Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7296. 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: EM64W-G09RevD.01 13-Apr-2013 15-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\yh1817\Desktop\2ndyearlab\ni3\NI3_freq_NEW_c3v.chk Default route: MaxDisk=10GB ----------------------------------------------------- # 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_c3v ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.64677 I 0. 2.07751 -0.02847 I -1.79918 -1.03876 -0.02847 I 1.79918 -1.03876 -0.02847 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 0.646773 2 53 0 0.000000 2.077515 -0.028474 3 53 0 -1.799181 -1.038757 -0.028474 4 53 0 1.799181 -1.038757 -0.028474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.184497 0.000000 3 I 2.184497 3.598361 0.000000 4 I 2.184497 3.598361 3.598361 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 0.646773 2 53 0 0.000000 2.077515 -0.028474 3 53 0 -1.799181 -1.038757 -0.028474 4 53 0 1.799181 -1.038757 -0.028474 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6105644 0.6105644 0.3075705 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 57.2275066081 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. 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=1041733. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -88.8060709474 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 0.81356783D-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. 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. 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 9.09D+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 2.04D+00. 9 vectors produced by pass 2 Test12= 2.96D-15 1.11D-08 XBig12= 1.23D+00 4.65D-01. 9 vectors produced by pass 3 Test12= 2.96D-15 1.11D-08 XBig12= 1.46D-02 3.24D-02. 9 vectors produced by pass 4 Test12= 2.96D-15 1.11D-08 XBig12= 7.25D-05 3.13D-03. 9 vectors produced by pass 5 Test12= 2.96D-15 1.11D-08 XBig12= 1.26D-07 1.03D-04. 4 vectors produced by pass 6 Test12= 2.96D-15 1.11D-08 XBig12= 9.04D-11 2.96D-06. 3 vectors produced by pass 7 Test12= 2.96D-15 1.11D-08 XBig12= 9.13D-14 1.38D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 61 with 9 vectors. Isotropic polarizability for W= 0.000000 71.68 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 -0.88504 -0.70308 -0.70308 -0.63732 Alpha occ. eigenvalues -- -0.42502 -0.42502 -0.37468 -0.30351 -0.30351 Alpha occ. eigenvalues -- -0.28255 -0.28255 -0.26943 -0.25677 Alpha virt. eigenvalues -- -0.17541 -0.09615 -0.09615 0.33748 0.33748 Alpha virt. eigenvalues -- 0.34075 0.35878 0.36392 0.36392 0.40273 Alpha virt. eigenvalues -- 0.40273 0.44477 0.50384 0.58951 0.58951 Alpha virt. eigenvalues -- 0.98276 8.59219 10.21731 10.21731 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.46235 -0.88504 -0.70308 -0.70308 -0.63732 1 1 N 1S 0.99828 -0.20008 0.00000 0.00000 0.11932 2 2S 0.00940 0.40732 0.00000 0.00000 -0.25770 3 3S -0.00475 0.45271 0.00000 0.00000 -0.34132 4 4PX 0.00000 0.00000 0.00000 -0.15429 0.00000 5 4PY 0.00000 0.00000 0.15429 0.00000 0.00000 6 4PZ -0.00182 -0.10779 0.00000 0.00000 0.01855 7 5PX 0.00000 0.00000 0.00000 -0.04578 0.00000 8 5PY 0.00000 0.00000 0.04578 0.00000 0.00000 9 5PZ 0.00137 -0.05992 0.00000 0.00000 0.01520 10 2 I 1S 0.00005 0.09130 0.31517 0.00000 0.21165 11 2S 0.00052 0.12187 0.50201 0.00000 0.35886 12 3PX 0.00000 0.00000 0.00000 -0.01591 0.00000 13 3PY -0.00027 -0.06260 -0.03824 0.00000 0.04709 14 3PZ 0.00008 0.01305 0.01036 0.00000 -0.02197 15 4PX 0.00000 0.00000 0.00000 -0.00033 0.00000 16 4PY -0.00046 0.00108 -0.01501 0.00000 0.01116 17 4PZ -0.00001 0.00364 -0.00454 0.00000 -0.00993 18 3 I 1S 0.00005 0.09130 -0.15758 0.27294 0.21165 19 2S 0.00052 0.12187 -0.25101 0.43475 0.35886 20 3PX 0.00023 0.05421 -0.02345 0.02470 -0.04078 21 3PY 0.00013 0.03130 0.00237 0.02345 -0.02354 22 3PZ 0.00008 0.01305 -0.00518 0.00897 -0.02197 23 4PX 0.00039 -0.00094 -0.00664 0.01117 -0.00967 24 4PY 0.00023 -0.00054 -0.00350 0.00664 -0.00558 25 4PZ -0.00001 0.00364 0.00227 -0.00393 -0.00993 26 4 I 1S 0.00005 0.09130 -0.15758 -0.27294 0.21165 27 2S 0.00052 0.12187 -0.25101 -0.43475 0.35886 28 3PX -0.00023 -0.05421 0.02345 0.02470 0.04078 29 3PY 0.00013 0.03130 0.00237 -0.02345 -0.02354 30 3PZ 0.00008 0.01305 -0.00518 -0.00897 -0.02197 31 4PX -0.00039 0.00094 0.00664 0.01117 0.00967 32 4PY 0.00023 -0.00054 -0.00350 -0.00664 -0.00558 33 4PZ -0.00001 0.00364 0.00227 0.00393 -0.00993 6 7 8 9 10 (E)--O (E)--O (A1)--O (E)--O (E)--O Eigenvalues -- -0.42502 -0.42502 -0.37468 -0.30351 -0.30351 1 1 N 1S 0.00000 0.00000 -0.04797 0.00000 0.00000 2 2S 0.00000 0.00000 0.12661 0.00000 0.00000 3 3S 0.00000 0.00000 0.11618 0.00000 0.00000 4 4PX 0.48312 0.00000 0.00000 0.00000 -0.11142 5 4PY 0.00000 0.48312 0.00000 -0.11142 0.00000 6 4PZ 0.00000 0.00000 0.45813 0.00000 0.00000 7 5PX 0.24997 0.00000 0.00000 0.00000 -0.03757 8 5PY 0.00000 0.24997 0.00000 -0.03757 0.00000 9 5PZ 0.00000 0.00000 0.25893 0.00000 0.00000 10 2 I 1S 0.00000 -0.09264 0.01873 -0.00667 0.00000 11 2S 0.00000 -0.21139 0.05075 -0.00940 0.00000 12 3PX 0.11592 0.00000 0.00000 0.00000 0.38569 13 3PY 0.00000 -0.28272 0.13317 0.04000 0.00000 14 3PZ 0.00000 0.11565 0.16479 -0.24995 0.00000 15 4PX 0.06554 0.00000 0.00000 0.00000 0.34288 16 4PY 0.00000 -0.14183 0.09276 0.01333 0.00000 17 4PZ 0.00000 0.04317 0.12783 -0.20754 0.00000 18 3 I 1S 0.08023 0.04632 0.01873 0.00334 0.00578 19 2S 0.18307 0.10570 0.05075 0.00470 