 ! ! A3 A(3,1,4) 105.7351 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 111.8451 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 0.119269 2 53 0 0.000000 1.868769 -0.673576 3 53 0 1.618402 -0.934383 -0.673576 4 53 0 -1.618402 -0.934383 -0.673576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.030000 0.000000 3 I 2.030000 3.236802 0.000000 4 I 2.030000 3.236802 3.236804 0.000000 Stoichiometry I3N Framework group C3[C3(N),X(I3)] Deg. of freedom 2 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.759412 2 53 0 0.000000 1.868768 -0.033433 3 53 0 1.618401 -0.934384 -0.033433 4 53 0 -1.618401 -0.934384 -0.033433 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7506553 0.7506553 0.3801212 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 39 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 62.3524306644 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 7.85D-02 NBF= 38 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 38 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 (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) Virtual (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=1159098. 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. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. SCF Done: E(RB3LYP) = -88.7762166772 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.3832 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) Virtual (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.44322 -0.94242 -0.71523 -0.71521 -0.62533 Alpha occ. eigenvalues -- -0.44590 -0.44590 -0.40898 -0.31515 -0.31512 Alpha occ. eigenvalues -- -0.27220 -0.27220 -0.25855 -0.25495 Alpha virt. eigenvalues -- -0.14331 -0.06044 -0.06043 0.32498 0.32499 Alpha virt. eigenvalues -- 0.33980 0.37704 0.37708 0.40386 0.40388 Alpha virt. eigenvalues -- 0.40919 0.43009 0.69756 0.76734 0.76735 Alpha virt. eigenvalues -- 1.07742 1.59122 1.59122 1.65842 1.73844 Alpha virt. eigenvalues -- 1.73844 8.47642 10.51413 10.51416 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.44322 -0.94242 -0.71523 -0.71521 -0.62533 1 1 N 1S 0.99525 -0.18068 0.00000 -0.00002 -0.11754 2 2S 0.03009 0.34757 0.00000 0.00003 0.24604 3 2PX 0.00000 0.00000 0.17642 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.17643 -0.00002 5 2PZ -0.00215 -0.09963 0.00000 0.00000 0.00507 6 3S -0.01439 0.47745 0.00000 0.00007 0.41448 7 3PX 0.00000 0.00000 0.10801 0.00000 0.00000 8 3PY 0.00000 0.00001 0.00000 0.10803 -0.00003 9 3PZ 0.00264 -0.10475 0.00000 -0.00001 -0.02006 10 4D 0 0.00018 -0.00698 0.00000 0.00000 -0.00646 11 4D+1 0.00000 0.00000 -0.02071 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00000 -0.02071 0.00000 13 4D+2 0.00000 0.00000 0.00000 -0.01058 0.00000 14 4D-2 0.00000 0.00000 -0.01057 0.00000 0.00000 15 2 I 1S 0.00020 0.09524 0.00000 0.30705 -0.20615 16 2S 0.00163 0.10901 0.00000 0.47926 -0.36164 17 3PX 0.00000 0.00000 0.02945 0.00000 0.00000 18 3PY -0.00099 -0.06663 0.00000 -0.04986 -0.05443 19 3PZ 0.00020 0.01881 0.00000 0.02138 0.04167 20 4PX 0.00000 0.00000 0.00138 0.00000 0.00000 21 4PY -0.00101 0.00799 0.00000 -0.01778 -0.00328 22 4PZ 0.00049 -0.00071 0.00000 -0.00780 0.01458 23 3 I 1S 0.00020 0.09525 0.26593 -0.15355 -0.20612 24 2S 0.00163 0.10903 0.41508 -0.23968 -0.36158 25 3PX -0.00086 -0.05772 -0.03006 0.03436 -0.04712 26 3PY 0.00050 0.03332 0.03436 0.00963 0.02720 27 3PZ 0.00020 0.01879 0.01844 -0.01065 0.04173 28 4PX -0.00088 0.00692 -0.01299 0.00829 -0.00285 29 4PY 0.00051 -0.00399 0.00831 -0.00342 0.00164 30 4PZ 0.00049 -0.00070 -0.00672 0.00388 0.01455 31 4 I 1S 0.00020 0.09525 -0.26593 -0.15355 -0.20612 32 2S 0.00163 0.10903 -0.41508 -0.23968 -0.36158 33 3PX 0.00086 0.05772 -0.03006 -0.03436 0.04712 34 3PY 0.00050 0.03332 -0.03436 0.00963 0.02720 35 3PZ 0.00020 0.01879 -0.01844 -0.01065 0.04173 36 4PX 0.00088 -0.00692 -0.01299 -0.00829 0.00285 37 4PY 0.00051 -0.00399 -0.00831 -0.00342 0.00164 38 4PZ 0.00049 -0.00070 0.00672 0.00388 0.01455 6 7 8 9 10 O O O O O Eigenvalues -- -0.44590 -0.44590 -0.40898 -0.31515 -0.31512 1 1 N 1S 0.00000 0.00000 -0.04670 0.00000 0.00000 2 2S 0.00000 -0.00001 0.12672 -0.00001 0.00000 3 2PX 0.39855 0.00000 0.00000 0.00000 -0.11865 4 2PY 0.00000 0.39855 0.00003 -0.11870 0.00000 5 2PZ 0.00000 -0.00002 0.38749 0.00001 0.00000 6 3S 0.00000 -0.00002 0.12854 -0.00005 0.00000 7 3PX 0.32501 0.00000 0.00000 0.00000 -0.08371 8 3PY 0.00000 0.32501 0.00002 -0.08375 0.00000 9 3PZ 0.00000 -0.00002 0.33006 0.00002 0.00000 10 4D 0 0.00000 0.00000 -0.03553 0.00000 0.00000 11 4D+1 -0.03200 0.00000 0.00000 0.00000 -0.00050 12 4D-1 0.00000 -0.03200 0.00000 -0.00049 0.00000 13 4D+2 0.00000 -0.00532 0.00000 0.02067 0.00000 14 4D-2 -0.00532 0.00000 0.00000 0.00000 0.02067 15 2 I 1S 0.00000 -0.12000 0.03318 -0.00868 0.00000 16 2S 0.00000 -0.26630 0.08550 -0.01150 0.00000 17 3PX 0.12923 0.00000 0.00000 0.00000 0.37798 18 3PY 0.00000 -0.25829 0.14769 0.00993 0.00000 19 3PZ 0.00000 0.14006 0.14491 -0.26020 0.00000 20 4PX 0.06761 0.00000 0.00000 0.00000 0.32945 21 4PY 0.00000 -0.12253 0.09992 -0.02145 0.00000 22 4PZ 0.00000 0.05086 0.10633 -0.20286 0.00000 23 3 I 1S -0.10392 0.05999 0.03320 0.00434 -0.00752 24 2S -0.23061 0.13314 0.08555 0.00577 -0.00998 25 3PX -0.16137 0.16780 0.12794 0.15949 0.10193 26 3PY 0.16782 0.03240 -0.07386 0.28614 0.15961 27 3PZ 0.12135 -0.07006 0.14488 0.13012 -0.22545 28 4PX -0.07498 0.08233 0.08654 0.15198 0.06630 29 4PY 0.08235 0.02011 -0.04997 0.24188 0.15213 30 4PZ 0.04406 -0.02544 0.10631 0.10144 -0.17580 31 4 I 1S 0.10392 0.05999 0.03320 0.00434 0.00752 32 2S 0.23061 0.13314 0.08555 0.00577 0.00998 33 3PX -0.16137 -0.16780 -0.12794 -0.15949 0.10193 34 3PY -0.16782 0.03240 -0.07386 0.28614 -0.15961 35 3PZ -0.12135 -0.07006 0.14488 0.13012 0.22545 36 4PX -0.07498 -0.08233 -0.08654 -0.15198 0.06630 37 4PY -0.08235 0.02011 -0.04997 0.24188 -0.15213 38 4PZ -0.04406 -0.02544 0.10631 0.10144 0.17580 11 12 13 14 15 O O O O V Eigenvalues -- -0.27220 -0.27220 -0.25855 -0.25495 -0.14331 1 1 N 1S 0.00000 0.00000 -0.05723 0.00000 -0.09124 2 2S 0.00000 0.00001 0.13894 0.00000 0.15318 3 2PX -0.07962 0.00000 0.00000 -0.00007 0.00000 4 2PY 0.00000 -0.07959 0.00000 0.00000 -0.00003 5 2PZ 0.00000 0.00002 0.35868 0.00000 -0.33155 6 3S 0.00000 -0.00001 0.24569 0.00000 0.77038 7 3PX -0.05542 0.00000 0.00000 -0.00004 0.00000 8 3PY 0.00000 -0.05543 0.00000 0.00000 -0.00006 9 3PZ 0.00000 0.00002 0.32300 0.00000 -0.37722 10 4D 0 0.00000 0.00000 -0.01180 0.00000 0.01637 11 4D+1 0.01596 0.00000 0.00000 0.00001 0.00000 12 4D-1 0.00000 0.01596 0.00000 0.00000 0.00000 13 4D+2 0.00000 0.00766 0.00000 0.00000 0.00000 14 4D-2 0.00767 0.00000 0.00000 0.00001 0.00000 15 2 I 1S 0.00000 -0.01521 -0.01040 0.00000 -0.04040 16 2S 0.00000 -0.03856 -0.00358 0.00000 -0.10777 17 3PX 0.21914 0.00000 0.00000 0.36172 0.00000 18 3PY 0.00000 0.27140 0.01792 0.00000 0.25824 19 3PZ 0.00000 0.34515 -0.28163 0.00000 -0.07474 20 4PX 0.21383 0.00000 0.00000 0.33683 0.00000 21 4PY 0.00000 0.23976 -0.01344 0.00000 0.37777 22 4PZ 0.00000 0.32059 -0.25512 0.00000 -0.11505 23 3 I 1S -0.01317 0.00760 -0.01041 -0.00002 -0.04041 24 2S -0.03337 0.01926 -0.00360 -0.00005 -0.10780 25 3PX 0.25856 -0.02260 0.01551 -0.18050 0.22371 26 3PY -0.02229 0.23231 -0.00896 -0.31295 -0.12912 27 3PZ 0.29882 -0.17258 -0.28161 0.00013 -0.07473 28 4PX 0.23347 -0.01119 -0.01163 -0.16807 0.32720 29 4PY -0.01095 0.22039 0.00672 -0.29141 -0.18889 30 4PZ 0.27754 -0.16029 -0.25510 0.00014 -0.11514 31 4 I 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29 30 26 3PY 0.59524 27 3PZ -0.06669 0.61863 28 4PX 0.16492 0.15427 0.26142 29 4PY 0.50878 -0.08907 0.16345 0.45016 30 4PZ -0.08264 0.51647 0.15435 -0.08912 0.44633 31 4 I 1S 0.01577 0.01512 0.01543 0.01871 0.01783 32 2S 0.04183 0.03813 0.03082 0.04099 0.03663 33 3PX 0.01103 0.02095 0.12145 0.04205 0.04450 34 3PY -0.01778 0.02009 -0.01489 -0.01052 0.02588 35 3PZ 0.02009 -0.00213 -0.02755 0.02077 0.00529 36 4PX 0.01489 0.02755 0.11036 0.03749 0.04526 37 4PY -0.01052 0.02077 -0.03749 -0.00996 0.01586 38 4PZ 0.02588 0.00529 -0.04526 0.01586 0.00662 31 32 33 34 35 31 4 I 1S 0.32354 32 2S 0.53523 0.90444 33 3PX -0.03645 -0.10266 0.42842 34 3PY -0.02104 -0.05927 -0.14447 0.59524 35 3PZ -0.02464 -0.07403 -0.11552 -0.06669 0.61863 36 4PX -0.01849 -0.04462 0.31835 -0.16492 -0.15427 37 4PY -0.01068 -0.02576 -0.16492 0.50878 -0.08907 38 4PZ -0.01698 -0.04524 -0.14313 -0.08264 0.51647 36 37 38 36 4PX 0.26142 37 4PY -0.16345 0.45016 38 4PZ -0.15435 -0.08912 0.44633 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.08487 2 2S -0.03362 0.43520 3 2PX 0.00000 0.00000 0.42078 4 2PY 0.00000 0.00000 0.00000 0.42078 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.57752 6 3S -0.05822 0.49309 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.16923 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.16923 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.26389 10 4D 0 0.00000 0.00000 0.00000 0.00000 0.00000 11 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 4D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 I 1S 0.00002 -0.00113 0.00000 0.00096 0.00007 16 2S 0.00075 -0.00971 0.00000 -0.00286 -0.00136 17 3PX 0.00000 0.00000 -0.00028 0.00000 0.00000 18 3PY -0.00021 0.00326 0.00000 0.03144 0.00843 19 3PZ 0.00001 -0.00036 0.00000 0.00758 0.00005 20 4PX 0.00000 0.00000 -0.00412 0.00000 0.00000 21 4PY 0.00061 -0.00727 0.00000 0.01299 0.00466 22 4PZ 0.00037 -0.00451 0.00000 0.00246 -0.00414 23 3 I 1S 0.00002 -0.00113 0.00072 0.00024 0.00007 24 2S 0.00075 -0.00971 -0.00215 -0.00072 -0.00136 25 3PX -0.00016 0.00245 0.01665 0.00685 0.00632 26 3PY -0.00005 0.00082 0.00685 0.00080 0.00211 27 3PZ 0.00001 -0.00036 0.00569 0.00190 0.00005 28 4PX 0.00046 -0.00545 0.00625 0.00246 0.00350 29 4PY 0.00015 -0.00182 0.00246 -0.00231 0.00117 30 4PZ 0.00037 -0.00451 0.00185 0.00062 -0.00414 31 4 I 1S 0.00002 -0.00113 0.00072 0.00024 0.00007 32 2S 0.00075 -0.00971 -0.00215 -0.00072 -0.00136 33 3PX -0.00016 0.00245 0.01665 0.00685 0.00632 34 3PY -0.00005 0.00082 0.00685 0.00080 0.00211 35 3PZ 0.00001 -0.00036 0.00569 0.00190 0.00005 36 4PX 0.00046 -0.00545 0.00625 0.00246 0.00350 37 4PY 0.00015 -0.00182 0.00246 -0.00231 0.00117 38 4PZ 0.00037 -0.00451 0.00185 0.00062 -0.00414 6 7 8 9 10 6 3S 0.95370 7 3PX 0.00000 0.25476 8 3PY 0.00000 0.00000 0.25476 9 3PZ 0.00000 0.00000 0.00000 0.44931 10 4D 0 0.00000 0.00000 0.00000 0.00000 0.00298 11 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 4D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 I 1S -0.01231 0.00000 -0.00257 -0.00045 0.00002 16 2S -0.05049 0.00000 -0.02291 -0.00703 0.00005 17 3PX 0.00000 0.00043 0.00000 0.00000 0.00000 18 3PY 0.01566 0.00000 0.06941 0.02579 -0.00023 19 3PZ -0.00522 0.00000 0.02080 -0.00626 0.00022 20 4PX 0.00000 -0.01059 0.00000 0.00000 0.00000 21 4PY -0.01194 0.00000 0.02456 0.01268 0.00006 22 4PZ -0.01827 0.00000 0.00679 -0.01987 0.00007 23 3 I 1S -0.01231 -0.00193 -0.00064 -0.00045 0.00002 24 2S -0.05049 -0.01718 -0.00573 -0.00703 0.00005 25 3PX 0.01175 0.03277 0.01940 0.01934 -0.00017 26 3PY 0.00392 0.01940 -0.00173 0.00645 -0.00006 27 3PZ -0.00522 0.01560 0.00520 -0.00626 0.00022 28 4PX -0.00895 0.00855 0.00722 0.00951 0.00005 29 4PY -0.00298 0.00722 -0.00902 0.00317 0.00002 30 4PZ -0.01827 0.00509 0.00170 -0.01987 0.00007 31 4 I 1S -0.01231 -0.00193 -0.00064 -0.00045 0.00002 32 2S -0.05049 -0.01718 -0.00573 -0.00703 0.00005 33 3PX 0.01175 0.03277 0.01940 0.01934 -0.00017 34 3PY 0.00392 0.01940 -0.00173 0.00645 -0.00006 35 3PZ -0.00522 0.01560 0.00520 -0.00626 0.00022 36 4PX -0.00895 0.00855 0.00722 0.00951 0.00005 37 4PY -0.00298 0.00722 -0.00902 0.00317 0.00002 38 4PZ -0.01827 0.00509 0.00170 -0.01987 0.00007 11 12 13 14 15 11 4D+1 0.00341 12 4D-1 0.00000 0.00341 13 4D+2 0.00000 0.00000 0.00125 14 4D-2 0.00000 0.00000 0.00000 0.00125 15 2 I 1S 0.00000 0.00032 0.00039 0.00000 0.32354 16 2S 0.00000 0.00015 0.00037 0.00000 0.43342 17 3PX 0.00006 0.00000 0.00000 0.00091 0.00000 18 3PY 0.00000 0.00284 0.00081 0.00000 0.00000 19 3PZ 0.00000 0.00000 0.00047 0.00000 0.00000 20 4PX -0.00006 0.00000 0.00000 0.00099 0.00000 21 4PY 0.00000 0.00056 0.00004 0.00000 0.00000 22 4PZ 0.00000 0.00027 0.00012 0.00000 0.00000 23 3 I 1S 0.00024 0.00008 0.00010 0.00029 -0.00001 24 2S 0.00011 0.00004 0.00009 0.00028 -0.00012 25 3PX 0.00143 0.00072 -0.00007 0.00090 0.00002 26 3PY 0.00072 0.00004 0.00095 -0.00007 -0.00019 27 3PZ 0.00000 0.00000 0.00012 0.00035 0.00000 28 4PX 0.00025 0.00016 0.00011 0.00017 0.00055 29 4PY 0.00016 -0.00006 0.00064 0.00011 -0.00257 30 4PZ 0.00020 0.00007 0.00003 0.00009 0.00000 31 4 I 1S 0.00024 0.00008 0.00010 0.00029 -0.00001 32 2S 0.00011 0.00004 0.00009 0.00028 -0.00012 33 3PX 0.00143 0.00072 -0.00007 0.00090 0.00002 34 3PY 0.00072 0.00004 0.00095 -0.00007 -0.00019 35 3PZ 0.00000 0.00000 0.00012 0.00035 0.00000 36 4PX 0.00025 0.00016 0.00011 0.00017 0.00055 37 4PY 0.00016 -0.00006 0.00064 0.00011 -0.00257 38 4PZ 0.00020 0.00007 0.00003 0.00009 0.00000 16 17 18 19 20 16 2S 0.90444 17 3PX 0.00000 0.67864 18 3PY 0.00000 0.00000 0.34501 19 3PZ 0.00000 0.00000 0.00000 0.61863 20 4PX 0.00000 0.43764 0.00000 0.00000 0.54453 21 4PY 0.00000 0.00000 0.16168 0.00000 0.00000 22 4PZ 0.00000 0.00000 0.00000 0.37423 0.00000 23 3 I 1S -0.00012 -0.00011 -0.00006 0.00000 -0.00156 24 2S -0.00019 -0.00163 -0.00077 0.00000 -0.00618 25 3PX 0.00043 -0.00010 -0.00078 0.00000 -0.00062 26 3PY -0.00283 -0.00114 -0.00211 0.00000 -0.00909 27 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 28 4PX 0.00244 -0.00019 -0.00215 0.00000 0.00004 29 4PY -0.00991 -0.00776 -0.01321 0.00000 -0.02132 30 4PZ 0.00000 0.00000 0.00000 0.00020 0.00000 31 4 I 1S -0.00012 -0.00011 -0.00006 0.00000 -0.00156 32 2S -0.00019 -0.00163 -0.00077 0.00000 -0.00618 33 3PX 0.00043 -0.00010 -0.00078 0.00000 -0.00062 34 3PY -0.00283 -0.00114 -0.00211 0.00000 -0.00909 35 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 36 4PX 0.00244 -0.00019 -0.00215 0.00000 0.00004 37 4PY -0.00991 -0.00776 -0.01321 0.00000 -0.02132 38 4PZ 0.00000 0.00000 0.00000 0.00020 0.00000 21 22 23 24 25 21 4PY 0.16705 22 4PZ 0.00000 0.44633 23 3 I 1S -0.00045 0.00000 0.32354 24 2S -0.00130 0.00000 0.43342 0.90444 25 3PX -0.00349 0.00000 0.00000 0.00000 0.42842 26 3PY -0.01011 0.00000 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00020 0.00000 0.00000 0.00000 28 4PX -0.00348 0.00000 0.00000 0.00000 0.23067 29 4PY -0.02189 0.00000 0.00000 0.00000 0.00000 30 4PZ 0.00000 0.00092 0.00000 0.00000 0.00000 31 4 I 1S -0.00045 0.00000 -0.00001 -0.00012 -0.00017 32 2S -0.00130 0.00000 -0.00012 -0.00019 -0.00240 33 3PX -0.00349 0.00000 -0.00017 -0.00240 -0.00407 34 3PY -0.01011 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00020 0.00000 0.00000 0.00000 36 4PX -0.00348 0.00000 -0.00201 -0.00748 -0.02291 37 4PY -0.02189 0.00000 0.00000 0.00000 0.00000 38 4PZ 0.00000 0.00092 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PY 0.59524 27 3PZ 0.00000 0.61863 28 4PX 0.00000 0.00000 0.26142 29 4PY 0.36865 0.00000 0.00000 0.45016 30 4PZ 0.00000 0.37423 0.00000 0.00000 0.44633 31 4 I 1S 0.00000 0.00000 -0.00201 0.00000 0.00000 32 2S 0.00000 0.00000 -0.00748 0.00000 0.00000 33 3PX 0.00000 0.00000 -0.02291 