Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/rds/general/user/rcs-role-4/home/run/10056616/Gau-111011.inp" -scrdir="/rds/general/user/rcs-role-4/home/run/10056616/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 111012. 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.154118.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; ------ NI3fre ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.64811 I 0. 2.07679 -0.02853 I 1.79856 -1.0384 -0.02853 I -1.79856 -1.0384 -0.02853 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 0.000000 0.000000 0.648110 2 53 0 0.000000 2.076793 -0.028533 3 53 0 1.798555 -1.038396 -0.028533 4 53 0 -1.798555 -1.038396 -0.028533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.184242 0.000000 3 I 2.184242 3.597110 0.000000 4 I 2.184242 3.597110 3.597110 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 0.648110 2 53 0 0.000000 2.076793 -0.028533 3 53 0 1.798555 -1.038396 -0.028533 4 53 0 -1.798555 -1.038396 -0.028533 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6109670 0.6109670 0.3077844 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 57.2391758733 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= 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 (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) (A1) (E) (E) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1041667. 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) = -88.8060436000 A.U. after 15 cycles NFock= 15 Conv=0.27D-09 -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 0.81492777D-01 6 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=1019062. 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= 2.96D-15 1.11D-08 XBig12= 2.30D+02 9.08D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 2.96D-15 1.11D-08 XBig12= 2.71D+01 2.03D+00. 9 vectors produced by pass 2 Test12= 2.96D-15 1.11D-08 XBig12= 1.22D+00 4.65D-01. 9 vectors produced by pass 3 Test12= 2.96D-15 1.11D-08 XBig12= 1.46D-02 3.25D-02. 9 vectors produced by pass 4 Test12= 2.96D-15 1.11D-08 XBig12= 7.29D-05 3.14D-03. 9 vectors produced by pass 5 Test12= 2.96D-15 1.11D-08 XBig12= 1.27D-07 1.04D-04. 4 vectors produced by pass 6 Test12= 2.96D-15 1.11D-08 XBig12= 9.03D-11 2.97D-06. 3 vectors produced by pass 7 Test12= 2.96D-15 1.11D-08 XBig12= 9.04D-14 1.38D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 61 with 9 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 (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.46235 -0.88521 -0.70311 -0.70311 -0.63733 Alpha occ. eigenvalues -- -0.42506 -0.42506 -0.37478 -0.30356 -0.30356 Alpha occ. eigenvalues -- -0.28252 -0.28252 -0.26940 -0.25684 Alpha virt. eigenvalues -- -0.17535 -0.09614 -0.09614 0.33746 0.33746 Alpha virt. eigenvalues -- 0.34075 0.35884 0.36392 0.36392 0.40272 Alpha virt. eigenvalues -- 0.40272 0.44472 0.50393 0.58935 0.58935 Alpha virt. eigenvalues -- 0.98296 8.59142 10.21892 10.21892 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.46235 -0.88521 -0.70311 -0.70311 -0.63733 1 1 N 1S 0.99828 -0.20006 0.00000 0.00000 0.11934 2 2S 0.00940 0.40723 0.00000 0.00000 -0.25774 3 3S -0.00475 0.45272 0.00000 0.00000 -0.34142 4 4PX 0.00000 0.00000 0.15437 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.15437 0.00000 6 4PZ -0.00182 -0.10794 0.00000 0.00000 0.01852 7 5PX 0.00000 0.00000 0.04580 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.04580 0.00000 9 5PZ 0.00137 -0.06004 0.00000 0.00000 0.01521 10 2 I 1S 0.00005 0.09130 0.00000 0.31517 0.21164 11 2S 0.00052 0.12183 0.00000 0.50200 0.35885 12 3PX 0.00000 0.00000 0.01594 0.00000 0.00000 13 3PY -0.00027 -0.06261 0.00000 -0.03828 0.04706 14 3PZ 0.00008 0.01309 0.00000 0.01041 -0.02204 15 4PX 0.00000 0.00000 0.00034 0.00000 0.00000 16 4PY -0.00046 0.00110 0.00000 -0.01504 0.01114 17 4PZ 0.00000 0.00364 0.00000 -0.00454 -0.00996 18 3 I 1S 0.00005 0.09130 0.27294 -0.15758 0.21164 19 2S 0.00052 0.12183 0.43475 -0.25100 0.35885 20 3PX -0.00023 -0.05422 -0.02472 0.02348 0.04076 21 3PY 0.00013 0.03130 0.02348 0.00238 -0.02353 22 3PZ 0.00008 0.01309 0.00902 -0.00521 -0.02204 23 4PX -0.00039 0.00095 -0.01119 0.00666 0.00964 24 4PY 