0.00814 20 3PX -0.18306 -0.17261 -0.11533 -0.14969 0.12642 21 3PY -0.17261 0.01626 -0.06659 0.29927 -0.14969 22 3PZ -0.10016 -0.05783 0.16479 0.12497 0.21646 23 4PX -0.08999 -0.08979 -0.08034 -0.14270 0.09571 24 4PY -0.08979 0.01369 -0.04638 0.26049 -0.14270 25 4PZ -0.03738 -0.02158 0.12783 0.10377 0.17973 26 4 I 1S -0.08023 0.04632 0.01873 0.00334 -0.00578 27 2S -0.18307 0.10570 0.05075 0.00470 -0.00814 28 3PX -0.18306 0.17261 0.11533 0.14969 0.12642 29 3PY 0.17261 0.01626 -0.06659 0.29927 0.14969 30 3PZ 0.10016 -0.05783 0.16479 0.12497 -0.21646 31 4PX -0.08999 0.08979 0.08034 0.14270 0.09571 32 4PY 0.08979 0.01369 -0.04638 0.26049 0.14270 33 4PZ 0.03738 -0.02158 0.12783 0.10377 -0.17973 11 12 13 14 15 (E)--O (E)--O (A2)--O (A1)--O (A1)--V Eigenvalues -- -0.28255 -0.28255 -0.26943 -0.25677 -0.17541 1 1 N 1S 0.00000 0.00000 0.00000 -0.06776 -0.07550 2 2S 0.00000 0.00000 0.00000 0.16043 0.14400 3 3S 0.00000 0.00000 0.00000 0.27309 0.50581 4 4PX 0.06102 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 -0.06102 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.35717 -0.44857 7 5PX 0.01729 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 -0.01729 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.22075 -0.29797 10 2 I 1S 0.00000 -0.00757 0.00000 -0.00894 -0.02931 11 2S 0.00000 -0.01796 0.00000 -0.00380 -0.07503 12 3PX -0.21309 0.00000 0.35401 0.00000 0.00000 13 3PY 0.00000 0.23069 0.00000 0.09124 0.27345 14 3PZ 0.00000 0.36912 0.00000 -0.28519 -0.00259 15 4PX -0.19526 0.00000 0.31257 0.00000 0.00000 16 4PY 0.00000 0.20039 0.00000 0.06098 0.32865 17 4PZ 0.00000 0.32660 0.00000 -0.26338 -0.01078 18 3 I 1S -0.00655 0.00378 0.00000 -0.00894 -0.02931 19 2S -0.01556 0.00898 0.00000 -0.00380 -0.07503 20 3PX -0.22629 0.00762 -0.17700 -0.07902 -0.23681 21 3PY -0.00762 0.21749 0.30658 -0.04562 -0.13672 22 3PZ 0.31967 -0.18456 0.00000 -0.28519 -0.00259 23 4PX -0.19911 0.00222 -0.15628 -0.05281 -0.28462 24 4PY -0.00222 0.19654 0.27069 -0.03049 -0.16432 25 4PZ 0.28284 -0.16330 0.00000 -0.26338 -0.01078 26 4 I 1S 0.00655 0.00378 0.00000 -0.00894 -0.02931 27 2S 0.01556 0.00898 0.00000 -0.00380 -0.07503 28 3PX -0.22629 -0.00762 -0.17700 0.07902 0.23681 29 3PY 0.00762 0.21749 -0.30658 -0.04562 -0.13672 30 3PZ -0.31967 -0.18456 0.00000 -0.28519 -0.00259 31 4PX -0.19911 -0.00222 -0.15628 0.05281 0.28462 32 4PY 0.00222 0.19654 -0.27069 -0.03049 -0.16432 33 4PZ -0.28284 -0.16330 0.00000 -0.26338 -0.01078 16 17 18 19 20 (E)--V (E)--V (E)--V (E)--V (A1)--V Eigenvalues -- -0.09615 -0.09615 0.33748 0.33748 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 -0.00805 3 3S 0.00000 0.00000 0.00000 0.00000 0.20464 4 4PX 0.56827 0.00000 0.00000 -0.36004 0.00000 5 4PY 0.00000 0.56827 -0.36004 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.18702 7 5PX 0.57455 0.00000 0.00000 0.74621 0.00000 8 5PY 0.00000 0.57455 0.74621 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00701 10 2 I 1S 0.00000 -0.09910 -0.08440 0.00000 -0.01178 11 2S 0.00000 -0.31173 -0.33625 0.00000 -0.02559 12 3PX -0.04407 0.00000 0.00000 0.07308 0.00000 13 3PY 0.00000 0.32295 -0.95076 0.00000 0.07886 14 3PZ 0.00000 -0.12872 0.30421 0.00000 0.73904 15 4PX -0.07807 0.00000 0.00000 -0.03647 0.00000 16 4PY 0.00000 0.59401 1.43639 0.00000 -0.02365 17 4PZ 0.00000 -0.23634 -0.45030 0.00000 -0.71834 18 3 I 1S 0.08582 0.04955 0.04220 0.07309 -0.01178 19 2S 0.26997 0.15587 0.16812 0.29120 -0.02559 20 3PX 0.23120 0.15893 -0.44333 -0.69480 -0.06829 21 3PY 0.15893 0.04769 -0.18288 -0.44333 -0.03943 22 3PZ 0.11147 0.06436 -0.15211 -0.26346 0.73904 23 4PX 0.42599 0.29102 0.63777 1.06818 0.02048 24 4PY 0.29102 0.08995 0.33175 0.63777 0.01183 25 4PZ 0.20468 0.11817 0.22515 0.38997 -0.71834 26 4 I 1S -0.08582 0.04955 0.04220 -0.07309 -0.01178 27 2S -0.26997 0.15587 0.16812 -0.29120 -0.02559 28 3PX 0.23120 -0.15893 0.44333 -0.69480 0.06829 29 3PY -0.15893 0.04769 -0.18288 0.44333 -0.03943 30 3PZ -0.11147 0.06436 -0.15211 0.26346 0.73904 31 4PX 0.42599 -0.29102 -0.63777 1.06818 -0.02048 32 4PY -0.29102 0.08995 0.33175 -0.63777 0.01183 33 4PZ -0.20468 0.11817 0.22515 -0.38997 -0.71834 21 22 23 24 25 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.35878 0.36392 0.36392 0.40273 0.40273 1 1 N 1S 0.00283 0.00000 0.00000 0.00000 0.00000 2 2S -0.22047 0.00000 0.00000 0.00000 0.00000 3 3S 0.88494 0.00000 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00388 0.00000 0.00000 0.02284 5 4PY 0.00000 0.00000 0.00388 -0.02284 0.00000 6 4PZ 0.35043 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 -0.12442 0.00000 0.00000 0.01045 8 5PY 0.00000 0.00000 -0.12442 -0.01045 0.00000 9 5PZ -0.50653 0.00000 0.00000 0.00000 0.00000 10 2 I 1S -0.00553 0.00000 -0.03610 -0.01191 0.00000 11 2S -0.04504 0.00000 -0.05221 -0.02383 0.00000 12 3PX 0.00000 -1.08156 0.00000 0.00000 -0.05729 13 3PY -0.69277 0.00000 -0.13047 -0.33641 0.00000 14 3PZ 0.01782 0.00000 -0.02646 -1.06267 0.00000 15 4PX 0.00000 1.08383 0.00000 0.00000 0.00705 16 4PY 0.81146 0.00000 0.23978 0.40011 0.00000 17 4PZ -0.03184 0.00000 0.05747 1.14872 0.00000 18 3 I 1S -0.00553 0.03127 0.01805 0.00596 -0.01032 19 2S -0.04504 0.04521 0.02610 0.01192 -0.02064 20 3PX 0.59995 -0.36824 0.41183 -0.17048 0.23799 21 3PY 0.34638 0.41183 -0.84379 -0.04114 0.17048 22 3PZ 0.01782 0.02292 0.01323 0.53134 -0.92030 23 4PX -0.70275 0.45080 -0.36548 0.17630 -0.29832 24 4PY -0.40573 -0.36548 0.87282 0.09474 -0.17630 25 4PZ -0.03184 -0.04977 -0.02874 -0.57436 