Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/rds/general/user/rcs-role-4/home/run/10056621/Gau-40564.inp" -scrdir="/rds/general/user/rcs-role-4/home/run/10056621/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 40565. 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 9-May-2019 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.154174.pbs/rwf ----------------------------------------------------- # freq b3lyp/lanl2dz pop=(nbo,full) geom=connectivity ----------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=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; -------- NI3 FREQ -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0.54206 0.3528 0. I -1.15571 1.72662 0. I 0.54206 -0.88661 1.7983 I 0.54206 -0.88661 -1.7983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 0.542057 0.352804 0.000000 2 53 0 -1.155706 1.726622 0.000000 3 53 0 0.542057 -0.886609 1.798303 4 53 0 0.542057 -0.886609 -1.798303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183981 0.000000 3 I 2.184042 3.597953 0.000000 4 I 2.184042 3.597953 3.596606 0.000000 Stoichiometry I3N Framework group CS[SG(IN),X(I2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.542057 0.352804 0.000000 2 53 0 -1.155706 1.726622 0.000000 3 53 0 0.542057 -0.886609 1.798303 4 53 0 0.542057 -0.886609 -1.798303 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6111562 0.6105506 0.3077170 Standard basis: LANL2DZ (5D, 7F) There are 21 symmetry adapted cartesian basis functions of A' symmetry. There are 12 symmetry adapted cartesian basis functions of A" symmetry. There are 21 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. 33 basis functions, 61 primitive gaussians, 33 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 57.2404039040 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 595 LenC2= 154 LenP2D= 595. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 33 RedAO= T EigKep= 7.48D-02 NBF= 21 12 NBsUse= 33 1.00D-06 EigRej= -1.00D+00 NBFU= 21 12 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= 5.91D+03 ExpMxC= 2.05D+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') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1041599. 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) = -88.8061417937 A.U. after 15 cycles NFock= 15 Conv=0.70D-08 -V/T= 2.3902 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 33 NBasis= 33 NAE= 14 NBE= 14 NFC= 0 NFV= 0 NROrb= 33 NOA= 14 NOB= 14 NVA= 19 NVB= 19 **** Warning!!: The smallest alpha delta epsilon is 0.81376634D-01 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 595 LenC2= 154 LenP2D= 595. LDataN: DoStor=T MaxTD1= 5 Len= 102 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=1018978. Defaulting to unpruned grid for atomic number 53. 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 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.22D-15 8.33D-09 XBig12= 2.30D+02 9.08D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.22D-15 8.33D-09 XBig12= 1.83D+01 1.59D+00. 12 vectors produced by pass 2 Test12= 2.22D-15 8.33D-09 XBig12= 6.45D-01 2.68D-01. 12 vectors produced by pass 3 Test12= 2.22D-15 8.33D-09 XBig12= 3.94D-03 2.62D-02. 12 vectors produced by pass 4 Test12= 2.22D-15 8.33D-09 XBig12= 2.14D-05 1.79D-03. 12 vectors produced by pass 5 Test12= 2.22D-15 8.33D-09 XBig12= 1.78D-08 4.88D-05. 3 vectors produced by pass 6 Test12= 2.22D-15 8.33D-09 XBig12= 6.62D-12 8.19D-07. 1 vectors produced by pass 7 Test12= 2.22D-15 8.33D-09 XBig12= 2.63D-15 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 76 with 12 vectors. Isotropic polarizability for W= 0.000000 71.62 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 (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.46224 -0.88518 -0.70314 -0.70310 -0.63728 Alpha occ. eigenvalues -- -0.42510 -0.42505 -0.37473 -0.30354 -0.30351 Alpha occ. eigenvalues -- -0.28256 -0.28252 -0.26941 -0.25672 Alpha virt. eigenvalues -- -0.17534 -0.09607 -0.09602 0.33746 0.33749 Alpha virt. eigenvalues -- 0.34075 0.35882 0.36384 0.36388 0.40271 Alpha virt. eigenvalues -- 0.40275 0.44466 0.50386 0.58940 0.58962 Alpha virt. eigenvalues -- 0.98301 8.59169 10.21726 10.21912 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.46224 -0.88518 -0.70314 -0.70310 -0.63728 1 1 N 1S 0.99828 -0.20006 -0.00003 0.00000 0.11933 2 2S 0.00940 0.40722 0.00007 0.00000 -0.25770 3 3S -0.00475 0.45268 0.00007 0.00000 -0.34146 4 