0.00023 -0.00055 0.00666 -0.00351 -0.00557 25 4PZ 0.00000 0.00364 -0.00394 0.00227 -0.00996 26 4 I 1S 0.00005 0.09130 -0.27294 -0.15758 0.21164 27 2S 0.00052 0.12183 -0.43475 -0.25100 0.35885 28 3PX 0.00023 0.05422 -0.02472 -0.02348 -0.04076 29 3PY 0.00013 0.03130 -0.02348 0.00238 -0.02353 30 3PZ 0.00008 0.01309 -0.00902 -0.00521 -0.02204 31 4PX 0.00039 -0.00095 -0.01119 -0.00666 -0.00964 32 4PY 0.00023 -0.00055 -0.00666 -0.00351 -0.00557 33 4PZ 0.00000 0.00364 0.00394 0.00227 -0.00996 6 7 8 9 10 (E)--O (E)--O (A1)--O (E)--O (E)--O Eigenvalues -- -0.42506 -0.42506 -0.37478 -0.30356 -0.30356 1 1 N 1S 0.00000 0.00000 -0.04804 0.00000 0.00000 2 2S 0.00000 0.00000 0.12679 0.00000 0.00000 3 3S 0.00000 0.00000 0.11633 0.00000 0.00000 4 4PX 0.00000 0.48312 0.00000 0.00000 -0.11152 5 4PY 0.48312 0.00000 0.00000 -0.11152 0.00000 6 4PZ 0.00000 0.00000 0.45804 0.00000 0.00000 7 5PX 0.00000 0.24994 0.00000 0.00000 -0.03764 8 5PY 0.24994 0.00000 0.00000 -0.03764 0.00000 9 5PZ 0.00000 0.00000 0.25893 0.00000 0.00000 10 2 I 1S -0.09268 0.00000 0.01880 -0.00668 0.00000 11 2S -0.21147 0.00000 0.05093 -0.00941 0.00000 12 3PX 0.00000 0.11596 0.00000 0.00000 0.38562 13 3PY -0.28260 0.00000 0.13340 0.03972 0.00000 14 3PZ 0.11590 0.00000 0.16459 -0.25007 0.00000 15 4PX 0.00000 0.06555 0.00000 0.00000 0.34280 16 4PY -0.14178 0.00000 0.09290 0.01306 0.00000 17 4PZ 0.04327 0.00000 0.12768 -0.20760 0.00000 18 3 I 1S 0.04634 -0.08027 0.01880 0.00334 -0.00579 19 2S 0.10573 -0.18314 0.05093 0.00471 -0.00815 20 3PX 0.17258 -0.18296 0.11553 0.14978 0.12619 21 3PY 0.01632 0.17258 -0.06670 0.29914 0.14978 22 3PZ -0.05795 0.10038 0.16459 0.12503 -0.21657 23 4PX 0.08978 -0.08995 0.08046 0.14278 0.09549 24 4PY 0.01372 0.08978 -0.04645 0.26037 0.14278 25 4PZ -0.02163 0.03747 0.12768 0.10380 -0.17979 26 4 I 1S 0.04634 0.08027 0.01880 0.00334 0.00579 27 2S 0.10573 0.18314 0.05093 0.00471 0.00815 28 3PX -0.17258 -0.18296 -0.11553 -0.14978 0.12619 29 3PY 0.01632 -0.17258 -0.06670 0.29914 -0.14978 30 3PZ -0.05795 -0.10038 0.16459 0.12503 0.21657 31 4PX -0.08978 -0.08995 -0.08046 -0.14278 0.09549 32 4PY 0.01372 -0.08978 -0.04645 0.26037 -0.14278 33 4PZ -0.02163 -0.03747 0.12768 0.10380 0.17979 11 12 13 14 15 (E)--O (E)--O (A2)--O (A1)--O (A1)--V Eigenvalues -- -0.28252 -0.28252 -0.26940 -0.25684 -0.17535 1 1 N 1S 0.00000 0.00000 0.00000 -0.06774 -0.07552 2 2S 0.00000 0.00000 0.00000 0.16041 0.14399 3 3S 0.00000 0.00000 0.00000 0.27285 0.50621 4 4PX 0.00000 -0.06116 0.00000 0.00000 0.00000 5 4PY -0.06116 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.35718 -0.44865 7 5PX 0.00000 -0.01735 0.00000 0.00000 0.00000 8 5PY -0.01735 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.22075 -0.29814 10 2 I 1S -0.00759 0.00000 0.00000 -0.00893 -0.02933 11 2S -0.01803 0.00000 0.00000 -0.00374 -0.07512 12 3PX 0.00000 0.21320 0.35404 0.00000 0.00000 13 3PY 0.23104 0.00000 0.00000 0.09087 0.27339 14 3PZ 0.36888 0.00000 0.00000 -0.28529 -0.00300 15 4PX 0.00000 0.19539 0.31262 0.00000 0.00000 16 4PY 0.20071 0.00000 0.00000 0.06057 0.32875 17 4PZ 0.32643 0.00000 0.00000 -0.26343 -0.01126 18 3 I 1S 0.00380 -0.00658 0.00000 -0.00893 -0.02933 19 2S 0.00902 -0.01562 0.00000 -0.00374 -0.07512 20 3PX -0.00773 0.22658 -0.17702 0.07869 0.23676 21 3PY 0.21766 -0.00773 -0.30660 -0.04543 -0.13669 22 3PZ -0.18444 0.31946 0.00000 -0.28529 -0.00300 23 4PX -0.00230 0.19938 -0.15631 0.05246 0.28471 24 4PY 0.19672 -0.00230 -0.27074 -0.03029 -0.16438 25 4PZ -0.16321 0.28270 0.00000 -0.26343 -0.01126 26 4 I 1S 0.00380 0.00658 0.00000 -0.00893 -0.02933 27 2S 0.00902 0.01562 0.00000 -0.00374 -0.07512 28 3PX 0.00773 0.22658 -0.17702 -0.07869 -0.23676 29 3PY 0.21766 0.00773 0.30660 -0.04543 -0.13669 30 3PZ -0.18444 -0.31946 0.00000 -0.28529 -0.00300 31 4PX 0.00230 0.19938 -0.15631 -0.05246 -0.28471 32 4PY 0.19672 0.00230 0.27074 -0.03029 -0.16438 33 4PZ -0.16321 -0.28270 0.00000 -0.26343 -0.01126 16 17 18 19 20 (E)--V (E)--V (E)--V (E)--V (A1)--V Eigenvalues -- -0.09614 -0.09614 0.33746 0.33746 0.34075 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.00719 2 2S 0.00000 0.00000 0.00000 0.00000 -0.00862 3 3S 0.00000 0.00000 0.00000 0.00000 