0.00000 0.00000 34 3PY -0.00006 0.00000 0.00000 -0.00041 0.00000 35 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00020 36 4PX 0.00000 0.00000 -0.04525 0.00000 0.00000 37 4PY -0.00041 0.00000 0.00000 -0.00139 0.00000 38 4PZ 0.00000 0.00020 0.00000 0.00000 0.00092 31 32 33 34 35 31 4 I 1S 0.32354 32 2S 0.43342 0.90444 33 3PX 0.00000 0.00000 0.42842 34 3PY 0.00000 0.00000 0.00000 0.59524 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.61863 36 4PX 0.00000 0.00000 0.23067 0.00000 0.00000 37 4PY 0.00000 0.00000 0.00000 0.36865 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.37423 36 37 38 36 4PX 0.26142 37 4PY 0.00000 0.45016 38 4PZ 0.00000 0.00000 0.44633 Gross orbital populations: 1 1 1 N 1S 1.99768 2 2S 0.83553 3 2PX 0.66226 4 2PY 0.66226 5 2PZ 0.86452 6 3S 1.14088 7 3PX 0.55286 8 3PY 0.55286 9 3PZ 0.72777 10 4D 0 0.00356 11 4D+1 0.00964 12 4D-1 0.00964 13 4D+2 0.00740 14 4D-2 0.00740 15 2 I 1S 0.73766 16 2S 1.22446 17 3PX 1.09555 18 3PY 0.62572 19 3PZ 1.01056 20 4PX 0.89095 21 4PY 0.28425 22 4PZ 0.78609 23 3 I 1S 0.73766 24 2S 1.22446 25 3PX 0.74318 26 3PY 0.97809 27 3PZ 1.01056 28 4PX 0.43593 29 4PY 0.73927 30 4PZ 0.78609 31 4 I 1S 0.73766 32 2S 1.22446 33 3PX 0.74318 34 3PY 0.97809 35 3PZ 1.01056 36 4PX 0.43593 37 4PY 0.73927 38 4PZ 0.78609 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.871190 0.054363 0.054363 0.054363 2 I 0.054363 6.842119 -0.120621 -0.120621 3 I 0.054363 -0.120621 6.842119 -0.120621 4 I 0.054363 -0.120621 -0.120621 6.842119 Mulliken charges: 1 1 N -1.034278 2 I 0.344759 3 I 0.344759 4 I 0.344759 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -1.034278 2 I 0.344759 3 I 0.344759 4 I 0.344759 Electronic spatial extent (au): = 420.2567 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8620 Tot= 1.8620 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.7302 YY= -62.7302 ZZ= -68.0379 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7692 YY= 1.7692 ZZ= -3.5385 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 13.0515 ZZZ= -10.0710 XYY= 0.0000 XXY= -13.0515 XXZ= -10.9762 XZZ= 0.0000 YZZ= 0.0000 YYZ= -10.9762 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -684.3347 YYYY= -684.3347 ZZZZ= -136.0589 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -13.9021 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -228.1116 XXZZ= -144.6733 YYZZ= -144.6733 XXYZ= 13.9021 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.235243066438D+01 E-N=-3.176569715201D+02 KE= 6.418275103739D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.443221 22.059847 2 O -0.942423 1.399333 3 O -0.715230 0.475386 4 O -0.715212 0.475393 5 O -0.625331 0.930968 6 O -0.445900 0.978241 7 O -0.445899 0.978230 8 O -0.408975 0.968921 9 O -0.315146 0.524244 10 O -0.315123 0.524188 11 O -0.272203 0.566005 12 O -0.272201 0.565987 13 O -0.258554 1.061177 14 O -0.254946 0.583455 15 V -0.143307 1.188831 16 V -0.060440 1.320076 17 V -0.060429 1.320083 18 V 0.324985 0.872280 19 V 0.324988 0.872402 20 V 0.339798 0.853783 21 V 0.377038 0.951851 22 V 0.377075 0.951679 23 V 0.403860 0.883206 24 V 0.403876 0.883273 25 V 0.409187 1.216119 26 V 0.430092 0.868178 27 V 0.697562 2.734893 28 V 0.767343 2.850071 29 V 0.767350 2.850046 30 V 1.077419 3.152130 31 V 1.591219 2.825230 32 V 1.591220 2.825230 33 V 1.658424 2.886113 34 V 1.738437 3.055775 35 V 1.738442 3.055774 36 V 8.476419 2.448869 37 V 10.514129 2.709978 38 V 10.514159 2.709979 Total kinetic energy from orbitals= 6.418275103739D+01 ******************************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 Opt 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) 1.99992 -14.33957 2 N 1 S Val( 2S) 1.78080 -0.81793 3 N 1 S Ryd( 3S) 0.00058 1.04906 4 N 1 px Val( 2p) 1.31600 -0.33554 5 N 1 px Ryd( 3p) 0.00100 0.84123 6 N 1 py Val( 2p) 1.31600 -0.33554 7 N 1 py Ryd( 3p) 0.00100 0.84123 8 N 1 pz Val( 2p) 1.62708 -0.33262 9 N 1 pz Ryd( 3p) 0.00120 0.68404 10 N 1 dxy Ryd( 3d) 0.00135 1.64452 11 N 1 dxz Ryd( 3d) 0.00374 1.65380 12 N 1 dyz Ryd( 3d) 0.00374 1.65380 13 N 1 dx2y2 Ryd( 3d) 0.00135 1.64452 14 N 1 dz2 Ryd( 3d) 0.00297 1.63222 15 I 2 S Val( 5S) 1.91739 -0.65486 16 I 2 S Ryd( 6S) 0.00071 9.64162 17 I 2 px Val( 5p) 1.98874 -0.29519 18 I 2 px Ryd( 6p) 0.00174 0.41324 19 I 2 py Val( 5p) 0.93623 -0.24272 20 I 2 py Ryd( 6p) 0.00373 0.48233 21 I 2 pz Val( 5p) 1.79706 -0.28069 22 I 2 pz Ryd( 6p) 0.00216 0.38484 23 I 3 S Val( 5S) 1.91739 -0.65488 24 I 3 S Ryd( 6S) 0.00071 9.64161 25 I 3 px Val( 5p) 1.19936 -0.25585 26 I 3 px Ryd( 6p) 0.00323 0.46501 27 I 3 py Val( 5p) 1.72561 -0.28212 28 I 3 py Ryd( 6p) 0.00224 0.43039 29 I 3 pz Val( 5p) 1.79706 -0.28069 30 I 3 pz Ryd( 6p) 0.00216 0.38486 31 I 4 S Val( 5S) 1.91739 -0.65488 32 I 4 S Ryd( 6S) 0.00071 9.64161 33 I 4 px Val( 5p) 1.19936 -0.25585 34 I 4 px Ryd( 6p) 0.00323 0.46501 35 I 4 py Val( 5p) 1.72561 -0.28212 36 I 4 py Ryd( 6p) 0.00224 0.43039 37 I 4 pz Val( 5p) 1.79706 -0.28069 38 I 4 pz Ryd( 6p) 0.00216 0.38486 [138 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.05671 1.99992 6.03987 0.01692 8.05671 I 2 0.35224 46.00000 6.63942 0.00834 52.64776 I 3 0.35224 46.00000 6.63942 0.00834 52.64776 I 4 0.35224 46.00000 6.63942 0.00834 52.64776 ======================================================================= * Total * 0.00000 139.99992 25.95814 0.04194 166.00000 Natural Population -------------------------------------------------------- Effective Core 138.00000 Core 1.99992 ( 99.9959% of 2) Valence 25.95814 ( 99.8390% of 26) Natural Minimal Basis 165.95806 ( 99.9747% of 166) Natural Rydberg Basis 0.04194 ( 0.0253% of 166) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.78)2p( 4.26)3d( 0.01) I 2 [core]5S( 1.92)5p( 4.72)6p( 0.01) I 3 [core]5S( 1.92)5p( 4.72)6p( 0.01) I 4 [core]5S( 1.92)5p( 4.72)6p( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 165.88769 0.11231 1 3 0 10 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 138.00000 Core 1.99992 ( 99.996% of 2) Valence Lewis 25.88777 ( 99.568% of 26) ================== ============================ Total Lewis 165.88769 ( 99.932% of 166) ----------------------------------------------------- Valence non-Lewis 0.09777 ( 0.059% of 166) Rydberg non-Lewis 0.01454 ( 0.009% of 166) ================== ============================ Total non-Lewis 0.11231 ( 0.068% of 166) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99712) BD ( 1) N 1 - I 2 ( 67.10%) 0.8191* N 1 s( 12.31%)p 7.10( 87.48%)d 0.02( 0.21%) 0.0000 0.3509 0.0011 0.0000 0.0000 0.8152 0.0025 -0.4583 0.0095 0.0000 0.0000 -0.0417 -0.0179 0.0078 ( 32.90%) 0.5736* I 2 s( 5.71%)p16.51( 94.29%) 0.2372 0.0292 0.0000 0.0000 -0.8907 0.0693 0.3787 -0.0366 2. (1.99712) BD ( 1) N 1 - I 3 ( 67.10%) 0.8191* N 1 s( 12.31%)p 7.10( 87.48%)d 0.02( 0.21%) 0.0000 0.3509 0.0011 0.7060 0.0022 -0.4076 -0.0013 -0.4583 0.0095 -0.0155 -0.0361 0.0208 0.0089 0.0078 ( 32.90%) 0.5736* I 3 s( 5.71%)p16.51( 94.29%) 0.2372 0.0292 -0.7714 0.0600 0.4453 -0.0347 0.3787 -0.0366 3. (1.99712) BD ( 1) N 1 - I 4 ( 67.10%) 0.8191* N 1 s( 12.31%)p 7.10( 87.48%)d 0.02( 0.21%) 0.0000 -0.3509 -0.0011 0.7060 0.0022 0.4076 0.0013 0.4583 -0.0095 -0.0155 -0.0361 -0.0208 -0.0089 -0.0078 ( 32.90%) 0.5736* I 4 s( 5.71%)p16.51( 94.29%) -0.2372 -0.0292 -0.7714 0.0600 -0.4453 0.0347 -0.3787 0.0366 4. (1.99992) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99862) LP ( 1) N 1 s( 62.98%)p 0.59( 36.90%)d 0.00( 0.11%) 0.0000 0.7936 0.0000 0.0000 0.0000 0.0000 0.0000 0.6073 0.0131 0.0000 0.0000 0.0000 0.0000 -0.0338 6. (1.99967) LP ( 1) I 2 s( 59.61%)p 0.68( 40.39%) 0.7720 -0.0022 0.0000 0.0000 -0.0643 -0.0144 -0.6321 -0.0024 7. (1.98913) LP ( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 0.0141 0.0000 0.0000 0.0000 0.0000 8. (1.97713) LP ( 3) I 2 s( 34.76%)p 1.88( 65.24%) 0.5896 -0.0007 0.0000 0.0000 0.4437 0.0030 0.6748 0.0104 9. (1.99967) LP ( 1) I 3 s( 59.61%)p 0.68( 40.39%) 0.7720 -0.0022 -0.0557 -0.0124 0.0322 0.0072 -0.6321 -0.0024 10. (1.98913) LP ( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.0070 0.8659 0.0122 0.0000 0.0000 11. (1.97713) LP ( 3) I 3 s( 34.76%)p 1.88( 65.24%) 0.5896 -0.0007 0.3843 0.0026 -0.2219 -0.0015 0.6748 0.0104 12. (1.99967) LP ( 1) I 4 s( 59.61%)p 0.68( 40.39%) 0.7720 -0.0022 0.0557 0.0124 0.0322 0.0072 -0.6321 -0.0024 13. (1.98913) LP ( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 -0.0070 0.8659 0.0122 0.0000 0.0000 14. (1.97713) LP ( 3) I 4 s( 34.76%)p 1.88( 65.24%) 0.5896 -0.0007 -0.3843 -0.0026 -0.2219 -0.0015 0.6748 0.0104 15. (0.00142) RY*( 1) N 1 s( 0.00%)p 1.00( 60.31%)d 0.66( 39.69%) 0.0000 0.0000 0.0000 -0.0168 0.7764 0.0000 0.0000 0.0000 0.0000 -0.6299 -0.0112 0.0000 0.0000 0.0000 16. (0.00142) RY*( 2) N 1 s( 0.00%)p 1.00( 60.31%)d 0.66( 39.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0168 0.7764 0.0000 0.0000 0.0000 0.0000 -0.0112 -0.6299 0.0000 17. (0.00093) RY*( 3) N 1 s( 58.15%)p 0.04( 2.49%)d 0.68( 39.36%) 0.0000 -0.0094 0.7625 0.0000 0.0000 0.0000 0.0000 -0.0192 -0.1565 0.0000 0.0000 0.0000 0.0000 -0.6274 18. (0.00058) RY*( 4) N 1 s( 0.00%)p 1.00( 17.75%)d 4.63( 82.25%) 0.0000 0.0000 0.0000 0.0272 -0.4204 0.0000 0.0000 0.0000 0.0000 -0.5319 0.7346 0.0000 0.0000 0.0000 19. (0.00058) RY*( 5) N 1 s( 0.00%)p 1.00( 17.75%)d 4.63( 82.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0272 0.4204 0.0000 0.0000 0.0000 0.0000 -0.7346 0.5319 0.0000 20. (0.00049) RY*( 6) N 1 s( 7.78%)p11.73( 91.22%)d 0.13( 1.00%) 0.0000 -0.0179 0.2783 0.0000 0.0000 0.0000 0.0000 0.0083 0.9551 0.0000 0.0000 0.0000 0.0000 0.1000 21. (0.00018) RY*( 7) N 1 s( 0.00%)p 1.00( 22.25%)d 3.49( 77.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0455 0.4695 0.0000 0.0000 0.0000 0.0000 0.6765 0.5655 0.0000 22. (0.00018) RY*( 8) N 1 s( 0.00%)p 1.00( 22.25%)d 3.49( 77.75%) 0.0000 0.0000 0.0000 0.0455 0.4695 0.0000 0.0000 0.0000 0.0000 0.5655 0.6765 0.0000 0.0000 0.0000 23. (0.00001) RY*( 9) N 1 s( 34.15%)p 0.19( 6.35%)d 1.74( 59.50%) 24. (0.00135) RY*( 1) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0141 0.9999 0.0000 0.0000 0.0000 0.0000 25. (0.00099) RY*( 2) I 2 s( 8.78%)p10.39( 91.22%) 0.0013 0.2963 0.0000 0.0000 -0.0159 0.1925 -0.0058 0.9354 26. (0.00056) RY*( 3) I 2 s( 26.29%)p 2.80( 73.71%) -0.0096 0.5127 0.0000 0.0000 0.0731 0.7908 -0.0377 -0.3241 27. (0.00002) RY*( 4) I 2 s( 64.85%)p 0.54( 35.15%) 28. (0.00135) RY*( 1) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0070 0.5000 -0.0122 0.8659 0.0000 0.0000 29. (0.00099) RY*( 2) I 3 s( 8.78%)p10.39( 91.22%) 0.0013 0.2963 -0.0137 0.1667 0.0079 -0.0962 -0.0058 0.9354 30. (0.00056) RY*( 3) I 3 s( 26.29%)p 2.80( 73.71%) -0.0096 0.5127 0.0633 0.6848 -0.0366 -0.3954 -0.0377 -0.3241 31. (0.00002) RY*( 4) I 3 s( 64.85%)p 0.54( 35.15%) 32. (0.00135) RY*( 1) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0070 -0.5000 -0.0122 0.8659 0.0000 0.0000 33. (0.00099) RY*( 2) I 4 s( 8.78%)p10.39( 91.22%) 0.0013 0.2963 0.0137 -0.1667 0.0079 -0.0962 -0.0058 0.9354 34. (0.00056) RY*( 3) I 4 s( 26.29%)p 2.80( 73.71%) -0.0096 0.5127 -0.0633 -0.6848 -0.0366 -0.3954 -0.0377 -0.3241 35. (0.00002) RY*( 4) I 4 s( 64.85%)p 0.54( 35.15%) 36. (0.03259) BD*( 1) N 1 - I 2 ( 32.90%) 0.5736* N 1 s( 12.31%)p 7.10( 87.48%)d 0.02( 0.21%) 0.0000 -0.3509 -0.0011 0.0000 0.0000 -0.8152 -0.0025 0.4583 -0.0095 0.0000 0.0000 0.0417 0.0179 -0.0078 ( 67.10%) -0.8191* I 2 s( 5.71%)p16.51( 94.29%) -0.2372 -0.0292 0.0000 0.0000 0.8907 -0.0693 -0.3787 0.0366 37. (0.03259) BD*( 1) N 1 - I 3 ( 32.90%) 0.5736* N 1 s( 12.31%)p 7.10( 87.48%)d 0.02( 0.21%) 0.0000 -0.3509 -0.0011 -0.7060 -0.0022 0.4076 0.0013 0.4583 -0.0095 0.0155 0.0361 -0.0208 -0.0089 -0.0078 ( 67.10%) -0.8191* I 3 s( 5.71%)p16.51( 94.29%) -0.2372 -0.0292 0.7714 -0.0600 -0.4453 0.0347 -0.3787 0.0366 38. (0.03259) BD*( 1) N 1 - I 4 ( 32.90%) 0.5736* N 1 s( 12.31%)p 7.10( 87.48%)d 0.02( 0.21%) 0.0000 0.3509 0.0011 -0.7060 -0.0022 -0.4076 -0.0013 -0.4583 0.0095 0.0155 0.0361 0.0208 0.0089 0.0078 ( 67.10%) -0.8191* I 4 s( 5.71%)p16.51( 94.29%) 0.2372 0.0292 0.7714 -0.0600 0.4453 -0.0347 0.3787 -0.0366 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - I 2 113.0 90.0 118.8 90.0 5.8 -- -- -- 2. BD ( 1) N 1 - I 3 113.0 330.0 118.8 330.0 5.8 -- -- -- 3. BD ( 1) N 1 - I 4 113.0 210.0 118.8 210.0 5.8 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 6. LP ( 1) I 2 -- -- 172.9 270.0 -- -- -- -- 7. LP ( 2) I 2 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 3) I 2 -- -- 33.1 90.0 -- -- -- -- 9. LP ( 1) I 3 -- -- 172.9 150.0 -- -- -- -- 10. LP ( 2) I 3 -- -- 90.0 60.0 -- -- -- -- 11. LP ( 3) I 3 -- -- 33.1 330.0 -- -- -- -- 12. LP ( 1) I 4 -- -- 172.9 30.0 -- -- -- -- 13. LP ( 2) I 4 -- -- 90.0 120.0 -- -- -- -- 14. LP ( 3) I 4 -- -- 33.1 210.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 7. LP ( 2) I 2 / 15. RY*( 1) N 1 0.61 1.36 0.026 7. LP ( 2) I 2 / 37. BD*( 1) N 1 - I 3 0.61 0.27 0.011 7. LP ( 2) I 2 / 38. BD*( 1) N 1 - I 4 0.61 0.27 0.011 8. LP ( 3) I 2 / 37. BD*( 1) N 1 - I 3 1.68 0.39 0.023 8. LP ( 3) I 2 / 38. BD*( 1) N 1 - I 4 1.68 0.39 0.023 10. LP ( 2) I 3 / 36. BD*( 1) N 1 - I 2 0.60 0.27 0.011 10. LP ( 2) I 3 / 38. BD*( 1) N 1 - I 4 0.61 0.27 0.011 11. LP ( 3) I 3 / 36. BD*( 1) N 1 - I 2 1.68 0.39 0.023 11. LP ( 3) I 3 / 38. BD*( 1) N 1 - I 4 1.68 0.39 0.023 13. LP ( 2) I 4 / 36. BD*( 1) N 1 - I 2 0.60 0.27 0.011 13. LP ( 2) I 4 / 37. BD*( 1) N 1 - I 3 0.61 0.27 0.011 14. LP ( 3) I 4 / 36. BD*( 1) N 1 - I 2 1.68 0.39 0.023 14. LP ( 3) I 4 / 37. BD*( 1) N 1 - I 3 1.68 0.39 0.023 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (I3N) 1. BD ( 1) N 1 - I 2 1.99712 -0.58733 2. BD ( 1) N 1 - I 3 1.99712 -0.58734 3. BD ( 1) N 1 - I 4 1.99712 -0.58734 4. CR ( 1) N 1 1.99992 -14.33947 5. LP ( 1) N 1 1.99862 -0.59319 6. LP ( 1) I 2 1.99967 -0.52426 7. LP ( 2) I 2 1.98913 -0.29534 15(v),37(v),38(v) 8. LP ( 3) I 2 1.97713 -0.41782 37(v),38(v) 9. LP ( 1) I 3 1.99967 -0.52430 10. LP ( 2) I 3 1.98913 -0.29540 38(v),36(v) 11. LP ( 3) I 3 1.97713 -0.41780 38(v),36(v) 12. LP ( 1) I 4 1.99967 -0.52430 13. LP ( 2) I 4 1.98913 -0.29540 37(v),36(v) 14. LP ( 3) I 4 1.97713 -0.41780 37(v),36(v) 15. RY*( 1) N 1 0.00142 1.06769 16. RY*( 2) N 1 0.00142 1.06769 17. RY*( 3) N 1 0.00093 1.20409 18. RY*( 4) N 1 0.00058 1.45553 19. RY*( 5) N 1 0.00058 1.45553 20. RY*( 6) N 1 0.00049 0.72302 21. RY*( 7) N 1 0.00018 1.61812 22. RY*( 8) N 1 0.00018 1.61813 23. RY*( 9) N 1 0.00001 1.44064 24. RY*( 1) I 2 0.00135 0.41339 25. RY*( 2) I 2 0.00099 1.21815 26. RY*( 3) I 2 0.00056 3.56620 27. RY*( 4) I 2 0.00002 5.69257 28. RY*( 1) I 3 0.00135 0.41325 29. RY*( 2) I 3 0.00099 1.21812 30. RY*( 3) I 3 0.00056 3.56615 31. RY*( 4) I 3 0.00002 5.69264 32. RY*( 1) I 4 0.00135 0.41325 33. RY*( 2) I 4 0.00099 1.21812 34. RY*( 3) I 4 0.00056 3.56615 35. RY*( 4) I 4 0.00002 5.69264 36. BD*( 1) N 1 - I 2 0.03259 -0.02850 37. BD*( 1) N 1 - I 3 0.03259 -0.02851 38. BD*( 1) N 1 - I 4 0.03259 -0.02851 ------------------------------- Total Lewis 165.88769 ( 99.9323%) Valence non-Lewis 0.09777 ( 0.0589%) Rydberg non-Lewis 0.01454 ( 0.0088%) ------------------------------- Total unit 1 166.00000 (100.0000%) Charge unit 1 0.00000 3 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 0.000000487 0.013551685 2 53 0.000002260 0.065002717 -0.004517797 