Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/rds/general/user/rcs-role-4/home/run/10056608/Gau-38201.inp" -scrdir="/rds/general/user/rcs-role-4/home/run/10056608/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 38202. 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.153996.pbs/rwf -------------------------------------------------------------- # freq b3lyp/gen pop=nbo geom=connectivity gfinput pseudo=read -------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=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=2,8=2,9=2,10=2,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------- NI3 FREQ -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0.54206 0.3528 0. I -1.15571 1.72662 0. I 0.54206 -0.88661 1.7983 I 0.54206 -0.88661 -1.7983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.542057 0.352804 0.000000 2 53 0 -1.155706 1.726622 0.000000 3 53 0 0.542057 -0.886609 1.798303 4 53 0 0.542057 -0.886609 -1.798303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183981 0.000000 3 I 2.184042 3.597953 0.000000 4 I 2.184042 3.597953 3.596606 0.000000 Stoichiometry I3N Framework group CS[SG(IN),X(I2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.542057 0.352804 0.000000 2 53 0 -1.155706 1.726622 0.000000 3 53 0 0.542057 -0.886609 1.798303 4 53 0 0.542057 -0.886609 -1.798303 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6111562 0.6105506 0.3077170 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 7 No pseudopotential on this center. 2 53 7 F and up 0 1.0715702 -0.07476210 0.00000000 1 44.1936028 -30.08112240 0.00000000 2 12.9367609 -75.37227210 0.00000000 2 3.1956412 -22.05637580 0.00000000 2 0.8589806 -1.69795850 0.00000000 S - F 0 127.9202670 2.93800360 0.00000000 1 78.6211465 41.24712670 0.00000000 2 36.5146237 287.86800950 0.00000000 2 9.9065681 114.37585060 0.00000000 2 1.9420086 37.65477140 0.00000000 P - F 0 13.0035304 2.22226300 0.00000000 1 76.0331404 39.40908310 0.00000000 2 24.1961684 177.40750020 0.00000000 2 6.4053433 77.98894620 0.00000000 2 1.5851786 25.75476410 0.00000000 D - F 0 40.4278108 7.05243600 0.00000000 1 28.9084375 33.30416350 0.00000000 2 15.6268936 186.94538750 0.00000000 2 4.1442856 71.96883610 0.00000000 2 0.9377235 9.36306570 0.00000000 3 53 7 F and up 0 1.0715702 -0.07476210 0.00000000 1 44.1936028 -30.08112240 0.00000000 2 12.9367609 -75.37227210 0.00000000 2 3.1956412 -22.05637580 0.00000000 2 0.8589806 -1.69795850 0.00000000 S - F 0 127.9202670 2.93800360 0.00000000 1 78.6211465 41.24712670 0.00000000 2 36.5146237 287.86800950 0.00000000 2 9.9065681 114.37585060 0.00000000 2 1.9420086 37.65477140 0.00000000 P - F 0 13.0035304 2.22226300 0.00000000 1 76.0331404 39.40908310 0.00000000 2 24.1961684 177.40750020 0.00000000 2 6.4053433 77.98894620 0.00000000 2 1.5851786 25.75476410 0.00000000 D - F 0 40.4278108 7.05243600 0.00000000 1 28.9084375 33.30416350 0.00000000 2 15.6268936 186.94538750 0.00000000 2 4.1442856 71.96883610 0.00000000 2 0.9377235 9.36306570 0.00000000 4 53 7 F and up 0 1.0715702 -0.07476210 0.00000000 1 44.1936028 -30.08112240 0.00000000 2 12.9367609 -75.37227210 0.00000000 2 3.1956412 -22.05637580 0.00000000 2 0.8589806 -1.69795850 0.00000000 S - F 0 127.9202670 2.93800360 0.00000000 1 78.6211465 41.24712670 0.00000000 2 36.5146237 287.86800950 0.00000000 2 9.9065681 114.37585060 