0.20736 4 4PX 0.56824 0.00000 -0.35986 0.00000 0.00000 5 4PY 0.00000 0.56824 0.00000 -0.35986 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.18772 7 5PX 0.57453 0.00000 0.74530 0.00000 0.00000 8 5PY 0.00000 0.57453 0.00000 0.74530 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00820 10 2 I 1S 0.00000 -0.09912 0.00000 -0.08452 -0.01182 11 2S 0.00000 -0.31185 0.00000 -0.33648 -0.02576 12 3PX -0.04399 0.00000 0.06970 0.00000 0.00000 13 3PY 0.00000 0.32290 0.00000 -0.95112 0.07716 14 3PZ 0.00000 -0.12899 0.00000 0.30464 0.73911 15 4PX -0.07797 0.00000 -0.03287 0.00000 0.00000 16 4PY 0.00000 0.59392 0.00000 1.43703 -0.02157 17 4PZ 0.00000 -0.23685 0.00000 -0.45085 -0.71844 18 3 I 1S -0.08584 0.04956 -0.07320 0.04226 -0.01182 19 2S -0.27007 0.15592 -0.29140 0.16824 -0.02576 20 3PX 0.23117 -0.15887 -0.69591 0.44203 0.06682 21 3PY -0.15887 0.04773 0.44203 -0.18551 -0.03858 22 3PZ -0.11171 0.06450 0.26382 -0.15232 0.73911 23 4PX 0.42595 -0.29093 1.06955 -0.63649 -0.01868 24 4PY -0.29093 0.09000 -0.63649 0.33460 0.01079 25 4PZ -0.20512 0.11843 -0.39045 0.22543 -0.71844 26 4 I 1S 0.08584 0.04956 0.07320 0.04226 -0.01182 27 2S 0.27007 0.15592 0.29140 0.16824 -0.02576 28 3PX 0.23117 0.15887 -0.69591 -0.44203 -0.06682 29 3PY 0.15887 0.04773 -0.44203 -0.18551 -0.03858 30 3PZ 0.11171 0.06450 -0.26382 -0.15232 0.73911 31 4PX 0.42595 0.29093 1.06955 0.63649 0.01868 32 4PY 0.29093 0.09000 0.63649 0.33460 0.01079 33 4PZ 0.20512 0.11843 0.39045 0.22543 -0.71844 21 22 23 24 25 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.35884 0.36392 0.36392 0.40272 0.40272 1 1 N 1S 0.00287 0.00000 0.00000 0.00000 0.00000 2 2S -0.22059 0.00000 0.00000 0.00000 0.00000 3 3S 0.88441 0.00000 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00534 0.00000 0.00000 -0.02282 5 4PY 0.00000 0.00000 0.00534 -0.02282 0.00000 6 4PZ 0.35090 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 -0.12737 0.00000 0.00000 -0.01051 8 5PY 0.00000 0.00000 -0.12737 -0.01051 0.00000 9 5PZ -0.50779 0.00000 0.00000 0.00000 0.00000 10 2 I 1S -0.00549 0.00000 -0.03587 -0.01191 0.00000 11 2S -0.04507 0.00000 -0.05118 -0.02383 0.00000 12 3PX 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0.00937 0.01140 0.00029 24 4PY 0.00229 0.00937 -0.00315 0.00380 -0.00094 25 4PZ -0.00406 0.00388 0.00129 -0.01261 0.00000 26 4 I 1S 0.00002 -0.00390 -0.00130 -0.00013 0.00000 27 2S -0.00100 -0.01758 -0.00586 -0.00275 -0.00002 28 3PX 0.00739 0.02403 0.01620 0.01395 0.00001 29 3PY 0.00246 0.01620 -0.00055 0.00465 -0.00003 30 3PZ -0.00045 0.00766 0.00255 -0.00407 0.00000 31 4PX 0.00688 0.00917 0.00937 0.01140 0.00029 32 4PY 0.00229 0.00937 -0.00315 0.00380 -0.00094 33 4PZ -0.00406 0.00388 0.00129 -0.01261 0.00000 11 12 13 14 15 11 2S 0.88673 12 3PX 0.00000 0.66639 13 3PY 0.00000 0.00000 0.33694 14 3PZ 0.00000 0.00000 0.00000 0.64257 15 4PX 0.00000 0.42335 0.00000 0.00000 0.51544 16 4PY 0.00000 0.00000 0.15345 0.00000 0.00000 17 4PZ 0.00000 0.00000 0.00000 0.39668 0.00000 18 3 I 1S -0.00002 -0.00002 0.00000 0.00000 -0.00062 19 2S -0.00021 -0.00058 0.00011 0.00000 -0.00284 20 3PX 0.00034 -0.00005 -0.00018 0.00000 -0.00064 21 3PY -0.00081 -0.00032 -0.00065 0.00000 -0.00423 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 4PX 0.00152 -0.00042 -0.00056 0.00000 -0.00064 24 4PY -0.00417 -0.00375 -0.00739 0.00000 -0.01119 25 4PZ 0.00000 0.00000 0.00000 0.00030 0.00000 26 4 I 1S -0.00002 -0.00002 0.00000 0.00000 -0.00062 27 2S -0.00021 -0.00058 0.00011 0.00000 -0.00284 28 3PX 0.00034 -0.00005 -0.00018 0.00000 -0.00064 29 3PY -0.00081 -0.00032 -0.00065 0.00000 -0.00423 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PX 0.00152 -0.00042 -0.00056 0.00000 -0.00064 32 4PY -0.00417 -0.00375 -0.00739 0.00000 -0.01119 33 4PZ 0.00000 0.00000 0.00000 0.00030 0.00000 16 17 18 19 20 16 4PY 0.14642 17 4PZ 0.00000 0.47471 18 3 I 1S -0.00003 0.00000 0.32317 19 2S 0.00020 0.00000 0.43093 0.88673 20 3PX -0.00104 0.00000 0.00000 0.00000 0.41931 21 3PY -0.00622 0.00000 0.00000 0.00000 0.00000 22 3PZ 0.00000 0.00030 0.00000 0.00000 0.00000 23 4PX -0.00025 0.00000 0.00000 0.00000 0.22092 24 4PY -0.01618 0.00000 0.00000 0.00000 0.00000 25 4PZ 