3 53 0.056287432 -0.032503559 -0.004516944 4 53 -0.056289692 -0.032499645 -0.004516944 ------------------------------------------------------------------- Cartesian Forces: Max 0.065002717 RMS 0.032812257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061604223 RMS 0.052758303 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16708 R2 0.00000 0.16708 R3 0.00000 0.00000 0.16708 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.09758 0.16708 0.16708 0.16708 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-8.23478211D-02 EMin= 9.75772817D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.576 Iteration 1 RMS(Cart)= 0.18211150 RMS(Int)= 0.01005239 Iteration 2 RMS(Cart)= 0.00778697 RMS(Int)= 0.00759717 Iteration 3 RMS(Cart)= 0.00019320 RMS(Int)= 0.00759634 Iteration 4 RMS(Cart)= 0.00000332 RMS(Int)= 0.00759634 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00759634 ClnCor: largest displacement from symmetrization is 6.94D-02 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.83614 0.06160 0.00000 0.14235 0.13137 3.96752 R2 3.83614 0.06160 0.00000 0.14234 0.13137 3.96752 R3 3.83614 0.06160 0.00000 0.14234 0.13137 3.96752 A1 1.84542 0.01159 0.00000 0.07620 0.08594 1.93137 A2 1.84542 0.04994 0.00000 0.10749 0.08594 1.93137 A3 1.84542 0.04993 0.00000 0.10747 0.08594 1.93137 D1 1.95207 0.05457 0.00000 0.17481 0.19529 2.14735 Item Value Threshold Converged? Maximum Force 0.061604 0.000450 NO RMS Force 0.052758 0.000300 NO Maximum Displacement 0.236210 0.001800 NO RMS Displacement 0.177263 0.001200 NO Predicted change in Energy=-3.737569D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000001 0.016663 2 53 0 0.018374 1.993766 -0.641016 3 53 0 1.717464 -1.012794 -0.641016 4 53 0 -1.735838 -0.980969 -0.641016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.099519 0.000000 3 I 2.099519 3.453449 0.000000 4 I 2.099519 3.453449 3.453449 0.000000 Stoichiometry I3N Framework group C3V[C3(N),3SGV(I)] Deg. of freedom 2 Full point group C3V NOp 6 Omega: Change in point group or standard orientation. Old FWG=C03 [C3(N1),X(I3)] New FWG=C03V [C3(N1),3SGV(I1)] 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 0.629946 2 53 0 0.000000 1.993850 -0.027733 3 53 0 1.726724 -0.996925 -0.027733 4 53 0 -1.726724 -0.996925 -0.027733 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6627324 0.6627324 0.3339244 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 25 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 24 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 59.5759301057 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 8.03D-02 NBF= 24 14 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 24 14 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "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) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.05D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. 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) = -88.8033890015 A.U. after 14 cycles NFock= 14 Conv=0.73D-08 -V/T= 2.3891 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.010417819 2 53 0.000208924 0.022669997 -0.003472606 3 53 0.019528332 -0.011515932 -0.003472606 4 53 -0.019737255 -0.011154065 -0.003472606 ------------------------------------------------------------------- Cartesian Forces: Max 0.022669997 RMS 0.011855467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022617730 RMS 0.015994366 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.72D-02 DEPred=-3.74D-02 R= 7.27D-01 TightC=F SS= 1.41D+00 RLast= 3.35D-01 DXNew= 5.0454D-01 1.0043D+00 Trust test= 7.27D-01 RLast= 3.35D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18096 R2 0.01387 0.18095 R3 0.01387 0.01387 0.18095 A1 -0.01992 -0.01992 -0.01992 0.22128 A2 0.01862 0.01861 0.01861 -0.01811 0.27368 A3 0.01860 0.01859 0.01859 -0.01811 0.02366 D1 0.05163 0.05162 0.05162 0.01373 0.05606 A3 D1 A3 0.27364 D1 0.05604 0.05976 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.10172 0.16708 0.16708 0.19600 0.25000 Eigenvalues --- 0.36359 RFO step: Lambda=-2.53964525D-03 EMin= 1.01723914D-01 Quartic linear search produced a step of 0.64127. Iteration 1 RMS(Cart)= 0.10773042 RMS(Int)= 0.00472684 Iteration 2 RMS(Cart)= 0.00139357 RMS(Int)= 0.00455171 Iteration 3 RMS(Cart)= 0.00001287 RMS(Int)= 0.00455171 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00455171 ClnCor: largest displacement from symmetrization is 4.73D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96752 0.02262 0.08425 0.05615 0.15380 4.12131 R2 3.96752 0.02262 0.08425 0.05616 0.15380 4.12131 R3 3.96752 0.02262 0.08425 0.05616 0.15380 4.12131 A1 1.93137 0.00086 0.05511 0.00226 0.02044 1.95181 A2 1.93137 0.00766 0.05511 -0.04703 0.02044 1.95181 A3 1.93137 0.00766 0.05511 -0.04700 0.02044 1.95181 D1 2.14735 0.01174 0.12523 -0.06246 0.05698 2.20433 Item Value Threshold Converged? Maximum Force 0.022618 0.000450 NO RMS Force 0.015994 0.000300 NO Maximum Displacement 0.173509 0.001800 NO RMS Displacement 0.114296 0.001200 NO Predicted change in Energy=-2.111802D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000001 0.002759 2 53 0 0.019220 2.085583 -0.634679 3 53 0 1.796557 -1.059436 -0.634679 4 53 0 -1.815777 -1.026145 -0.634679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.180906 0.000000 3 I 2.180906 3.612488 0.000000 4 I 2.180906 3.612488 3.612488 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 0.610559 2 53 0 0.000000 2.085671 -0.026880 3 53 0 1.806244 -1.042835 -0.026880 4 53 0 -1.806244 -1.042835 -0.026880 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6063210 0.6063210 0.3051698 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 57.2016054227 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 8.51D-02 NBF= 24 14 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 24 14 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "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) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.05D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. 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) = -88.8084211601 A.U. after 16 cycles NFock= 16 Conv=0.30D-09 -V/T= 2.3932 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.003801239 2 53 -0.000008344 -0.000905447 -0.001267080 3 53 -0.000779968 0.000459950 -0.001267080 4 53 0.000788312 0.000445497 -0.001267080 ------------------------------------------------------------------- Cartesian Forces: Max 0.003801239 RMS 0.001345536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004868555 RMS 0.002423714 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.03D-03 DEPred=-2.11D-03 R= 2.38D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 8.4853D-01 8.2411D-01 Trust test= 2.38D+00 RLast= 2.75D-01 DXMaxT set to 8.24D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15807 R2 -0.00901 0.15807 R3 -0.00901 -0.00901 0.15807 A1 -0.00930 -0.00930 -0.00930 0.22241 A2 0.00558 0.00557 0.00557 -0.01124 0.26696 A3 0.00558 0.00558 0.00558 -0.01124 0.01695 D1 0.02698 0.02698 0.02698 0.02264 0.04215 A3 D1 A3 0.26694 D1 0.04215 0.03465 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09509 0.15948 0.16708 0.16708 0.25000 Eigenvalues --- 0.29123 RFO step: Lambda=-2.07620643D-04 EMin= 9.50903769D-02 Quartic linear search produced a step of -0.06266. Iteration 1 RMS(Cart)= 0.02068688 RMS(Int)= 0.00032300 Iteration 2 RMS(Cart)= 0.00029987 RMS(Int)= 0.00016990 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00016990 ClnCor: largest displacement from symmetrization is 1.19D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12131 -0.00050 -0.00964 0.01148 0.00149 4.12281 R2 4.12131 -0.00050 -0.00964 0.01147 0.00149 4.12281 R3 4.12131 -0.00050 -0.00964 0.01147 0.00149 4.12281 A1 1.95181 -0.00023 -0.00128 -0.01204 -0.01290 1.93890 A2 1.95181 -0.00288 -0.00128 -0.01103 -0.01290 1.93890 A3 1.95181 -0.00288 -0.00128 -0.01103 -0.01290 1.93890 D1 2.20433 -0.00487 -0.00357 -0.03354 -0.03657 2.16776 Item Value Threshold Converged? Maximum Force 0.004869 0.000450 NO RMS Force 0.002424 0.000300 NO Maximum Displacement 0.041666 0.001800 NO RMS Displacement 0.020964 0.001200 NO Predicted change in Energy=-1.215687D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000001 0.024808 2 53 0 0.019143 2.077186 -0.642068 3 53 0 1.789324 -1.055171 -0.642068 4 53 0 -1.808467 -1.022014 -0.642068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.181695 0.000000 3 I 2.181695 3.597944 0.000000 4 I 2.181695 3.597944 3.597944 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 0.638755 2 53 0 0.000000 2.077274 -0.028121 3 53 0 1.798972 -1.038637 -0.028121 4 53 0 -1.798972 -1.038637 -0.028121 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6108168 0.6108168 0.3076418 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 57.2757464101 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 8.47D-02 NBF= 24 14 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 24 14 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "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) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.05D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. 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) = -88.8085778911 A.U. after 13 cycles NFock= 13 Conv=0.33D-09 -V/T= 2.3932 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.001130046 2 53 0.000000916 0.000099361 -0.000376682 3 53 0.000085592 -0.000050474 -0.000376682 4 53 -0.000086507 -0.000048888 -0.000376682 ------------------------------------------------------------------- Cartesian Forces: Max 0.001130046 RMS 0.000379944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001064327 RMS 0.000556719 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.57D-04 DEPred=-1.22D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 4.29D-02 DXNew= 1.3860D+00 1.2880D-01 Trust test= 1.29D+00 RLast= 4.29D-02 DXMaxT set to 8.24D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15749 R2 -0.00959 0.15749 R3 -0.00959 -0.00959 0.15749 A1 -0.01386 -0.01387 -0.01387 0.17325 A2 0.00117 0.00117 0.00117 -0.07749 0.19466 A3 0.00117 0.00117 0.00117 -0.07750 -0.05534 D1 0.02899 0.02899 0.02899 -0.00372 0.03883 A3 D1 A3 0.19466 D1 0.03883 0.08149 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08095 0.15347 0.16708 0.16708 0.25000 Eigenvalues --- 0.26474 RFO step: Lambda=-3.83277519D-06 EMin= 8.09523128D-02 Quartic linear search produced a step of 0.28465. Iteration 1 RMS(Cart)= 0.00627727 RMS(Int)= 0.00008450 Iteration 2 RMS(Cart)= 0.00003447 RMS(Int)= 0.00007930 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007930 ClnCor: largest displacement from symmetrization is 1.39D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12281 0.00021 0.00042 0.00317 0.00363 4.12644 R2 4.12281 0.00021 0.00042 0.00317 0.00363 4.12644 R3 4.12281 0.00021 0.00042 0.00317 0.00363 4.12644 A1 1.93890 -0.00007 -0.00367 -0.00031 -0.00421 1.93470 A2 1.93890 -0.00067 -0.00367 -0.00051 -0.00421 1.93470 A3 1.93890 -0.00067 -0.00367 -0.00051 -0.00421 1.93470 D1 2.16776 -0.00106 -0.01041 -0.00114 -0.01148 2.15628 Item Value Threshold Converged? Maximum Force 0.001064 0.000450 NO RMS Force 0.000557 0.000300 NO Maximum Displacement 0.014007 0.001800 NO RMS Displacement 0.006281 0.001200 NO Predicted change in Energy=-1.059544D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000001 0.032221 2 53 0 0.019132 2.076013 -0.644534 3 53 0 1.788313 -1.054574 -0.644534 4 53 0 -1.807445 -1.021436 -0.644534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183618 0.000000 3 I 2.183618 3.595911 0.000000 4 I 2.183618 3.595911 3.595911 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 0.648217 2 53 0 0.000000 2.076100 -0.028538 3 53 0 1.797955 -1.038050 -0.028538 4 53 0 -1.797955 -1.038050 -0.028538 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6113702 0.6113702 0.3079898 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 57.2565641568 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 8.47D-02 NBF= 24 14 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 24 14 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "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) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=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. Defaulting to unpruned grid for atomic number 53. 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) = -88.8085885061 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.3932 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000063364 2 53 0.000000594 0.000064444 -0.000021121 3 53 0.000055514 -0.000032737 -0.000021121 4 53 -0.000056108 -0.000031708 -0.000021121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064444 RMS 0.000038529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067820 RMS 0.000044399 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.06D-05 DEPred=-1.06D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-02 DXNew= 1.3860D+00 4.4945D-02 Trust test= 1.00D+00 RLast= 1.50D-02 DXMaxT set to 8.24D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15612 R2 -0.01096 0.15612 R3 -0.01096 -0.01096 0.15612 A1 -0.00083 -0.00083 -0.00083 0.16860 A2 0.01134 0.01134 0.01134 -0.07941 0.19734 A3 0.01135 0.01135 0.01135 -0.07941 -0.05266 D1 0.02212 0.02212 0.02212 0.00146 0.04529 A3 D1 A3 0.19734 D1 0.04530 0.07998 ITU= 1 1 1 1 0 Eigenvalues --- 0.07802 0.15509 0.16708 0.16708 0.25000 Eigenvalues --- 0.27195 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-3.95862150D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03786 -0.03786 Iteration 1 RMS(Cart)= 0.00033513 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000080 ClnCor: largest displacement from symmetrization is 3.02D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12644 0.00007 0.00014 0.00044 0.00058 4.12702 R2 4.12644 0.00007 0.00014 0.00044 0.00058 4.12702 R3 4.12644 0.00007 0.00014 0.00044 0.00058 4.12702 A1 1.93470 0.00000 -0.00016 0.00004 -0.00012 1.93458 A2 1.93470 0.00000 -0.00016 0.00004 -0.00012 1.93458 A3 1.93470 0.00000 -0.00016 0.00004 -0.00012 1.93458 D1 2.15628 0.00000 -0.00043 0.00012 -0.00032 2.15597 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.000497 0.001800 YES RMS Displacement 0.000335 0.001200 YES Predicted change in Energy=-5.871476D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1836 -DE/DX = 0.0001 ! ! R2 R(1,3) 2.1836 -DE/DX = 0.0001 ! ! R3 R(1,4) 2.1836 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 110.8499 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.8499 -DE/DX = 0.0 ! ! A3 A(3,1,4) 110.8499 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 123.5459 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000001 0.032221 2 53 0 0.019132 2.076013 -0.644534 3 53 0 1.788313 -1.054574 -0.644534 4 53 0 -1.807445 -1.021436 -0.644534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183618 0.000000 3 I 2.183618 3.595911 0.000000 4 I 2.183618 3.595911 3.595911 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 0.648217 2 53 0 0.000000 2.076100 -0.028538 3 53 0 1.797955 -1.038050 -0.028538 4 53 0 -1.797955 -1.038050 -0.028538 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6113702 