0.00000000 2 1.9420086 37.65477140 0.00000000 P - F 0 13.0035304 2.22226300 0.00000000 1 76.0331404 39.40908310 0.00000000 2 24.1961684 177.40750020 0.00000000 2 6.4053433 77.98894620 0.00000000 2 1.5851786 25.75476410 0.00000000 D - F 0 40.4278108 7.05243600 0.00000000 1 28.9084375 33.30416350 0.00000000 2 15.6268936 186.94538750 0.00000000 2 4.1442856 71.96883610 0.00000000 2 0.9377235 9.36306570 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 2 1.00 0.000000000000 0.7242000000D+00 -0.2973104752D+01 0.4653000000D+00 0.3482764244D+01 S 1 1.00 0.000000000000 0.1336000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.1290000000D+01 -0.2092377099D+00 0.3180000000D+00 0.1103534752D+01 P 1 1.00 0.000000000000 0.1053000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.7242000000D+00 -0.2973104752D+01 0.4653000000D+00 0.3482764244D+01 S 1 1.00 0.000000000000 0.1336000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.1290000000D+01 -0.2092377099D+00 0.3180000000D+00 0.1103534752D+01 P 1 1.00 0.000000000000 0.1053000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.7242000000D+00 -0.2973104752D+01 0.4653000000D+00 0.3482764244D+01 S 1 1.00 0.000000000000 0.1336000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.1290000000D+01 -0.2092377099D+00 0.3180000000D+00 0.1103534752D+01 P 1 1.00 0.000000000000 0.1053000000D+00 0.1000000000D+01 **** There are 25 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 24 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 57.2404039040 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 8.47D-02 NBF= 24 14 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 24 14 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ExpMin= 1.05D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1161004. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. 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) = -88.8086769996 A.U. after 17 cycles NFock= 17 Conv=0.12D-08 -V/T= 2.3932 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 14 NBE= 14 NFC= 0 NFV= 0 NROrb= 38 NOA= 14 NOB= 14 NVA= 24 NVB= 24 **** Warning!!: The smallest alpha delta epsilon is 0.88577582D-01 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Keep R1 ints in memory in symmetry-blocked form, NReq=1137047. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.80D-15 8.33D-09 XBig12= 2.06D+02 8.46D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.80D-15 8.33D-09 XBig12= 1.44D+01 1.39D+00. 12 vectors produced by pass 2 Test12= 2.80D-15 8.33D-09 XBig12= 4.77D-01 2.42D-01. 12 vectors produced by pass 3 Test12= 2.80D-15 8.33D-09 XBig12= 3.43D-03 1.84D-02. 12 vectors produced by pass 4 Test12= 2.80D-15 8.33D-09 XBig12= 1.75D-05 1.69D-03. 12 vectors produced by pass 5 Test12= 2.80D-15 8.33D-09 XBig12= 4.84D-08 7.15D-05. 3 vectors produced by pass 6 Test12= 2.80D-15 8.33D-09 XBig12= 2.21D-11 1.32D-06. 1 vectors produced by pass 7 Test12= 2.80D-15 8.33D-09 XBig12= 1.33D-14 3.79D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 76 with 12 vectors. Isotropic polarizability for W= 0.000000 68.