0.00000 0.00176 0.00000 0.00000 0.00000 26 4 I 1S -0.00003 0.00000 0.00000 -0.00002 -0.00002 27 2S 0.00020 0.00000 -0.00002 -0.00021 -0.00047 28 3PX -0.00104 0.00000 -0.00002 -0.00047 -0.00119 29 3PY -0.00622 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00030 0.00000 0.00000 0.00000 31 4PX -0.00025 0.00000 -0.00065 -0.00265 -0.01233 32 4PY -0.01618 0.00000 0.00000 0.00000 0.00000 33 4PZ 0.00000 0.00176 0.00000 0.00000 0.00000 21 22 23 24 25 21 3PY 0.58403 22 3PZ 0.00000 0.64257 23 4PX 0.00000 0.00000 0.23867 24 4PY 0.35587 0.00000 0.00000 0.42318 25 4PZ 0.00000 0.39668 0.00000 0.00000 0.47471 26 4 I 1S 0.00000 0.00000 -0.00065 0.00000 0.00000 27 2S 0.00000 0.00000 -0.00265 0.00000 0.00000 28 3PX 0.00000 0.00000 -0.01233 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00021 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00030 31 4PX 0.00000 0.00000 -0.02966 0.00000 0.00000 32 4PY 0.00021 0.00000 0.00000 0.00140 0.00000 33 4PZ 0.00000 0.00030 0.00000 0.00000 0.00176 26 27 28 29 30 26 4 I 1S 0.32317 27 2S 0.43093 0.88673 28 3PX 0.00000 0.00000 0.41931 29 3PY 0.00000 0.00000 0.00000 0.58403 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.64257 31 4PX 0.00000 0.00000 0.22092 0.00000 0.00000 32 4PY 0.00000 0.00000 0.00000 0.35587 0.00000 33 4PZ 0.00000 0.00000 0.00000 0.00000 0.39668 31 32 33 31 4PX 0.23867 32 4PY 0.00000 0.42318 33 4PZ 0.00000 0.00000 0.47471 Gross orbital populations: 1 1 1 N 1S 1.99896 2 2S 0.94531 3 3S 1.04579 4 4PX 0.78747 5 4PY 0.78747 6 4PZ 0.95475 7 5PX 0.37403 8 5PY 0.37403 9 5PZ 0.49734 10 2 I 1S 0.73975 11 2S 1.24307 12 3PX 1.08294 13 3PY 0.59709 14 3PZ 1.04486 15 4PX 0.89560 16 4PY 0.29366 17 4PZ 0.84799 18 3 I 1S 0.73975 19 2S 1.24307 20 3PX 0.71855 21 3PY 0.96148 22 3PZ 1.04486 23 4PX 0.44414 24 4PY 0.74511 25 4PZ 0.84799 26 4 I 1S 0.73975 27 2S 1.24307 28 3PX 0.71855 29 3PY 0.96148 30 3PZ 1.04486 31 4PX 0.44414 32 4PY 0.74511 33 4PZ 0.84799 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.578878 0.062087 0.062087 0.062087 2 I 0.062087 6.801175 -0.059154 -0.059154 3 I 0.062087 -0.059154 6.801175 -0.059154 4 I 0.062087 -0.059154 -0.059154 6.801175 Mulliken charges: 1 1 N -0.765138 2 I 0.255046 3 I 0.255046 4 I 0.255046 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.765138 2 I 0.255046 3 I 0.255046 4 I 0.255046 APT charges: 1 1 N 0.591694 2 I -0.197271 3 I -0.197241 4 I -0.197241 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.591694 2 I -0.197271 3 I -0.197241 4 I -0.197241 Electronic spatial extent (au): = 476.7973 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.5929 Tot= 1.5929 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5068 YY= -61.5068 ZZ= -69.0425 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5119 YY= 2.5119 ZZ= -5.0238 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 17.1785 ZZZ= -8.7299 XYY= 0.0000 XXY= -17.1785 XXZ= -7.9204 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.9204 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -803.6252 YYYY= -803.6252 ZZZZ= -133.5558 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -10.2451 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -267.8751 XXZZ= -171.6180 YYZZ= -171.6180 XXYZ= 10.2451 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.723917587330D+01 E-N=-3.075015710114D+02 KE= 6.388129644842D+01 Symmetry A' KE= 5.784361201364D+01 Symmetry A" KE= 6.037684434779D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.462353 22.064400 2 (A1)--O -0.885206 1.534588 3 (E)--O -0.703110 0.422173 4 (E)--O -0.703110 0.422173 5 (A1)--O -0.637328 0.893310 6 (E)--O -0.425065 1.000853 7 (E)--O -0.425065 1.000853 8 (A1)--O -0.374779 0.968982 9 (E)--O -0.303559 0.507605 10 (E)--O -0.303559 0.507605 11 (E)--O -0.282518 0.532562 12 (E)--O -0.282518 0.532562 13 (A2)--O -0.269403 0.555650 14 (A1)--O -0.256838 0.997333 15 (A1)--V -0.175345 1.199737 16 (E)--V -0.096141 1.362770 17 (E)--V -0.096141 1.362770 18 (E)--V 0.337455 1.040148 19 (E)--V 0.337455 1.040148 20 (A1)--V 0.340750 0.884853 21 (A1)--V 0.358838 1.056137 22 (E)--V 0.363921 0.850151 23 (E)--V 0.363921 0.850151 24 (E)--V 0.402724 0.866203 25 (E)--V 0.402724 0.866203 