0.6113702 0.3079898 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.47087 -0.87773 -0.70076 -0.70076 -0.63511 Alpha occ. eigenvalues -- -0.42277 -0.42277 -0.37574 -0.30236 -0.30236 Alpha occ. eigenvalues -- -0.28095 -0.28095 -0.26769 -0.25776 Alpha virt. eigenvalues -- -0.16901 -0.09067 -0.09067 0.34122 0.34666 Alpha virt. eigenvalues -- 0.34666 0.36521 0.36521 0.36914 0.40342 Alpha virt. eigenvalues -- 0.40342 0.44568 0.69020 0.78032 0.78032 Alpha virt. eigenvalues -- 0.99455 1.62984 1.62984 1.67663 1.70554 Alpha virt. eigenvalues -- 1.70554 8.59209 10.07991 10.07991 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.47087 -0.87773 -0.70076 -0.70076 -0.63511 1 1 N 1S 0.99528 -0.18760 0.00000 0.00000 -0.11264 2 2S 0.02898 0.38285 0.00000 0.00000 0.24385 3 2PX 0.00000 0.00000 0.00000 0.13189 0.00000 4 2PY 0.00000 0.00000 0.13189 0.00000 0.00000 5 2PZ -0.00177 -0.07464 0.00000 0.00000 0.00050 6 3S -0.01255 0.48005 0.00000 0.00000 0.36329 7 3PX 0.00000 0.00000 0.00000 0.07837 0.00000 8 3PY 0.00000 0.00000 0.07837 0.00000 0.00000 9 3PZ 0.00176 -0.07218 0.00000 0.00000 -0.01436 10 4D 0 0.00015 -0.00961 0.00000 0.00000 -0.00323 11 4D+1 0.00000 0.00000 0.00000 -0.01238 0.00000 12 4D-1 0.00000 0.00000 -0.01238 0.00000 0.00000 13 4D+2 0.00000 0.00000 -0.00961 0.00000 0.00000 14 4D-2 0.00000 0.00000 0.00000 -0.00961 0.00000 15 2 I 1S 0.00010 0.09226 0.31436 0.00000 -0.21107 16 2S 0.00122 0.12301 0.49980 0.00000 -0.35873 17 3PX 0.00000 0.00000 0.00000 0.01548 0.00000 18 3PY -0.00057 -0.06095 -0.03314 0.00000 -0.04814 19 3PZ 0.00010 0.01389 0.00981 0.00000 0.02232 20 4PX 0.00000 0.00000 0.00000 0.00034 0.00000 21 4PY -0.00109 0.00310 -0.01107 0.00000 -0.00986 22 4PZ 0.00033 0.00126 -0.00423 0.00000 0.00883 23 3 I 1S 0.00010 0.09226 -0.15718 0.27225 -0.21107 24 2S 0.00122 0.12301 -0.24990 0.43284 -0.35873 25 3PX -0.00049 -0.05278 0.02105 -0.02098 -0.04169 26 3PY 0.00029 0.03047 0.00332 0.02105 0.02407 27 3PZ 0.00010 0.01389 -0.00491 0.00850 0.02232 28 4PX -0.00094 0.00269 0.00494 -0.00821 -0.00854 29 4PY 0.00055 -0.00155 -0.00251 0.00494 0.00493 30 4PZ 0.00033 0.00126 0.00212 -0.00367 0.00883 31 4 I 1S 0.00010 0.09226 -0.15718 -0.27225 -0.21107 32 2S 0.00122 0.12301 -0.24990 -0.43284 -0.35873 33 3PX 0.00049 0.05278 -0.02105 -0.02098 0.04169 34 3PY 0.00029 0.03047 0.00332 -0.02105 0.02407 35 3PZ 0.00010 0.01389 -0.00491 -0.00850 0.02232 36 4PX 0.00094 -0.00269 -0.00494 -0.00821 0.00854 37 4PY 0.00055 -0.00155 -0.00251 -0.00494 0.00493 38 4PZ 0.00033 0.00126 0.00212 0.00367 0.00883 6 7 8 9 10 (E)--O (E)--O (A1)--O (E)--O (E)--O Eigenvalues -- -0.42277 -0.42277 -0.37574 -0.30236 -0.30236 1 1 N 1S 0.00000 0.00000 -0.04098 0.00000 0.00000 2 2S 0.00000 0.00000 0.10894 0.00000 0.00000 3 2PX 0.41177 0.00000 0.00000 0.00000 -0.09221 4 2PY 0.00000 0.41177 0.00000 -0.09221 0.00000 5 2PZ 0.00000 0.00000 0.40696 0.00000 0.00000 6 3S 0.00000 0.00000 0.12531 0.00000 0.00000 7 3PX 0.32405 0.00000 0.00000 0.00000 -0.06062 8 3PY 0.00000 0.32405 0.00000 -0.06062 0.00000 9 3PZ 0.00000 0.00000 0.32571 0.00000 0.00000 10 4D 0 0.00000 0.00000 -0.02355 0.00000 0.00000 11 4D+1 -0.02422 0.00000 0.00000 0.00000 -0.00184 12 4D-1 0.00000 -0.02422 0.00000 -0.00184 0.00000 13 4D+2 0.00000 -0.00785 0.00000 0.01668 0.00000 14 4D-2 -0.00785 0.00000 0.00000 0.00000 0.01668 15 2 I 1S 0.00000 -0.09258 0.01955 -0.00583 0.00000 16 2S 0.00000 -0.19958 0.04746 -0.00783 0.00000 17 3PX 0.11485 0.00000 0.00000 0.00000 0.38435 18 3PY 0.00000 -0.27960 0.13767 0.03751 0.00000 19 3PZ 0.00000 0.11355 0.15695 -0.25126 0.00000 20 4PX 0.07181 0.00000 0.00000 0.00000 0.34134 21 4PY 0.00000 -0.14644 0.09884 0.01047 0.00000 22 4PZ 0.00000 0.05020 0.13000 -0.20828 0.00000 23 3 I 1S -0.08017 0.04629 0.01955 0.00291 -0.00505 24 2S -0.17284 0.09979 0.04746 0.00391 -0.00678 25 3PX -0.18099 0.17080 0.11922 0.15019 0.12422 26 3PY 0.17080 0.01624 -0.06883 0.29764 0.15019 27 3PZ 0.09833 -0.05677 0.15695 0.12563 -0.21759 28 4PX -0.09187 0.09450 0.08560 0.14327 0.09319 29 4PY 0.09450 0.01725 -0.04942 0.25862 0.14327 30 4PZ 0.04348 -0.02510 0.13000 0.10414 -0.18037 31 4 I 1S 0.08017 0.04629 0.01955 0.00291 0.00505 32 2S 0.17284 0.09979 0.04746 0.00391 0.00678 33 3PX -0.18099 -0.17080 -0.11922 -0.15019 0.12422 34 3PY -0.17080 0.01624 -0.06883 0.29764 -0.15019 35 3PZ -0.09833 -0.05677 0.15695 0.12563 0.21759 36 4PX -0.09187 -0.09450 -0.08560 -0.14327 0.09319 37 4PY -0.09450 0.01725 -0.04942 0.25862 -0.14327 38 4PZ -0.04348 -0.02510 0.13000 0.10414 0.18037 11 12 13 14 15 (E)--O (E)--O (A2)--O (A1)--O (A1)--V Eigenvalues -- -0.28095 -0.28095 -0.26769 -0.25776 -0.16901 1 1 N 1S 0.00000 0.00000 0.00000 -0.06024 -0.07339 2 2S 0.00000 0.00000 0.00000 0.14209 0.13923 3 2PX -0.05503 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.05503 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.30802 -0.38281 6 3S 0.00000 0.00000 0.00000 0.28409 0.52648 7 3PX -0.03475 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.03475 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.25577 -0.36533 10 4D 0 0.00000 0.00000 0.00000 -0.00437 0.01578 11 4D+1 0.01204 0.00000 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.01204 0.00000 0.00000 0.00000 13 4D+2 0.00000 0.00667 0.00000 0.00000 0.00000 14 4D-2 0.00667 0.00000 0.00000 0.00000 0.00000 15 2 I 1S 0.00000 -0.00747 0.00000 -0.00868 -0.03135 16 2S 0.00000 -0.01645 0.00000 -0.00874 -0.07404 17 3PX 0.21462 0.00000 0.35319 0.00000 0.00000 18 3PY 0.00000 0.22831 0.00000 0.08921 0.27052 19 3PZ 0.00000 0.36776 0.00000 -0.28934 0.00001 20 4PX 0.19770 0.00000 0.31375 0.00000 0.00000 21 4PY 0.00000 0.19599 0.00000 0.06548 0.32851 22 4PZ 0.00000 0.32797 0.00000 -0.25934 -0.02125 23 3 I 1S -0.00647 0.00374 0.00000 -0.00868 -0.03135 24 2S -0.01425 0.00823 0.00000 -0.00874 -0.07404 25 3PX 0.22489 -0.00593 -0.17660 0.07726 0.23427 26 3PY -0.00593 0.21804 -0.30587 -0.04461 -0.13526 27 3PZ 0.31849 -0.18388 0.00000 -0.28934 0.00001 28 4PX 0.19642 0.00074 -0.15688 0.05671 0.28450 29 4PY 0.00074 0.19727 -0.27172 -0.03274 -0.16425 30 4PZ 0.28403 -0.16399 0.00000 -0.25934 -0.02125 31 4 I 1S 0.00647 0.00374 0.00000 -0.00868 -0.03135 32 2S 0.01425 0.00823 0.00000 -0.00874 -0.07404 33 3PX 0.22489 0.00593 -0.17660 -0.07726 -0.23427 34 3PY 0.00593 0.21804 0.30587 -0.04461 -0.13526 35 3PZ -0.31849 -0.18388 0.00000 -0.28934 0.00001 36 4PX 0.19642 -0.00074 -0.15688 -0.05671 -0.28450 37 4PY -0.00074 0.19727 0.27172 -0.03274 -0.16425 38 4PZ -0.28403 -0.16399 0.00000 -0.25934 -0.02125 16 17 18 19 20 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- -0.09067 -0.09067 0.34122 0.34666 0.34666 1 1 N 1S 0.00000 0.00000 -0.00646 0.00000 0.00000 2 2S 0.00000 0.00000 0.00985 0.00000 0.00000 3 2PX 0.00000 0.48951 0.00000 0.00000 -0.22055 4 2PY 0.48951 0.00000 0.00000 -0.22055 0.00000 5 2PZ 0.00000 0.00000 0.10055 0.00000 0.00000 6 3S 0.00000 0.00000 0.14477 0.00000 0.00000 7 3PX 0.00000 0.59911 0.00000 0.00000 0.37264 8 3PY 0.59911 0.00000 0.00000 0.37264 0.00000 9 3PZ 0.00000 0.00000 0.10304 0.00000 0.00000 10 4D 0 0.00000 0.00000 -0.01379 0.00000 0.00000 11 4D+1 0.00000 -0.01275 0.00000 0.00000 -0.03102 12 4D-1 -0.01275 0.00000 0.00000 -0.03102 0.00000 13 4D+2 0.00803 0.00000 0.00000 -0.05430 0.00000 14 4D-2 0.00000 0.00803 0.00000 0.00000 -0.05430 15 2 I 1S -0.09762 0.00000 -0.01045 -0.07430 0.00000 16 2S -0.26134 0.00000 -0.01822 -0.20716 0.00000 17 3PX 0.00000 -0.04550 0.00000 0.00000 -0.01710 18 3PY 0.32280 0.00000 0.10898 -1.01209 0.00000 19 3PZ -0.12945 0.00000 0.74290 0.34576 0.00000 20 4PX 0.00000 -0.05262 0.00000 0.00000 0.12773 21 4PY 0.56237 0.00000 -0.06903 1.40213 0.00000 22 4PZ -0.20970 0.00000 -0.72719 -0.42665 0.00000 23 3 I 1S 0.04881 -0.08454 -0.01045 0.03715 -0.06435 24 2S 0.13067 -0.22633 -0.01822 0.10358 -0.17941 25 3PX -0.15948 0.23073 0.09438 0.43084 -0.76334 26 3PY 0.04658 -0.15948 -0.05449 -0.26585 0.43084 27 3PZ 0.06473 -0.11211 0.74290 -0.17288 0.29944 28 4PX -0.26630 0.40862 -0.05978 -0.55183 1.08353 29 4PY 0.10113 -0.26630 0.03452 0.44633 -0.55183 30 4PZ 0.10485 -0.18161 -0.72719 0.21332 -0.36949 31 4 I 1S 0.04881 0.08454 -0.01045 0.03715 0.06435 32 2S 0.13067 0.22633 -0.01822 0.10358 0.17941 33 3PX 0.15948 0.23073 -0.09438 -0.43084 -0.76334 34 3PY 0.04658 0.15948 -0.05449 -0.26585 -0.43084 35 3PZ 0.06473 0.11211 0.74290 -0.17288 -0.29944 36 4PX 0.26630 0.40862 0.05978 0.55183 1.08353 37 4PY 0.10113 0.26630 0.03452 0.44633 0.55183 38 4PZ 0.10485 0.18161 -0.72719 0.21332 0.36949 21 22 23 24 25 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.36521 0.36521 0.36914 0.40342 0.40342 1 1 N 1S 0.00000 0.00000 0.00166 0.00000 0.00000 2 2S 0.00000 0.00000 -0.21798 0.00000 0.00000 3 2PX -0.01690 0.00000 0.00000 0.00000 -0.01647 4 2PY 0.00000 0.01690 0.00000 -0.01647 0.00000 5 2PZ 0.00000 0.00000 0.18594 0.00000 0.00000 6 3S 0.00000 0.00000 0.88454 0.00000 0.00000 7 3PX 0.12110 0.00000 0.00000 0.00000 -0.01405 8 3PY 0.00000 -0.12110 0.00000 -0.01405 0.00000 9 3PZ 0.00000 0.00000 -0.21094 0.00000 0.00000 10 4D 0 0.00000 0.00000 -0.04779 0.00000 0.00000 11 4D+1 -0.00742 0.00000 0.00000 0.00000 -0.00077 12 4D-1 0.00000 0.00742 0.00000 -0.00077 0.00000 13 4D+2 0.00000 -0.00037 0.00000 0.00344 0.00000 14 4D-2 0.00037 0.00000 0.00000 0.00000 0.00344 15 2 I 1S 0.00000 -0.03178 -0.00391 -0.01332 0.00000 16 2S 0.00000 -0.05375 -0.01403 -0.02675 0.00000 17 3PX 1.08381 0.00000 0.00000 0.00000 0.07662 18 3PY 0.00000 -0.03997 -0.74266 -0.37615 0.00000 19 3PZ 0.00000 -0.07355 0.09771 -1.04927 0.00000 20 4PX -1.06766 0.00000 0.00000 0.00000 -0.02099 21 4PY 0.00000 0.13142 0.82203 0.44746 0.00000 22 4PZ 0.00000 0.10359 -0.16011 1.13360 0.00000 23 3 I 1S 0.02752 0.01589 -0.00391 0.00666 -0.01154 24 2S 0.04655 0.02687 -0.01403 0.01337 -0.02316 25 3PX 0.30093 -0.45199 -0.64316 0.19605 -0.26296 26 3PY 0.45199 -0.82285 0.37133 -0.03658 0.19605 27 3PZ 0.06369 0.03677 0.09771 0.52464 -0.90870 28 4PX -0.36548 0.40540 0.71189 -0.20285 0.33035 29 4PY -0.40540 0.83360 -0.41101 0.09612 -0.20285 30 4PZ -0.08971 -0.05179 -0.16011 -0.56680 0.98172 31 4 I 1S -0.02752 0.01589 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0.00000 0.00000 21 4PY 0.00077 -0.00965 0.00000 0.01583 0.00647 22 4PZ 0.00027 -0.00335 0.00000 0.00229 -0.00216 23 3 I 1S 0.00001 -0.00064 0.00022 0.00007 0.00004 24 2S 0.00046 -0.00669 -0.00156 -0.00052 -0.00034 25 3PX -0.00005 0.00079 0.01270 0.00533 0.00445 26 3PY -0.00002 0.00026 0.00533 0.00072 0.00148 27 3PZ 0.00002 -0.00061 0.00258 0.00086 -0.00020 28 4PX 0.00057 -0.00724 0.00775 0.00376 0.00485 29 4PY 0.00019 -0.00241 0.00376 -0.00090 0.00162 30 4PZ 0.00027 -0.00335 0.00172 0.00057 -0.00216 31 4 I 1S 0.00001 -0.00064 0.00022 0.00007 0.00004 32 2S 0.00046 -0.00669 -0.00156 -0.00052 -0.00034 33 3PX -0.00005 0.00079 0.01270 0.00533 0.00445 34 3PY -0.00002 0.00026 0.00533 0.00072 0.00148 35 3PZ 0.00002 -0.00061 0.00258 0.00086 -0.00020 36 4PX 0.00057 -0.00724 0.00775 0.00376 0.00485 37 4PY 0.00019 -0.00241 0.00376 -0.00090 0.00162 38 4PZ 0.00027 -0.00335 0.00172 0.00057 -0.00216 6 7 8 9 10 6 3S 0.91798 7 3PX 0.00000 0.23207 8 3PY 0.00000 0.00000 0.23207 9 3PZ 0.00000 0.00000 0.00000 0.35384 10 4D 0 0.00000 0.00000 0.00000 0.00000 0.00135 11 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 4D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 I 1S -0.00784 0.00000 -0.00244 -0.00009 0.00003 16 2S -0.03229 0.00000 -0.01626 -0.00206 0.00004 17 3PX 0.00000 0.00179 0.00000 0.00000 0.00000 18 3PY 0.00174 0.00000 0.06886 0.02131 -0.00020 19 3PZ -0.00655 0.00000 0.01172 -0.00332 0.00017 20 4PX 0.00000 -0.00222 0.00000 0.00000 0.00000 21 4PY -0.02713 0.00000 0.03377 0.01792 -0.00002 22 4PZ -0.01639 0.00000 0.00630 -0.00968 0.00013 23 3 I 1S -0.00784 -0.00183 -0.00061 -0.00009 0.00003 24 2S -0.03229 -0.01220 -0.00407 -0.00206 0.00004 25 3PX 0.00131 0.03338 0.01872 0.01598 -0.00015 26 3PY 0.00044 0.01872 -0.00016 0.00533 -0.00005 27 3PZ -0.00655 0.00879 0.00293 -0.00332 0.00017 28 4PX -0.02035 0.01391 0.01086 0.01344 -0.00002 29 4PY -0.00678 0.01086 -0.00408 0.00448 -0.00001 30 4PZ -0.01639 0.00472 0.00157 -0.00968 0.00013 31 4 I 1S -0.00784 -0.00183 -0.00061 -0.00009 0.00003 32 2S -0.03229 -0.01220 -0.00407 -0.00206 0.00004 33 3PX 0.00131 0.03338 0.01872 0.01598 -0.00015 34 3PY 0.00044 0.01872 -0.00016 0.00533 -0.00005 35 3PZ -0.00655 0.00879 0.00293 -0.00332 0.00017 36 4PX -0.02035 0.01391 0.01086 0.01344 -0.00002 37 4PY -0.00678 0.01086 -0.00408 0.00448 -0.00001 38 4PZ -0.01639 0.00472 0.00157 -0.00968 0.00013 11 12 13 14 15 11 4D+1 0.00178 12 4D-1 0.00000 0.00178 13 4D+2 0.00000 0.00000 0.00095 14 4D-2 0.00000 0.00000 0.00000 0.00095 15 2 I 1S 0.00000 0.00011 0.00023 0.00000 0.32201 16 2S 0.00000 0.00008 0.00029 0.00000 0.42731 17 3PX 0.00003 0.00000 0.00000 0.00048 0.00000 18 3PY 0.00000 0.00135 0.00081 0.00000 0.00000 19 3PZ 0.00000 0.00004 0.00022 0.00000 0.00000 20 4PX 0.00000 0.00000 0.00000 0.00071 0.00000 21 4PY 0.00000 0.00040 0.00013 0.00000 0.00000 22 4PZ 0.00000 0.00024 0.00008 0.00000 0.00000 23 3 I 1S 0.00008 0.00003 0.00006 0.00018 0.00000 24 2S 0.00006 0.00002 0.00007 0.00022 0.00000 25 3PX 0.00069 0.00033 -0.00004 0.00077 0.00001 26 3PY 0.00033 0.00003 0.00060 -0.00004 -0.00003 27 3PZ 0.00003 0.00001 0.00005 0.00016 0.00000 28 4PX 0.00019 0.00012 0.00004 0.00023 0.00035 29 4PY 0.00012 -0.00002 0.00052 0.00004 -0.00092 30 4PZ 0.00018 0.00006 0.00002 0.00006 0.00000 31 4 I 1S 0.00008 0.00003 0.00006 0.00018 0.00000 32 2S 0.00006 0.00002 0.00007 0.00022 0.00000 33 3PX 0.00069 0.00033 -0.00004 0.00077 0.00001 34 3PY 0.00033 0.00003 0.00060 -0.00004 -0.00003 35 3PZ 0.00003 0.00001 0.00005 0.00016 0.00000 36 4PX 0.00019 0.00012 0.00004 0.00023 0.00035 37 4PY 0.00012 -0.00002 0.00052 0.00004 -0.00092 38 4PZ 0.00018 0.00006 0.00002 0.00006 0.00000 16 17 18 19 20 16 2S 0.87223 17 3PX 0.00000 0.66392 18 3PY 0.00000 0.00000 0.33151 19 3PZ 0.00000 0.00000 0.00000 0.64081 20 4PX 0.00000 0.42416 0.00000 0.00000 0.51839 21 4PY 0.00000 0.00000 0.15388 0.00000 0.00000 22 4PZ 0.00000 0.00000 0.00000 0.39745 0.00000 23 3 I 1S 0.00000 -0.00002 0.00000 0.00000 -0.00063 24 2S 0.00011 -0.00052 0.00010 0.00000 -0.00280 25 3PX 0.00031 -0.00005 -0.00016 0.00000 -0.00058 26 3PY -0.00074 -0.00032 -0.00063 0.00000 -0.00410 27 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 28 4PX 0.00170 -0.00038 -0.00048 0.00000 -0.00056 29 4PY -0.00390 -0.00364 -0.00693 0.00000 -0.01089 30 4PZ 0.00000 0.00000 0.00000 0.00025 0.00000 31 4 I 1S 0.00000 -0.00002 0.00000 0.00000 -0.00063 32 2S 0.00011 -0.00052 0.00010 0.00000 -0.00280 33 3PX 0.00031 -0.00005 -0.00016 0.00000 -0.00058 34 3PY -0.00074 -0.00032 -0.00063 0.00000 -0.00410 35 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 36 4PX 0.00170 -0.00038 -0.00048 0.00000 -0.00056 37 4PY -0.00390 -0.00364 -0.00693 0.00000 -0.01089 38 4PZ 0.00000 0.00000 0.00000 0.00025 0.00000 21 22 23 24 25 21 4PY 0.14850 22 4PZ 0.00000 0.47545 23 3 I 1S 0.00007 0.00000 0.32201 24 2S 0.00060 0.00000 0.42731 0.87223 25 3PX -0.00095 0.00000 0.00000 0.00000 0.41461 26 3PY -0.00580 0.00000 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00025 0.00000 0.00000 0.00000 28 4PX 0.00001 0.00000 0.00000 0.00000 0.22145 29 4PY -0.01480 0.00000 0.00000 