4PX -0.00153 -0.09043 -0.08416 0.00000 0.01558 5 4PY -0.00099 -0.05880 0.12952 0.00000 0.01013 6 4PZ 0.00000 0.00000 0.00000 0.15439 0.00000 7 5PX 0.00115 -0.05026 -0.02497 0.00000 0.01276 8 5PY 0.00075 -0.03271 0.03843 0.00000 0.00830 9 5PZ 0.00000 0.00000 0.00000 0.04579 0.00000 10 2 I 1S 0.00005 0.09131 0.31512 0.00000 0.21171 11 2S 0.00052 0.12186 0.50189 0.00000 0.35897 12 3PX 0.00021 0.04506 0.02954 0.00000 -0.04417 13 3PY -0.00018 -0.04542 -0.02653 0.00000 0.02751 14 3PZ 0.00000 0.00000 0.00000 0.01592 0.00000 15 4PX 0.00024 0.00246 0.00438 0.00000 -0.01442 16 4PY -0.00039 0.00291 -0.01504 0.00000 0.00396 17 4PZ 0.00000 0.00000 0.00000 0.00033 0.00000 18 3 I 1S 0.00005 0.09132 -0.15760 0.27295 0.21162 19 2S 0.00052 0.12186 -0.25100 0.43475 0.35882 20 3PX -0.00001 -0.00613 -0.00563 -0.00527 -0.00560 21 3PY 0.00015 0.03338 -0.00083 0.02457 -0.03180 22 3PZ -0.00023 -0.05424 0.02351 -0.02474 0.04078 23 4PX -0.00013 0.00335 0.00381 -0.00692 -0.00529 24 4PY 0.00019 0.00152 -0.00170 0.00343 -0.01011 25 4PZ -0.00039 0.00096 0.00665 -0.01118 0.00966 26 4 I 1S 0.00005 0.09132 -0.15760 -0.27295 0.21162 27 2S 0.00052 0.12186 -0.25100 -0.43475 0.35882 28 3PX -0.00001 -0.00613 -0.00563 0.00527 -0.00560 29 3PY 0.00015 0.03338 -0.00083 -0.02457 -0.03180 30 3PZ 0.00023 0.05424 -0.02351 -0.02474 -0.04078 31 4PX -0.00013 0.00335 0.00381 0.00692 -0.00529 32 4PY 0.00019 0.00152 -0.00170 -0.00343 -0.01011 33 4PZ 0.00039 -0.00096 -0.00665 -0.01118 -0.00966 6 7 8 9 10 O O O O O Eigenvalues -- -0.42510 -0.42505 -0.37473 -0.30354 -0.30351 1 1 N 1S -0.00002 0.00000 -0.04798 -0.00001 0.00000 2 2S 0.00005 0.00000 0.12662 0.00000 0.00000 3 3S 0.00004 0.00000 0.11619 0.00009 0.00000 4 4PX -0.26317 0.00000 0.38412 0.06066 0.00000 5 4PY 0.40508 0.00000 0.24951 -0.09356 0.00000 6 4PZ 0.00000 0.48310 0.00000 0.00000 -0.11146 7 5PX -0.13618 0.00000 0.21713 0.02045 0.00000 8 5PY 0.20962 0.00000 0.14105 -0.03160 0.00000 9 5PZ 0.00000 0.24997 0.00000 0.00000 -0.03758 10 2 I 1S -0.09271 0.00000 0.01875 -0.00667 0.00000 11 2S -0.21157 0.00000 0.05081 -0.00939 0.00000 12 3PX 0.25101 0.00000 0.06565 -0.23132 0.00000 13 3PY -0.17401 0.00000 0.20145 -0.10253 0.00000 14 3PZ 0.00000 0.11600 0.00000 0.00000 0.38582 15 4PX 0.11339 0.00000 0.05664 -0.18119 0.00000 16 4PY -0.09535 0.00000 0.14739 -0.10181 0.00000 17 4PZ 0.00000 0.06555 0.00000 0.00000 0.34294 18 3 I 1S 0.04640 -0.08026 0.01875 0.00336 -0.00579 19 2S 0.10588 -0.18315 0.05080 0.00474 -0.00816 20 3PX -0.05732 -0.01010 0.17454 -0.05829 -0.26310 21 3PY -0.01800 0.19942 0.03395 0.31893 0.00723 22 3PZ 0.17267 -0.18293 0.11527 0.14990 0.12630 23 4PX -0.02553 -0.01760 0.13248 -0.05495 -0.22847 24 4PY -0.00033 0.09567 0.03074 0.27487 0.02147 25 4PZ 0.08977 -0.08991 0.08029 0.14291 0.09563 26 4 I 1S 0.04640 0.08026 0.01875 0.00336 0.00579 27 2S 0.10588 0.18315 0.05080 0.00474 0.00816 28 3PX -0.05732 0.01010 0.17454 -0.05829 0.26310 29 3PY -0.01800 -0.19942 0.03395 0.31893 -0.00723 30 3PZ -0.17267 -0.18293 -0.11527 -0.14990 0.12630 31 4PX -0.02553 0.01760 0.13248 -0.05495 0.22847 32 4PY -0.00033 -0.09567 0.03074 0.27487 -0.02147 33 4PZ -0.08977 -0.08991 -0.08029 -0.14291 0.09563 11 12 13 14 15 O O O O V Eigenvalues -- -0.28256 -0.28252 -0.26941 -0.25672 -0.17534 1 1 N 1S -0.00003 0.00000 0.00000 -0.06776 -0.07557 2 2S 0.00007 0.00000 0.00000 0.16043 0.14409 3 3S 0.00015 0.00000 0.00000 0.27308 0.50645 4 4PX 0.03335 0.00000 0.00000 0.29978 -0.37596 5 4PY -0.05105 0.00000 0.00000 0.19476 -0.24430 6 4PZ 0.00000 -0.06112 0.00024 0.00000 0.00000 7 5PX 0.00946 0.00000 0.00000 0.18533 -0.24982 8 5PY -0.01441 0.00000 0.00000 0.12042 -0.16234 9 5PZ 0.00000 -0.01730 0.00008 0.00000 0.00000 10 2 I 1S -0.00756 0.00000 0.00000 -0.00895 -0.02935 11 2S -0.01794 0.00000 0.00000 -0.00380 -0.07514 12 3PX 0.18375 0.00000 0.00000 -0.28887 -0.15132 13 3PY 0.39464 0.00000 0.00000 -0.07912 0.22789 14 3PZ 0.00000 0.21406 0.35333 0.00000 0.00000 15 4PX 0.16460 0.00000 0.00000 -0.25414 -0.18834 16 4PY 0.34597 0.00000 0.00000 -0.09261 0.26978 17 4PZ 0.00000 0.19609 0.31189 0.00000 0.00000 18 3 I 1S 0.00378 -0.00657 0.00004 -0.00895 -0.02933 19 2S 0.00899 -0.01560 0.00008 -0.00379 -0.07510 20 3PX -0.27332 0.27252 0.16659 -0.21417 0.07228 21 3PY 0.08164 0.16710 -0.25738 -0.19360 -0.11632 22 3PZ -0.00756 0.22606 -0.17773 0.07882 0.23671 23 4PX -0.24405 0.23860 0.14709 -0.20415 0.08048 24 4PY 0.07570 0.15168 -0.22732 -0.16906 -0.14402 25 4PZ -0.00215 0.19891 -0.15696 0.05262 0.28458 26 4 I 1S 0.00378 0.00657 -0.00004 -0.00895 -0.02933 27 2S 0.00899 0.01560 -0.00008 -0.00379 -0.07510 28 3PX -0.27332 -0.27252 -0.16659 -0.21417 0.07228 29 3PY 0.08164 -0.16710 0.25738 -0.19360 -0.11632 30 3PZ 0.00756 0.22606 -0.17773 -0.07882 -0.23671 31 4PX -0.24405 -0.23860 -0.14709 -0.20415 0.08048 32 4PY 0.07570 -0.15168 0.22732 -0.16906 -0.14402 33 4PZ 0.00215 0.19891 -0.15696 -0.05262 -0.28458 16 17 18 19 20 V V V V V Eigenvalues -- -0.09607 -0.09602 0.33746 0.33749 0.34075 1 1 N 1S 0.00000 0.00000 0.00000 -0.00005 -0.00718 2 2S 0.00000 -0.00001 0.00000 0.00017 -0.00788 3 3S 0.00000 0.00006 0.00000 0.00023 0.20387 4 4PX 0.00000 0.30960 0.00000 -0.19561 0.15762 5 4PY 0.00000 -0.47651 0.00000 0.30253 0.09972 6 4PZ 0.56821 0.00000 -0.35987 0.00000 0.00000 7 5PX 0.00000 0.31327 0.00000 0.40681 -0.00782 8 5PY 0.00000 -0.48220 0.00000 -0.62533 0.00056 9 5PZ 0.57478 0.00000 0.74524 0.00000 0.00000 10 2 I 1S 0.00000 0.09917 0.00000 0.08435 -0.01225 11 2S 0.00000 0.31213 0.00000 0.33637 -0.02752 12 3PX 0.00000 0.28382 0.00000 -0.77008 0.58114 13 3PY 0.00000 -0.20066 0.00000 0.63519 0.46583 14 3PZ -0.04411 0.00000 0.07155 0.00000 0.00000 15 4PX 0.00000 0.52223 0.00000 1.15718 -0.59613 16 4PY 0.00000 -0.36946 0.00000 -0.96270 -0.40656 17 4PZ -0.07820 0.00000 -0.03495 0.00000 0.00000 18 3 I 1S -0.08587 -0.04959 -0.07315 -0.04227 -0.01154 19 2S -0.27023 -0.15608 -0.29139 -0.16834 -0.02456 20 3PX -0.00684 -0.02794 -0.02056 0.03131 0.64058 21 3PY -0.19406 -0.07519 0.51445 0.23902 0.36862 22 3PZ 0.23114 0.15884 -0.69574 -0.44165 0.07196 23 4PX -0.01302 -0.05010 0.02054 -0.01116 -0.60825 24 4PY -0.35590 -0.14014 -0.74632 -0.40382 -0.37946 25 4PZ 0.42602 0.29117 1.06934 0.63620 -0.02542 26 4 I 1S 0.08587 -0.04959 0.07315 -0.04227 -0.01154 27 2S 0.27023 -0.15608 0.29139 -0.16834 -0.02456 28 3PX 0.00684 -0.02794 0.02056 0.03131 0.64058 29 3PY 0.19406 -0.07519 -0.51445 0.23902 0.36862 30 3PZ 0.23114 -0.15884 -0.69574 0.44165 -0.07196 31 4PX 0.01302 -0.05010 -0.02054 -0.01116 -0.60825 32 4PY 0.35590 -0.14014 0.74632 -0.40382 -0.37946 33 4PZ 0.42602 -0.29117 1.06934 -0.63620 0.02542 21 22 23 24 25 V V V V V Eigenvalues -- 0.35882 0.36384 0.36388 0.40271 0.40275 1 1 N 1S 0.00287 0.00000 0.00001 0.00000 0.00000 2 2S -0.22067 0.00000 -0.00146 0.00022 0.00000 3 3S 0.88531 0.00000 0.00587 -0.00077 0.00000 4 4PX 0.29379 0.00000 -0.00035 0.01193 0.00000 5 4PY 0.19172 0.00000 0.00546 -0.01930 0.00000 6 4PZ 0.00000 0.00489 0.00000 0.00000 -0.02252 7 5PX -0.42450 0.00000 0.06566 0.00649 0.00000 8 5PY -0.27653 0.00000 -0.10757 -0.00858 0.00000 9 5PZ 0.00000 -0.12652 0.00000 0.00000 -0.01089 10 2 I 1S -0.00520 0.00000 -0.03603 -0.01191 0.00000 11 2S -0.04431 0.00000 -0.05197 -0.02375 0.00000 12 3PX 0.39119 0.00000 0.05132 -0.70797 0.00000 13 3PY -0.57008 0.00000 -0.12615 -0.86051 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0.00000 -0.00143 -0.00390 0.00000 27 2S -0.00335 0.00000 -0.00861 -0.01760 -0.00002 28 3PX 0.00000 0.00076 0.00000 0.00000 -0.00002 29 3PY 0.01377 0.00000 0.00182 0.02387 -0.00001 30 3PZ 0.02123 0.00000 0.03014 0.02402 0.00001 31 4PX 0.00000 -0.00587 0.00000 0.00000 -0.00064 32 4PY 0.00793 0.00000 -0.00481 0.01325 -0.00030 33 4PZ 0.01154 0.00000 0.02076 0.00916 0.00029 11 12 13 14 15 11 2S 0.88673 12 3PX 0.00000 0.48576 13 3PY 0.00000 0.00000 0.49380 14 3PZ 0.00000 0.00000 0.00000 0.66646 15 4PX 0.00000 0.25886 0.00000 0.00000 0.28161 16 4PY 0.00000 0.00000 0.29122 0.00000 0.00000 17 4PZ 0.00000 0.00000 0.00000 0.42330 0.00000 18 3 I 1S -0.00002 0.00001 -0.00001 -0.00002 0.00035 19 2S -0.00021 0.00036 -0.00025 -0.00058 0.00159 20 3PX -0.00057 -0.00008 -0.00031 -0.00008 -0.00056 21 3PY -0.00024 -0.00002 -0.00024 -0.00024 0.00051 22 3PZ 0.00034 0.00006 -0.00024 -0.00005 0.00152 23 4PX -0.00276 -0.00071 -0.00422 -0.00085 -0.00039 24 4PY -0.00139 0.00015 -0.00230 -0.00290 0.00218 25 4PZ 0.00152 0.00139 -0.00195 -0.00042 0.00503 26 4 I 1S -0.00002 0.00001 -0.00001 -0.00002 0.00035 27 2S -0.00021 0.00036 -0.00025 -0.00058 0.00159 28 3PX -0.00057 -0.00008 -0.00031 -0.00008 -0.00056 29 3PY -0.00024 -0.00002 -0.00024 -0.00024 0.00051 30 3PZ 0.00034 0.00006 -0.00024 -0.00005 0.00152 31 4PX -0.00276 -0.00071 -0.00422 -0.00085 -0.00039 32 4PY -0.00139 0.00015 -0.00230 -0.00290 0.00218 33 4PZ 0.00152 0.00139 -0.00195 -0.00042 0.00503 16 17 18 19 20 16 4PY 0.33941 