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.47088 -0.87753 -0.70075 -0.70071 -0.63512 Alpha occ. eigenvalues -- -0.42272 -0.42267 -0.37560 -0.30233 -0.30229 Alpha occ. eigenvalues -- -0.28101 -0.28097 -0.26773 -0.25769 Alpha virt. eigenvalues -- -0.16911 -0.09073 -0.09069 0.34121 0.34670 Alpha virt. eigenvalues -- 0.34678 0.36511 0.36515 0.36898 0.40340 Alpha virt. eigenvalues -- 0.40344 0.44566 0.69016 0.78036 0.78054 Alpha virt. eigenvalues -- 0.99433 1.62996 1.63000 1.67677 1.70544 Alpha virt. eigenvalues -- 1.70545 8.59302 10.07690 10.07876 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.535520 0.076123 0.076158 0.076158 2 I 0.076123 6.778001 -0.054413 -0.054413 3 I 0.076158 -0.054413 6.778260 -0.054634 4 I 0.076158 -0.054413 -0.054634 6.778260 Mulliken charges: 1 1 N -0.763958 2 I 0.254701 3 I 0.254628 4 I 0.254628 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.763958 2 I 0.254701 3 I 0.254628 4 I 0.254628 APT charges: 1 1 N 0.637700 2 I -0.212593 3 I -0.212553 4 I -0.212553 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.637700 2 I -0.212593 3 I -0.212553 4 I -0.212553 Electronic spatial extent (au): = 476.4722 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0964 Y= -0.7126 Z= 0.0000 Tot= 1.3076 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.3985 YY= -63.6052 ZZ= -61.5790 XY= -3.1395 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5376 YY= 0.2557 ZZ= 2.2819 XY= -3.1395 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.0866 YYY= -0.0820 ZZZ= 0.0000 XYY= -9.1642 XXY= 5.9279 XXZ= 0.0000 XZZ= 2.8163 YZZ= -18.4869 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -345.5670 YYYY= -637.6652 ZZZZ= -804.8761 XXXY= 157.1854 XXXZ= 0.0000 YYYX= 146.5883 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -148.5400 XXZZ= -209.3966 YYZZ= -230.4836 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 48.2725 N-N= 5.724040390396D+01 E-N=-3.074073043515D+02 KE= 6.374292445735D+01 Symmetry A' KE= 5.774090810681D+01 Symmetry A" KE= 6.002016350547D+00 Exact polarizability: 37.857 -38.088 71.744 0.000 0.000 96.408 Approx polarizability: 64.616 -58.783 116.942 0.000 0.000 154.916 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: NI3 FREQ Storage needed: 4538 in NPA, 5920 in NBO ( 917503904 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99995 -14.38238 2 N 1 S Val( 2S) 1.86230 -0.81108 3 N 1 S Ryd( 3S) 0.00133 1.02258 4 N 1 px Val( 2p) 1.40696 -0.30790 5 N 1 px Ryd( 3p) 0.00070 0.71022 6 N 1 py Val( 2p) 1.31386 -0.31196 7 N 1 py Ryd( 3p) 0.00080 0.76487 8 N 1 pz Val( 2p) 1.24591 -0.31489 9 N 1 pz Ryd( 3p) 0.00087 0.80456 10 N 1 dxy Ryd( 3d) 0.00168 1.66694 11 N 1 dxz Ryd( 3d) 0.00086 1.63013 12 N 1 dyz Ryd( 3d) 0.00203 1.67753 13 N 1 dx2y2 Ryd( 3d) 0.00146 1.64476 14 N 1 dz2 Ryd( 3d) 0.00110 1.65536 15 I 2 S Val( 5S) 1.94412 -0.66386 16 I 2 S Ryd( 6S) 0.00026 9.44777 17 I 2 px Val( 5p) 1.35127 -0.25998 18 I 2 px Ryd( 6p) 0.00221 0.40722 19 I 2 py Val( 5p) 1.43801 -0.27314 20 I 2 py Ryd( 6p) 0.00124 0.43057 21 I 2 pz Val( 5p) 1.98211 -0.29145 22 I 2 pz Ryd( 6p) 0.00080 0.41275 23 I 3 S Val( 5S) 1.94413 -0.66386 24 I 3 S Ryd( 6S) 0.00026 9.44829 25 I 3 px Val( 5p) 1.96109 -0.29026 26 I 3 px Ryd( 6p) 0.00053 0.39744 27 I 3 py Val( 5p) 1.64135 -0.27490 28 I 3 py Ryd( 6p) 0.00155 0.41233 29 I 3 pz Val( 5p) 1.16902 -0.25941 30 I 3 pz Ryd( 6p) 0.00216 0.44085 31 I 4 S Val( 5S) 1.94413 -0.66386 32 I 4 S Ryd( 6S) 0.00026 9.44829 33 I 4 px Val( 5p) 1.96109 -0.29026 34 I 4 px Ryd( 6p) 0.00053 0.39744 35 I 4 py Val( 5p) 1.64135 -0.27490 36 I 4 py Ryd( 6p) 0.00155 0.41233 37 I 4 pz Val( 5p) 1.16902 -0.25941 38 