0.00000 0.00000 30 4PZ 0.00000 0.00132 0.00000 0.00000 0.00000 31 4 I 1S 0.00007 0.00000 0.00000 0.00000 -0.00002 32 2S 0.00060 0.00000 0.00000 0.00011 -0.00042 33 3PX -0.00095 0.00000 -0.00002 -0.00042 -0.00115 34 3PY -0.00580 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00025 0.00000 0.00000 0.00000 36 4PX 0.00001 0.00000 -0.00057 -0.00220 -0.01160 37 4PY -0.01480 0.00000 0.00000 0.00000 0.00000 38 4PZ 0.00000 0.00132 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PY 0.58081 27 3PZ 0.00000 0.64081 28 4PX 0.00000 0.00000 0.24098 29 4PY 0.35659 0.00000 0.00000 0.42592 30 4PZ 0.00000 0.39745 0.00000 0.00000 0.47545 31 4 I 1S 0.00000 0.00000 -0.00057 0.00000 0.00000 32 2S 0.00000 0.00000 -0.00220 0.00000 0.00000 33 3PX 0.00000 0.00000 -0.01160 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00017 0.00000 35 3PZ 0.00000 0.00001 0.00000 0.00000 0.00025 36 4PX 0.00000 0.00000 -0.02736 0.00000 0.00000 37 4PY 0.00017 0.00000 0.00000 0.00111 0.00000 38 4PZ 0.00000 0.00025 0.00000 0.00000 0.00132 31 32 33 34 35 31 4 I 1S 0.32201 32 2S 0.42731 0.87223 33 3PX 0.00000 0.00000 0.41461 34 3PY 0.00000 0.00000 0.00000 0.58081 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.64081 36 4PX 0.00000 0.00000 0.22145 0.00000 0.00000 37 4PY 0.00000 0.00000 0.00000 0.35659 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.39745 36 37 38 36 4PX 0.24098 37 4PY 0.00000 0.42592 38 4PZ 0.00000 0.00000 0.47545 Gross orbital populations: 1 1 1 N 1S 1.99786 2 2S 0.88676 3 2PX 0.61764 4 2PY 0.61764 5 2PZ 0.78646 6 3S 1.10131 7 3PX 0.54146 8 3PY 0.54146 9 3PZ 0.65115 10 4D 0 0.00176 11 4D+1 0.00515 12 4D-1 0.00515 13 4D+2 0.00540 14 4D-2 0.00540 15 2 I 1S 0.73787 16 2S 1.23567 17 3PX 1.08057 18 3PY 0.59401 19 3PZ 1.04368 20 4PX 0.90043 21 4PY 0.29915 22 4PZ 0.85376 23 3 I 1S 0.73787 24 2S 1.23567 25 3PX 0.71565 26 3PY 0.95893 27 3PZ 1.04368 28 4PX 0.44947 29 4PY 0.75011 30 4PZ 0.85376 31 4 I 1S 0.73787 32 2S 1.23567 33 3PX 0.71565 34 3PY 0.95893 35 3PZ 1.04368 36 4PX 0.44947 37 4PY 0.75011 38 4PZ 0.85376 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.536018 0.076196 0.076196 0.076196 2 I 0.076196 6.778388 -0.054726 -0.054726 3 I 0.076196 -0.054726 6.778388 -0.054726 4 I 0.076196 -0.054726 -0.054726 6.778388 Mulliken charges: 1 1 N -0.764606 2 I 0.254869 3 I 0.254869 4 I 0.254869 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.764606 2 I 0.254869 3 I 0.254869 4 I 0.254869 Electronic spatial extent (au): = 476.2447 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3109 Tot= 1.3109 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5803 YY= -61.5803 ZZ= -68.4377 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2858 YY= 2.2858 ZZ= -4.5716 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 17.0127 ZZZ= -7.7800 XYY= 0.0000 XXY= -17.0127 XXZ= -7.7429 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7429 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -804.5718 YYYY= -804.5718 ZZZZ= -131.6379 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -10.0266 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -268.1906 XXZZ= -171.4924 YYZZ= -171.4924 XXYZ= 10.0266 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.725656415681D+01 E-N=-3.074390644658D+02 KE= 6.374383920950D+01 Symmetry A' KE= 5.774123218651D+01 Symmetry A" KE= 6.002607022995D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.470867 22.065444 2 (A1)--O -0.877730 1.502435 3 (E)--O -0.700758 0.419934 4 (E)--O -0.700758 0.419934 5 (A1)--O -0.635106 0.892994 6 (E)--O -0.422768 0.988468 7 (E)--O -0.422768 0.988468 8 (A1)--O -0.375738 0.986182 9 (E)--O -0.302364 0.505214 10 (E)--O -0.302364 0.505214 11 (E)--O -0.280948 0.532727 12 (E)--O -0.280948 0.532727 13 (A2)--O -0.267693 0.554961 14 (A1)--O -0.257764 0.977218 15 (A1)--V -0.169013 1.206022 16 (E)--V -0.090670 1.376657 17 (E)--V -0.090670 1.376657 18 (A1)--V 0.341222 0.849697 19 (E)--V 0.346659 0.935878 20 (E)--V 0.346659 0.935878 21 (E)--V 0.365214 0.855362 22 (E)--V 0.365214 0.855362 23 (A1)--V 0.369142 0.971826 24 (E)--V 0.403416 0.867175 25 (E)--V 0.403416 0.867175 26 (A2)--V 0.445683 0.886868 27 (A1)--V 0.690198 2.727385 28 (E)--V 0.780316 2.861148 29 (E)--V 0.780316 2.861148 30 (A1)--V 0.994549 3.097984 31 (E)--V 1.629839 2.816453 32 (E)--V 1.629839 2.816453 33 (A1)--V 1.676628 2.862886 34 (E)--V 1.705538 2.961555 35 (E)--V 1.705538 2.961555 36 (A1)--V 8.592090 2.420634 37 (E)--V 10.079909 2.657154 38 (E)--V 10.079909 2.657154 Total kinetic energy from orbitals= 6.374383920950D+01 ******************************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 Opt 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 -14.38228 2 N 1 S Val( 2S) 1.86218 -0.81119 3 N 1 S Ryd( 3S) 0.00132 1.02256 4 N 1 px Val( 2p) 1.24614 -0.31498 5 N 1 px Ryd( 3p) 0.00087 0.80462 6 N 1 py Val( 2p) 1.24614 -0.31498 7 N 1 py Ryd( 3p) 0.00087 0.80462 8 N 1 pz Val( 2p) 1.47504 -0.30505 9 N 1 pz Ryd( 3p) 0.00064 0.67036 10 N 1 dxy Ryd( 3d) 0.00102 1.65395 11 N 1 dxz Ryd( 3d) 0.00188 1.65360 12 N 1 dyz Ryd( 3d) 0.00188 1.65360 13 N 1 dx2y2 Ryd( 3d) 0.00102 1.65395 14 N 1 dz2 Ryd( 3d) 0.00135 1.65932 15 I 2 S Val( 5S) 1.94407 -0.66384 16 I 2 S Ryd( 6S) 0.00026 9.44904 17 I 2 px Val( 5p) 1.98220 -0.29146 18 I 2 px Ryd( 6p) 0.00080 0.41282 19 I 2 py Val( 5p) 0.89746 -0.24872 20 I 2 py Ryd( 6p) 0.00261 0.45035 21 I 2 pz Val( 5p) 1.89167 -0.28441 22 I 2 pz Ryd( 6p) 0.00084 0.38765 23 I 3 S Val( 5S) 1.94407 -0.66384 24 I 3 S Ryd( 6S) 0.00026 9.44904 25 I 3 px Val( 5p) 1.16865 -0.25940 26 I 3 px Ryd( 6p) 0.00216 0.44097 27 I 3 py Val( 5p) 1.71102 -0.28078 28 I 3 py Ryd( 6p) 0.00125 0.42220 29 I 3 pz Val( 5p) 1.89167 -0.28441 30 I 3 pz Ryd( 6p) 0.00084 0.38765 31 I 4 S Val( 5S) 1.94407 -0.66384 32 I 4 S Ryd( 6S) 0.00026 9.44904 33 I 4 px Val( 5p) 1.16865 -0.25940 34 I 4 px Ryd( 6p) 0.00216 0.44097 35 I 4 py Val( 5p) 1.71102 -0.28078 36 I 4 py Ryd( 6p) 0.00125 0.42220 37 I 4 pz Val( 5p) 1.89167 -0.28441 38 I 4 pz Ryd( 6p) 0.00084 0.38765 [138 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.84028 1.99995 5.82949 0.01084 7.84028 I 2 0.28009 46.00000 6.71540 0.00451 52.71991 I 3 0.28009 46.00000 6.71540 0.00451 52.71991 I 4 0.28009 46.00000 6.71540 0.00451 52.71991 ======================================================================= * Total * 0.00000 139.99995 25.97569 0.02436 166.00000 Natural Population -------------------------------------------------------- Effective Core 138.00000 Core 1.99995 ( 99.9976% of 2) Valence 25.97569 ( 99.9065% of 26) Natural Minimal Basis 165.97564 ( 99.9853% of 166) Natural Rydberg Basis 0.02436 ( 0.0147% of 166) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.86)2p( 3.97)3d( 0.01) I 2 [core]5S( 1.94)5p( 4.77) I 3 [core]5S( 1.94)5p( 4.77) I 4 [core]5S( 1.94)5p( 4.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 165.80445 0.19555 1 3 0 10 0 0 0.08 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 138.00000 Core 1.99995 ( 99.998% of 2) Valence Lewis 25.80450 ( 99.248% of 26) ================== ============================ Total Lewis 165.80445 ( 99.882% of 166) ----------------------------------------------------- Valence non-Lewis 0.18612 ( 0.112% of 166) Rydberg non-Lewis 0.00943 ( 0.006% of 166) ================== ============================ Total non-Lewis 0.19555 ( 0.118% of 166) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99849) BD ( 1) N 1 - I 2 ( 62.84%) 0.7927* N 1 s( 6.90%)p13.48( 92.98%)d 0.02( 0.12%) 0.0000 0.2624 0.0104 0.0000 0.0000 0.8157 -0.0023 -0.5141 -0.0015 0.0000 0.0000 -0.0303 -0.0173 0.0053 ( 37.16%) 0.6096* I 2 s( 4.12%)p23.29( 95.88%) 0.2023 0.0156 0.0000 0.0000 -0.9468 0.0536 0.2430 -0.0220 2. (1.99849) BD ( 1) N 1 - I 3 ( 62.84%) 0.7927* N 1 s( 6.90%)p13.48( 92.98%)d 0.02( 0.12%) 0.0000 0.2624 0.0104 0.7065 -0.0020 -0.4079 0.0012 -0.5141 -0.0015 -0.0150 -0.0263 0.0152 0.0086 0.0053 ( 37.16%) 0.6096* I 3 s( 4.12%)p23.29( 95.88%) 0.2023 0.0156 -0.8200 0.0464 0.4734 -0.0268 0.2430 -0.0220 3. (1.99849) BD ( 1) N 1 - I 4 ( 62.84%) 0.7927* N 1 s( 6.90%)p13.48( 92.98%)d 0.02( 0.12%) 0.0000 -0.2624 -0.0104 0.7065 -0.0020 0.4079 -0.0012 0.5141 0.0015 -0.0150 -0.0263 -0.0152 -0.0086 -0.0053 ( 37.16%) 0.6096* I 4 s( 4.12%)p23.29( 95.88%) -0.2023 -0.0156 -0.8200 0.0464 -0.4734 0.0268 -0.2430 0.0220 4. (1.99995) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99889) LP ( 1) N 1 s( 79.31%)p 0.26( 20.64%)d 0.00( 0.05%) 0.0000 0.8905 -0.0047 0.0000 0.0000 0.0000 0.0000 0.4542 0.0119 0.0000 0.0000 0.0000 0.0000 -0.0214 6. (1.99963) LP ( 1) I 2 s( 83.33%)p 0.20( 16.67%) 0.9129 -0.0014 0.0000 0.0000 0.0926 -0.0077 -0.3975 -0.0009 7. (1.98248) LP ( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 0.0118 0.0000 0.0000 0.0000 0.0000 8. (1.95460) LP ( 3) I 2 s( 12.57%)p 6.95( 87.43%) 0.3546 0.0005 0.0000 0.0000 0.3028 0.0045 0.8846 0.0089 9. (1.99963) LP ( 1) I 3 s( 83.33%)p 0.20( 16.67%) 0.9129 -0.0014 0.0802 -0.0066 -0.0463 0.0038 -0.3975 -0.0009 10. (1.98248) LP ( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.0059 0.8660 0.0102 0.0000 0.0000 11. (1.95460) LP ( 3) I 3 s( 12.57%)p 6.95( 87.43%) 0.3546 0.0005 0.2622 0.0039 -0.1514 -0.0022 0.8846 0.0089 12. (1.99963) LP ( 1) I 4 s( 83.33%)p 0.20( 16.67%) 0.9129 -0.0014 -0.0802 0.0066 -0.0463 0.0038 -0.3975 -0.0009 13. (1.98248) LP ( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 -0.0059 0.8660 0.0102 0.0000 0.0000 14. (1.95460) LP ( 3) I 4 s( 12.57%)p 6.95( 87.43%) 0.3546 0.0005 -0.2622 -0.0039 -0.1514 -0.0022 0.8846 0.0089 15. (0.00136) RY*( 1) N 1 s( 76.48%)p 0.05( 3.80%)d 0.26( 19.72%) 0.0000 -0.0083 0.8745 0.0000 0.0000 0.0000 0.0000 0.0095 -0.1947 0.0000 0.0000 0.0000 0.0000 -0.4441 16. (0.00104) RY*( 2) N 1 s( 0.00%)p 1.00( 71.90%)d 0.39( 28.10%) 0.0000 0.0000 0.0000 -0.0093 0.8479 0.0000 0.0000 0.0000 0.0000 -0.5299 -0.0131 0.0000 0.0000 0.0000 17. (0.00104) RY*( 3) N 1 s( 0.00%)p 1.00( 71.90%)d 0.39( 28.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0093 0.8479 0.0000 0.0000 0.0000 0.0000 -0.0131 -0.5299 0.0000 18. (0.00037) RY*( 4) N 1 s( 0.00%)p 1.00( 20.28%)d 3.93( 79.72%) 0.0000 0.0000 0.0000 -0.0021 0.4503 0.0000 0.0000 0.0000 0.0000 0.7331 -0.5096 0.0000 0.0000 0.0000 19. (0.00037) RY*( 5) N 1 s( 0.00%)p 1.00( 20.28%)d 3.93( 79.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.4503 0.0000 0.0000 0.0000 0.0000 -0.5096 0.7331 0.0000 20. (0.00031) RY*( 6) N 1 s( 3.03%)p31.76( 96.20%)d 0.26( 0.77%) 0.0000 -0.0112 0.1737 0.0000 0.0000 0.0000 0.0000 -0.0060 0.9808 0.0000 0.0000 0.0000 0.0000 -0.0879 21. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 8.00%)d11.50( 92.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0418 0.2798 0.0000 0.0000 0.0000 0.0000 0.8595 0.4257 0.0000 22. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 8.00%)d11.50( 92.00%) 0.0000 0.0000 0.0000 0.0418 0.2798 0.0000 0.0000 0.0000 0.0000 0.4257 0.8595 0.0000 0.0000 0.0000 23. (0.00000) RY*( 9) N 1 s( 20.49%)p 0.00( 0.06%)d 3.88( 79.45%) 24. (0.00070) RY*( 1) I 2 s( 8.18%)p11.22( 91.82%) -0.0062 0.2859 0.0000 0.0000 0.0573 0.8734 -0.0178 -0.3896 25. (0.00052) RY*( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0118 0.9999 0.0000 0.0000 0.0000 0.0000 26. (0.00027) RY*( 3) I 2 s( 17.07%)p 4.86( 82.93%) -0.0004 0.4131 0.0000 0.0000 -0.0016 0.2547 -0.0096 0.8743 27. (0.00001) RY*( 4) I 2 s( 74.73%)p 0.34( 25.27%) 28. (0.00070) RY*( 1) I 3 s( 8.18%)p11.22( 91.82%) -0.0062 0.2859 0.0496 0.7564 -0.0287 -0.4367 -0.0178 -0.3896 29. (0.00052) RY*( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0059 0.5000 -0.0102 0.8660 0.0000 0.0000 30. (0.00027) RY*( 3) I 3 s( 17.07%)p 4.86( 82.93%) -0.0004 0.4131 -0.0014 0.2206 0.0008 -0.1273 -0.0096 0.8743 31. (0.00001) RY*( 4) I 3 s( 74.73%)p 0.34( 25.27%) 32. (0.00070) RY*( 1) I 4 s( 8.18%)p11.22( 91.82%) -0.0062 0.2859 -0.0496 -0.7564 -0.0287 -0.4367 -0.0178 -0.3896 33. (0.00052) RY*( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0059 -0.5000 -0.0102 0.8660 0.0000 0.0000 34. (0.00027) RY*( 3) I 4 s( 17.07%)p 4.86( 82.93%) -0.0004 0.4131 0.0014 -0.2206 0.0008 -0.1273 -0.0096 0.8743 35. (0.00001) RY*( 4) I 4 s( 74.73%)p 0.34( 25.27%) 36. (0.06204) BD*( 1) N 1 - I 2 ( 37.16%) 0.6096* N 1 s( 6.90%)p13.48( 92.98%)d 0.02( 0.12%) 0.0000 -0.2624 -0.0104 0.0000 0.0000 -0.8157 0.0023 0.5141 0.0015 0.0000 0.0000 0.0303 0.0173 -0.0053 ( 62.84%) -0.7927* I 2 s( 4.12%)p23.29( 95.88%) -0.2023 -0.0156 0.0000 0.0000 0.9468 -0.0536 -0.2430 0.0220 37. (0.06204) BD*( 1) N 1 - I 3 ( 37.16%) 0.6096* N 1 s( 6.90%)p13.48( 92.98%)d 0.02( 0.12%) 0.0000 -0.2624 -0.0104 -0.7065 0.0020 0.4079 -0.0012 0.5141 0.0015 0.0150 0.0263 -0.0152 -0.0086 -0.0053 ( 62.84%) -0.7927* I 3 s( 4.12%)p23.29( 95.88%) -0.2023 -0.0156 0.8200 -0.0464 -0.4734 0.0268 -0.2430 0.0220 38. (0.06204) BD*( 1) N 1 - I 4 ( 37.16%) 0.6096* N 1 s( 6.90%)p13.48( 92.98%)d 0.02( 0.12%) 0.0000 0.2624 0.0104 -0.7065 0.0020 -0.4079 0.0012 -0.5141 -0.0015 0.0150 0.0263 0.0152 0.0086 0.0053 ( 62.84%) -0.7927* I 4 s( 4.12%)p23.29( 95.88%) 0.2023 0.0156 0.8200 -0.0464 0.4734 -0.0268 0.2430 -0.0220 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - I 2 108.1 90.0 122.4 90.0 14.3 76.1 270.0 4.2 2. BD ( 1) N 1 - I 3 108.1 330.0 122.4 330.0 14.3 76.1 150.0 4.2 3. BD ( 1) N 1 - I 4 108.1 210.0 122.4 210.0 14.3 76.1 30.0 4.2 7. LP ( 2) I 2 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 3) I 2 -- -- 19.0 90.0 -- -- -- -- 10. LP ( 2) I 3 -- -- 90.0 60.0 -- -- -- -- 11. LP ( 3) I 3 -- -- 19.0 330.0 -- -- -- -- 13. LP ( 2) I 4 -- -- 90.0 120.0 -- -- -- -- 14. LP ( 3) I 4 -- -- 19.0 210.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 7. LP ( 2) I 2 / 37. BD*( 1) N 1 - I 3 1.10 0.20 0.013 7. LP ( 2) I 2 / 38. BD*( 1) N 1 - I 4 1.10 0.20 0.013 8. LP ( 3) I 2 / 37. BD*( 1) N 1 - I 3 2.33 0.24 0.021 8. LP ( 3) I 2 / 38. BD*( 1) N 1 - I 4 2.33 0.24 0.021 10. LP ( 2) I 3 / 36. BD*( 1) N 1 - I 2 1.10 0.20 0.013 10. LP ( 2) I 3 / 38. BD*( 1) N 1 - I 4 1.10 0.20 0.013 11. LP ( 3) I 3 / 36. BD*( 1) N 1 - I 2 2.33 0.24 0.021 11. LP ( 3) I 3 / 38. BD*( 1) N 1 - I 4 2.33 0.24 0.021 13. LP ( 2) I 4 / 36. BD*( 1) N 1 - I 2 1.10 0.20 0.013 13. LP ( 2) I 4 / 37. BD*( 1) N 1 - I 3 1.10 0.20 0.013 14. LP ( 3) I 4 / 36. BD*( 1) N 1 - I 2 2.33 0.24 0.021 14. LP ( 3) I 4 / 37. BD*( 1) N 1 - I 3 2.33 0.24 0.021 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (I3N) 1. BD ( 1) N 1 - I 2 1.99849 -0.49971 2. BD ( 1) N 1 - I 3 1.99849 -0.49971 3. BD ( 1) N 1 - I 4 1.99849 -0.49971 4. CR ( 1) N 1 1.99995 -14.38220 5. LP ( 1) N 1 1.99889 -0.67852 6. LP ( 1) I 2 1.99963 -0.61211 7. LP ( 2) I 2 1.98248 -0.29156 37(v),38(v) 8. LP ( 3) I 2 1.95460 -0.33440 37(v),38(v) 9. LP ( 1) I 3 1.99963 -0.61211 10. LP ( 2) I 3 1.98248 -0.29156 36(v),38(v) 11. LP ( 3) I 3 1.95460 -0.33440 36(v),38(v) 12. LP ( 1) I 4 1.99963 -0.61211 13. LP ( 2) I 4 1.98248 -0.29156 36(v),37(v) 14. LP ( 3) I 4 1.95460 -0.33440 36(v),37(v) 15. RY*( 1) N 1 0.00136 1.09057 16. RY*( 2) N 1 0.00104 0.98252 17. RY*( 3) N 1 0.00104 0.98252 18. RY*( 4) N 1 0.00037 1.48631 19. RY*( 5) N 1 0.00037 1.48631 20. RY*( 6) N 1 0.00031 0.68875 21. RY*( 7) N 1 0.00022 1.64411 22. RY*( 8) N 1 0.00022 1.64411 23. RY*( 9) N 1 0.00000 1.57283 24. RY*( 1) I 2 0.00070 1.52591 25. RY*( 2) I 2 0.00052 0.41291 26. RY*( 3) I 2 0.00027 1.99010 27. RY*( 4) I 2 0.00001 6.75921 28. RY*( 1) I 3 0.00070 1.52591 29. RY*( 2) I 3 0.00052 0.41291 30. RY*( 3) I 3 0.00027 1.99010 31. RY*( 4) I 3 0.00001 6.75921 32. RY*( 1) I 4 0.00070 1.52591 33. RY*( 2) I 4 0.00052 0.41291 34. RY*( 3) I 4 0.00027 1.99010 35. RY*( 4) I 4 0.00001 6.75921 36. BD*( 1) N 1 - I 2 0.06204 -0.09534 37. BD*( 1) N 1 - I 3 0.06204 -0.09534 38. BD*( 1) N 1 - I 4 0.06204 -0.09534 ------------------------------- Total Lewis 165.80445 ( 99.8822%) Valence non-Lewis 0.18612 ( 0.1121%) Rydberg non-Lewis 0.00943 ( 0.0057%) ------------------------------- Total unit 1 166.