26 (A2)--V 0.444724 0.886163 27 (A1)--V 0.503933 1.965458 28 (E)--V 0.589354 2.117404 29 (E)--V 0.589354 2.117404 30 (A1)--V 0.982958 3.144183 31 (A1)--V 8.591415 2.421339 32 (E)--V 10.218917 2.673496 33 (E)--V 10.218917 2.673496 Total kinetic energy from orbitals= 6.388129644842D+01 Exact polarizability: 100.279 0.000 100.280 0.000 -0.001 14.294 Approx polarizability: 165.655 0.000 165.655 0.000 0.000 29.002 ******************************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: NI3fre 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 -14.37077 2 N 1 S Val( 2S) 1.87186 -0.81870 3 N 1 S Ryd( 3S) 0.00117 1.00410 4 N 1 px Val( 2p) 1.29063 -0.32878 5 N 1 px Ryd( 3p) 0.00168 0.67069 6 N 1 py Val( 2p) 1.29063 -0.32878 7 N 1 py Ryd( 3p) 0.00168 0.67069 8 N 1 pz Val( 2p) 1.49623 -0.31240 9 N 1 pz Ryd( 3p) 0.00075 0.48091 10 I 2 S Val( 5S) 1.93543 -0.66060 11 I 2 S Ryd( 6S) 0.00032 9.48265 12 I 2 px Val( 5p) 1.97841 -0.29218 13 I 2 px Ryd( 6p) 0.00092 0.41120 14 I 2 py Val( 5p) 0.87970 -0.24928 15 I 2 py Ryd( 6p) 0.00275 0.43917 16 I 2 pz Val( 5p) 1.88318 -0.28428 17 I 2 pz Ryd( 6p) 0.00109 0.38611 18 I 3 S Val( 5S) 1.93543 -0.66060 19 I 3 S Ryd( 6S) 0.00032 9.48265 20 I 3 px Val( 5p) 1.15437 -0.26000 21 I 3 px Ryd( 6p) 0.00229 0.43218 22 I 3 py Val( 5p) 1.70373 -0.28146 23 I 3 py Ryd( 6p) 0.00138 0.41819 24 I 3 pz Val( 5p) 1.88318 -0.28428 25 I 3 pz Ryd( 6p) 0.00109 0.38611 26 I 4 S Val( 5S) 1.93543 -0.66060 27 I 4 S Ryd( 6S) 0.00032 9.48265 28 I 4 px Val( 5p) 1.15437 -0.26000 29 I 4 px Ryd( 6p) 0.00229 0.43218 30 I 4 py Val( 5p) 1.70373 -0.28146 31 I 4 py Ryd( 6p) 0.00138 0.41819 32 I 4 pz Val( 5p) 1.88318 -0.28428 33 I 4 pz Ryd( 6p) 0.00109 0.38611 [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 -0.95460 1.99997 5.94935 0.00528 7.95460 I 2 0.31820 46.00000 6.67672 0.00508 52.68180 I 3 0.31820 46.00000 6.67672 0.00508 52.68180 I 4 0.31820 46.00000 6.67672 0.00508 52.68180 ======================================================================= * Total * 0.00000 139.99997 25.97950 0.02053 166.00000 Natural Population -------------------------------------------------------- Effective Core 138.00000 Core 1.99997 ( 99.9984% of 2) Valence 25.97950 ( 99.9212% of 26) Natural Minimal Basis 165.97947 ( 99.9876% of 166) Natural Rydberg Basis 0.02053 ( 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) 1.90 165.77095 0.22905 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 25.77098 ( 99.119% of 26) ================== ============================ Total Lewis 165.77095 ( 99.862% of 166) ----------------------------------------------------- Valence non-Lewis 0.21826 ( 0.131% of 166) Rydberg non-Lewis 0.01079 ( 0.006% of 166) ================== ============================ Total non-Lewis 0.22905 ( 0.138% of 166) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99835) BD ( 1) N 1 - I 2 ( 64.61%) 0.8038* N 1 s( 6.74%)p13.83( 93.26%) 0.0000 0.2595 0.0086 0.0000 0.0000 0.8165 -0.0005 -0.5156 -0.0041 ( 35.39%) 0.5949* I 2 s( 4.58%)p20.84( 95.42%) 0.2132 0.0188 0.0000 0.0000 -0.9432 0.0572 0.2466 -0.0202 2. (1.99835) BD ( 1) N 1 - I 3 ( 64.61%) 0.8038* N 1 s( 6.74%)p13.83( 93.26%) 0.0000 0.2595 0.0086 0.7071 -0.0004 -0.4082 0.0002 -0.5156 -0.0041 ( 35.39%) 0.5949* I 3 s( 4.58%)p20.84( 95.42%) 0.2132 0.0188 -0.8169 0.0495 0.4716 -0.0286 0.2466 -0.0202 3. (1.99835) BD ( 1) N 1 - I 4 ( 64.61%) 0.8038* N 1 s( 6.74%)p13.83( 93.26%) 0.0000 -0.2595 -0.0086 0.7071 -0.0004 0.4082 -0.0002 0.5156 0.0041 ( 35.39%) 0.5949* I 4 s( 4.58%)p20.84( 95.42%) -0.2132 -0.0188 -0.8169 0.0495 -0.4716 0.0286 -0.2466 0.0202 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. (1.99910) LP ( 1) N 1 s( 79.79%)p 0.25( 20.21%) 0.0000 0.8932 -0.0037 0.0000 0.0000 0.0000 0.0000 0.4495 0.0027 6. (1.99929) LP ( 1) I 2 s( 81.43%)p 0.23( 18.57%) 0.9024 -0.0017 0.0000 0.0000 0.0934 -0.0092 -0.4206 -0.0006 7. (1.97867) LP ( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 0.0116 0.0000 0.0000 0.0000 0.0000 8. (1.94766) LP ( 3) I 2 s( 14.02%)p 6.13( 85.98%) 0.3745 0.0006 0.0000 0.0000 0.3129 0.0049 0.8728 0.0094 9. (1.99929) LP ( 1) I 3 s( 81.43%)p 0.23( 18.57%) 0.9024 -0.0017 0.0809 -0.0079 -0.0467 0.0046 -0.4206 -0.0006 10. (1.97867) LP ( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.0058 0.8660 0.0100 0.0000 0.0000 11. (1.94766) LP ( 3) I 3 s( 14.02%)p 6.13( 85.98%) 0.3745 0.0006 0.2710 0.0043 -0.1565 -0.0025 0.8728 0.0094 12. (1.99929) LP ( 1) I 4 s( 81.43%)p 0.23( 18.57%) 0.9024 -0.0017 -0.0809 0.0079 -0.0467 0.0046 -0.4206 -0.0006 13. (1.97867) LP ( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 -0.0058 0.8660 0.0100 0.0000 0.0000 14. (1.94766) LP ( 3) I 4 s( 14.02%)p 6.13( 85.98%) 0.3745 0.0006 -0.2710 -0.0043 -0.1565 -0.0025 0.8728 0.0094 15. (0.00168) RY*( 1) N 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0006 1.0000 0.0000 0.0000 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 0.0006 1.0000 0.0000 0.0000 17. (0.00107) RY*( 3) N 1 s( 86.77%)p 0.15( 13.23%) 0.0000 -0.0035 0.9315 0.0000 0.0000 0.0000 0.0000 0.0167 -0.3633 18. (0.00062) RY*( 4) N 1 s( 13.20%)p 6.57( 86.80%) 0.0000 -0.0005 0.3634 0.0000 0.0000 0.0000 0.0000 -0.0016 0.9316 19. (0.00077) RY*( 1) I 2 s( 1.82%)p54.03( 98.18%) -0.0050 0.1347 0.0000 0.0000 0.0529 0.6301 -0.0122 -0.7628 20. (0.00066) RY*( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0116 0.9999 0.0000 0.0000 0.0000 0.0000 21. (0.00047) RY*( 3) I 2 s( 19.95%)p 4.01( 80.05%) -0.0041 0.4467 0.0000 0.0000 0.0290 0.6477 -0.0193 0.6162 22. (0.00001) RY*( 4) I 2 s( 78.20%)p 0.28( 21.80%) 23. (0.00077) RY*( 1) I 3 s( 1.82%)p54.03( 98.18%) -0.0050 0.1347 0.0458 0.5456 -0.0264 -0.3150 -0.0122 -0.7628 24. (0.00066) RY*( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0058 0.5000 -0.0100 0.8660 0.0000 0.0000 25. (0.00047) RY*( 3) I 3 s( 19.95%)p 4.01( 80.05%) -0.0041 0.4467 0.0251 0.5609 -0.0145 -0.3239 -0.0193 0.6162 26. (0.00001) RY*( 4) I 3 s( 78.20%)p 0.28( 21.80%) 27. (0.00077) RY*( 1) I 4 s( 1.82%)p54.03( 98.18%) -0.0050 0.1347 -0.0458 -0.5456 -0.0264 -0.3150 -0.0122 -0.7628 28. (0.00066) RY*( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0058 -0.5000 -0.0100 0.8660 0.0000 0.0000 29. (0.00047) RY*( 3) I 4 s( 19.95%)p 4.01( 80.05%) -0.0041 0.4467 -0.0251 -0.5609 -0.0145 -0.3239 -0.0193 0.6162 30. (0.00001) RY*( 4) I 4 s( 78.20%)p 0.28( 21.80%) 31. (0.07275) BD*( 1) N 1 - I 2 ( 35.39%) 0.5949* N 1 s( 6.74%)p13.83( 93.26%) 0.0000 -0.2595 -0.0086 0.0000 0.0000 -0.8165 0.0005 0.5156 0.0041 ( 64.61%) -0.8038* I 2 s( 4.58%)p20.84( 95.42%) -0.2132 -0.0188 0.0000 0.0000 0.9432 -0.0572 -0.2466 0.0202 32. (0.07275) BD*( 1) N 1 - I 3 ( 35.39%) 0.5949* N 1 s( 6.74%)p13.83( 93.26%) 0.0000 -0.2595 -0.0086 -0.7071 0.0004 0.4082 -0.0002 0.5156 0.0041 ( 64.61%) -0.8038* I 3 s( 4.58%)p20.84( 95.42%) -0.2132 -0.0188 0.8169 -0.0495 -0.4716 0.0286 -0.2466 0.0202 33. (0.07275) BD*( 1) N 1 - I 4 ( 35.39%) 0.5949* N 1 s( 6.74%)p13.83( 93.26%) 0.0000 0.2595 0.0086 -0.7071 0.0004 -0.4082 0.0002 -0.5156 -0.0041 ( 64.61%) -0.8038* I 4 s( 4.58%)p20.84( 95.42%) 0.2132 0.0188 0.8169 -0.0495 0.4716 -0.0286 0.2466 -0.0202 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 2 108.0 90.0 122.5 90.0 14.4 75.7 270.0 3.7 2. BD ( 1) N 1 - I 3 108.0 330.0 122.5 330.0 14.4 75.7 150.0 3.7 3. BD ( 1) N 1 - I 4 108.0 210.0 122.5 210.0 14.4 75.7 30.0 3.7 7. LP ( 2) I 2 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 3) I 2 -- -- 19.8 90.0 -- -- -- -- 10. LP ( 2) I 3 -- -- 90.0 60.0 -- -- -- -- 11. LP ( 3) I 3 -- -- 19.8 330.0 -- -- -- -- 13. LP ( 2) I 4 -- -- 90.0 120.0 -- -- -- -- 14. LP ( 3) I 4 -- -- 19.8 210.0 -- -- -- -- 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 / 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 2.77 0.25 0.023 8. LP ( 3) I 2 / 33. BD*( 1) N 1 - I 4 2.77 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 2.77 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 2.77 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 1.99835 -0.51044 2. BD ( 1) N 1 - I 3 1.99835 -0.51044 3. BD ( 1) N 1 - I 4 1.99835 -0.51044 4. CR ( 1) N 1 1.99997 -14.37070 5. LP ( 1) N 1 1.99910 -0.67645 6. LP ( 1) I 2 1.99929 -0.60463 7. LP ( 2) I 2 1.97867 -0.29227 32(v),33(v) 8. LP ( 3) I 2 1.94766 -0.33923 32(v),33(v) 9. LP ( 1) I 3 1.99929 -0.60463 10. LP ( 2) I 3 1.97867 -0.29227 31(v),33(v) 11. LP ( 3) I 