I 4 pz Ryd( 6p) 0.00216 0.44085 [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 -0.83981 1.99995 5.82903 0.01083 7.83981 I 2 0.27999 46.00000 6.71551 0.00450 52.72001 I 3 0.27991 46.00000 6.71560 0.00450 52.72009 I 4 0.27991 46.00000 6.71560 0.00450 52.72009 ======================================================================= * Total * 0.00000 139.99995 25.97573 0.02432 166.00000 Natural Population -------------------------------------------------------- Effective Core 138.00000 Core 1.99995 ( 99.9976% of 2) Valence 25.97573 ( 99.9067% of 26) Natural Minimal Basis 165.97568 ( 99.9854% of 166) Natural Rydberg Basis 0.02432 ( 0.0146% of 166) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.86)2p( 3.97)3d( 0.01) I 2 [core]5S( 1.94)5p( 4.77) I 3 [core]5S( 1.94)5p( 4.77) I 4 [core]5S( 1.94)5p( 4.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 165.80386 0.19614 1 3 0 10 0 0 0.08 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 138.00000 Core 1.99995 ( 99.998% of 2) Valence Lewis 25.80390 ( 99.246% of 26) ================== ============================ Total Lewis 165.80386 ( 99.882% of 166) ----------------------------------------------------- Valence non-Lewis 0.18672 ( 0.112% of 166) Rydberg non-Lewis 0.00943 ( 0.006% of 166) ================== ============================ Total non-Lewis 0.19614 ( 0.118% of 166) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99849) BD ( 1) N 1 - I 2 ( 62.83%) 0.7926* N 1 s( 6.89%)p13.49( 92.98%)d 0.02( 0.12%) 0.0000 -0.2623 -0.0104 0.8757 0.0000 -0.4038 0.0028 0.0000 0.0000 0.0161 0.0000 0.0000 -0.0260 0.0176 ( 37.17%) 0.6097* I 2 s( 4.11%)p23.31( 95.89%) -0.2022 -0.0156 -0.7188 0.0475 0.6624 -0.0330 0.0000 0.0000 2. (1.99849) BD ( 1) N 1 - I 3 ( 62.82%) 0.7926* N 1 s( 6.89%)p13.50( 92.99%)d 0.02( 0.12%) 0.0000 -0.2623 -0.0104 0.2089 0.0020 0.6222 -0.0001 -0.7065 0.0020 -0.0142 0.0138 0.0269 0.0103 -0.0049 ( 37.18%) 0.6097* I 3 s( 4.11%)p23.32( 95.89%) -0.2022 -0.0156 0.0554 0.0038 -0.5294 0.0344 0.8199 -0.0464 3. (1.99849) BD ( 1) N 1 - I 4 ( 62.82%) 0.7926* N 1 s( 6.89%)p13.50( 92.99%)d 0.02( 0.12%) 0.0000 -0.2623 -0.0104 0.2089 0.0020 0.6222 -0.0001 0.7065 -0.0020 -0.0142 -0.0138 -0.0269 0.0103 -0.0049 ( 37.18%) 0.6097* I 4 s( 4.11%)p23.32( 95.89%) -0.2022 -0.0156 0.0554 0.0038 -0.5294 0.0344 -0.8199 0.0464 4. (1.99995) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99888) LP ( 1) N 1 s( 79.33%)p 0.26( 20.63%)d 0.00( 0.05%) 0.0000 0.8907 -0.0047 0.3807 0.0099 0.2474 0.0065 0.0000 0.0000 -0.0169 0.0000 0.0000 -0.0075 0.0107 6. (1.99963) LP ( 1) I 2 s( 83.37%)p 0.20( 16.63%) 0.9131 -0.0014 -0.3836 0.0034 -0.1381 -0.0069 0.0000 0.0000 7. (1.98239) LP ( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0118 8. (1.95443) LP ( 3) I 2 s( 12.54%)p 6.98( 87.46%) 0.3540 0.0005 0.5779 0.0051 0.7352 0.0086 0.0000 0.0000 9. (1.99963) LP ( 1) I 3 s( 83.37%)p 0.20( 16.63%) 0.9131 -0.0014 -0.3074 -0.0028 -0.2555 0.0027 0.0805 -0.0066 10. (1.98245) LP ( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0007 0.0000 -0.4705 -0.0056 0.7264 0.0086 0.5009 0.0059 11. (1.95446) LP ( 3) I 3 s( 12.54%)p 6.98( 87.46%) 0.3541 0.0005 0.8252 0.0087 0.3545 0.0030 0.2605 0.0038 12. (1.99963) LP ( 1) I 4 s( 83.37%)p 0.20( 16.63%) 0.9131 -0.0014 -0.3074 -0.0028 -0.2555 0.0027 -0.0805 0.0066 13. (1.98245) LP ( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0007 