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-CX1-102-1-1\FOpt\RB3LYP\Gen\I3N1\RCS-ROLE-4\01-May-2019\0\\# opt freq rb3lyp/gen pop=(nbo,full) geom=connectivity pseudo=read gfinp ut\\NI3 Opt\\0,1\N,0.,0.0000006162,0.0322207377\I,0.0191322583,2.07601 25343,-0.6445343086\I,1.7883129305,-1.0545743646,-0.6445343086\I,-1.80 74451888,-1.0214363211,-0.6445343086\\Version=ES64L-G09RevD.01\State=1 -A1\HF=-88.8085885\RMSD=1.280e-09\RMSF=3.853e-05\Dipole=0.,0.,-0.51573 24\Quadrupole=1.6994495,1.6994495,-3.398899,0.,0.,0.\PG=C03V [C3(N1),3 SGV(I1)]\\@ I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 1 minutes 2.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 1 19:54:42 2019. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=7,6=2,11=2,14=-4,16=1,17=8,24=10,25=1,30=1,67=1,70=2,71=2,74=-5,82=7,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------- NI3 Opt ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.0000006162,0.0322207377 I,0,0.0191322583,2.0760125343,-0.6445343086 I,0,1.7883129305,-1.0545743646,-0.6445343086 I,0,-1.8074451888,-1.0214363211,-0.6445343086 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1836 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.1836 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.1836 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.8499 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.8499 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 110.8499 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 123.5459 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000001 0.032221 2 53 0 0.019132 2.076013 -0.644534 3 53 0 1.788313 -1.054574 -0.644534 4 53 0 -1.807445 -1.021436 -0.644534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183618 0.000000 3 I 2.183618 3.595911 0.000000 4 I 2.183618 3.595911 3.595911 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 0.648217 2 53 0 0.000000 2.076100 -0.028538 3 53 0 1.797955 -1.038050 -0.028538 4 53 0 -1.797955 -1.038050 -0.028538 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6113702 0.6113702 0.3079898 Basis read from chk: "chk.chk" (5D, 7F) Pseudo-potential data read from chk file. AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 2 1.00 0.000000000000 0.7242000000D+00 -0.2973104752D+01 0.4653000000D+00 0.3482764244D+01 S 1 1.00 0.000000000000 0.1336000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.1290000000D+01 -0.2092377099D+00 0.3180000000D+00 0.1103534752D+01 P 1 1.00 0.000000000000 0.1053000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.7242000000D+00 -0.2973104752D+01 0.4653000000D+00 0.3482764244D+01 S 1 1.00 0.000000000000 0.1336000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.1290000000D+01 -0.2092377099D+00 0.3180000000D+00 0.1103534752D+01 P 1 1.00 0.000000000000 0.1053000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.7242000000D+00 -0.2973104752D+01 0.4653000000D+00 0.3482764244D+01 S 1 1.00 0.000000000000 0.1336000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.1290000000D+01 -0.2092377099D+00 0.3180000000D+00 0.1103534752D+01 P 1 1.00 0.000000000000 0.1053000000D+00 0.1000000000D+01 **** There are 25 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 24 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 57.2565641568 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 8.47D-02 NBF= 24 14 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 24 14 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "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) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Keep R1 ints in memory in symmetry-blocked form, NReq=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. Defaulting to unpruned grid for atomic number 53. 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) = -88.8085885061 A.U. after 1 cycles NFock= 1 Conv=0.36D-09 -V/T= 2.3932 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 14 NBE= 14 NFC= 0 NFV= 0 NROrb= 38 NOA= 14 NOB= 14 NVA= 24 NVB= 24 **** Warning!!: The smallest alpha delta epsilon is 0.88751307D-01 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Keep R1 ints in memory in symmetry-blocked form, NReq=1137127. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 3.73D-15 1.11D-08 XBig12= 2.05D+02 8.44D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 3.73D-15 1.11D-08 XBig12= 2.01D+01 1.78D+00. 9 vectors produced by pass 2 Test12= 3.73D-15 1.11D-08 XBig12= 1.03D+00 4.59D-01. 9 vectors produced by pass 3 Test12= 3.73D-15 1.11D-08 XBig12= 1.84D-02 3.91D-02. 9 vectors produced by pass 4 Test12= 3.73D-15 1.11D-08 XBig12= 9.34D-05 2.57D-03. 9 vectors produced by pass 5 Test12= 3.73D-15 1.11D-08 XBig12= 1.36D-07 1.18D-04. 4 vectors produced by pass 6 Test12= 3.73D-15 1.11D-08 XBig12= 3.53D-10 8.27D-06. 3 vectors produced by pass 7 Test12= 3.73D-15 1.11D-08 XBig12= 1.06D-12 3.24D-07. 1 vectors produced by pass 8 Test12= 3.73D-15 1.11D-08 XBig12= 2.62D-15 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 62 with 9 vectors. Isotropic polarizability for W= 0.000000 68.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.47087 -0.87773 -0.70076 -0.70076 -0.63511 Alpha occ. eigenvalues -- -0.42277 -0.42277 -0.37574 -0.30236 -0.30236 Alpha occ. eigenvalues -- -0.28095 -0.28095 -0.26769 -0.25776 Alpha virt. eigenvalues -- -0.16901 -0.09067 -0.09067 0.34122 0.34666 Alpha virt. eigenvalues -- 0.34666 0.36521 0.36521 0.36914 0.40342 Alpha virt. eigenvalues -- 0.40342 0.44568 0.69020 0.78032 0.78032 Alpha virt. eigenvalues -- 0.99455 1.62984 1.62984 1.67663 1.70554 Alpha virt. eigenvalues -- 1.70554 8.59209 10.07991 10.07991 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.47087 -0.87773 -0.70076 -0.70076 -0.63511 1 1 N 1S 0.99528 -0.18760 0.00000 0.00000 -0.11264 2 2S 0.02898 0.38285 0.00000 0.00000 0.24385 3 2PX 0.00000 0.00000 0.13189 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.13189 0.00000 5 2PZ -0.00177 -0.07464 0.00000 0.00000 0.00050 6 3S -0.01255 0.48005 0.00000 0.00000 0.36329 7 3PX 0.00000 0.00000 0.07837 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07837 0.00000 9 3PZ 0.00176 -0.07218 0.00000 0.00000 -0.01436 10 4D 0 0.00015 -0.00961 0.00000 0.00000 -0.00323 11 4D+1 0.00000 0.00000 -0.01238 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00000 -0.01238 0.00000 13 4D+2 0.00000 0.00000 0.00000 -0.00961 0.00000 14 4D-2 0.00000 0.00000 -0.00961 0.00000 0.00000 15 2 I 1S 0.00010 0.09226 0.00000 0.31436 -0.21107 16 2S 0.00122 0.12301 0.00000 0.49980 -0.35873 17 3PX 0.00000 0.00000 0.01548 0.00000 0.00000 18 3PY -0.00057 -0.06095 0.00000 -0.03314 -0.04814 19 3PZ 0.00010 0.01389 0.00000 0.00981 0.02232 20 4PX 0.00000 0.00000 0.00034 0.00000 0.00000 21 4PY -0.00109 0.00310 0.00000 -0.01107 -0.00986 22 4PZ 0.00033 0.00126 0.00000 -0.00423 0.00883 23 3 I 1S 0.00010 0.09226 0.27225 -0.15718 -0.21107 24 2S 0.00122 0.12301 0.43284 -0.24990 -0.35873 25 3PX -0.00049 -0.05278 -0.02098 0.02105 -0.04169 26 3PY 0.00029 0.03047 0.02105 0.00332 0.02407 27 3PZ 0.00010 0.01389 0.00850 -0.00491 0.02232 28 4PX -0.00094 0.00269 -0.00821 0.00494 -0.00854 29 4PY 0.00055 -0.00155 0.00494 -0.00251 0.00493 30 4PZ 0.00033 0.00126 -0.00367 0.00212 0.00883 31 4 I 1S 0.00010 0.09226 -0.27225 -0.15718 -0.21107 32 2S 0.00122 0.12301 -0.43284 -0.24990 -0.35873 33 3PX 0.00049 0.05278 -0.02098 -0.02105 0.04169 34 3PY 0.00029 0.03047 -0.02105 0.00332 0.02407 35 3PZ 0.00010 0.01389 -0.00850 -0.00491 0.02232 36 4PX 0.00094 -0.00269 -0.00821 -0.00494 0.00854 37 4PY 0.00055 -0.00155 -0.00494 -0.00251 0.00493 38 4PZ 0.00033 0.00126 0.00367 0.00212 0.00883 6 7 8 9 10 (E)--O (E)--O (A1)--O (E)--O (E)--O Eigenvalues -- -0.42277 -0.42277 -0.37574 -0.30236 -0.30236 1 1 N 1S 0.00000 0.00000 -0.04098 0.00000 0.00000 2 2S 0.00000 0.00000 0.10894 0.00000 0.00000 3 2PX 0.41177 0.00000 0.00000 0.00000 -0.09221 4 2PY 0.00000 0.41177 0.00000 -0.09221 0.00000 5 2PZ 0.00000 0.00000 0.40696 0.00000 0.00000 6 3S 0.00000 0.00000 0.12531 0.00000 0.00000 7 3PX 0.32405 0.00000 0.00000 0.00000 -0.06062 8 3PY 0.00000 0.32405 0.00000 -0.06062 0.00000 9 3PZ 0.00000 0.00000 0.32571 0.00000 0.00000 10 4D 0 0.00000 0.00000 -0.02355 0.00000 0.00000 11 4D+1 -0.02422 0.00000 0.00000 0.00000 -0.00184 12 4D-1 0.00000 -0.02422 0.00000 -0.00184 0.00000 13 4D+2 0.00000 -0.00785 0.00000 0.01668 0.00000 14 4D-2 -0.00785 0.00000 0.00000 0.00000 0.01668 15 2 I 1S 0.00000 -0.09258 0.01955 -0.00583 0.00000 16 2S 0.00000 -0.19958 0.04746 -0.00783 0.00000 17 3PX 0.11485 0.00000 0.00000 0.00000 0.38435 18 3PY 0.00000 -0.27960 0.13767 0.03751 0.00000 19 3PZ 0.00000 0.11355 0.15695 -0.25126 0.00000 20 4PX 0.07181 0.00000 0.00000 0.00000 0.34134 21 4PY 0.00000 -0.14644 0.09884 0.01047 0.00000 22 4PZ 0.00000 0.05020 0.13000 -0.20828 0.00000 23 3 I 1S -0.08017 0.04629 0.01955 0.00291 -0.00505 24 2S -0.17284 0.09979 0.04746 0.00391 -0.00678 25 3PX -0.18099 0.17080 0.11922 0.15019 0.12422 26 3PY 0.17080 0.01624 -0.06883 0.29764 0.15019 27 3PZ 0.09833 -0.05677 0.15695 0.12563 -0.21759 28 4PX -0.09187 0.09450 0.08560 0.14327 0.09319 29 4PY 0.09450 0.01725 -0.04942 0.25862 0.14327 30 4PZ 0.04348 -0.02510 0.13000 0.10414 -0.18037 31 4 I 1S 0.08017 0.04629 0.01955 0.00291 0.00505 32 2S 0.17284 0.09979 0.04746 0.00391 0.00678 33 3PX -0.18099 -0.17080 -0.11922 -0.15019 0.12422 34 3PY -0.17080 0.01624 -0.06883 0.29764 -0.15019 35 3PZ -0.09833 -0.05677 0.15695 0.12563 0.21759 36 4PX -0.09187 -0.09450 -0.08560 -0.14327 0.09319 37 4PY -0.09450 0.01725 -0.04942 0.25862 -0.14327 38 4PZ -0.04348 -0.02510 0.13000 0.10414 0.18037 11 12 13 14 15 (E)--O (E)--O (A2)--O (A1)--O (A1)--V Eigenvalues -- -0.28095 -0.28095 -0.26769 -0.25776 -0.16901 1 1 N 1S 0.00000 0.00000 0.00000 -0.06024 -0.07339 2 2S 0.00000 0.00000 0.00000 0.14209 0.13923 3 2PX -0.05503 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.05503 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.30802 -0.38281 6 3S 0.00000 0.00000 0.00000 0.28409 0.52648 7 3PX -0.03475 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.03475 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.25577 -0.36533 10 4D 0 0.00000 0.00000 0.00000 -0.00437 0.01578 11 4D+1 0.01204 0.00000 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.01204 0.00000 0.00000 0.00000 13 4D+2 0.00000 0.00667 0.00000 0.00000 0.00000 14 4D-2 0.00667 0.00000 0.00000 0.00000 0.00000 15 2 I 1S 0.00000 -0.00747 0.00000 -0.00868 -0.03135 16 2S 0.00000 -0.01645 0.00000 -0.00874 -0.07404 17 3PX 0.21462 0.00000 0.35319 0.00000 0.00000 18 3PY 0.00000 0.22831 0.00000 0.08921 0.27052 19 3PZ 0.00000 0.36776 0.00000 -0.28934 0.00001 20 4PX 0.19770 0.00000 0.31375 0.00000 0.00000 21 4PY 0.00000 0.19599 0.00000 0.06548 0.32851 22 4PZ 0.00000 0.32797 0.00000 -0.25934 -0.02125 23 3 I 1S -0.00647 0.00374 0.00000 -0.00868 -0.03135 24 2S -0.01425 0.00823 0.00000 -0.00874 -0.07404 25 3PX 0.22489 -0.00593 -0.17660 0.07726 0.23427 26 3PY -0.00593 0.21804 -0.30587 -0.04461 -0.13526 27 3PZ 0.31849 -0.18388 0.00000 -0.28934 0.00001 28 4PX 0.19642 0.00074 -0.15688 0.05671 0.28450 29 4PY 0.00074 0.19727 -0.27172 -0.03274 -0.16425 30 4PZ 0.28403 -0.16399 0.00000 -0.25934 -0.02125 31 4 I 1S 0.00647 0.00374 0.00000 -0.00868 -0.03135 32 2S 0.01425 0.00823 0.00000 -0.00874 -0.07404 33 3PX 0.22489 0.00593 -0.17660 -0.07726 -0.23427 34 3PY 0.00593 0.21804 0.30587 -0.04461 -0.13526 35 3PZ -0.31849 -0.18388 0.00000 -0.28934 0.00001 36 4PX 0.19642 -0.00074 -0.15688 -0.05671 -0.28450 37 4PY -0.00074 0.19727 0.27172 -0.03274 -0.16425 38 4PZ -0.28403 -0.16399 0.00000 -0.25934 -0.02125 16 17 18 19 20 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- -0.09067 -0.09067 0.34122 0.34666 0.34666 1 1 N 1S 0.00000 0.00000 -0.00646 0.00000 0.00000 2 2S 0.00000 0.00000 0.00985 0.00000 0.00000 3 2PX 0.48951 0.00000 0.00000 -0.22055 0.00000 4 2PY 0.00000 0.48951 0.00000 0.00000 -0.22055 5 2PZ 0.00000 0.00000 0.10055 0.00000 0.00000 6 3S 0.00000 0.00000 0.14477 0.00000 0.00000 7 3PX 0.59911 0.00000 0.00000 0.37264 0.00000 8 3PY 0.00000 0.59911 0.00000 0.00000 0.37264 9 3PZ 0.00000 0.00000 0.10304 0.00000 0.00000 10 4D 0 0.00000 0.00000 -0.01379 0.00000 0.00000 11 4D+1 -0.01275 0.00000 0.00000 -0.03102 0.00000 12 4D-1 0.00000 -0.01275 0.00000 0.00000 -0.03102 13 4D+2 0.00000 0.00803 0.00000 0.00000 -0.05430 14 4D-2 0.00803 0.00000 0.00000 -0.05430 0.00000 15 2 I 1S 0.00000 -0.09762 -0.01045 0.00000 -0.07430 16 2S 0.00000 -0.26134 -0.01822 0.00000 -0.20716 17 3PX -0.04550 0.00000 0.00000 -0.01710 0.00000 18 3PY 0.00000 0.32280 0.10898 0.00000 -1.01209 19 3PZ 0.00000 -0.12945 0.74290 0.00000 0.34576 20 4PX -0.05262 0.00000 0.00000 0.12773 0.00000 21 4PY 0.00000 0.56237 -0.06903 0.00000 1.40213 22 4PZ 0.00000 -0.20970 -0.72719 0.00000 -0.42665 23 3 I 1S -0.08454 0.04881 -0.01045 -0.06435 0.03715 24 2S -0.22633 0.13067 -0.01822 -0.17941 0.10358 25 3PX 0.23073 -0.15948 0.09438 -0.76334 0.43084 26 3PY -0.15948 0.04658 -0.05449 0.43084 -0.26585 27 3PZ -0.11211 0.06473 0.74290 0.29944 -0.17288 28 4PX 0.40862 -0.26630 -0.05978 1.08353 -0.55183 29 4PY -0.26630 0.10113 0.03452 -0.55183 0.44633 30 4PZ -0.18161 0.10485 -0.72719 -0.36949 0.21332 31 4 I 1S 0.08454 0.04881 -0.01045 0.06435 0.03715 32 2S 0.22633 0.13067 -0.01822 0.17941 0.10358 33 3PX 0.23073 0.15948 -0.09438 -0.76334 -0.43084 34 3PY 0.15948 0.04658 -0.05449 -0.43084 -0.26585 35 3PZ 0.11211 0.06473 0.74290 -0.29944 -0.17288 36 4PX 0.40862 0.26630 0.05978 1.08353 0.55183 37 4PY 0.26630 0.10113 0.03452 0.55183 0.44633 38 4PZ 0.18161 0.10485 -0.72719 0.36949 0.21332 21 22 23 24 25 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.36521 0.36521 0.36914 0.40342 0.40342 1 1 N 1S 0.00000 0.00000 0.00166 0.00000 0.00000 2 2S 0.00000 0.00000 -0.21798 0.00000 0.00000 3 2PX 0.00000 -0.01690 0.00000 -0.01647 0.00000 4 2PY 0.01690 0.00000 0.00000 0.00000 -0.01647 5 2PZ 0.00000 0.00000 0.18594 0.00000 0.00000 6 3S 0.00000 0.00000 0.88454 0.00000 0.00000 7 3PX 0.00000 0.12110 0.00000 -0.01405 0.00000 8 3PY -0.12110 0.00000 0.00000 0.00000 -0.01405 9 3PZ 0.00000 0.00000 -0.21094 0.00000 0.00000 10 4D 0 0.00000 0.00000 -0.04779 0.00000 0.00000 11 4D+1 0.00000 -0.00742 0.00000 -0.00077 0.00000 12 4D-1 0.00742 0.00000 0.00000 0.00000 -0.00077 13 4D+2 -0.00037 0.00000 0.00000 0.00000 0.00344 14 4D-2 0.00000 0.00037 0.00000 0.00344 0.00000 15 2 I 1S -0.03178 0.00000 -0.00391 0.00000 -0.01332 16 2S -0.05375 0.00000 -0.01403 0.00000 -0.02675 17 3PX 0.00000 1.08381 0.00000 0.07662 0.00000 18 3PY -0.03997 0.00000 -0.74266 0.00000 -0.37615 19 3PZ -0.07355 0.00000 0.09771 0.00000 -1.04927 20 4PX 0.00000 -1.06766 