17 4PZ 0.00000 0.51527 18 3 I 1S -0.00038 -0.00061 0.32317 19 2S -0.00138 -0.00284 0.43094 0.88674 20 3PX -0.00362 -0.00096 0.00000 0.00000 0.65838 21 3PY -0.00224 -0.00326 0.00000 0.00000 0.00000 22 3PZ -0.00255 -0.00064 0.00000 0.00000 0.00000 23 4PX -0.01113 -0.00265 0.00000 0.00000 0.41744 24 4PY -0.00506 -0.00853 0.00000 0.00000 0.00000 25 4PZ -0.00525 -0.00064 0.00000 0.00000 0.00000 26 4 I 1S -0.00038 -0.00061 0.00000 -0.00002 0.00000 27 2S -0.00138 -0.00284 -0.00002 -0.00021 0.00000 28 3PX -0.00362 -0.00096 0.00000 0.00000 -0.00002 29 3PY -0.00224 -0.00326 0.00000 0.00000 0.00000 30 3PZ -0.00255 -0.00064 -0.00002 -0.00047 0.00000 31 4PX -0.01113 -0.00265 0.00000 0.00000 -0.00045 32 4PY -0.00506 -0.00853 0.00000 0.00000 0.00000 33 4PZ -0.00525 -0.00064 -0.00065 -0.00265 0.00000 21 22 23 24 25 21 3PY 0.56811 22 3PZ 0.00000 0.41942 23 4PX 0.00000 0.00000 0.50727 24 4PY 0.33500 0.00000 0.00000 0.39044 25 4PZ 0.00000 0.22100 0.00000 0.00000 0.23879 26 4 I 1S 0.00000 -0.00002 0.00000 0.00000 -0.00065 27 2S 0.00000 -0.00047 0.00000 0.00000 -0.00265 28 3PX 0.00000 0.00000 -0.00045 0.00000 0.00000 29 3PY 0.00002 0.00000 0.00000 0.00096 0.00000 30 3PZ 0.00000 -0.00119 0.00000 0.00000 -0.01235 31 4PX 0.00000 0.00000 -0.00151 0.00000 0.00000 32 4PY 0.00096 0.00000 0.00000 0.00468 0.00000 33 4PZ 0.00000 -0.01235 0.00000 0.00000 -0.02968 26 27 28 29 30 26 4 I 1S 0.32317 27 2S 0.43094 0.88674 28 3PX 0.00000 0.00000 0.65838 29 3PY 0.00000 0.00000 0.00000 0.56811 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.41942 31 4PX 0.00000 0.00000 0.41744 0.00000 0.00000 32 4PY 0.00000 0.00000 0.00000 0.33500 0.00000 33 4PZ 0.00000 0.00000 0.00000 0.00000 0.22100 31 32 33 31 4PX 0.50727 32 4PY 0.00000 0.39044 33 4PZ 0.00000 0.00000 0.23879 Gross orbital populations: 1 1 1 N 1S 1.99896 2 2S 0.94518 3 3S 1.04573 4 4PX 0.90544 5 4PY 0.83720 6 4PZ 0.78743 7 5PX 0.46088 8 5PY 0.41069 9 5PZ 0.37405 10 2 I 1S 0.73975 11 2S 1.24306 12 3PX 0.81211 13 3PY 0.82989 14 3PZ 1.08299 15 4PX 0.53644 16 4PY 0.60506 17 4PZ 0.89547 18 3 I 1S 0.73975 19 2S 1.24306 20 3PX 1.07021 21 3PY 0.93596 22 3PZ 0.71873 23 4PX 0.89103 24 4PY 0.70184 25 4PZ 0.44425 26 4 I 1S 0.73975 27 2S 1.24306 28 3PX 1.07021 29 3PY 0.93596 30 3PZ 0.71873 31 4PX 0.89103 32 4PY 0.70184 33 4PZ 0.44425 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.579694 0.061935 0.061967 0.061967 2 I 0.061935 6.800815 -0.058994 -0.058994 3 I 0.061967 -0.058994 6.801082 -0.059218 4 I 0.061967 -0.058994 -0.059218 6.801082 Mulliken charges: 1 1 N -0.765563 2 I 0.255237 3 I 0.255163 4 I 0.255163 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.765563 2 I 0.255237 3 I 0.255163 4 I 0.255163 APT charges: 1 1 N 0.592100 2 I -0.197384 3 I -0.197358 4 I -0.197358 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.592100 2 I -0.197384 3 I -0.197358 4 I -0.197358 Electronic spatial extent (au): = 476.8133 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3342 Y= -0.8671 Z= 0.0000 Tot= 1.5912 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.8015 YY= -63.7334 ZZ= -61.5066 XY= -3.4489 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7877 YY= 0.2804 ZZ= 2.5072 XY= -3.4489 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.8101 YYY= -0.3559 ZZZ= 0.0000 XYY= -9.4781 XXY= 5.7142 XXZ= 0.0000 XZZ= 2.7470 YZZ= -18.7190 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -346.3089 YYYY= -637.4721 ZZZZ= -803.4703 XXXY= 156.2735 XXXZ= 0.0000 YYYX= 145.8851 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -148.5522 XXZZ= -209.4899 YYZZ= -229.9541 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 48.1347 N-N= 5.724040390396D+01 E-N=-3.075050821252D+02 KE= 6.388163763115D+01 Symmetry A' KE= 5.784389999251D+01 Symmetry A" KE= 6.037737638646D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.462236 22.064394 2 O -0.885179 1.534477 3 O -0.703145 0.422198 4 O -0.703099 0.422205 5 O -0.637277 0.893311 6 O -0.425095 1.000773 7 O -0.425050 1.000828 8 O -0.374734 0.968742 9 O -0.303544 0.507579 10 O -0.303507 0.507668 11 O -0.282561 0.532431 12 O -0.282524 0.532543 13 O -0.269405 0.555624 14 O -0.256720 0.998045 15 V -0.175343 1.199463 16 V -0.096068 1.362698 17 V -0.096024 1.362804 18 V 0.337455 1.040250 19 V 0.337493 1.040787 20 V 0.340747 0.884190 21 V 0.358816 1.056047 22 V 0.363843 0.850017 23 V 0.363881 0.850193 24 V 0.402711 0.866163 25 V 0.402753 0.866161 26 V 0.444660 