0.99482 26 4 I 1S -0.00553 -0.03127 0.01805 0.00596 0.01032 27 2S -0.04504 -0.04521 0.02610 0.01192 0.02064 28 3PX -0.59995 -0.36824 -0.41183 0.17048 0.23799 29 3PY 0.34638 -0.41183 -0.84379 -0.04114 -0.17048 30 3PZ 0.01782 -0.02292 0.01323 0.53134 0.92030 31 4PX 0.70275 0.45080 0.36548 -0.17630 -0.29832 32 4PY -0.40573 0.36548 0.87282 0.09474 0.17630 33 4PZ -0.03184 0.04977 -0.02874 -0.57436 -0.99482 26 27 28 29 30 (A2)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 0.44477 0.50384 0.58951 0.58951 0.98276 1 1 N 1S 0.00000 0.02451 0.00000 0.00000 0.11107 2 2S 0.00000 -0.15643 0.00000 0.00000 -1.83518 3 3S 0.00000 0.26968 0.00000 0.00000 2.29343 4 4PX 0.00000 0.00000 -0.90999 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 -0.90999 0.00000 6 4PZ 0.00000 -0.85624 0.00000 0.00000 0.10213 7 5PX 0.00000 0.00000 1.71174 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 1.71174 0.00000 9 5PZ 0.00000 1.25923 0.00000 0.00000 -0.33634 10 2 I 1S 0.00000 0.00875 0.00000 -0.07368 -0.08620 11 2S 0.00000 0.11141 0.00000 -0.49828 -0.22463 12 3PX -0.82149 0.00000 -0.06376 0.00000 0.00000 13 3PY 0.00000 -0.34411 0.00000 0.56836 0.24071 14 3PZ 0.00000 0.17464 0.00000 -0.13200 -0.05153 15 4PX 1.01962 0.00000 -0.24195 0.00000 0.00000 16 4PY 0.00000 0.19907 0.00000 -0.09427 0.17270 17 4PZ 0.00000 -0.37118 0.00000 -0.15124 -0.04025 18 3 I 1S 0.00000 0.00875 0.06381 0.03684 -0.08620 19 2S 0.00000 0.11141 0.43152 0.24914 -0.22463 20 3PX 0.41075 0.29801 0.41033 0.27371 -0.20846 21 3PY -0.71143 0.17206 0.27371 0.09427 -0.12036 22 3PZ 0.00000 0.17464 0.11432 0.06600 -0.05153 23 4PX -0.50981 -0.17240 -0.13119 0.06395 -0.14957 24 4PY 0.88301 -0.09953 0.06395 -0.20503 -0.08635 25 4PZ 0.00000 -0.37118 0.13098 0.07562 -0.04025 26 4 I 1S 0.00000 0.00875 -0.06381 0.03684 -0.08620 27 2S 0.00000 0.11141 -0.43152 0.24914 -0.22463 28 3PX 0.41075 -0.29801 0.41033 -0.27371 0.20846 29 3PY 0.71143 0.17206 -0.27371 0.09427 -0.12036 30 3PZ 0.00000 0.17464 -0.11432 0.06600 -0.05153 31 4PX -0.50981 0.17240 -0.13119 -0.06395 0.14957 32 4PY -0.88301 -0.09953 -0.06395 -0.20503 -0.08635 33 4PZ 0.00000 -0.37118 -0.13098 0.07562 -0.04025 31 32 33 (A1)--V (E)--V (E)--V Eigenvalues -- 8.59219 10.21731 10.21731 1 1 N 1S 0.00495 0.00000 0.00000 2 2S 0.19887 0.00000 0.00000 3 3S -0.57042 0.00000 0.00000 4 4PX 0.00000 0.00000 -0.02653 5 4PY 0.00000 0.02653 0.00000 6 4PZ 0.02069 0.00000 0.00000 7 5PX 0.00000 0.00000 0.41740 8 5PY 0.00000 -0.41740 0.00000 9 5PZ 0.03859 0.00000 0.00000 10 2 I 1S -0.94512 -1.41222 0.00000 11 2S 0.94824 1.62301 0.00000 12 3PX 0.00000 0.00000 -0.09502 13 3PY -0.04173 0.12766 0.00000 14 3PZ -0.01645 0.00165 0.00000 15 4PX 0.00000 0.00000 0.13941 16 4PY -0.03053 -0.49275 0.00000 17 4PZ 0.06110 0.08914 0.00000 18 3 I 1S -0.94512 0.70611 -1.22302 19 2S 0.94824 -0.81150 1.40557 20 3PX 0.03613 0.01413 -0.11950 21 3PY 0.02086 0.10318 -0.01413 22 3PZ -0.01645 -0.00083 0.00143 23 4PX 0.02644 -0.15300 0.40442 24 4PY 0.01526 -0.22774 0.15300 25 4PZ 0.06110 -0.04457 0.07720 26 4 I 1S -0.94512 0.70611 1.22302 27 2S 0.94824 -0.81150 -1.40557 28 3PX -0.03613 -0.01413 -0.11950 29 3PY 0.02086 0.10318 0.01413 30 3PZ -0.01645 -0.00083 -0.00143 31 4PX -0.02644 0.15300 0.40442 32 4PY 0.01526 -0.22774 -0.15300 33 4PZ 0.06110 -0.04457 -0.07720 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.11545 2 2S -0.23962 0.54836 3 3S -0.32025 0.66167 0.81908 4 4PX 0.00000 0.00000 0.00000 0.54669 5 4PY 0.00000 0.00000 0.00000 0.00000 0.54669 6 4PZ -0.04843 0.13321 0.19129 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.26614 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.26614 9 5PZ -0.02443 0.07977 0.11609 0.00000 0.00000 10 2 I 1S 0.01349 -0.03284 -0.06235 0.00000 0.01015 11 2S 0.03356 -0.07403 -0.12491 0.00000 -0.04506 12 3PX 0.00000 0.00000 0.00000 0.00496 0.00000 13 3PY 0.01061 -0.01227 -0.00804 0.00000 -0.32204 14 3PZ 0.01252 -0.02782 -0.09066 0.00000 0.12560 15 4PX 0.00000 0.00000 0.00000 -0.03681 0.00000 16 4PY -0.01584 0.03818 0.04823 0.00000 -0.16910 17 4PZ 0.01959 -0.04405 -0.10407 0.00000 0.04670 18 3 I 1S 0.01349 -0.03284 -0.06235 -0.00879 -0.00508 19 2S 0.03356 -0.07403 -0.12491 0.03902 0.02253 20 3PX -0.00919 0.01063 0.00696 -0.24029 -0.14159 21 3PY -0.00531 0.00614 0.00402 -0.14159 -0.07679 22 3PZ 0.01252 -0.02782 -0.09066 -0.10877 -0.06280 23 4PX 0.01372 -0.03306 -0.04176 -0.13603 -0.05728 24 4PY 0.00792 -0.01909 -0.02411 -0.05728 -0.06988 25 4PZ 0.01959 -0.04405 -0.10407 -0.04044 -0.02335 26 4 I 1S 0.01349 -0.03284 -0.06235 0.00879 -0.00508 27 2S 0.03356 -0.07403 -0.12491 -0.03902 0.02253 28 3PX 0.00919 -0.01063 -0.00696 -0.24029 0.14159 29 3PY -0.00531 0.00614 0.00402 0.14159 -0.07679 30 3PZ 0.01252 -0.02782 -0.09066 0.10877 -0.06280 31 4PX -0.01372 0.03306 0.04176 -0.13603 0.05728 32 4PY 0.00792 -0.01909 -0.02411 0.05728 -0.06988 33 4PZ 0.01959 -0.04405 -0.10407 0.04044 -0.02335 6 7 8 9 10 6 4PZ 0.69885 7 5PX 0.00000 0.13259 8 5PY 0.00000 0.00000 0.13259 9 5PZ 0.40842 0.00000 0.00000 0.23920 10 2 I 1S -0.00106 0.00000 -0.01670 0.00124 0.32316 11 2S 0.03083 0.00000 -0.05839 0.02091 0.53213 12 3PX 0.00000 0.02306 0.00000 0.00000 0.00000 13 3PY 0.20244 0.00000 -0.15583 0.11818 0.03611 14 3PZ -0.05636 0.00000 0.06479 -0.04281 -0.01279 15 4PX 0.00000 0.00028 0.00000 0.00000 0.00000 16 4PY 0.12874 0.00000 -0.08021 0.07517 0.02092 17 4PZ -0.07217 0.00000 0.02547 -0.05083 -0.00707 18 3 I 1S -0.00106 0.01446 0.00835 0.00124 -0.00089 19 2S 0.03083 0.05057 