0.00000 -0.02099 0.00000 21 4PY 0.13142 0.00000 0.82203 0.00000 0.44746 22 4PZ 0.10359 0.00000 -0.16011 0.00000 1.13360 23 3 I 1S 0.01589 0.02752 -0.00391 -0.01154 0.00666 24 2S 0.02687 0.04655 -0.01403 -0.02316 0.01337 25 3PX -0.45199 0.30093 -0.64316 -0.26296 0.19605 26 3PY -0.82285 0.45199 0.37133 0.19605 -0.03658 27 3PZ 0.03677 0.06369 0.09771 -0.90870 0.52464 28 4PX 0.40540 -0.36548 0.71189 0.33035 -0.20285 29 4PY 0.83360 -0.40540 -0.41101 -0.20285 0.09612 30 4PZ -0.05179 -0.08971 -0.16011 0.98172 -0.56680 31 4 I 1S 0.01589 -0.02752 -0.00391 0.01154 0.00666 32 2S 0.02687 -0.04655 -0.01403 0.02316 0.01337 33 3PX 0.45199 0.30093 0.64316 -0.26296 -0.19605 34 3PY -0.82285 -0.45199 0.37133 -0.19605 -0.03658 35 3PZ 0.03677 -0.06369 0.09771 0.90870 0.52464 36 4PX -0.40540 -0.36548 -0.71189 0.33035 0.20285 37 4PY 0.83360 0.40540 -0.41101 0.20285 0.09612 38 4PZ -0.05179 0.08971 -0.16011 -0.98172 -0.56680 26 27 28 29 30 (A2)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 0.44568 0.69020 0.78032 0.78032 0.99455 1 1 N 1S 0.00000 0.01936 0.00000 0.00000 0.06054 2 2S 0.00000 -0.19066 0.00000 0.00000 -1.72433 3 2PX 0.00000 0.00000 0.00000 -0.99985 0.00000 4 2PY 0.00000 0.00000 -0.99985 0.00000 0.00000 5 2PZ 0.00000 -0.97022 0.00000 0.00000 0.15737 6 3S 0.00000 0.21552 0.00000 0.00000 2.16276 7 3PX 0.00000 0.00000 0.00000 1.48811 0.00000 8 3PY 0.00000 0.00000 1.48811 0.00000 0.00000 9 3PZ 0.00000 1.18545 0.00000 0.00000 -0.34072 10 4D 0 0.00000 -0.01660 0.00000 0.00000 0.07806 11 4D+1 0.00000 0.00000 0.00000 0.05364 0.00000 12 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0.07102 0.16669 0.28872 -0.20910 33 3PX 0.41093 0.16165 0.18099 0.27367 -0.19676 34 3PY -0.71175 0.09333 0.06469 0.18099 -0.11360 35 3PZ 0.00000 0.10143 0.04945 0.08565 -0.04000 36 4PX -0.50990 -0.05885 0.09015 -0.00794 -0.14511 37 4PY 0.88317 -0.03398 -0.11204 0.09015 -0.08378 38 4PZ 0.00000 -0.24455 0.06236 0.10801 -0.05608 31 32 33 34 35 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 1.62984 1.62984 1.67663 1.70554 1.70554 1 1 N 1S 0.00000 0.00000 -0.00423 0.00000 0.00000 2 2S 0.00000 0.00000 0.19592 0.00000 0.00000 3 2PX 0.00000 -0.00630 0.00000 0.00000 0.15481 4 2PY -0.00630 0.00000 0.00000 0.15481 0.00000 5 2PZ 0.00000 0.00000 -0.00845 0.00000 0.00000 6 3S 0.00000 0.00000 -0.22398 0.00000 0.00000 7 3PX 0.00000 0.04771 0.00000 0.00000 -0.28356 8 3PY 0.04771 0.00000 0.00000 -0.28356 0.00000 9 3PZ 0.00000 0.00000 0.07052 0.00000 0.00000 10 4D 0 0.00000 0.00000 1.00233 0.00000 0.00000 11 4D+1 0.00000 0.74967 0.00000 0.00000 0.67066 12 4D-1 0.74967 0.00000 0.00000 0.67066 0.00000 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0.00000 0.35384 10 4D 0 0.00000 0.00000 0.00000 0.00000 0.00135 11 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 4D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 I 1S -0.00784 0.00000 -0.00244 -0.00009 0.00003 16 2S -0.03229 0.00000 -0.01626 -0.00206 0.00004 17 3PX 0.00000 0.00179 0.00000 0.00000 0.00000 18 3PY 0.00174 0.00000 0.06886 0.02131 -0.00020 19 3PZ -0.00655 0.00000 0.01172 -0.00332 0.00017 20 4PX 0.00000 -0.00222 0.00000 0.00000 0.00000 21 4PY -0.02713 0.00000 0.03377 0.01792 -0.00002 22 4PZ -0.01639 0.00000 0.00630 -0.00968 0.00013 23 3 I 1S -0.00784 -0.00183 -0.00061 -0.00009 0.00003 24 2S -0.03229 -0.01220 -0.00407 -0.00206 0.00004 25 3PX 0.00131 0.03338 0.01872 0.01598 -0.00015 26 3PY 0.00044 0.01872 -0.00016 0.00533 -0.00005 27 3PZ -0.00655 0.00879 0.00293 -0.00332 0.00017 28 4PX -0.02035 0.01391 0.01086 0.01344 -0.00002 29 4PY -0.00678 0.01086 -0.00408 0.00448 -0.00001 30 4PZ -0.01639 0.00472 0.00157 -0.00968 0.00013 31 4 I 1S -0.00784 -0.00183 -0.00061 -0.00009 0.00003 32 2S -0.03229 -0.01220 -0.00407 -0.00206 0.00004 33 3PX 0.00131 0.03338 0.01872 0.01598 -0.00015 34 3PY 0.00044 0.01872 -0.00016 0.00533 -0.00005 35 3PZ -0.00655 0.00879 0.00293 -0.00332 0.00017 36 4PX -0.02035 0.01391 0.01086 0.01344 -0.00002 37 4PY -0.00678 0.01086 -0.00408 0.00448 -0.00001 38 4PZ -0.01639 0.00472 0.00157 -0.00968 0.00013 11 12 13 14 15 11 4D+1 0.00178 12 4D-1 0.00000 0.00178 13 4D+2 0.00000 0.00000 0.00095 14 4D-2 0.00000 0.00000 0.00000 0.00095 15 2 I 1S 0.00000 0.00011 0.00023 0.00000 0.32201 16 2S 0.00000 0.00008 0.00029 0.00000 0.42731 17 3PX 0.00003 0.00000 0.00000 0.00048 0.00000 18 3PY 0.00000 0.00135 0.00081 0.00000 0.00000 19 3PZ 0.00000 0.00004 0.00022 0.00000 0.00000 20 4PX 0.00000 0.00000 0.00000 0.00071 0.00000 21 4PY 0.00000 0.00040 0.00013 0.00000 0.00000 22 4PZ 0.00000 0.00024 0.00008 0.00000 0.00000 23 3 I 1S 0.00008 0.00003 0.00006 0.00018 0.00000 24 2S 0.00006 0.00002 0.00007 0.00022 0.00000 25 3PX 0.00069 0.00033 -0.00004 0.00077 0.00001 26 3PY 0.00033 0.00003 0.00060 -0.00004 -0.00003 27 3PZ 0.00003 0.00001 0.00005 0.00016 0.00000 28 4PX 0.00019 0.00012 0.00004 0.00023 0.00035 29 4PY 0.00012 -0.00002 0.00052 0.00004 -0.00092 30 4PZ 0.00018 0.00006 0.00002 0.00006 0.00000 31 4 I 1S 0.00008 0.00003 0.00006 0.00018 0.00000 32 2S 0.00006 0.00002 0.00007 0.00022 0.00000 33 3PX 0.00069 0.00033 -0.00004 0.00077 0.00001 34 3PY 0.00033 0.00003 0.00060 -0.00004 -0.00003 35 3PZ 0.00003 0.00001 0.00005 0.00016 0.00000 36 4PX 0.00019 0.00012 0.00004 0.00023 0.00035 37 4PY 0.00012 -0.00002 0.00052 0.00004 -0.00092 38 4PZ 0.00018 0.00006 0.00002 0.00006 0.00000 16 17 18 19 20 16 2S 0.87223 17 3PX 0.00000 0.66392 18 3PY 0.00000 0.00000 0.33151 19 3PZ 0.00000 0.00000 0.00000 0.64081 20 4PX 0.00000 0.42416 0.00000 0.00000 0.51839 21 4PY 0.00000 0.00000 0.15388 0.00000 0.00000 22 4PZ 0.00000 0.00000 0.00000 0.39745 0.00000 23 3 I 1S 0.00000 -0.00002 0.00000 0.00000 -0.00063 24 2S 0.00011 -0.00052 0.00010 0.00000 -0.00280 25 3PX 0.00031 -0.00005 -0.00016 0.00000 -0.00058 26 3PY -0.00074 -0.00032 -0.00063 0.00000 -0.00410 27 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 28 4PX 0.00170 -0.00038 -0.00048 0.00000 -0.00056 29 4PY -0.00390 -0.00364 -0.00693 0.00000 -0.01089 30 4PZ 0.00000 0.00000 0.00000 0.00025 0.00000 31 4 I 1S 0.00000 -0.00002 0.00000 0.00000 -0.00063 32 2S 0.00011 -0.00052 0.00010 0.00000 -0.00280 33 3PX 0.00031 -0.00005 -0.00016 0.00000 -0.00058 34 3PY -0.00074 -0.00032 -0.00063 0.00000 -0.00410 35 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 36 4PX 0.00170 -0.00038 -0.00048 0.00000 -0.00056 37 4PY -0.00390 -0.00364 -0.00693 0.00000 -0.01089 38 4PZ 0.00000 0.00000 0.00000 0.00025 0.00000 21 22 23 24 25 21 4PY 0.14850 22 4PZ 0.00000 0.47545 23 3 I 1S 0.00007 0.00000 0.32201 24 2S 0.00060 0.00000 0.42731 0.87223 25 3PX -0.00095 0.00000 0.00000 0.00000 0.41461 26 3PY -0.00580 0.00000 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00025 0.00000 0.00000 0.00000 28 4PX 0.00001 0.00000 0.00000 0.00000 0.22145 29 4PY -0.01480 0.00000 0.00000 0.00000 0.00000 30 4PZ 0.00000 0.00132 0.00000 0.00000 0.00000 31 4 I 1S 0.00007 0.00000 0.00000 0.00000 -0.00002 32 2S 0.00060 0.00000 0.00000 0.00011 -0.00042 33 3PX -0.00095 0.00000 -0.00002 -0.00042 -0.00115 34 3PY -0.00580 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00025 0.00000 0.00000 0.00000 36 4PX 0.00001 0.00000 -0.00057 -0.00220 -0.01160 37 4PY -0.01480 0.00000 0.00000 0.00000 0.00000 38 4PZ 0.00000 0.00132 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PY 0.58081 27 3PZ 0.00000 0.64081 28 4PX 0.00000 0.00000 0.24098 29 4PY 0.35659 0.00000 0.00000 0.42592 30 4PZ 0.00000 0.39745 0.00000 0.00000 0.47545 31 4 I 1S 0.00000 0.00000 -0.00057 0.00000 0.00000 32 2S 0.00000 0.00000 -0.00220 0.00000 0.00000 33 3PX 0.00000 0.00000 -0.01160 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00017 0.00000 35 3PZ 0.00000 0.00001 0.00000 0.00000 0.00025 36 4PX 0.00000 0.00000 -0.02736 0.00000 0.00000 37 4PY 0.00017 0.00000 0.00000 0.00111 0.00000 38 4PZ 0.00000 0.00025 0.00000 0.00000 0.00132 31 32 33 34 35 31 4 I 1S 0.32201 32 2S 0.42731 0.87223 33 3PX 0.00000 0.00000 0.41461 34 3PY 0.00000 0.00000 0.00000 0.58081 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.64081 36 4PX 0.00000 0.00000 0.22145 0.00000 0.00000 37 4PY 0.00000 0.00000 0.00000 0.35659 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.39745 36 37 38 36 4PX 0.24098 37 4PY 0.00000 0.42592 38 4PZ 0.00000 0.00000 0.47545 Gross orbital populations: 1 1 1 N 1S 1.99786 2 2S 0.88676 3 2PX 0.61764 4 2PY 0.61764 5 2PZ 0.78646 6 3S 1.10131 7 3PX 0.54146 8 3PY 0.54146 9 3PZ 0.65115 10 4D 0 0.00176 11 4D+1 0.00515 12 4D-1 0.00515 13 4D+2 0.00540 14 4D-2 0.00540 15 2 I 1S 0.73787 16 2S 1.23567 17 3PX 1.08057 18 3PY 0.59401 19 3PZ 1.04368 20 4PX 0.90043 21 4PY 0.29915 22 4PZ 0.85376 23 3 I 1S 0.73787 24 2S 1.23567 25 3PX 0.71565 26 3PY 0.95893 27 3PZ 1.04368 28 4PX 0.44947 29 4PY 0.75011 30 4PZ 0.85376 31 4 I 1S 0.73787 32 2S 1.23567 33 3PX 0.71565 34 3PY 0.95893 35 3PZ 1.04368 36 4PX 0.44947 37 4PY 0.75011 38 4PZ 0.85376 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.536018 0.076196 0.076196 0.076196 2 I 0.076196 6.778388 -0.054726 -0.054726 3 I 0.076196 -0.054726 6.778388 -0.054726 4 I 0.076196 -0.054726 -0.054726 6.778388 Mulliken charges: 1 1 N -0.764606 2 I 0.254869 3 I 0.254869 4 I 0.254869 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.764606 2 I 0.254869 3 I 0.254869 4 I 0.254869 APT charges: 1 1 N 0.636349 2 I -0.212158 3 I -0.212127 4 I -0.212127 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.636349 2 I -0.212158 3 I -0.212127 4 I -0.212127 Electronic spatial extent (au): = 476.2447 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3109 Tot= 1.3109 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5803 YY= -61.5803 ZZ= -68.4377 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2858 YY= 2.2858 ZZ= -4.5716 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 17.0127 ZZZ= -7.7800 XYY= 0.0000 XXY= -17.0127 XXZ= -7.7429 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7429 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -804.5718 YYYY= -804.5718 ZZZZ= -131.6379 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -10.0266 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -268.1906 XXZZ= -171.4924 YYZZ= -171.4924 XXYZ= 10.0266 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.725656415681D+01 E-N=-3.074390643267D+02 KE= 6.374383917059D+01 Symmetry A' KE= 5.774123215848D+01 Symmetry A" KE= 6.002607012109D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.470867 22.065444 2 (A1)--O -0.877730 1.502435 3 (E)--O -0.700758 0.419934 4 (E)--O -0.700758 0.419934 5 (A1)--O -0.635106 0.892994 6 (E)--O -0.422768 0.988468 7 (E)--O -0.422768 0.988468 8 (A1)--O -0.375738 0.986182 9 (E)--O -0.302364 0.505214 10 (E)--O -0.302364 0.505214 11 (E)--O -0.280948 0.532727 12 (E)--O -0.280948 0.532727 13 (A2)--O -0.267693 0.554961 14 (A1)--O -0.257764 0.977218 15 (A1)--V -0.169013 1.206022 16 (E)--V -0.090670 1.376657 17 (E)--V -0.090670 1.376657 18 (A1)--V 0.341222 0.849697 19 (E)--V 0.346659 0.935878 20 (E)--V 0.346659 0.935878 21 (E)--V 0.365214 0.855362 22 (E)--V 0.365214 0.855362 23 (A1)--V 0.369142 0.971826 24 (E)--V 0.403416 0.867175 25 (E)--V 0.403416 0.867175 26 (A2)--V 0.445683 0.886868 27 (A1)--V 0.690198 2.727385 28 (E)--V 0.780317 2.861148 29 (E)--V 0.780317 2.861148 30 (A1)--V 0.994549 3.097984 31 (E)--V 1.629839 2.816453 32 (E)--V 1.629839 2.816453 33 (A1)--V 1.676628 2.862886 34 (E)--V 1.705538 2.961555 35 (E)--V 1.705538 2.961555 36 (A1)--V 8.592090 2.420634 37 (E)--V 10.079909 2.657154 38 (E)--V 10.079909 2.657154 Total kinetic energy from orbitals= 6.374383917059D+01 Exact polarizability: 96.323 0.000 96.324 0.000 -0.001 13.142 Approx polarizability: 154.662 0.000 154.662 0.000 0.000 26.510 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: NI3 Opt 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 -14.38228 2 N 1 S Val( 2S) 1.86218 -0.81119 3 N 1 S Ryd( 3S) 0.00132 1.02256 4 N 1 px Val( 2p) 1.24614 -0.31498 5 N 1 px Ryd( 3p) 0.00087 0.80462 6 N 1 py Val( 2p) 1.24614 -0.31498 7 N 1 py Ryd( 3p) 0.00087 0.80462 8 N 1 pz Val( 2p) 1.47504 -0.30505 9 N 1 pz Ryd( 3p) 0.00064 0.67036 10 N 1 dxy Ryd( 3d) 0.00102 1.65395 11 N 1 dxz Ryd( 3d) 0.00188 1.65360 12 N 1 dyz Ryd( 3d) 0.00188 1.65360 13 N 1 dx2y2 Ryd( 3d) 0.00102 1.65395 14 N 1 dz2 Ryd( 3d) 0.00135 1.65932 15 I 2 S Val( 5S) 1.94407 -0.66384 16 I 2 S Ryd( 6S) 0.00026 9.44904 17 I 2 px Val( 5p) 1.98220 -0.29146 18 I 2 px Ryd( 6p) 0.00080 0.41282 19 I 2 py Val( 5p) 0.89746 -0.24872 20 I 2 py Ryd( 6p) 0.00261 0.45035 21 I 2 pz Val( 5p) 1.89167 -0.28441 22 I 2 pz Ryd( 6p) 0.00084 0.38765 23 I 3 S Val( 5S) 1.94407 -0.66384 24 I 3 S Ryd( 6S) 0.00026 9.44904 25 I 3 px Val( 5p) 1.16865 -0.25940 26 I 3 px Ryd( 6p) 0.00216 0.44097 27 I 3 py Val( 5p) 1.71102 -0.28078 28 I 3 py Ryd( 6p) 0.00125 0.42220 29 I 3 pz Val( 5p) 1.89167 -0.28441 30 I 3 pz Ryd( 6p) 0.00084 0.38765 31 I 4 S Val( 5S) 1.94407 -0.66384 32 I 4 S Ryd( 6S) 0.00026 9.44904 33 I 4 px Val( 5p) 1.16865 -0.25940 34 I 4 px Ryd( 6p) 0.00216 0.44097 35 I 4 py Val( 5p) 1.71102 -0.28078 36 I 4 py Ryd( 6p) 0.00125 0.42220 37 I 4 pz Val( 5p) 1.89167 -0.28441 38 I 4 pz Ryd( 6p) 0.00084 0.38765 [138 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.84028 1.99995 5.82949 0.01084 7.84028 I 2 0.28009 46.00000 6.71540 0.00451 52.71991 I 3 0.28009 46.00000 6.71540 0.00451 52.71991 I 4 0.28009 46.00000 6.71540 0.00451 52.71991 ======================================================================= * Total * 0.00000 139.99995 25.97569 0.02436 166.00000 Natural Population -------------------------------------------------------- Effective Core 138.00000 Core 1.99995 ( 99.9976% of 2) Valence 25.97569 ( 99.9065% of 26) Natural Minimal Basis 165.97564 ( 99.9853% of 166) Natural Rydberg Basis 0.02436 ( 0.0147% of 166) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.86)2p( 3.97)3d( 0.01) I 2 [core]5S( 1.94)5p( 4.77) I 3 [core]5S( 1.94)5p( 4.77) I 4 [core]5S( 1.94)5p( 4.