0.886184 27 V 0.503863 1.966047 28 V 0.589399 2.117608 29 V 0.589621 2.117595 30 V 0.983006 3.144125 31 V 8.591685 2.421342 32 V 10.217260 2.673282 33 V 10.219118 2.673501 Total kinetic energy from orbitals= 6.388163763116D+01 Exact polarizability: 39.810 -39.323 74.798 0.000 0.000 100.260 Approx polarizability: 69.534 -62.555 125.219 0.000 0.000 165.623 ******************************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 FREQ Storage needed: 3453 in NPA, 4480 in NBO ( 917503904 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99997 -14.37071 2 N 1 S Val( 2S) 1.87167 -0.81854 3 N 1 S Ryd( 3S) 0.00117 1.00419 4 N 1 px Val( 2p) 1.43569 -0.31723 5 N 1 px Ryd( 3p) 0.00103 0.53737 6 N 1 py Val( 2p) 1.35184 -0.32391 7 N 1 py Ryd( 3p) 0.00141 0.61475 8 N 1 pz Val( 2p) 1.29066 -0.32875 9 N 1 pz Ryd( 3p) 0.00168 0.67085 10 I 2 S Val( 5S) 1.93537 -0.66057 11 I 2 S Ryd( 6S) 0.00032 9.48184 12 I 2 px Val( 5p) 1.33238 -0.25913 13 I 2 px Ryd( 6p) 0.00236 0.39974 14 I 2 py Val( 5p) 1.43040 -0.27436 15 I 2 py Ryd( 6p) 0.00148 0.42536 16 I 2 pz Val( 5p) 1.97832 -0.29218 17 I 2 pz Ryd( 6p) 0.00092 0.41116 18 I 3 S Val( 5S) 1.93539 -0.66057 19 I 3 S Ryd( 6S) 0.00032 9.48234 20 I 3 px Val( 5p) 1.95665 -0.29081 21 I 3 px Ryd( 6p) 0.00079 0.39671 22 I 3 py Val( 5p) 1.62987 -0.27488 23 I 3 py Ryd( 6p) 0.00168 0.40753 24 I 3 pz Val( 5p) 1.15467 -0.25998 25 I 3 pz Ryd( 6p) 0.00229 0.43211 26 I 4 S Val( 5S) 1.93539 -0.66057 27 I 4 S Ryd( 6S) 0.00032 9.48234 28 I 4 px Val( 5p) 1.95665 -0.29081 29 I 4 px Ryd( 6p) 0.00079 0.39671 30 I 4 py Val( 5p) 1.62987 -0.27488 31 I 4 py Ryd( 6p) 0.00168 0.40753 32 I 4 pz Val( 5p) 1.15467 -0.25998 33 I 4 pz Ryd( 6p) 0.00229 0.43211 [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 -0.95511 1.99997 5.94986 0.00528 7.95511 I 2 0.31844 46.00000 6.67648 0.00509 52.68156 I 3 0.31834 46.00000 6.67658 0.00509 52.68166 I 4 0.31834 46.00000 6.67658 0.00509 52.68166 ======================================================================= * Total * 0.00000 139.99997 25.97949 0.02054 166.00000 Natural Population -------------------------------------------------------- Effective Core 138.00000 Core 1.99997 ( 99.9984% of 2) Valence 25.97949 ( 99.9211% of 26) Natural Minimal Basis 165.97946 ( 99.9876% of 166) Natural Rydberg Basis 0.02054 ( 0.0124% of 166) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.87)2p( 4.08) I 2 [core]5S( 1.94)5p( 4.74) I 3 [core]5S( 1.94)5p( 4.74) I 4 [core]5S( 1.94)5p( 4.74) 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) 1.90 165.77060 0.22940 1 3 0 10 0 0 0.09 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 138.00000 Core 1.99997 ( 99.998% of 2) Valence Lewis 25.77063 ( 99.118% of 26) ================== ============================ Total Lewis 165.77060 ( 99.862% of 166) ----------------------------------------------------- Valence non-Lewis 0.21860 ( 0.132% of 166) Rydberg non-Lewis 0.01080 ( 0.007% of 166) ================== ============================ Total non-Lewis 0.22940 ( 0.138% of 166) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99834) BD ( 1) N 1 - I 2 ( 64.62%) 0.8038* N 1 s( 6.76%)p13.79( 93.24%) 0.0000 -0.2599 -0.0086 0.8771 0.0032 -0.4037 0.0027 0.0000 0.0000 ( 35.38%) 0.5948* I 2 s( 4.58%)p20.83( 95.42%) -0.2132 -0.0188 -0.7201 0.0480 0.6572 -0.0371 0.0000 0.0000 2. (1.99834) BD ( 1) N 1 - I 3 ( 64.61%) 0.8038* N 1 s( 6.76%)p13.80( 93.24%) 0.0000 -0.2598 -0.0086 0.2098 0.0036 0.6232 0.0020 -0.7071 0.0004 ( 35.39%) 0.5949* I 3 s( 4.58%)p20.83( 95.42%) -0.2132 -0.0188 0.0511 0.0012 -0.5300 0.0350 0.8167 -0.0496 3. (1.99834) BD ( 1) N 1 - I 4 ( 64.61%) 0.8038* N 1 s( 6.76%)p13.80( 93.24%) 0.0000 -0.2598 -0.0086 0.2098 0.0036 0.6232 0.0020 0.7071 -0.0004 ( 35.39%) 0.5949* I 4 s( 4.58%)p20.83( 95.42%) -0.2132 -0.0188 0.0511 0.0012 -0.5300 0.0350 -0.8167 0.0496 4. (1.99997) 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 5. (1.99909) LP ( 1) N 1 s( 79.75%)p 0.25( 20.25%) 0.0000 0.8930 -0.0037 0.3774 0.0022 0.2452 0.0015 0.0000 0.0000 6. (1.99929) LP ( 1) I 2 s( 81.41%)p 0.23( 18.59%) 0.9023 -0.0017 -0.4039 0.0045 -0.1506 -0.0080 0.0000 0.0000 7. (1.97858) LP ( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0115 8. (1.94756) LP ( 3) I 2 s( 14.04%)p 6.12( 85.96%) 0.3747 0.0006 0.5619 0.0052 0.7374 0.0093 0.0000 0.0000 9. (1.99929) LP ( 1) I 3 s( 81.41%)p 0.23( 18.59%) 0.9023 -0.0017 -0.3272 -0.0030 -0.2686 0.0035 0.0810 -0.0079 10. (1.97865) LP ( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0007 0.0000 -0.4705 -0.0054 0.7263 0.0084 0.5009 0.0058 11. (1.94760) LP ( 3) I 3 s( 14.04%)p 6.12( 85.96%) 0.3747 0.0006 0.8178 0.0092 0.3434 0.0031 0.2696 0.0042 12. (1.99929) LP ( 1) I 4 s( 81.41%)p 0.23( 18.59%) 0.9023 -0.0017 -0.3272 -0.0030 -0.2686 0.0035 -0.0810 0.0079 13. (1.97865) LP ( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0007 0.0000 -0.4705 -0.0054 0.7263 0.0084 -0.5009 -0.0058 14. (1.94760) LP ( 3) I 4 s( 14.04%)p 6.12( 85.96%) 0.3747 0.0006 0.8178 0.0092 0.3434 0.0031 -0.2696 -0.0042 15. (0.00168) RY*( 1) N 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0021 -0.0003 -0.5449 0.0006 0.8385 0.0000 0.0000 16. (0.00168) RY*( 2) N 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 1.0000 17. (0.00107) RY*( 3) N 1 s( 86.90%)p 0.15( 13.10%) 0.0000 -0.0035 0.9322 0.0140 -0.3021 0.0091 -0.1986 0.0000 0.0000 18. (0.00062) RY*( 4) N 1 s( 13.07%)p 6.65( 86.93%) 0.0000 -0.0005 0.3616 -0.0014 0.7822 -0.0009 0.5074 0.0000 0.0000 19. (0.00078) RY*( 1) I 2 s( 1.83%)p53.74( 98.17%) -0.0050 0.1351 -0.0390 -0.9827 0.0377 0.1143 0.0000 0.0000 20. (0.00066) RY*( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9999 21. (0.00047) RY*( 3) I 2 s( 19.91%)p 4.02( 80.09%) -0.0042 0.4462 -0.0320 0.1654 0.0139 0.8788 0.0000 0.0000 22. (0.00001) RY*( 4) I 2 s( 78.23%)p 0.28( 21.77%) 23. (0.00078) RY*( 1) I 3 s( 1.84%)p53.37( 98.16%) -0.0050 0.1355 0.0042 -0.4672 -0.0289 -0.6781 0.0458 0.5483 24. (0.00066) RY*( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0015 0.0054 -0.4680 -0.0084 0.7279 -0.0058 0.5010 25. (0.00047) RY*( 3) I 3 s( 19.93%)p 4.02( 80.07%) -0.0041 0.4464 -0.0082 0.6962 -0.0226 0.0630 0.0251 0.5576 26. (0.00001) RY*( 4) I 3 s( 78.20%)p 0.28( 21.80%) 27. (0.00078) RY*( 1) I 4 s( 1.84%)p53.37( 98.16%) -0.0050 0.1355 0.0042 -0.4672 -0.0289 -0.6781 -0.0458 -0.5483 28. (0.00066) RY*( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0015 0.0054 -0.4680 -0.0084 0.7279 0.0058 -0.5010 29. (0.00047) RY*( 3) I 4 s( 19.93%)p 4.02( 80.07%) -0.0041 0.4464 -0.0082 0.6962 -0.0226 0.0630 -0.0251 -0.5576 30. (0.00001) RY*( 4) I 4 s( 78.20%)p 0.28( 21.80%) 31. (0.07292) BD*( 1) N 1 - I 2 ( 35.38%) 0.5948* N 1 s( 6.76%)p13.79( 93.24%) 0.0000 0.2599 0.0086 -0.8771 -0.0032 0.4037 -0.0027 0.0000 0.0000 ( 64.62%) -0.8038* I 2 s( 4.58%)p20.83( 95.42%) 0.2132 0.0188 0.7201 -0.0480 -0.6572 0.0371 0.0000 0.0000 32. (0.07284) BD*( 1) N 1 - I 3 ( 35.39%) 0.5949* N 1 s( 6.76%)p13.80( 93.24%) 0.0000 0.2598 0.0086 -0.2098 -0.0036 -0.6232 -0.0020 0.7071 -0.0004 ( 64.61%) -0.8038* I 3 s( 4.58%)p20.83( 95.42%) 0.2132 0.0188 -0.0511 -0.0012 0.5300 -0.0350 -0.8167 0.0496 33. (0.07284) BD*( 1) N 1 - I 4 ( 35.39%) 0.5949* N 1 s( 6.76%)p13.80( 93.24%) 0.0000 0.2598 0.0086 -0.2098 -0.0036 -0.6232 -0.0020 -0.7071 0.0004 ( 64.61%) -0.8038* I 4 s( 4.58%)p20.83( 95.42%) 0.2132 0.0188 -0.0511 -0.0012 0.5300 -0.0350 0.8167 -0.0496 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 90.0 141.0 90.0 155.5 14.5 90.0 317.3 3.7 2. BD ( 1) N 1 - I 3 34.6 270.0 43.1 251.2 14.5 147.0 96.0 3.7 3. BD ( 1) N 1 - I 4 145.4 270.0 136.9 251.2 14.5 33.0 96.0 3.7 7. LP ( 2) I 2 -- -- 0.0 0.0 -- -- -- -- 8. LP ( 3) I 2 -- -- 90.0 52.8 -- -- -- -- 10. LP ( 2) I 3 -- -- 59.9 122.9 -- -- -- -- 11. LP ( 3) I 3 -- -- 73.0 22.7 -- -- -- -- 13. LP ( 2) I 4 -- -- 120.1 122.9 -- -- -- -- 14. LP ( 3) I 4 -- -- 107.0 22.7 -- -- -- -- 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 / 32. BD*( 1) N 1 - I 3 1.47 0.20 0.015 7. LP ( 2) I 2 / 33. BD*( 1) N 1 - I 4 1.47 0.20 0.015 8. LP ( 3) I 2 / 32. BD*( 1) N 1 - I 3 2.78 0.25 0.023 8. LP ( 3) I 2 / 33. BD*( 1) N 1 - I 4 2.78 0.25 0.023 10. LP ( 2) I 3 / 31. BD*( 1) N 1 - I 2 1.47 0.20 0.015 10. LP ( 2) I 3 / 33. BD*( 1) N 1 - I 4 1.47 0.20 0.015 11. LP ( 3) I 3 / 31. BD*( 1) N 1 - I 2 2.78 0.25 0.023 11. LP ( 3) I 3 / 33. BD*( 1) N 1 - I 4 2.77 0.25 0.023 13. LP ( 2) I 4 / 31. BD*( 1) N 1 - I 2 1.47 0.20 0.015 13. LP ( 2) I 4 / 32. BD*( 1) N 1 - I 3 1.47 0.20 0.015 14. LP ( 3) I 4 / 31. BD*( 1) N 1 - I 2 2.78 0.25 0.023 14. LP ( 3) I 4 / 32. BD*( 1) N 1 - I 3 2.77 0.25 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 1.99834 -0.51054 2. BD ( 1) N 1 - I 3 1.99834 -0.51051 3. BD ( 1) N 1 - I 4 1.99834 -0.51051 4. CR ( 1) N 1 1.99997 -14.37065 5. LP ( 1) N 1 1.99909 -0.67607 6. LP ( 1) I 2 1.99929 -0.60458 7. LP ( 