0.0000 -0.4705 -0.0056 0.7264 0.0086 -0.5009 -0.0059 14. (1.95446) LP ( 3) I 4 s( 12.54%)p 6.98( 87.46%) 0.3541 0.0005 0.8252 0.0087 0.3545 0.0030 -0.2605 -0.0038 15. (0.00136) RY*( 1) N 1 s( 76.56%)p 0.05( 3.79%)d 0.26( 19.65%) 0.0000 -0.0083 0.8749 0.0081 -0.1648 0.0052 -0.1030 0.0000 0.0000 -0.3520 0.0000 0.0000 -0.1565 0.2193 16. (0.00104) RY*( 2) N 1 s( 0.00%)p 1.00( 71.89%)d 0.39( 28.11%) 0.0000 0.0000 0.0035 -0.0050 0.4608 0.0078 -0.7117 0.0000 0.0000 0.2459 0.0000 0.0000 0.0946 0.4601 17. (0.00104) RY*( 3) N 1 s( 0.00%)p 1.00( 71.90%)d 0.39( 28.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0093 0.8479 0.0000 0.2777 -0.4515 0.0000 0.0000 18. (0.00037) RY*( 4) N 1 s( 0.00%)p 1.00( 20.31%)d 3.92( 79.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0020 -0.4507 0.0000 0.8262 -0.3382 0.0000 0.0000 19. (0.00037) RY*( 5) N 1 s( 0.00%)p 1.00( 20.28%)d 3.93( 79.72%) 0.0000 0.0000 0.0001 0.0011 -0.2462 -0.0017 0.3771 0.0000 0.0000 0.1280 0.0000 0.0000 0.6141 0.6353 20. (0.00031) RY*( 6) N 1 s( 3.01%)p32.01( 96.21%)d 0.26( 0.78%) 0.0000 -0.0111 0.1730 -0.0051 0.8225 -0.0033 0.5343 0.0000 0.0000 -0.0700 0.0000 0.0000 -0.0303 0.0449 21. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 8.01%)d11.49( 91.99%) 0.0000 0.0000 0.0002 -0.0227 -0.1522 0.0350 0.2348 0.0000 0.0000 0.5434 0.0000 0.0000 -0.6993 0.3683 22. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 7.97%)d11.54( 92.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0417 0.2792 0.0000 0.4898 0.8248 0.0000 0.0000 23. (0.00000) RY*( 9) N 1 s( 20.43%)p 0.00( 0.06%)d 3.89( 79.51%) 24. (0.00070) RY*( 1) I 2 s( 8.12%)p11.32( 91.88%) -0.0062 0.2848 -0.0460 -0.8030 0.0384 0.5201 0.0000 0.0000 25. (0.00052) RY*( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0118 0.9999 26. (0.00026) RY*( 3) I 2 s( 17.11%)p 4.85( 82.89%) -0.0005 0.4136 -0.0073 0.5938 -0.0065 0.6901 0.0000 0.0000 27. (0.00001) RY*( 4) I 2 s( 74.76%)p 0.34( 25.24%) 28. (0.00070) RY*( 1) I 3 s( 8.15%)p11.27( 91.85%) -0.0062 0.2854 0.0008 -0.0891 -0.0337 -0.5769 0.0496 0.7577 29. (0.00052) RY*( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.0055 -0.4703 -0.0085 0.7279 -0.0060 0.4989 30. (0.00026) RY*( 3) I 3 s( 17.12%)p 4.84( 82.88%) -0.0004 0.4137 -0.0085 0.8030 -0.0046 0.3686 -0.0014 0.2191 31. (0.00001) RY*( 4) I 3 s( 74.71%)p 0.34( 25.29%) 32. (0.00070) RY*( 1) I 4 s( 8.15%)p11.27( 91.85%) -0.0062 0.2854 0.0008 -0.0891 -0.0337 -0.5769 -0.0496 -0.7577 33. (0.00052) RY*( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.0055 -0.4703 -0.0085 0.7279 0.0060 -0.4989 34. (0.00026) RY*( 3) I 4 s( 17.12%)p 4.84( 82.88%) -0.0004 0.4137 -0.0085 0.8030 -0.0046 0.3686 0.0014 -0.2191 35. (0.00001) RY*( 4) I 4 s( 74.71%)p 0.34( 25.29%) 36. (0.06229) BD*( 1) N 1 - I 2 ( 37.17%) 0.6097* N 1 s( 6.89%)p13.49( 92.98%)d 0.02( 0.12%) 0.0000 0.2623 0.0104 -0.8757 0.0000 0.4038 -0.0028 0.0000 0.0000 -0.0161 0.0000 0.0000 0.0260 -0.0176 ( 62.83%) -0.7926* I 2 s( 4.11%)p23.31( 95.89%) 0.2022 0.0156 0.7188 -0.0475 -0.6624 0.0330 0.0000 0.0000 37. (0.06222) BD*( 1) N 1 - I 3 ( 37.18%) 0.6097* N 1 s( 6.89%)p13.50( 92.99%)d 0.02( 0.12%) 0.0000 0.2623 0.0104 -0.2089 -0.0020 -0.6222 0.0001 0.7065 -0.0020 0.0142 -0.0138 -0.0269 -0.0103 0.0049 ( 62.82%) -0.7926* I 3 s( 4.11%)p23.32( 95.89%) 0.2022 0.0156 -0.0554 -0.0038 0.5294 -0.0344 -0.8199 