0.02920 0.02091 -0.00187 20 3PX -0.17532 -0.11111 -0.07746 -0.10235 0.00882 21 3PY -0.10122 -0.07746 -0.02166 -0.05909 -0.01473 22 3PZ -0.05636 -0.05611 -0.03239 -0.04281 0.01293 23 4PX -0.11149 -0.06009 -0.03485 -0.06510 0.00799 24 4PY -0.06437 -0.03485 -0.01985 -0.03759 -0.01485 25 4PZ -0.07217 -0.02205 -0.01273 -0.05083 0.01248 26 4 I 1S -0.00106 -0.01446 0.00835 0.00124 -0.00089 27 2S 0.03083 -0.05057 0.02920 0.02091 -0.00187 28 3PX 0.17532 -0.11111 0.07746 0.10235 -0.00882 29 3PY -0.10122 0.07746 -0.02166 -0.05909 -0.01473 30 3PZ -0.05636 0.05611 -0.03239 -0.04281 0.01293 31 4PX 0.11149 -0.06009 0.03485 0.06510 -0.00799 32 4PY -0.06437 0.03485 -0.01985 -0.03759 -0.01485 33 4PZ -0.07217 0.02205 -0.01273 -0.05083 0.01248 11 12 13 14 15 11 2S 0.88666 12 3PX 0.00000 0.66635 13 3PY 0.10345 0.00000 0.33681 14 3PZ -0.04074 0.00000 0.07227 0.64269 15 4PX 0.00000 0.58421 0.00000 0.00000 0.51537 16 4PY 0.05468 0.00000 0.21162 0.10348 0.00000 17 4PZ -0.02191 0.00000 0.09461 0.54763 0.00000 18 3 I 1S -0.00187 0.01717 -0.00027 0.01293 0.01686 19 2S -0.00467 0.04152 -0.00469 0.02983 0.03537 20 3PX 0.02482 0.02541 0.03517 0.05031 0.04040 21 3PY -0.03362 0.06408 0.08271 0.02069 0.06934 22 3PZ 0.02983 0.00724 -0.05391 0.00607 0.01047 23 4PX 0.01898 0.02682 0.00906 0.05611 0.03389 24 4PY -0.02988 0.06150 0.08567 0.02031 0.06045 25 4PZ 0.02405 0.00956 -0.07042 0.01552 0.00790 26 4 I 1S -0.00187 -0.01717 -0.00027 0.01293 -0.01686 27 2S -0.00467 -0.04152 -0.00469 0.02983 -0.03537 28 3PX -0.02482 0.02541 -0.03517 -0.05031 0.04040 29 3PY -0.03362 -0.06408 0.08271 0.02069 -0.06934 30 3PZ 0.02983 -0.00724 -0.05391 0.00607 -0.01047 31 4PX -0.01898 0.02682 -0.00906 -0.05611 0.03389 32 4PY -0.02988 -0.06150 0.08567 0.02031 -0.06045 33 4PZ 0.02405 -0.00956 -0.07042 0.01552 -0.00790 16 17 18 19 20 16 4PY 0.14625 17 4PZ 0.10463 0.47489 18 3 I 1S 0.00050 0.01248 0.32316 19 2S -0.00149 0.02405 0.53213 0.88666 20 3PX 0.01690 0.06576 -0.03127 -0.08959 0.41919 21 3PY 0.07208 0.02693 -0.01806 -0.05173 -0.14270 22 3PZ -0.05875 0.01552 -0.01279 -0.04074 -0.06259 23 4PX 0.00119 0.06046 -0.01811 -0.04735 0.30477 24 4PY 0.06948 0.02578 -0.01046 -0.02734 -0.16134 25 4PZ -0.06525 0.02002 -0.00707 -0.02191 -0.08194 26 4 I 1S 0.00050 0.01248 -0.00089 -0.00187 -0.00835 27 2S -0.00149 0.02405 -0.00187 -0.00467 -0.01670 28 3PX -0.01690 -0.06576 0.00835 0.01670 0.11136 29 3PY 0.07208 0.02693 0.01500 0.03830 0.01445 30 3PZ -0.05875 0.01552 0.01293 0.02983 0.04307 31 4PX -0.00119 -0.06046 0.00886 0.01639 0.10150 32 4PY 0.06948 0.02578 0.01435 0.03137 0.03406 33 4PZ -0.06525 0.02002 0.01248 0.02405 0.05620 21 22 23 24 25 21 3PY 0.58397 22 3PZ -0.03613 0.64269 23 4PX -0.16134 -0.08962 0.23853 24 4PY 0.49106 -0.05174 -0.15984 0.42309 25 4PZ -0.04731 0.54763 -0.09061 -0.05232 0.47489 26 4 I 1S 0.01500 0.01293 -0.00886 0.01435 0.01248 27 2S 0.03830 0.02983 -0.01639 0.03137 0.02405 28 3PX -0.01445 -0.04307 0.10150 -0.03406 -0.05620 29 3PY -0.00324 0.03322 0.01837 0.01098 0.04349 30 3PZ 0.03322 0.00607 0.04565 0.03844 0.01552 31 4PX -0.01837 -0.04565 0.08728 -0.02963 -0.05256 32 4PY 0.01098 0.03844 0.02963 0.01610 0.03947 33 4PZ 0.04349 0.01552 0.05256 0.03947 0.02002 26 27 28 29 30 26 4 I 1S 0.32316 27 2S 0.53213 0.88666 28 3PX 0.03127 0.08959 0.41919 29 3PY -0.01806 -0.05173 0.14270 0.58397 30 3PZ -0.01279 -0.04074 0.06259 -0.03613 0.64269 31 4PX 0.01811 0.04735 0.30477 0.16134 0.08962 32 4PY -0.01046 -0.02734 0.16134 0.49106 -0.05174 33 4PZ -0.00707 -0.02191 0.08194 -0.04731 0.54763 31 32 33 31 4PX 0.23853 32 4PY 0.15984 0.42309 33 4PZ 0.09061 -0.05232 0.47489 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.11545 2 2S -0.06293 0.54836 3 3S -0.05804 0.52448 0.81908 4 4PX 0.00000 0.00000 0.00000 0.54669 5 4PY 0.00000 0.00000 0.00000 0.00000 0.54669 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.14036 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.14036 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 I 1S 0.00001 -0.00076 -0.00748 0.00000 0.00058 11 2S 0.00048 -0.00710 -0.02958 0.00000 -0.00447 12 3PX 0.00000 0.00000 0.00000 0.00012 0.00000 13 3PY -0.00007 0.00092 0.00168 0.00000 0.04049 14 3PZ 0.00003 -0.00068 -0.00617 0.00000 0.00610 15 4PX 0.00000 0.00000 0.00000 -0.00292 0.00000 16 4PY 0.00075 -0.01011 -0.02258 0.00000 0.02361 17 4PZ 0.00030 -0.00379 -0.01584 0.00000 0.00332 18 3 I 1S 0.00001 -0.00076 -0.00748 0.00043 0.00014 19 2S 0.00048 -0.00710 -0.02958 -0.00335 -0.00112 20 3PX -0.00005 0.00069 0.00126 0.02123 0.00917 21 3PY -0.00002 0.00023 0.00042 0.00917 0.00104 22 3PZ 0.00003 -0.00068 -0.00617 0.00458 0.00153 23 4PX 0.00056 -0.00758 -0.01693 0.01155 0.00543 24 4PY 0.00019 -0.00253 -0.00564 0.00543 -0.00172 25 4PZ 0.00030 -0.00379 -0.01584 0.00249 0.00083 26 4 I 1S 0.00001 -0.00076 -0.00748 0.00043 0.00014 27 2S 0.00048 -0.00710 -0.02958 -0.00335 -0.00112 28 3PX -0.00005 0.00069 0.00126 0.02123 0.00917 29 3PY -0.00002 0.00023 0.00042 0.00917 0.00104 30 3PZ 0.00003 -0.00068 -0.00617 0.00458 0.00153 31 4PX 0.00056 -0.00758 -0.01693 0.01155 0.00543 32 4PY 0.00019 -0.00253 -0.00564 0.00543 -0.00172 33 4PZ 0.00030 -0.00379 -0.01584 0.00249 0.00083 6 7 8 9 10 6 4PZ 0.69885 7 5PX 0.00000 0.13259 8 5PY 0.00000 0.00000 0.13259 9 5PZ 0.21540 0.00000 0.00000 0.23920 10 2 I 1S 0.00002 0.00000 -0.00520 -0.00013 0.32316 11 2S -0.00099 0.00000 -0.02345 -0.00273 0.43092 12 3PX 0.00000 0.00337 0.00000 0.00000 0.00000 13 3PY 0.00984 0.00000 0.05256 0.01857 0.00000 14 