3 1.94766 -0.33923 31(v),33(v) 12. LP ( 1) I 4 1.99929 -0.60463 13. LP ( 2) I 4 1.97867 -0.29227 31(v),32(v) 14. LP ( 3) I 4 1.94766 -0.33923 31(v),32(v) 15. RY*( 1) N 1 0.00168 0.67067 16. RY*( 2) N 1 0.00168 0.67067 17. RY*( 3) N 1 0.00107 0.91297 18. RY*( 4) N 1 0.00062 0.57094 19. RY*( 1) I 2 0.00077 0.70730 20. RY*( 2) I 2 0.00066 0.41129 21. RY*( 3) I 2 0.00047 2.53471 22. RY*( 4) I 2 0.00001 7.04961 23. RY*( 1) I 3 0.00077 0.70730 24. RY*( 2) I 3 0.00066 0.41129 25. RY*( 3) I 3 0.00047 2.53471 26. RY*( 4) I 3 0.00001 7.04961 27. RY*( 1) I 4 0.00077 0.70730 28. RY*( 2) I 4 0.00066 0.41129 29. RY*( 3) I 4 0.00047 2.53471 30. RY*( 4) I 4 0.00001 7.04961 31. BD*( 1) N 1 - I 2 0.07275 -0.09393 32. BD*( 1) N 1 - I 3 0.07275 -0.09393 33. BD*( 1) N 1 - I 4 0.07275 -0.09393 ------------------------------- Total Lewis 165.77095 ( 99.8620%) Valence non-Lewis 0.21826 ( 0.1315%) Rydberg non-Lewis 0.01079 ( 0.0065%) ------------------------------- Total unit 1 166.00000 (100.0000%) Charge unit 1 0.00000 6 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 --- -22.6972 -22.6939 -19.8471 -0.0037 0.0042 0.0248 Low frequencies --- 101.6652 101.6655 153.2725 Diagonal vibrational polarizability: 9.3890530 9.3910098 1.8230180 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 -- 101.6652 101.6655 153.2725 Red. masses -- 111.2982 111.2982 97.0708 Frc consts -- 0.6778 0.6778 1.3436 IR Inten -- 0.6513 0.6519 1.3716 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.37 0.00 -0.37 0.00 0.00 0.00 0.00 -0.51 2 53 0.00 0.52 0.01 0.55 0.00 0.00 0.00 0.49 0.02 3 53 -0.46 -0.28 0.00 -0.25 0.46 -0.01 0.43 -0.25 0.02 4 53 0.46 -0.28 0.00 -0.25 -0.46 0.01 -0.43 -0.25 0.02 4 5 6 A1 E E Frequencies -- 328.9289 496.6344 496.6371 Red. masses -- 14.9841 14.7937 14.7937 Frc consts -- 0.9552 2.1498 2.1498 IR Inten -- 1.0125 70.4952 70.5290 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 0.04 -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 -0.02 -0.01 4 53 -0.03 -0.02 -0.04 -0.05 -0.02 -0.02 -0.02 -0.02 -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 -- 2953.909302953.909305863.65315 X -0.17842 0.98395 0.00000 Y 0.98395 0.17842 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) 0.02932 0.02932 0.01477 Rotational constants (GHZ): 0.61097 0.61097 0.30778 Zero-point vibrational energy 10041.5 (Joules/Mol) 2.39997 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 146.27 146.27 220.52 473.25 714.55 (Kelvin) 714.55 Zero-point correction= 0.003825 (Hartree/Particle) Thermal correction to Energy= 0.009596 Thermal correction to Enthalpy= 0.010540 Thermal correction to Gibbs Free Energy= -0.030323 Sum of electronic and zero-point Energies= -88.802219 Sum of electronic and thermal Energies= -88.796447 Sum of electronic and thermal Enthalpies= -88.795503 Sum of electronic and thermal Free Energies= -88.836367 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.022 15.889 86.005 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.811 Rotational 0.889 2.981 30.120 Vibrational 4.244 9.927 12.074 Vibration 1 0.604 1.948 3.422 Vibration 2 0.604 1.948 3.422 Vibration 3 0.619 1.899 2.631 Vibration 4 0.712 1.618 1.265 Vibration 5 0.852 1.257 0.667 Vibration 6 0.852 1.257 0.667 Q Log10(Q) Ln(Q) Total Bot 0.886688D+14 13.947771 32.115929 Total V=0 0.509283D+16 15.706959 36.166610 Vib (Bot) 0.337056D+00 -0.472299 -1.087508 Vib (Bot) 1 0.201801D+01 0.304923 0.702111 Vib (Bot) 2 0.201800D+01 0.304922 0.702108 Vib (Bot) 3 0.132167D+01 0.121123 0.278895 Vib (Bot) 4 0.568418D+00 -0.245332 -0.564898 Vib (Bot) 5 0.331921D+00 -0.478965 -1.102858 Vib (Bot) 6 0.331918D+00 -0.478969 -1.102866 Vib (V=0) 0.193593D+02 1.286890 2.963173 Vib (V=0) 1 0.257903D+01 0.411456 0.947412 Vib (V=0) 2 0.257902D+01 0.411455 0.947410 Vib (V=0) 3 0.191309D+01 0.281734 0.648717 Vib (V=0) 4 0.125703D+01 0.099347 0.228754 Vib (V=0) 5 0.110014D+01 0.041449 0.095440 Vib (V=0) 6 0.110014D+01 0.041449 0.095439 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308222D+09 8.488863 19.546329 Rotational 0.853506D+06 5.931206 13.657108 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000035760 2 53 0.000000000 0.006751186 