0.0464 38. (0.06222) BD*( 1) N 1 - I 4 ( 37.18%) 0.6097* N 1 s( 6.89%)p13.50( 92.99%)d 0.02( 0.12%) 0.0000 0.2623 0.0104 -0.2089 -0.0020 -0.6222 0.0001 -0.7065 0.0020 0.0142 0.0138 0.0269 -0.0103 0.0049 ( 62.82%) -0.7926* I 4 s( 4.11%)p23.32( 95.89%) 0.2022 0.0156 -0.0554 -0.0038 0.5294 -0.0344 0.8199 -0.0464 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - I 2 90.0 141.0 90.0 155.4 14.4 90.0 316.8 4.2 2. BD ( 1) N 1 - I 3 34.6 270.0 43.0 251.3 14.4 147.2 96.8 4.2 3. BD ( 1) N 1 - I 4 145.4 270.0 137.0 251.3 14.4 32.8 96.8 4.2 7. LP ( 2) I 2 -- -- 0.0 0.0 -- -- -- -- 8. LP ( 3) I 2 -- -- 90.0 51.9 -- -- -- -- 10. LP ( 2) I 3 -- -- 59.9 122.9 -- -- -- -- 11. LP ( 3) I 3 -- -- 73.8 23.2 -- -- -- -- 13. LP ( 2) I 4 -- -- 120.1 122.9 -- -- -- -- 14. LP ( 3) I 4 -- -- 106.2 23.2 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 7. LP ( 2) I 2 / 37. BD*( 1) N 1 - I 3 1.11 0.20 0.013 7. LP ( 2) I 2 / 38. BD*( 1) N 1 - I 4 1.11 0.20 0.013 8. LP ( 3) I 2 / 37. BD*( 1) N 1 - I 3 2.34 0.24 0.021 8. LP ( 3) I 2 / 38. BD*( 1) N 1 - I 4 2.34 0.24 0.021 10. LP ( 2) I 3 / 36. BD*( 1) N 1 - I 2 1.10 0.20 0.013 10. LP ( 2) I 3 / 38. BD*( 1) N 1 - I 4 1.11 0.20 0.013 11. LP ( 3) I 3 / 36. BD*( 1) N 1 - I 2 2.34 0.24 0.021 11. LP ( 3) I 3 / 38. BD*( 1) N 1 - I 4 2.33 0.24 0.021 13. LP ( 2) I 4 / 36. BD*( 1) N 1 - I 2 1.10 0.20 0.013 13. LP ( 2) I 4 / 37. BD*( 1) N 1 - I 3 1.11 0.20 0.013 14. LP ( 3) I 4 / 36. BD*( 1) N 1 - I 2 2.34 0.24 0.021 14. LP ( 3) I 4 / 37. BD*( 1) N 1 - I 3 2.33 0.24 0.021 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (I3N) 1. BD ( 1) N 1 - I 2 1.99849 -0.49950 2. BD ( 1) N 1 - I 3 1.99849 -0.49947 3. BD ( 1) N 1 - I 4 1.99849 -0.49947 4. CR ( 1) N 1 1.99995 -14.38229 5. LP ( 1) N 1 1.99888 -0.67856 6. LP ( 1) I 2 1.99963 -0.61227 7. LP ( 2) I 2 1.98239 -0.29155 37(v),38(v) 8. LP ( 3) I 2 1.95443 -0.33423 37(v),38(v) 9. LP ( 1) I 3 1.99963 -0.61225 10. LP ( 2) I 3 1.98245 -0.29153 38(v),36(v) 11. LP ( 3) I 3 1.95446 -0.33425 36(v),38(v) 12. LP ( 1) I 4 1.99963 -0.61225 13. LP ( 2) I 4 1.98245 -0.29153 37(v),36(v) 14. LP ( 3) I 4 1.95446 -0.33425 36(v),37(v) 15. RY*( 1) N 1 0.00136 1.09023 16. RY*( 2) N 1 0.00104 0.98269 17. RY*( 3) N 1 0.00104 0.98253 18. RY*( 4) N 1 0.00037 1.48634 19. RY*( 5) N 1 0.00037 1.48648 20. RY*( 6) N 1 0.00031 0.68875 21. RY*( 7) N 1 0.00022 1.64396 22. RY*( 8) N 1 0.00022 1.64411 23. RY*( 9) N 1 0.00000 1.57329 24. RY*( 1) I 2 0.00070 1.51821 25. RY*( 2) I 2 0.00052 0.41285 26. RY*( 3) I 2 0.00026 1.99363 27. RY*( 4) I 2 0.00001 6.76195 28. RY*( 1) I 3 0.00070 1.52207 29. RY*( 2) I 3 0.00052 0.41282 30. RY*( 3) I 3 0.00026 1.99429 31. RY*( 4) I 3 0.00001 6.75805 32. RY*( 1) I 4 0.00070 1.52207 33. RY*( 2) I 4 0.00052 0.41282 34. RY*( 3) I 4 0.00026 1.99429 35. RY*( 4) I 4 0.00001 6.75805 36. BD*( 1) N 1 - I 2 0.06229 -0.09547 37. BD*( 1) N 1 - I 3 0.06222 -0.09548 38. BD*( 1) N 1 - I 4 0.06222 -0.09548 ------------------------------- Total Lewis 165.80386 ( 99.8818%) Valence non-Lewis 0.18672 ( 0.1125%) Rydberg non-Lewis 0.00943 ( 0.0057%) ------------------------------- Total unit 1 166.00000 (100.0000%) Charge unit 1 0.00000 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Full mass-weighted force constant matrix: Low frequencies --- -5.5587 -5.4901 -0.0003 -0.0002 0.0002 6.5130 Low frequencies --- 101.1565 101.2827 