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 165.80445 0.19555 1 3 0 10 0 0 0.08 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 138.00000 Core 1.99995 ( 99.998% of 2) Valence Lewis 25.80450 ( 99.248% of 26) ================== ============================ Total Lewis 165.80445 ( 99.882% of 166) ----------------------------------------------------- Valence non-Lewis 0.18612 ( 0.112% of 166) Rydberg non-Lewis 0.00943 ( 0.006% of 166) ================== ============================ Total non-Lewis 0.19555 ( 0.118% of 166) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99849) BD ( 1) N 1 - I 2 ( 62.84%) 0.7927* N 1 s( 6.90%)p13.48( 92.98%)d 0.02( 0.12%) 0.0000 0.2624 0.0104 0.0000 0.0000 0.8157 -0.0023 -0.5141 -0.0015 0.0000 0.0000 -0.0303 -0.0173 0.0053 ( 37.16%) 0.6096* I 2 s( 4.12%)p23.29( 95.88%) 0.2023 0.0156 0.0000 0.0000 -0.9468 0.0536 0.2430 -0.0220 2. (1.99849) BD ( 1) N 1 - I 3 ( 62.84%) 0.7927* N 1 s( 6.90%)p13.48( 92.98%)d 0.02( 0.12%) 0.0000 0.2624 0.0104 0.7065 -0.0020 -0.4079 0.0012 -0.5141 -0.0015 -0.0150 -0.0263 0.0152 0.0086 0.0053 ( 37.16%) 0.6096* I 3 s( 4.12%)p23.29( 95.88%) 0.2023 0.0156 -0.8200 0.0464 0.4734 -0.0268 0.2430 -0.0220 3. (1.99849) BD ( 1) N 1 - I 4 ( 62.84%) 0.7927* N 1 s( 6.90%)p13.48( 92.98%)d 0.02( 0.12%) 0.0000 -0.2624 -0.0104 0.7065 -0.0020 0.4079 -0.0012 0.5141 0.0015 -0.0150 -0.0263 -0.0152 -0.0086 -0.0053 ( 37.16%) 0.6096* I 4 s( 4.12%)p23.29( 95.88%) -0.2023 -0.0156 -0.8200 0.0464 -0.4734 0.0268 -0.2430 0.0220 4. (1.99995) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99889) LP ( 1) N 1 s( 79.31%)p 0.26( 20.64%)d 0.00( 0.05%) 0.0000 0.8905 -0.0047 0.0000 0.0000 0.0000 0.0000 0.4542 0.0119 0.0000 0.0000 0.0000 0.0000 -0.0214 6. (1.99963) LP ( 1) I 2 s( 83.33%)p 0.20( 16.67%) 0.9129 -0.0014 0.0000 0.0000 0.0926 -0.0077 -0.3975 -0.0009 7. (1.98248) LP ( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 0.0118 0.0000 0.0000 0.0000 0.0000 8. (1.95460) LP ( 3) I 2 s( 12.57%)p 6.95( 87.43%) 0.3546 0.0005 0.0000 0.0000 0.3028 0.0045 0.8846 0.0089 9. (1.99963) LP ( 1) I 3 s( 83.33%)p 0.20( 16.67%) 0.9129 -0.0014 0.0802 -0.0066 -0.0463 0.0038 -0.3975 -0.0009 10. (1.98248) LP ( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.0059 0.8660 0.0102 0.0000 0.0000 11. (1.95460) LP ( 3) I 3 s( 12.57%)p 6.95( 87.43%) 0.3546 0.0005 0.2622 0.0039 -0.1514 -0.0022 0.8846 0.0089 12. (1.99963) LP ( 1) I 4 s( 83.33%)p 0.20( 16.67%) 0.9129 -0.0014 -0.0802 0.0066 -0.0463 0.0038 -0.3975 -0.0009 13. (1.98248) LP ( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 -0.0059 0.8660 0.0102 0.0000 0.0000 14. (1.95460) LP ( 3) I 4 s( 12.57%)p 6.95( 87.43%) 0.3546 0.0005 -0.2622 -0.0039 -0.1514 -0.0022 0.8846 0.0089 15. (0.00136) RY*( 1) N 1 s( 76.48%)p 0.05( 3.80%)d 0.26( 19.72%) 0.0000 -0.0083 0.8745 0.0000 0.0000 0.0000 0.0000 0.0095 -0.1947 0.0000 0.0000 0.0000 0.0000 -0.4441 16. (0.00104) RY*( 2) N 1 s( 0.00%)p 1.00( 71.90%)d 0.39( 28.10%) 0.0000 0.0000 0.0000 -0.0093 0.8479 0.0000 0.0000 0.0000 0.0000 -0.5299 -0.0131 0.0000 0.0000 0.0000 17. (0.00104) RY*( 3) N 1 s( 0.00%)p 1.00( 71.90%)d 0.39( 28.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0093 0.8479 0.0000 0.0000 0.0000 0.0000 -0.0131 -0.5299 0.0000 18. (0.00037) RY*( 4) N 1 s( 0.00%)p 1.00( 20.28%)d 3.93( 79.72%) 0.0000 0.0000 0.0000 -0.0021 0.4503 0.0000 0.0000 0.0000 0.0000 0.7331 -0.5096 0.0000 0.0000 0.0000 19. (0.00037) RY*( 5) N 1 s( 0.00%)p 1.00( 20.28%)d 3.93( 79.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.4503 0.0000 0.0000 0.0000 0.0000 -0.5096 0.7331 0.0000 20. (0.00031) RY*( 6) N 1 s( 3.03%)p31.76( 96.20%)d 0.26( 0.77%) 0.0000 -0.0112 0.1737 0.0000 0.0000 0.0000 0.0000 -0.0060 0.9808 0.0000 0.0000 0.0000 0.0000 -0.0879 21. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 8.00%)d11.50( 92.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0418 0.2798 0.0000 0.0000 0.0000 0.0000 0.8595 0.4257 0.0000 22. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 8.00%)d11.50( 92.00%) 0.0000 0.0000 0.0000 0.0418 0.2798 0.0000 0.0000 0.0000 0.0000 0.4257 0.8595 0.0000 0.0000 0.0000 23. (0.00000) RY*( 9) N 1 s( 20.49%)p 0.00( 0.06%)d 3.88( 79.45%) 24. (0.00070) RY*( 1) I 2 s( 8.18%)p11.22( 91.82%) -0.0062 0.2859 0.0000 0.0000 0.0573 0.8734 -0.0178 -0.3896 25. (0.00052) RY*( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0118 0.9999 0.0000 0.0000 0.0000 0.0000 26. (0.00027) RY*( 3) I 2 s( 17.07%)p 4.86( 82.93%) -0.0004 0.4131 0.0000 0.0000 -0.0016 0.2547 -0.0096 0.8743 27. (0.00001) RY*( 4) I 2 s( 74.73%)p 0.34( 25.27%) 28. (0.00070) RY*( 1) I 3 s( 8.18%)p11.22( 91.82%) -0.0062 0.2859 0.0496 0.7564 -0.0287 -0.4367 -0.0178 -0.3896 29. (0.00052) RY*( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0059 0.5000 -0.0102 0.8660 0.0000 0.0000 30. (0.00027) RY*( 3) I 3 s( 17.07%)p 4.86( 82.93%) -0.0004 0.4131 -0.0014 0.2206 0.0008 -0.1273 -0.0096 0.8743 31. (0.00001) RY*( 4) I 3 s( 74.73%)p 0.34( 25.27%) 32. (0.00070) RY*( 1) I 4 s( 8.18%)p11.22( 91.82%) -0.0062 0.2859 -0.0496 -0.7564 -0.0287 -0.4367 -0.0178 -0.3896 33. (0.00052) RY*( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0059 -0.5000 -0.0102 0.8660 0.0000 0.0000 34. (0.00027) RY*( 3) I 4 s( 17.07%)p 4.86( 82.93%) -0.0004 0.4131 0.0014 -0.2206 0.0008 -0.1273 -0.0096 0.8743 35. (0.00001) RY*( 4) I 4 s( 74.73%)p 0.34( 25.27%) 36. (0.06204) BD*( 1) N 1 - I 2 ( 37.16%) 0.6096* N 1 s( 6.90%)p13.48( 92.98%)d 0.02( 0.12%) 0.0000 -0.2624 -0.0104 0.0000 0.0000 -0.8157 0.0023 0.5141 0.0015 0.0000 0.0000 0.0303 0.0173 -0.0053 ( 62.84%) -0.7927* I 2 s( 4.12%)p23.29( 95.88%) -0.2023 -0.0156 0.0000 0.0000 0.9468 -0.0536 -0.2430 0.0220 37. (0.06204) BD*( 1) N 1 - I 3 ( 37.16%) 0.6096* N 1 s( 6.90%)p13.48( 92.98%)d 0.02( 0.12%) 0.0000 -0.2624 -0.0104 -0.7065 0.0020 0.4079 -0.0012 0.5141 0.0015 0.0150 0.0263 -0.0152 -0.0086 -0.0053 ( 62.84%) -0.7927* I 3 s( 4.12%)p23.29( 95.88%) -0.2023 -0.0156 0.8200 -0.0464 -0.4734 0.0268 -0.2430 0.0220 38. (0.06204) BD*( 1) N 1 - I 4 ( 37.16%) 0.6096* N 1 s( 6.90%)p13.48( 92.98%)d 0.02( 0.12%) 0.0000 0.2624 0.0104 -0.7065 0.0020 -0.4079 0.0012 -0.5141 -0.0015 0.0150 0.0263 0.0152 0.0086 0.0053 ( 62.84%) -0.7927* I 4 s( 4.12%)p23.29( 95.88%) 0.2023 0.0156 0.8200 -0.0464 0.4734 -0.0268 0.2430 -0.0220 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - I 2 108.1 90.0 122.4 90.0 14.3 76.1 270.0 4.2 2. BD ( 1) N 1 - I 3 108.1 330.0 122.4 330.0 14.3 76.1 150.0 4.2 3. BD ( 1) N 1 - I 4 108.1 210.0 122.4 210.0 14.3 76.1 30.0 4.2 7. LP ( 2) I 2 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 3) I 2 -- -- 19.0 90.0 -- -- -- -- 10. LP ( 2) I 3 -- -- 90.0 60.0 -- -- -- -- 11. LP ( 3) I 3 -- -- 19.0 330.0 -- -- -- -- 13. LP ( 2) I 4 -- -- 90.0 120.0 -- -- -- -- 14. LP ( 3) I 4 -- -- 19.0 210.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 7. LP ( 2) I 2 / 37. BD*( 1) N 1 - I 3 1.10 0.20 0.013 7. LP ( 2) I 2 / 38. BD*( 1) N 1 - I 4 1.10 0.20 0.013 8. LP ( 3) I 2 / 37. BD*( 1) N 1 - I 3 2.33 0.24 0.021 8. LP ( 3) I 2 / 38. BD*( 1) N 1 - I 4 2.33 0.24 0.021 10. LP ( 2) I 3 / 36. BD*( 1) N 1 - I 2 1.10 0.20 0.013 10. LP ( 2) I 3 / 38. BD*( 1) N 1 - I 4 1.10 0.20 0.013 11. LP ( 3) I 3 / 36. BD*( 1) N 1 - I 2 2.33 0.24 0.021 11. LP ( 3) I 3 / 38. BD*( 1) N 1 - I 4 2.33 0.24 0.021 13. LP ( 2) I 4 / 36. BD*( 1) N 1 - I 2 1.10 0.20 0.013 13. LP ( 2) I 4 / 37. BD*( 1) N 1 - I 3 1.10 0.20 0.013 14. LP ( 3) I 4 / 36. BD*( 1) N 1 - I 2 2.33 0.24 0.021 14. LP ( 3) I 4 / 37. BD*( 1) N 1 - I 3 2.33 0.24 0.021 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (I3N) 1. BD ( 1) N 1 - I 2 1.99849 -0.49971 2. BD ( 1) N 1 - I 3 1.99849 -0.49971 3. BD ( 1) N 1 - I 4 1.99849 -0.49971 4. CR ( 1) N 1 1.99995 -14.38220 5. LP ( 1) N 1 1.99889 -0.67852 6. LP ( 1) I 2 1.99963 -0.61211 7. LP ( 2) I 2 1.98248 -0.29156 37(v),38(v) 8. LP ( 3) I 2 1.95460 -0.33440 37(v),38(v) 9. LP ( 1) I 3 1.99963 -0.61211 10. LP ( 2) I 3 1.98248 -0.29156 36(v),38(v) 11. LP ( 3) I 3 1.95460 -0.33440 36(v),38(v) 12. LP ( 1) I 4 1.99963 -0.61211 13. LP ( 2) I 4 1.98248 -0.29156 36(v),37(v) 14. LP ( 3) I 4 1.95460 -0.33440 36(v),37(v) 15. RY*( 1) N 1 0.00136 1.09057 16. RY*( 2) N 1 0.00104 0.98252 17. RY*( 3) N 1 0.00104 0.98252 18. RY*( 4) N 1 0.00037 1.48631 19. RY*( 5) N 1 0.00037 1.48631 20. RY*( 6) N 1 0.00031 0.68875 21. RY*( 7) N 1 0.00022 1.64411 22. RY*( 8) N 1 0.00022 1.64411 23. RY*( 9) N 1 0.00000 1.57283 24. RY*( 1) I 2 0.00070 1.52591 25. RY*( 2) I 2 0.00052 0.41291 26. RY*( 3) I 2 0.00027 1.99010 27. RY*( 4) I 2 0.00001 6.75921 28. RY*( 1) I 3 0.00070 1.52591 29. RY*( 2) I 3 0.00052 0.41291 30. RY*( 3) I 3 0.00027 1.99010 31. RY*( 4) I 3 0.00001 6.75921 32. RY*( 1) I 4 0.00070 1.52591 33. RY*( 2) I 4 0.00052 0.41291 34. RY*( 3) I 4 0.00027 1.99010 35. RY*( 4) I 4 0.00001 6.75921 36. BD*( 1) N 1 - I 2 0.06204 -0.09534 37. BD*( 1) N 1 - I 3 0.06204 -0.09534 38. BD*( 1) N 1 - I 4 0.06204 -0.09534 ------------------------------- Total Lewis 165.80445 ( 99.8822%) Valence non-Lewis 0.18612 ( 0.1121%) Rydberg non-Lewis 0.00943 ( 0.0057%) ------------------------------- Total unit 1 166.00000 (100.0000%) Charge unit 1 0.00000 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Full mass-weighted force constant matrix: Low frequencies --- -12.7384 -12.7323 -6.2910 -0.0040 0.0188 0.0633 Low frequencies --- 101.0326 101.0333 147.4125 Diagonal vibrational polarizability: 12.5289862 12.5317076 1.3364958 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E E A1 Frequencies -- 101.0325 101.0333 147.4125 Red. masses -- 115.8402 115.8408 103.1305 Frc consts -- 0.6967 0.6967 1.3204 IR Inten -- 1.0182 1.0177 0.8959 Atom AN X Y Z X Y Z X Y Z 1 7 -0.31 0.00 0.00 0.00 0.31 0.00 0.00 0.00 -0.46 2 53 0.56 0.00 0.00 0.00 0.54 0.01 0.00 0.51 0.02 3 53 -0.26 0.47 -0.01 -0.47 -0.29 0.00 0.44 -0.26 0.02 4 53 -0.26 -0.47 0.01 0.47 -0.29 0.00 -0.44 -0.26 0.02 4 5 6 A1 E E Frequencies -- 356.3257 466.6776 466.6778 Red. masses -- 14.8494 14.7171 14.7171 Frc consts -- 1.1108 1.8885 1.8885 IR Inten -- 1.0713 79.6702 79.7047 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 2 53 0.00 0.03 -0.04 -0.01 0.00 0.00 0.00 -0.06 0.02 3 53 0.03 -0.02 -0.04 -0.05 0.02 0.02 0.02 -0.03 -0.01 4 53 -0.03 -0.02 -0.04 -0.05 -0.02 -0.02 -0.02 -0.03 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 53 and mass 126.90040 Atom 3 has atomic number 53 and mass 126.90040 Atom 4 has atomic number 53 and mass 126.90040 Molecular mass: 394.70427 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2951.961432951.961435859.74278 X -0.44721 0.89443 0.00000 Y 0.89443 0.44721 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02934 0.02934 0.01478 Rotational constants (GHZ): 0.61137 0.61137 0.30799 Zero-point vibrational energy 9804.4 (Joules/Mol) 2.34330 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.36 145.36 212.09 512.67 671.44 (Kelvin) 671.44 Zero-point correction= 0.003734 (Hartree/Particle) Thermal correction to Energy= 0.009534 Thermal correction to Enthalpy= 0.010478 Thermal correction to Gibbs Free Energy= -0.030447 Sum of electronic and zero-point Energies= -88.804854 Sum of electronic and thermal Energies= -88.799054 Sum of electronic and thermal Enthalpies= -88.798110 Sum of electronic and thermal Free Energies= -88.839036 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.983 15.974 86.135 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.811 Rotational 0.889 2.981 30.118 Vibrational 4.205 10.012 12.206 Vibration 1 0.604 1.948 3.434 Vibration 2 0.604 1.948 3.434 Vibration 3 0.617 1.905 2.705 Vibration 4 0.732 1.562 1.138 Vibration 5 0.824 1.324 0.747 Vibration 6 0.824 1.324 0.747 Q Log10(Q) Ln(Q) Total Bot 0.101073D+15 14.004637 32.246868 Total V=0 0.527573D+16 15.722283 36.201893 Vib (Bot) 0.384591D+00 -0.415001 -0.955576 Vib (Bot) 1 0.203090D+01 0.307688 0.708477 Vib (Bot) 2 0.203088D+01 0.307684 0.708469 Vib (Bot) 3 0.137654D+01 0.138789 0.319573 Vib (Bot) 4 0.515645D+00 -0.287649 -0.662337 Vib (Bot) 5 0.362446D+00 -0.440756 -1.014879 Vib (Bot) 6 0.362446D+00 -0.440757 -1.014880 Vib (V=0) 0.200745D+02 1.302644 2.999450 Vib (V=0) 1 0.259154D+01 0.413558 0.952252 Vib (V=0) 2 0.259152D+01 0.413555 0.952246 Vib (V=0) 3 0.196453D+01 0.293260 0.675256 Vib (V=0) 4 0.121825D+01 0.085738 0.197419 Vib (V=0) 5 0.111755D+01 0.048267 0.111138 Vib (V=0) 6 0.111755D+01 0.048267 0.111138 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308222D+09 8.488863 19.546329 Rotational 0.852658D+06 5.930775 13.656114 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000063367 2 53 0.000000594 0.000064446 -0.000021122 3 53 0.000055515 -0.000032737 -0.000021122 4 53 -0.000056109 -0.000031708 -0.000021122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064446 RMS 0.000038530 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067821 RMS 0.000044400 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.08955 R2 0.01493 0.08955 R3 0.01493 0.01493 0.08955 A1 0.00855 0.00855 -0.01359 0.08797 A2 0.01921 -0.00853 0.02230 -0.06392 0.18472 A3 -0.00853 0.01921 0.02230 -0.06392 -0.02156 D1 0.01856 0.01855 0.01419 0.02224 0.03369 A3 D1 A3 0.18473 D1 0.03370 0.07637 ITU= 0 Eigenvalues --- 0.06657 0.06901 0.07878 0.13730 0.21189 Eigenvalues --- 0.23888 Angle between quadratic step and forces= 17.77 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036516 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.43D-08 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12644 0.00007 0.00000 0.00063 0.00063 4.12707 R2 4.12644 0.00007 0.00000 0.00063 0.00063 4.12707 R3 4.12644 0.00007 0.00000 0.00063 0.00063 4.12707 A1 1.93470 0.00000 0.00000 -0.00011 -0.00011 1.93458 A2 1.93470 0.00000 0.00000 -0.00011 -0.00011 1.93458 A3 1.93470 0.00000 0.00000 -0.00011 -0.00011 1.93458 D1 2.15628 0.00000 0.00000 -0.00030 -0.00030 2.15598 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.000492 0.001800 YES RMS Displacement 0.000365 0.001200 YES Predicted change in Energy=-6.440332D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1836 -DE/DX = 0.0001 ! ! R2 R(1,3) 2.1836 -DE/DX = 0.0001 ! ! R3 R(1,4) 2.1836 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 110.8499 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.8499 -DE/DX = 0.0 ! ! A3 A(3,1,4) 110.8499 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 123.5459 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-102-1-1\Freq\RB3LYP\Gen\I3N1\RCS-ROLE-4\01-May-2019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq\\NI3 Opt\\0,1\N,0.,0.0000006162,0.0322207377\I,0.0191322583,2.0760125343,-0 .6445343086\I,1.7883129305,-1.0545743646,-0.6445343086\I,-1.8074451888 ,-1.0214363211,-0.6445343086\\Version=ES64L-G09RevD.01\State=1-A1\HF=- 88.8085885\RMSD=3.569e-10\RMSF=3.853e-05\ZeroPoint=0.0037343\Thermal=0 .0095342\Dipole=0.,0.,-0.5157324\DipoleDeriv=1.0239995,0.0000022,-0.00 00003,0.0000022,1.0242351,-0.0000342,-0.0000019,-0.0002039,-0.1391879, 0.0741931,-0.0076611,0.0014478,-0.0076611,-0.7570307,0.1571001,0.00285 66,0.3099611,0.0463628,-0.5425258,0.3637248,0.1353177,0.3637991,-0.140 2422,-0.0797953,0.2669665,-0.1574031,0.0463877,-0.5557953,-0.3560648,- 0.1367653,-0.3561391,-0.1269728,-0.0772878,-0.2698221,-0.1524561,0.046 3877\Polar=96.3230752,0.0000065,96.3237755,-0.0000129,-0.0014051,13.14 24763\PG=C03V [C3(N1),3SGV(I1)]\NImag=0\\0.10915900,0.,0.10915908,0.00 000007,0.00000722,0.06330273,-0.01571276,-0.00038103,0.00014876,0.0187 4056,-0.00038103,-0.05705475,0.01614187,0.00062113,0.08613240,0.000221 70,0.02405666,-0.02109648,-0.00016565,-0.01797451,0.01181126,-0.046391 23,0.01809100,0.01390573,-0.00130406,0.01064947,-0.00072561,0.06874653 ,0.01808985,-0.02638017,-0.00820158,0.01167663,-0.01474867,-0.00303423 ,-0.02949209,0.03612644,0.02072282,-0.01222214,-0.02109980,-0.00297364 ,0.00094369,0.00464261,-0.01548355,0.00913071,0.01181126,-0.04705114,- 0.01770997,-0.01405453,-0.00172003,-0.01088963,0.00066956,-0.02105500, -0.00027342,-0.00226492,0.06982236,-0.01770882,-0.02572026,-0.00794390 ,-0.01191679,-0.01433270,-0.00304709,0.00075374,0.00500227,0.00214551, 0.02887096,0.03505061,-0.02094456,-0.01183814,-0.02109980,0.00299053,0 .00088872,0.00464261,0.00230408,0.00210341,0.00464261,0.01564920,0.008 84380,0.01181126\\0.,0.,-0.00006337,-0.00000059,-0.00006445,0.00002112 ,-0.00005551,0.00003274,0.00002112,0.00005611,0.00003171,0.00002112\\\ @ "THE TIME HAS COME", THE WALRUS SAID, "TO TALK OF MANY THINGS, OF SHOES AND SHIPS AND SEALING WAX, OF CABBAGES AND KINGS, AND WHY THE SEA IS BOILING HOT, AND WHETHER PIGS HAVE WINGS." Job cpu time: 0 days 0 hours 0 minutes 30.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 1 19:54:54 2019.