2) I 2 1.97858 -0.29227 32(v),33(v) 8. LP ( 3) I 2 1.94756 -0.33924 32(v),33(v) 9. LP ( 1) I 3 1.99929 -0.60457 10. LP ( 2) I 3 1.97865 -0.29225 33(v),31(v) 11. LP ( 3) I 3 1.94760 -0.33926 31(v),33(v) 12. LP ( 1) I 4 1.99929 -0.60457 13. LP ( 2) I 4 1.97865 -0.29225 32(v),31(v) 14. LP ( 3) I 4 1.94760 -0.33926 31(v),32(v) 15. RY*( 1) N 1 0.00168 0.67120 16. RY*( 2) N 1 0.00168 0.67083 17. RY*( 3) N 1 0.00107 0.91379 18. RY*( 4) N 1 0.00062 0.57018 19. RY*( 1) I 2 0.00078 0.70864 20. RY*( 2) I 2 0.00066 0.41125 21. RY*( 3) I 2 0.00047 2.52942 22. RY*( 4) I 2 0.00001 7.05255 23. RY*( 1) I 3 0.00078 0.71042 24. RY*( 2) I 3 0.00066 0.41124 25. RY*( 3) I 3 0.00047 2.53145 26. RY*( 4) I 3 0.00001 7.04936 27. RY*( 1) I 4 0.00078 0.71042 28. RY*( 2) I 4 0.00066 0.41124 29. RY*( 3) I 4 0.00047 2.53145 30. RY*( 4) I 4 0.00001 7.04936 31. BD*( 1) N 1 - I 2 0.07292 -0.09383 32. BD*( 1) N 1 - I 3 0.07284 -0.09384 33. BD*( 1) N 1 - I 4 0.07284 -0.09384 ------------------------------- Total Lewis 165.77060 ( 99.8618%) Valence non-Lewis 0.21860 ( 0.1317%) Rydberg non-Lewis 0.01080 ( 0.0065%) ------------------------------- Total unit 1 166.00000 (100.0000%) Charge unit 1 0.00000 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 595 LenC2= 154 LenP2D= 595. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 --- -19.8898 -19.6985 -17.8980 -0.0005 -0.0004 -0.0001 Low frequencies --- 101.7538 102.1821 154.5874 Diagonal vibrational polarizability: 3.9894533 7.0946637 9.3153185 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 A' A" A' Frequencies -- 101.7534 102.1765 154.5866 Red. masses -- 110.8405 111.9304 98.9616 Frc consts -- 0.6762 0.6885 1.3934 IR Inten -- 0.6204 0.6941 1.3560 Atom AN X Y Z X Y Z X Y Z 1 7 0.20 -0.32 0.00 0.00 0.00 -0.36 -0.42 -0.27 0.00 2 53 0.28 -0.44 0.00 0.00 0.00 0.55 -0.26 0.43 0.00 3 53 -0.15 0.24 0.46 -0.26 0.39 -0.26 0.15 -0.20 0.44 4 53 -0.15 0.24 -0.46 0.26 -0.39 -0.26 0.15 -0.20 -0.44 4 5 6 A' A' A" Frequencies -- 328.7643 497.4885 502.2842 Red. masses -- 14.9401 14.8014 14.7823 Frc consts -- 0.9514 2.1583 2.1973 IR Inten -- 1.0402 70.6830 70.5578 Atom AN X Y Z X Y Z X Y Z 1 7 0.83 0.54 0.00 -0.54 0.84 0.00 0.00 0.00 1.00 2 53 -0.05 0.01 0.00 0.06 -0.04 0.00 0.00 0.00 -0.01 3 53 -0.02 -0.04 0.03 0.00 -0.03 0.02 0.01 0.03 -0.05 4 53 -0.02 -0.04 -0.03 0.00 -0.03 -0.02 -0.01 -0.03 -0.05 ------------------- - 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 -- 2952.995042955.923875864.93752 X -0.54479 0.00000 0.83857 Y 0.83857 0.00000 0.54479 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02933 0.02930 0.01477 Rotational constants (GHZ): 0.61116 0.61055 0.30772 Zero-point vibrational energy 10090.8 (Joules/Mol) 2.41176 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 146.40 147.01 222.42 473.02 715.77 (Kelvin) 722.67 Zero-point correction= 0.003843 (Hartree/Particle) Thermal correction to Energy= 0.009607 Thermal correction to Enthalpy= 0.010551 Thermal correction to Gibbs Free Energy= -0.031330 Sum of electronic and zero-point Energies= -88.802298 Sum of electronic and thermal Energies= -88.796535 Sum of electronic and thermal Enthalpies= -88.795591 Sum of electronic and thermal Free Energies= -88.837472 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.028 15.873 88.146 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.811 Rotational 0.889 2.981 32.304 Vibrational 4.251 9.911 12.031 Vibration 1 0.604 1.948 3.420 Vibration 2 0.604 1.947 3.412 Vibration 3 0.620 1.898 2.615 Vibration 4 0.712 1.618 1.266 Vibration 5 0.853 1.256 0.664 Vibration 6 0.858 1.245 0.652 Q Log10(Q) Ln(Q) Total Bot 0.257419D+15 14.410641 33.181727 Total V=0 0.150825D+17 16.178474 37.252313 Vib (Bot) 0.326078D+00 -0.486678 -1.120618 Vib (Bot) 1 0.201622D+01 0.304539 0.701227 Vib (Bot) 2 0.200771D+01 0.302700 0.696993 Vib (Bot) 3 0.130992D+01 0.117246 0.269969 Vib (Bot) 4 0.568760D+00 -0.245071 -0.564296 Vib (Bot) 5 0.331101D+00 -0.480039 -1.105331 Vib (Bot) 6 0.326547D+00 -0.486054 -1.119180 Vib (V=0) 0.191054D+02 1.281155 2.949969 Vib (V=0) 1 0.257730D+01 0.411164 0.946741 Vib (V=0) 2 0.256903D+01 0.409769 0.943528 Vib (V=0) 3 0.190211D+01 0.279235 0.642962 Vib (V=0) 4 0.125729D+01 0.099435 0.228959 Vib (V=0) 5 0.109969D+01 0.041270 0.095028 Vib (V=0) 6 0.109719D+01 0.040281 0.092750 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308222D+09 8.488863 19.546329 Rotational 0.256127D+07 