3PZ -0.00045 0.00000 0.01018 -0.00406 0.00000 15 4PX 0.00000 0.00009 0.00000 0.00000 0.00000 16 4PY 0.00916 0.00000 0.02474 0.01520 0.00000 17 4PZ -0.00405 0.00000 0.00515 -0.01260 0.00000 18 3 I 1S 0.00002 -0.00390 -0.00130 -0.00013 0.00000 19 2S -0.00099 -0.01758 -0.00586 -0.00273 -0.00002 20 3PX 0.00738 0.02405 0.01621 0.01392 0.00001 21 3PY 0.00246 0.01621 -0.00055 0.00464 -0.00003 22 3PZ -0.00045 0.00763 0.00254 -0.00406 0.00000 23 4PX 0.00687 0.00919 0.00939 0.01140 0.00029 24 4PY 0.00229 0.00939 -0.00314 0.00380 -0.00094 25 4PZ -0.00405 0.00386 0.00129 -0.01260 0.00000 26 4 I 1S 0.00002 -0.00390 -0.00130 -0.00013 0.00000 27 2S -0.00099 -0.01758 -0.00586 -0.00273 -0.00002 28 3PX 0.00738 0.02405 0.01621 0.01392 0.00001 29 3PY 0.00246 0.01621 -0.00055 0.00464 -0.00003 30 3PZ -0.00045 0.00763 0.00254 -0.00406 0.00000 31 4PX 0.00687 0.00919 0.00939 0.01140 0.00029 32 4PY 0.00229 0.00939 -0.00314 0.00380 -0.00094 33 4PZ -0.00405 0.00386 0.00129 -0.01260 0.00000 11 12 13 14 15 11 2S 0.88666 12 3PX 0.00000 0.66635 13 3PY 0.00000 0.00000 0.33681 14 3PZ 0.00000 0.00000 0.00000 0.64269 15 4PX 0.00000 0.42331 0.00000 0.00000 0.51537 16 4PY 0.00000 0.00000 0.15333 0.00000 0.00000 17 4PZ 0.00000 0.00000 0.00000 0.39680 0.00000 18 3 I 1S -0.00002 -0.00002 0.00000 0.00000 -0.00061 19 2S -0.00021 -0.00057 0.00011 0.00000 -0.00284 20 3PX 0.00034 -0.00005 -0.00017 0.00000 -0.00064 21 3PY -0.00081 -0.00032 -0.00065 0.00000 -0.00422 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 4PX 0.00152 -0.00042 -0.00055 0.00000 -0.00065 24 4PY -0.00415 -0.00374 -0.00737 0.00000 -0.01117 25 4PZ 0.00000 0.00000 0.00000 0.00030 0.00000 26 4 I 1S -0.00002 -0.00002 0.00000 0.00000 -0.00061 27 2S -0.00021 -0.00057 0.00011 0.00000 -0.00284 28 3PX 0.00034 -0.00005 -0.00017 0.00000 -0.00064 29 3PY -0.00081 -0.00032 -0.00065 0.00000 -0.00422 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PX 0.00152 -0.00042 -0.00055 0.00000 -0.00065 32 4PY -0.00415 -0.00374 -0.00737 0.00000 -0.01117 33 4PZ 0.00000 0.00000 0.00000 0.00030 0.00000 16 17 18 19 20 16 4PY 0.14625 17 4PZ 0.00000 0.47489 18 3 I 1S -0.00003 0.00000 0.32316 19 2S 0.00021 0.00000 0.43092 0.88666 20 3PX -0.00103 0.00000 0.00000 0.00000 0.41919 21 3PY -0.00620 0.00000 0.00000 0.00000 0.00000 22 3PZ 0.00000 0.00030 0.00000 0.00000 0.00000 23 4PX -0.00022 0.00000 0.00000 0.00000 0.22083 24 4PY -0.01615 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 0.00021 0.00000 -0.00002 -0.00021 -0.00046 28 3PX -0.00103 0.00000 -0.00002 -0.00046 -0.00119 29 3PY -0.00620 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00030 0.00000 0.00000 0.00000 31 4PX -0.00022 0.00000 -0.00065 -0.00263 -0.01230 32 4PY -0.01615 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 0.58397 22 3PZ 0.00000 0.64269 23 4PX 0.00000 0.00000 0.23853 24 4PY 0.35582 0.00000 0.00000 0.42309 25 4PZ 0.00000 0.39680 0.00000 0.00000 0.47489 26 4 I 1S 0.00000 0.00000 -0.00065 0.00000 0.00000 27 2S 0.00000 0.00000 -0.00263 0.00000 0.00000 28 3PX 0.00000 0.00000 -0.01230 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 -0.02960 0.00000 0.00000 32 4PY 0.00021 0.00000 0.00000 0.00141 0.00000 33 4PZ 0.00000 0.00030 0.00000 0.00000 0.00176 26 27 28 29 30 26 4 I 1S 0.32316 27 2S 0.43092 0.88666 28 3PX 0.00000 0.00000 0.41919 29 3PY 0.00000 0.00000 0.00000 0.58397 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.64269 31 4PX 0.00000 0.00000 0.22083 0.00000 0.00000 32 4PY 0.00000 0.00000 0.00000 0.35582 0.00000 33 4PZ 0.00000 0.00000 0.00000 0.00000 0.39680 31 32 33 31 4PX 0.23853 32 4PY 0.00000 0.42309 33 4PZ 0.00000 0.00000 0.47489 Gross orbital populations: 1 1 1 N 1S 1.99896 2 2S 0.94535 3 3S 1.04562 4 4PX 0.78731 5 4PY 0.78731 6 4PZ 0.95481 7 5PX 0.37410 8 5PY 0.37410 9 5PZ 0.49732 10 2 I 1S 0.73974 11 2S 1.24308 12 3PX 1.08289 13 3PY 0.59687 14 3PZ 1.04505 15 4PX 0.89560 16 4PY 0.29351 17 4PZ 0.84829 18 3 I 1S 0.73974 19 2S 1.24308 20 3PX 0.71837 21 3PY 0.96139 22 3PZ 1.04505 23 4PX 0.44403 24 4PY 0.74508 25 4PZ 0.84829 26 4 I 1S 0.73974 27 2S 1.24308 28 3PX 0.71837 29 3PY 0.96139 30 3PZ 1.04505 31 4PX 0.44403 32 4PY 0.74508 33 4PZ 0.84829 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.578769 0.062040 0.062040 0.062040 2 I 0.062040 6.800910 -0.058957 -0.058957 3 I 0.062040 -0.058957 6.800910 -0.058957 4 I 0.062040 -0.058957 -0.058957 6.800910 Mulliken charges: 1 1 N -0.764890 2 I 0.254963 3 I 0.254963 4 I 0.254963 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.764890 2 I 0.254963 3 I 0.254963 4 I 0.254963 APT charges: 1 1 N 0.592672 2 I -0.197597 3 I -0.197567 4 I -0.197567 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.592672 2 I -0.197597 3 I -0.197567 4 I -0.197567 Electronic spatial extent (au): = 476.9686 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.5899 Tot= 1.5899 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.4998 YY= -61.4998 ZZ= -69.0428 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5143 YY= 2.5143 ZZ= -5.0286 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 17.1973 ZZZ= -8.7075 XYY= 0.0000 XXY= -17.1973 XXZ= -7.8918 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.8918 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -804.0255 YYYY= -804.0255 ZZZZ= -133.4933 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -10.2063 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -268.0085 XXZZ= -171.7161 YYZZ= -171.7161 XXYZ= 10.2063 