0.000011920 3 53 0.005846699 -0.003375593 0.000011920 4 53 -0.005846699 -0.003375594 0.000011920 ------------------------------------------------------------------- Cartesian Forces: Max 0.006751186 RMS 0.003375614 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 0.12293 Y1 0.00000 0.12293 Z1 0.00000 0.00001 0.05359 X2 -0.01254 0.00000 0.00000 0.01749 Y2 0.00000 -0.06941 0.01492 0.00000 0.09899 Z2 0.00000 0.02704 -0.01786 0.00000 -0.02025 X3 -0.05519 0.02463 0.01293 -0.00247 0.00872 Y3 0.02462 -0.02676 -0.00746 0.01262 -0.01479 Z3 0.02341 -0.01352 -0.01786 -0.00238 0.00266 X4 -0.05519 -0.02463 -0.01293 -0.00247 -0.00872 Y4 -0.02462 -0.02676 -0.00746 -0.01262 -0.01479 Z4 -0.02341 -0.01352 -0.01786 0.00238 0.00266 Z2 X3 Y3 Z3 X4 Z2 0.01024 X3 0.00112 0.07862 Y3 -0.00339 -0.03529 0.03786 Z3 0.00381 -0.01754 0.01013 0.01024 X4 -0.00112 -0.02095 -0.00195 -0.00350 0.07862 Y4 -0.00339 0.00195 0.00369 0.00073 0.03529 Z4 0.00381 0.00350 0.00073 0.00381 0.01754 Y4 Z4 Y4 0.03786 Z4 0.01013 0.01024 ITU= 0 Eigenvalues --- 0.04379 0.04379 0.05875 0.14160 0.19915 Eigenvalues --- 0.19915 Angle between quadratic step and forces= 22.75 degrees. ClnCor: largest displacement from symmetrization is 2.45D-06 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.97D-16 for atom 4. 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 1.22475 -0.00004 0.00000 -0.03690 -0.03690 1.18785 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.92457 0.00675 0.00000 0.05808 0.05808 3.98265 Z2 -0.05392 0.00001 0.00000 0.01230 0.01230 -0.04162 X3 3.39878 0.00585 0.00000 0.05030 0.05030 3.44907 Y3 -1.96228 -0.00338 0.00000 -0.02904 -0.02904 -1.99132 Z3 -0.05392 0.00001 0.00000 0.01230 0.01230 -0.04162 X4 -3.39878 -0.00585 0.00000 -0.05030 -0.05030 -3.44907 Y4 -1.96228 -0.00338 0.00000 -0.02904 -0.02904 -1.99132 Z4 -0.05392 0.00001 0.00000 0.01230 0.01230 -0.04162 Item Value Threshold Converged? Maximum Force 0.006751 0.000450 NO RMS Force 0.003376 0.000300 NO Maximum Displacement 0.058076 0.001800 NO RMS Displacement 0.031535 0.001200 NO Predicted change in Energy=-5.889950D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-102-4-1\Freq\RB3LYP\LANL2DZ\I3N1\RCS-ROLE-4\09-May-2019\0 \\# freq b3lyp/lanl2dz pop=(nbo,full) geom=connectivity\\NI3fre\\0,1\N ,0.,0.0000003193,0.64811\I,-0.0000001282,2.076793,-0.028533\I,1.798555 284,-1.0383959101,-0.028533\I,-1.7985551558,-1.0383961321,-0.028533\\V ersion=ES64L-G09RevD.01\State=1-A1\HF=-88.8060436\RMSD=2.652e-10\RMSF= 3.376e-03\ZeroPoint=0.0038246\Thermal=0.0095961\Dipole=0.,0.,-0.626705 3\DipoleDeriv=0.9591563,0.,0.,0.,0.9594024,-0.0000421,0.,-0.0002016,-0 .1434754,0.0825496,0.,0.,0.,-0.7221626,0.1974307,0.,0.3146541,0.047799 5,-0.5209188,0.3484078,0.1709667,0.3484915,-0.1186241,-0.0987048,0.272 4625,-0.1572766,0.0478187,-0.5209187,-0.3484078,-0.1709667,-0.3484915, -0.1186242,-0.0987048,-0.2724624,-0.1572766,0.0478187\Polar=100.278610 1,0.,100.2796914,0.,-0.0009618,14.2936903\PG=C03V [C3(N1),3SGV(I1)]\NI mag=0\\0.12292603,0.,0.12292735,0.,0.00000832,0.05359043,-0.01253728,0 .,0.,0.01748836,0.,-0.06940976,0.01492497,0.,0.09899361,0.,0.02703661, -0.01785903,0.,-0.02025175,0.01023801,-0.05519301,0.02462545,0.0129270 7,-0.00247373,0.00872158,0.00111634,0.07861731,0.02462309,-0.02675710, -0.00746457,0.01261729,-0.01479373,-0.00339222,-0.03529281,0.03786467, 0.02341445,-0.01352038,-0.01786237,-0.00237958,0.00266289,0.00381051,- 0.01753853,0.01012587,0.01023801,-0.05519301,-0.02462545,-0.01292707,- 0.00247373,-0.00872158,-0.00111634,-0.02095373,-0.00194786,-0.00349592 ,0.07861730,-0.02462310,-0.02675710,-0.00746457,-0.01261728,-0.0147937 3,-0.00339222,0.00194785,0.00368627,0.00072933,0.03529281,0.03786468,- 0.02341445,-0.01352039,-0.01786237,0.00237958,0.00266289,0.00381051,0. 00349592,0.00072933,0.00381051,0.01753853,0.01012587,0.01023801\\0.,0. ,0.00003576,0.,-0.00675119,-0.00001192,-0.00584670,0.00337559,-0.00001 192,0.00584670,0.00337559,-0.00001192\\\@ If fifty million people say a stupid thing, it is still a stupid thing. -- Anatole France Job cpu time: 0 days 0 hours 0 minutes 38.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 9 13:33:19 2019.