6.408456 14.756015 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000115319 0.000034064 0.000000000 2 53 -0.003594823 0.005785474 0.000000000 3 53 0.001855071 -0.002909769 0.005941281 4 53 0.001855071 -0.002909769 -0.005941281 ------------------------------------------------------------------- Cartesian Forces: Max 0.005941281 RMS 0.003425671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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: X1 Y1 Z1 X2 Y2 X1 0.07439 Y1 -0.03184 0.10264 Z1 0.00000 0.00000 0.12591 X2 -0.05180 0.03842 0.00000 0.05452 Y2 0.02627 -0.03670 0.00000 -0.04898 0.05582 Z2 0.00000 0.00000 -0.01334 0.00000 0.00000 X3 -0.01129 -0.00329 0.00599 -0.00136 0.01135 Y3 0.00278 -0.03297 0.03307 0.00528 -0.00956 Z3 -0.00284 0.02747 -0.05629 -0.00376 0.00787 X4 -0.01129 -0.00329 -0.00599 -0.00136 0.01135 Y4 0.00278 -0.03297 -0.03307 0.00528 -0.00956 Z4 0.00284 -0.02747 -0.05629 0.00376 -0.00787 Z2 X3 Y3 Z3 X4 Z2 0.01824 X3 -0.00884 0.00953 Y3 0.00925 -0.00842 0.03818 Z3 -0.00245 0.00473 -0.03883 0.07959 X4 0.00884 0.00312 0.00036 0.00188 0.00953 Y4 -0.00925 0.00036 0.00435 0.00349 -0.00842 Z4 -0.00245 -0.00188 -0.00349 -0.02085 -0.00473 Y4 Z4 Y4 0.03818 Z4 0.03883 0.07959 ITU= 0 Eigenvalues --- 0.04371 0.04445 0.05991 0.14111 0.20004 Eigenvalues --- 0.20202 Angle between quadratic step and forces= 21.89 degrees. ClnCor: largest displacement from symmetrization is 4.57D-11 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.39D-15 for atom 2. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.02434 -0.00012 0.00000 -0.03090 -0.03090 0.99344 Y1 0.66670 0.00003 0.00000 -0.01819 -0.01819 0.64852 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -2.18397 -0.00359 0.00000 -0.02150 -0.02150 -2.20547 Y2 3.26284 0.00579 0.00000 0.05564 0.05564 3.31849 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 1.02434 0.00186 0.00000 0.02620 0.02620 1.05054 Y3 -1.67545 -0.00291 0.00000 -0.01873 -0.01873 -1.69418 Z3 3.39830 0.00594 0.00000 0.04977 0.04977 3.44807 X4 1.02434 0.00186 0.00000 0.02620 0.02620 1.05054 Y4 -1.67545 -0.00291 0.00000 -0.01873 -0.01873 -1.69418 Z4 -3.39830 -0.00594 0.00000 -0.04977 -0.04977 -3.44807 Item Value Threshold Converged? Maximum Force 0.005941 0.000450 NO RMS Force 0.003426 0.000300 NO Maximum Displacement 0.055645 0.001800 NO RMS Displacement 0.031454 0.001200 NO Predicted change in Energy=-5.998860D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-103-4-3\Freq\RB3LYP\LANL2DZ\I3N1\RCS-ROLE-4\09-May-2019\0 \\# freq b3lyp/lanl2dz pop=(nbo,full) geom=connectivity\\NI3 FREQ\\0,1 \N,0.542057,0.352804,0.\I,-1.155706,1.726622,0.\I,0.542057,-0.886609,1 .798303\I,0.542057,-0.886609,-1.798303\\Version=ES64L-G09RevD.01\State =1-A'\HF=-88.8061418\RMSD=6.974e-09\RMSF=3.426e-03\ZeroPoint=0.0038434 \Thermal=0.0096069\Dipole=-0.5248981,-0.3411439,0.\DipoleDeriv=0.18392 68,-0.5046414,0.,-0.5044261,0.6324294,0.,0.,0.,0.9599443,-0.4145929,0. 5143744,0.,0.3977018,-0.2600035,0.,0.,0.,0.0824434,0.115333,-0.0048665 ,0.0382074,0.0533622,-0.186213,0.4402742,-0.0463949,0.3854305,-0.52119 39,0.115333,-0.0048665,-0.0382074,0.0533622,-0.186213,-0.4402742,0.046 3949,-0.3854305,-0.5211939\Polar=39.8104592,-39.3230856,74.798431,0.,0 .,100.2600705\PG=CS [SG(I1N1),X(I2)]\NImag=0\\0.07438792,-0.03183803,0 .10264085,0.,0.,0.12591447,-0.05180166,0.03841731,0.,0.05452049,0.0262 7161,-0.03670478,0.,-0.04897811,0.05582105,0.,0.,-0.01333514,0.,0.,0.0 1823654,-0.01129313,-0.00328964,0.00598807,-0.00135941,0.01135325,-0.0 0884364,0.00952990,0.00278321,-0.03296804,0.03306724,0.00528040,-0.009 55813,0.00924866,-0.00841965,0.03817988,-0.00284331,0.02746730,-0.0562 8967,-0.00376291,0.00786971,-0.00245070,0.00473090,-0.03882645,0.07959 124,-0.01129313,-0.00328964,-0.00598807,-0.00135941,0.01135325,0.00884 364,0.00312265,0.00035604,0.00187533,0.00952990,0.00278321,-0.03296804 ,-0.03306724,0.00528040,-0.00955813,-0.00924866,0.00035604,0.00434629, 0.00348944,-0.00841965,0.03817988,0.00284331,-0.02746730,-0.05628967,0 .00376291,-0.00786971,-0.00245070,-0.00187533,-0.00348944,-0.02085088, -0.00473090,0.03882645,0.07959124\\0.00011532,-0.00003406,0.,0.0035948 2,-0.00578547,0.,-0.00185507,0.00290977,-0.00594128,-0.00185507,0.0029 0977,0.00594128\\\@ KINETICS FACT --------- = ------- MECHANISM FICTION Job cpu time: 0 days 0 hours 0 minutes 27.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 9 13:51:02 2019.