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.722750660812D+01 E-N=-3.074786347858D+02 KE= 6.388048279198D+01 Symmetry A' KE= 5.784353122289D+01 Symmetry A" KE= 6.036951569091D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.462350 22.064409 2 (A1)--O -0.885039 1.534842 3 (E)--O -0.703084 0.422082 4 (E)--O -0.703084 0.422082 5 (A1)--O -0.637321 0.893177 6 (E)--O -0.425016 1.000823 7 (E)--O -0.425016 1.000823 8 (A1)--O -0.374678 0.968916 9 (E)--O -0.303511 0.507587 10 (E)--O -0.303511 0.507587 11 (E)--O -0.282548 0.532421 12 (E)--O -0.282548 0.532421 13 (A2)--O -0.269434 0.555562 14 (A1)--O -0.256767 0.997508 15 (A1)--V -0.175410 1.199533 16 (E)--V -0.096153 1.362842 17 (E)--V -0.096153 1.362842 18 (E)--V 0.337480 1.040384 19 (E)--V 0.337480 1.040384 20 (A1)--V 0.340750 0.884464 21 (A1)--V 0.358778 1.055438 22 (E)--V 0.363918 0.850094 23 (E)--V 0.363918 0.850094 24 (E)--V 0.402726 0.866193 25 (E)--V 0.402726 0.866193 26 (A2)--V 0.444769 0.886233 27 (A1)--V 0.503841 1.965948 28 (E)--V 0.589513 2.117584 29 (E)--V 0.589513 2.117584 30 (A1)--V 0.982764 3.143912 31 (A1)--V 8.592192 2.421386 32 (E)--V 10.217307 2.673311 33 (E)--V 10.217307 2.673311 Total kinetic energy from orbitals= 6.388048279198D+01 Exact polarizability: 100.383 0.000 100.384 0.000 -0.001 14.263 Approx polarizability: 165.954 0.000 165.954 0.000 0.000 28.920 ******************************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_c3v Storage needed: 3453 in NPA, 4480 in NBO ( 805306272 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99997 -14.37084 2 N 1 S Val( 2S) 1.87192 -0.81858 3 N 1 S Ryd( 3S) 0.00117 1.00410 4 N 1 px Val( 2p) 1.29053 -0.32873 5 N 1 px Ryd( 3p) 0.00168 0.67075 6 N 1 py Val( 2p) 1.29053 -0.32873 7 N 1 py Ryd( 3p) 0.00168 0.67075 8 N 1 pz Val( 2p) 1.49627 -0.31231 9 N 1 pz Ryd( 3p) 0.00075 0.48084 10 I 2 S Val( 5S) 1.93546 -0.66060 11 I 2 S Ryd( 6S) 0.00032 9.48197 12 I 2 px Val( 5p) 1.97836 -0.29217 13 I 2 px Ryd( 6p) 0.00092 0.41119 14 I 2 py Val( 5p) 0.87928 -0.24924 15 I 2 py Ryd( 6p) 0.00275 0.43905 16 I 2 pz Val( 5p) 1.88366 -0.28429 17 I 2 pz Ryd( 6p) 0.00109 0.38612 18 I 3 S Val( 5S) 1.93546 -0.66060 19 I 3 S Ryd( 6S) 0.00032 9.48197 20 I 3 px Val( 5p) 1.15405 -0.25997 21 I 3 px Ryd( 6p) 0.00229 0.43209 22 I 3 py Val( 5p) 1.70359 -0.28144 23 I 3 py Ryd( 6p) 0.00138 0.41816 24 I 3 pz Val( 5p) 1.88366 -0.28429 25 I 3 pz Ryd( 6p) 0.00109 0.38612 26 I 4 S Val( 5S) 1.93546 -0.66060 27 I 4 S Ryd( 6S) 0.00032 9.48197 28 I 4 px Val( 5p) 1.15405 -0.25997 29 I 4 px Ryd( 6p) 0.00229 0.43209 30 I 4 py Val( 5p) 1.70359 -0.28144 31 I 4 py Ryd( 6p) 0.00138 0.41816 32 I 4 pz Val( 5p) 1.88366 -0.28429 33 I 4 pz Ryd( 6p) 0.00109 0.38612 [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 -0.95449 1.99997 5.94924 0.00528 7.95449 I 2 0.31816 46.00000 6.67676 0.00508 52.68184 I 3 0.31816 46.00000 6.67676 0.00508 52.68184 I 4 0.31816 46.00000 6.67676 0.00508 52.68184 ======================================================================= * Total * 0.00000 139.99997 25.97951 0.02052 166.00000 Natural Population -------------------------------------------------------- Effective Core 138.00000 Core 1.99997 ( 99.9984% of 2) Valence 25.97951 ( 99.9212% of 26) Natural Minimal Basis 165.97948 ( 99.9876% of 166) Natural Rydberg Basis 0.02052 ( 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) 1.90 165.77039 0.22961 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 25.77042 ( 99.117% of 26) ================== ============================ Total Lewis 165.77039 ( 99.862% of 166) ----------------------------------------------------- Valence non-Lewis 0.21883 ( 0.132% of 166) Rydberg non-Lewis 0.01079 ( 0.006% of 166) ================== ============================ Total non-Lewis 0.22961 ( 0.138% of 166) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99835) BD ( 1) N 1 - I 2 ( 64.60%) 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 -0.5157 -0.0041 ( 35.40%) 0.5950* I 2 s( 4.58%)p20.85( 95.42%) 0.2131 0.0188 0.0000 0.0000 -0.9435 0.0572 0.2456 -0.0201 2. (1.99835) BD ( 1) N 1 - I 3 ( 64.60%) 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 0.5157 0.0041 ( 35.40%) 0.5950* I 3 s( 4.58%)p20.85( 95.42%) -0.2131 -0.0188 -0.8171 0.0495 -0.4718 0.0286 -0.2456 0.0201 3. (1.99835) BD ( 1) N 1 - I 4 ( 64.60%) 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 -0.5157 -0.0041 ( 35.40%) 0.5950* I 4 s( 4.58%)p20.85( 95.42%) 0.2131 0.0188 -0.8171 0.0495 0.4718 -0.0286 0.2456 -0.0201 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( 79.80%)p 0.25( 20.20%) 0.0000 0.8933 -0.0037 0.0000 0.0000 0.0000 0.0000 0.4495 0.0027 6. (1.99929) LP ( 1) I 2 s( 81.46%)p 0.23( 18.54%) 0.9025 -0.0017 0.0000 0.0000 0.0939 -0.0092 -0.4202 -0.0006 7. (1.97863) LP ( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 0.0115 0.0000 0.0000 0.0000 0.0000 8. (1.94751) LP ( 3) I 2 s( 14.00%)p 6.14( 86.00%) 0.3741 0.0006 0.0000 0.0000 0.3120 0.0049 0.8733 0.0094 9. (1.99929) LP ( 1) I 3 s( 81.46%)p 0.23( 18.54%) 0.9025 -0.0017 -0.0813 0.0079 -0.0470 0.0046 -0.4202 -0.0006 10. (1.97863) 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. (1.94751) LP ( 3) I 3 s( 14.00%)p 6.14( 86.00%) 0.3741 0.0006 -0.2702 -0.0043 -0.1560 -0.0025 0.8733 0.0094 12. (1.99929) LP ( 1) I 4 s( 81.46%)p 0.23( 18.54%) 0.9025 -0.0017 0.0813 -0.0079 -0.0470 0.0046 -0.4202 -0.0006 13. (1.97863) 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. (1.94751) LP ( 3) I 4 s( 14.00%)p 6.14( 86.00%) 0.3741 0.0006 0.2702 0.0043 -0.1560 -0.0025 0.8733 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( 86.97%)p 0.15( 13.03%) 0.0000 -0.0035 0.9326 0.0000 0.0000 0.0000 0.0000 0.0167 -0.3605 18. (0.00062) RY*( 4) N 1 s( 13.00%)p 6.69( 87.00%) 0.0000 -0.0005 0.3606 0.0000 0.0000 0.0000 0.0000 -0.0017 0.9327 19. (0.00077) RY*( 1) I 2 s( 1.85%)p53.00( 98.15%) -0.0050 0.1360 0.0000 0.0000 0.0529 0.6330 -0.0122 -0.7601 20. (0.00066) RY*( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0115 0.9999 0.0000 0.0000 0.0000 0.0000 21. (0.00047) RY*( 3) I 2 s( 19.87%)p 4.03( 80.13%) -0.0041 0.4458 0.0000 0.0000 0.0289 0.6452 -0.0192 0.6195 22. (0.00001) RY*( 4) I 2 s( 78.24%)p 0.28( 21.76%) 23. (0.00077) RY*( 1) I 3 s( 1.85%)p53.00( 98.15%) -0.0050 0.1360 -0.0458 -0.5482 -0.0265 -0.3165 -0.0122 -0.7601 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( 19.87%)p 4.03( 80.13%) -0.0041 0.4458 -0.0250 -0.5588 -0.0144 -0.3226 -0.0192 0.6195 26. (0.00001) RY*( 4) I 3 s( 78.24%)p 0.28( 21.76%) 27. (0.00077) RY*( 1) I 4 s( 1.85%)p53.00( 98.15%) -0.0050 0.1360 0.0458 0.5482 -0.0265 -0.3165 -0.0122 -0.7601 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( 19.87%)p 4.03( 80.13%) -0.0041 0.4458 0.0250 0.5588 -0.0144 -0.3226 -0.0192 0.6195 30. (0.00001) RY*( 4) I 4 s( 78.24%)p 0.28( 21.76%) 31. (0.07294) BD*( 1) N 1 - I 2 ( 35.40%) 0.5950* N 1 s( 6.74%)p13.83( 93.26%) 0.0000 -0.2595 -0.0086 0.0000 0.0000 -0.8165 0.0005 0.5157 0.0041 ( 64.60%) -0.8038* I 2 s( 4.58%)p20.85( 95.42%) -0.2131 -0.0188 0.0000 0.0000 0.9435 -0.0572 -0.2456 0.0201 32. (0.07294) BD*( 1) N 1 - I 3 ( 35.40%) 0.5950* N 1 s( 6.74%)p13.83( 93.26%) 0.0000 0.2595 0.0086 -0.7071 0.0004 -0.4082 0.0002 -0.5157 -0.0041 ( 64.60%) -0.8038* I 3 s( 4.58%)p20.85( 95.42%) 0.2131 0.0188 0.8171 -0.0495 0.4718 -0.0286 0.2456 -0.0201 33. (0.07294) BD*( 1) N 1 - I 4 ( 35.40%) 0.5950* N 1 s( 6.74%)p13.83( 93.26%) 0.0000 -0.2595 -0.0086 -0.7071 0.0004 0.4082 -0.0002 0.5157 0.0041 ( 64.60%) -0.8038* I 4 s( 4.58%)p20.85( 95.42%) -0.2131 -0.0188 0.8171 -0.0495 -0.4718 0.0286 -0.2456 0.0201 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 14.5 75.7 270.0 3.7 2. BD ( 1) N 1 - I 3 108.0 210.0 122.5 210.0 14.5 75.7 30.0 3.7 3. BD ( 1) N 1 - I 4 108.0 330.0 122.5 330.0 14.5 75.7 150.0 3.7 7. LP ( 2) I 2 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 3) I 2 -- -- 19.7 90.0 -- -- -- -- 10. LP ( 2) I 3 -- -- 90.0 120.0 -- -- -- -- 11. LP ( 3) I 3 -- -- 19.7 210.0 -- -- -- -- 13. LP ( 2) I 4 -- -- 90.0 60.0 -- -- -- -- 14. LP ( 3) I 4 -- -- 19.7 330.0 -- -- -- -- 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 2.78 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 2.78 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 2.78 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 -0.51029 2. BD ( 1) N 1 - I 3 1.99835 -0.51029 3. BD ( 1) N 1 - I 4 1.99835 -0.51029 4. CR ( 1) N 1 1.99997 -14.37077 5. LP ( 1) N 1 1.99909 -0.67642 6. LP ( 1) I 2 1.99929 -0.60473 7. LP ( 2) I 2 1.97863 -0.29226 32(v),33(v) 8. LP ( 3) I 2 1.94751 -0.33911 32(v),33(v) 9. LP ( 1) I 3 1.99929 -0.60473 10. LP ( 2) I 3 1.97863 -0.29226 31(v),33(v) 11. LP ( 3) I 3 1.94751 -0.33911 31(v),33(v) 12. LP ( 1) I 4 1.99929 -0.60473 13. LP ( 2) I 4 1.97863 -0.29226 31(v),32(v) 14. LP ( 3) I 4 1.94751 -0.33911 31(v),32(v) 15. RY*( 1) N 1 0.00168 0.67073 16. RY*( 2) N 1 0.00168 0.67073 17. RY*( 3) N 1 0.00107 0.91413 18. RY*( 4) N 1 0.00062 0.56971 19. RY*( 1) I 2 0.00077 0.71229 20. RY*( 2) I 2 0.00066 0.41128 21. RY*( 3) I 2 0.00047 2.52447 22. RY*( 4) I 2 0.00001 7.05412 23. RY*( 1) I 3 0.00077 0.71229 24. RY*( 2) I 3 0.00066 0.41128 25. RY*( 3) I 3 0.00047 2.52447 26. RY*( 4) I 3 0.00001 7.05412 27. RY*( 1) I 4 0.00077 0.71229 28. RY*( 2) I 4 0.00066 0.41128 29. RY*( 3) I 4 0.00047 2.52447 30. RY*( 4) I 4 0.00001 7.05412 31. BD*( 1) N 1 - I 2 0.07294 -0.09402 32. BD*( 1) N 1 - I 3 0.07294 -0.09402 33. BD*( 1) N 1 - I 4 0.07294 -0.09402 ------------------------------- Total Lewis 165.77039 ( 99.8617%) Valence non-Lewis 0.21883 ( 0.1318%) 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. 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 --- -22.5765 -22.5730 -19.6620 -0.0038 0.0043 0.0250 Low frequencies --- 101.5687 101.5689 153.1297 Diagonal vibrational polarizability: 9.4364291 9.4383268 1.8307476 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 -- 101.5686 101.5689 153.1297 Red. masses -- 111.3274 111.3274 97.1989 Frc consts -- 0.6767 0.6767 1.3429 IR Inten -- 0.6545 0.6552 1.3726 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 -0.50 -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 -- 328.6577 496.3860 496.3889 Red. masses -- 14.9811 14.7927 14.7927 Frc consts -- 0.9534 2.1475 2.1475 IR Inten -- 1.0253 70.7514 70.7847 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 -- 2955.857482955.857485867.73155 X -0.55470 0.83205 0.00000 Y 0.83205 0.55470 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) 0.02930 0.02930 0.01476 Rotational constants (GHZ): 0.61056 0.61056 0.30757 Zero-point vibrational energy 10034.9 (Joules/Mol) 2.39839 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 146.13 146.13 220.32 472.86 714.19 (Kelvin) 714.19 Zero-point correction= 0.003822 (Hartree/Particle) Thermal correction to Energy= 0.009595 Thermal correction to Enthalpy= 0.010539 Thermal correction to Gibbs Free Energy= -0.030329 Sum of electronic and zero-point Energies= -88.802249 Sum of electronic and thermal Energies= -88.796476 Sum of electronic and thermal Enthalpies= -88.795532 Sum of electronic and thermal Free Energies= -88.836400 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.021 15.891 86.015 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.811 Rotational 0.889 2.981 30.122 Vibrational 4.243 9.929 12.082 Vibration 1 0.604 1.948 3.424 Vibration 2 0.604 1.948 3.424 Vibration 3 0.619 1.899 2.633 Vibration 4 0.712 1.618 1.267 Vibration 5 0.852 1.258 0.667 Vibration 6 0.852 1.258 0.667 Q Log10(Q) Ln(Q) Total Bot 0.892336D+14 13.950529 32.122279 Total V=0 0.511164D+16 15.708560 36.170296 Vib (Bot) 0.338861D+00 -0.469978 -1.082165 Vib (Bot) 1 0.201996D+01 0.305344 0.703080 Vib (Bot) 2 0.201996D+01 0.305343 0.703077 Vib (Bot) 3 0.132296D+01 0.121546 0.279870 Vib (Bot) 4 0.568982D+00 -0.244901 -0.563907 Vib (Bot) 5 0.332160D+00 -0.478653 -1.102138 Vib (Bot) 6 0.332157D+00 -0.478656 -1.102147 Vib (V=0) 0.194112D+02 1.288053 2.965852 Vib (V=0) 1 0.258093D+01 0.411776 0.948149 Vib (V=0) 2 0.258092D+01 0.411775 0.948147 Vib (V=0) 3 0.191429D+01 0.282008 0.649347 Vib (V=0) 4 0.125746D+01 0.099493 0.229091 Vib (V=0) 5 0.110028D+01 0.041501 0.095560 Vib (V=0) 6 0.110027D+01 0.041501 0.095559 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308222D+09 8.488863 19.546329 Rotational 0.854366D+06 5.931644 13.658115 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000044500 2 53 0.000000000 0.006614820 -0.000014833 3 53 -0.005728602 -0.003307410 -0.000014833 4 53 0.005728602 -0.003307410 -0.000014833 ------------------------------------------------------------------- Cartesian Forces: Max 0.006614820 RMS 0.003307443 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 0.12281 Y1 0.00000 0.12281 Z1 0.00000 0.00001 0.05351 X2 -0.01256 0.00000 0.00000 0.01747 Y2 0.00000 -0.06931 0.01486 0.00000 0.09878 Z2 0.00000 0.02696 -0.01783 0.00000 -0.02018 X3 -0.05513 -0.02458 -0.01287 -0.00246 -0.00869 Y3 -0.02457 -0.02675 -0.00743 -0.01258 -0.01474 Z3 -0.02335 -0.01348 -0.01784 0.00238 0.00266 X4 -0.05513 0.02458 0.01287 -0.00246 0.00869 Y4 0.02457 -0.02675 -0.00743 0.01258 -0.01474 Z4 0.02335 -0.01348 -0.01784 -0.00238 0.00266 Z2 X3 Y3 Z3 X4 Z2 0.01022 X3 -0.00111 0.07845 Y3 -0.00339 0.03521 0.03780 Z3 0.00381 0.01747 0.01009 0.01022 X4 0.00111 -0.02087 0.00194 0.00349 0.07845 Y4 -0.00339 -0.00194 0.00368 0.00073 -0.03521 Z4 0.00381 -0.00349 0.00073 0.00381 -0.01747 Y4 Z4 Y4 0.03780 Z4 0.01009 0.01022 ITU= 0 Eigenvalues --- 0.04372 0.04372 0.05870 0.14121 0.19887 Eigenvalues --- 0.19887 Angle between quadratic step and forces= 22.52 degrees. ClnCor: largest displacement from symmetrization is 2.32D-06 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.16D-16 for atom 3. 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 1.22222 0.00004 0.00000 -0.03489 -0.03489 1.18733 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.92593 0.00661 0.00000 0.05683 0.05683 3.98276 Z2 -0.05381 -0.00001 0.00000 0.01163 0.01163 -0.04218 X3 -3.39996 -0.00573 0.00000 -0.04921 -0.04921 -3.44917 Y3 -1.96297 -0.00331 0.00000 -0.02841 -0.02841 -1.99138 Z3 -0.05381 -0.00001 0.00000 0.01163 0.01163 -0.04218 X4 3.39996 0.00573 0.00000 0.04921 0.04921 3.44917 Y4 -1.96297 -0.00331 0.00000 -0.02841 -0.02841 -1.99138 Z4 -0.05381 -0.00001 0.00000 0.01163 0.01163 -0.04218 Item Value Threshold Converged? Maximum Force 0.006615 0.000450 NO RMS Force 0.003307 0.000300 NO Maximum Displacement 0.056829 0.001800 NO RMS Displacement 0.030703 0.001200 NO Predicted change in Energy=-5.628265D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-006|Freq|RB3LYP|LANL2DZ|I3N1|YH1817|15- May-2019|0||# freq b3lyp/lanl2dz pop=(nbo,full) geom=connectivity||ni3 _freq_c3v||0,1|N,0.,0.,0.6467728|I,0.0000000018,2.0775148,-0.02847427| I,-1.7991805944,-1.0387573985,-0.02847427|I,1.7991805927,-1.0387574015 ,-0.02847427||Version=EM64W-G09RevD.01|State=1-A1|HF=-88.8060709|RMSD= 2.685e-010|RMSF=3.307e-003|ZeroPoint=0.0038221|Thermal=0.0095949|Dipol e=0.,0.,-0.6255176|DipoleDeriv=0.9609637,0.,0.,0.,0.9612058,-0.0000416 ,0.,-0.0001994,-0.1441548,0.0825364,0.,0.,0.,-0.7233526,0.197403,0.,0. 3143043,0.0480263,-0.5218152,-0.3489172,-0.1709429,-0.3490018,-0.11893 12,-0.0986911,-0.2721607,-0.1571023,0.0480453,-0.5218152,0.3489172,0.1 709429,0.3490018,-0.1189312,-0.0986911,0.2721607,-0.1571023,0.0480453| Polar=100.3825521,0.,100.3835227,0.,-0.0009572,14.2629173|PG=C03V [C3( N1),3SGV(I1)]|NImag=0||0.12281133,0.,0.12281278,0.,0.00000829,0.053511 56,-0.01255612,0.,0.,0.01747245,0.,-0.06931457,0.01486115,0.,0.0987813 9,0.,0.02695902,-0.01783278,0.,-0.02017624,0.01021837,-0.05512628,-0.0 2457607,-0.01287175,-0.00245636,-0.00868983,-0.00111020,0.07845415,-0. 02457370,-0.02674742,-0.00743265,-0.01257778,-0.01473522,-0.00339118,0 .03520780,0.03779968,-0.02334723,-0.01348158,-0.01783609,0.00238175,0. 00265705,0.00380720,0.01747313,0.01008812,0.01021837,-0.05512628,0.024 57607,0.01287175,-0.00245636,0.00868983,0.00111020,-0.02087465,0.00194 398,0.00349195,0.07845415,0.02457370,-0.02674742,-0.00743265,0.0125777 8,-0.01473522,-0.00339118,-0.00194398,0.00368307,0.00073413,-0.0352078 0,0.03779968,0.02334723,-0.01348158,-0.01783609,-0.00238175,0.00265705 ,0.00380720,-0.00349195,0.00073413,0.00380720,-0.01747313,0.01008812,0 .01021837||0.,0.,-0.00004450,0.,-0.00661482,0.00001483,0.00572860,0.00 330741,0.00001483,-0.00572860,0.00330741,0.00001483|||@ I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 15 17:43:21 2019.