148.4562 Diagonal vibrational polarizability: 4.5967729 9.1835459 12.4857181 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- 101.1554 101.2766 148.4554 Red. masses -- 115.4278 116.4239 104.7243 Frc consts -- 0.6959 0.7036 1.3598 IR Inten -- 0.9786 1.0789 0.8840 Atom AN X Y Z X Y Z X Y Z 1 7 0.17 -0.27 0.00 0.00 0.00 -0.30 -0.38 -0.24 0.00 2 53 0.29 -0.46 0.00 0.00 0.00 0.56 -0.27 0.44 0.00 3 53 -0.15 0.24 0.47 -0.26 0.40 -0.26 0.15 -0.21 0.45 4 53 -0.15 0.24 -0.47 0.26 -0.40 -0.26 0.15 -0.21 -0.45 4 5 6 A' A' A" Frequencies -- 356.4537 466.7326 471.9841 Red. masses -- 14.8169 14.7233 14.7073 Frc consts -- 1.1092 1.8897 1.9304 IR Inten -- 1.0929 80.1031 79.9236 Atom AN X Y Z X Y Z X Y Z 1 7 0.83 0.54 0.00 -0.54 0.84 0.00 0.00 0.00 1.00 2 53 -0.05 0.01 0.00 0.05 -0.04 0.00 0.00 0.00 -0.02 3 53 -0.02 -0.03 0.03 0.00 -0.03 0.02 0.01 0.03 -0.05 4 53 -0.02 -0.03 -0.03 0.00 -0.03 -0.02 -0.01 -0.03 -0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 53 and mass 126.90040 Atom 3 has atomic number 53 and mass 126.90040 Atom 4 has atomic number 53 and mass 126.90040 Molecular mass: 394.70427 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2952.995042955.923875864.93752 X -0.54479 0.00000 0.83857 Y 0.83857 0.00000 0.54479 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02933 0.02930 0.01477 Rotational constants (GHZ): 0.61116 0.61055 0.30772 Zero-point vibrational energy 9845.6 (Joules/Mol) 2.35316 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.54 145.71 213.59 512.86 671.52 (Kelvin) 679.08 Zero-point correction= 0.003750 (Hartree/Particle) Thermal correction to Energy= 0.009543 Thermal correction to Enthalpy= 0.010487 Thermal correction to Gibbs Free Energy= -0.031460 Sum of electronic and zero-point Energies= -88.804927 Sum of electronic and thermal Energies= -88.799134 Sum of electronic and thermal Enthalpies= -88.798190 Sum of electronic and thermal Free Energies= -88.840137 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.988 15.960 88.284 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.811 Rotational 0.889 2.981 32.304 Vibrational 4.211 9.999 12.170 Vibration 1 0.604 1.948 3.432 Vibration 2 0.604 1.948 3.430 Vibration 3 0.618 1.904 2.692 Vibration 4 0.732 1.562 1.138 Vibration 5 0.824 1.324 0.747 Vibration 6 0.829 1.312 0.732 Q Log10(Q) Ln(Q) Total Bot 0.295400D+15 14.470411 33.319352 Total V=0 0.156778D+17 16.195285 37.291022 Vib (Bot) 0.374190D+00 -0.426908 -0.982993 Vib (Bot) 1 0.202838D+01 0.307149 0.707238 Vib (Bot) 2 0.202591D+01 0.306619 0.706017 Vib (Bot) 3 0.136646D+01 0.135598 0.312226 Vib (Bot) 4 0.515416D+00 -0.287842 -0.662780 Vib (Bot) 5 0.362387D+00 -0.440828 -1.015043 Vib (Bot) 6 0.356775D+00 -0.447606 -1.030650 Vib (V=0) 0.198594D+02 1.297966 2.988677 Vib (V=0) 1 0.258910D+01 0.413148 0.951309 Vib (V=0) 2 0.258669D+01 0.412745 0.950381 Vib (V=0) 3 0.195507D+01 0.291162 0.670425 Vib (V=0) 4 0.121809D+01 0.085680 0.197284 Vib (V=0) 5 0.111751D+01 0.048253 0.111107 Vib (V=0) 6 0.111424D+01 0.046978 0.108171 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308222D+09 8.488863 19.546329 Rotational 0.256127D+07 6.408456 14.756015 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000040065 0.000068159 0.000000000 2 53 0.000102082 0.000037098 0.000000000 3 53 -0.000031009 -0.000052628 0.000018794 4 53 -0.000031009 -0.000052628 -0.000018794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102082 RMS 0.000046741 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 0.07711 Y1 -0.02091 0.09557 Z1 0.00000 0.00000 0.11181 X2 -0.04952 0.02867 0.00000 0.04962 Y2 0.02079 -0.02959 0.00000 -0.04130 0.04911 Z2 0.00000 0.00000 -0.01651 0.00000 0.00000 X3 -0.01379 -0.00388 0.00749 -0.00005 0.01026 Y3 0.00006 -0.03299 0.02590 0.00632 -0.00976 Z3 0.00176 0.02230 -0.04765 -0.00643 0.00860 X4 -0.01379 -0.00388 -0.00749 -0.00005 0.01026 Y4 0.00006 -0.03299 -0.02590 0.00632 -0.00976 Z4 -0.00176 -0.02230 -0.04765 0.00643 -0.00860 Z2 X3 Y3 Z3 X4 Z2 0.01946 X3 -0.00888 0.01103 Y3 0.00820 -0.00708 0.03594 Z3 -0.00148 0.00303 -0.03250 0.07004 X4 0.00888 0.00282 0.00070 0.00164 0.01103 Y4 -0.00820 0.00070 0.00681 0.00160 -0.00708 Z4 -0.00148 -0.00164 -0.00160 -0.02091 -0.00303 Y4 Z4 Y4 0.03594 Z4 0.03250 0.07004 ITU= 0 Eigenvalues --- 0.04473 0.04520 0.06660 0.13761 0.17016 Eigenvalues --- 0.17245 Angle between quadratic step and forces= 48.89 degrees. ClnCor: largest displacement from symmetrization is 2.26D-13 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.39D-15 for atom 2. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.02434 -0.00004 0.00000 -0.00041 -0.00041 1.02393 Y1 0.66670 0.00007 0.00000 0.00061 0.00061 0.66731 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -2.18397 0.00010 0.00000 0.00011 0.00011 -2.18386 Y2 3.26284 0.00004 0.00000 0.00013 0.00013 3.26297 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 1.02434 -0.00003 0.00000 0.00015 0.00015 1.02449 Y3 -1.67545 -0.00005 0.00000 -0.00037 -0.00037 -1.67582 Z3 3.39830 0.00002 0.00000 -0.00007 -0.00007 3.39823 X4 1.02434 -0.00003 0.00000 0.00015 0.00015 1.02449 Y4 -1.67545 -0.00005 0.00000 -0.00037 -0.00037 -1.67582 Z4 -3.39830 -0.00002 0.00000 0.00007 0.00007 -3.39823 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.000606 0.001800 YES RMS Displacement 0.000273 0.001200 YES Predicted change in Energy=-5.027214D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-103-4-3\Freq\RB3LYP\Gen\I3N1\RCS-ROLE-4\09-May-2019\0\\# freq b3lyp/gen pop=nbo geom=connectivity gfinput pseudo=read\\NI3 FREQ \\0,1\N,0.542057,0.352804,0.\I,-1.155706,1.726622,0.\I,0.542057,-0.886 609,1.798303\I,0.542057,-0.886609,-1.798303\\Version=ES64L-G09RevD.01\ State=1-A'\HF=-88.808677\RMSD=1.195e-09\RMSF=4.674e-05\ZeroPoint=0.003 75\Thermal=0.0095429\Dipole=-0.4313741,-0.2803401,0.\DipoleDeriv=0.206 7426,-0.5329441,0.,-0.5327833,0.680274,0.,0.,0.,1.0260822,-0.4057514,0 .5389857,0.,0.3863959,-0.3062346,0.,0.,0.,0.0742078,0.0995044,-0.00302 08,0.028387,0.0731937,-0.1870197,0.4481794,-0.0823016,0.376367,-0.5501 45,0.0995044,-0.0030208,-0.028387,0.0731937,-0.1870197,-0.4481794,0.08 23016,-0.376367,-0.550145\Polar=37.8573099,-38.0875683,71.7443965,0.,0 .,96.4082768\PG=CS [SG(I1N1),X(I2)]\NImag=0\\0.07711102,-0.02091250,0. 09556911,0.,0.,0.11180540,-0.04952421,0.02867132,0.,0.04962381,0.02078 648,-0.02959481,0.,-0.04130278,0.04911467,0.,0.,-0.01650683,0.,0.,0.01 946305,-0.01379341,-0.00387941,0.00749498,-0.00004980,0.01025815,-0.00 888393,0.01102726,0.00006301,-0.03298715,0.02589785,0.00631573,-0.0097 5993,0.00820368,-0.00708132,0.03593750,0.00175613,0.02229640,-0.047649 29,-0.00642541,0.00860241,-0.00147811,0.00302911,-0.03250017,0.0700397 2,-0.01379341,-0.00387941,-0.00749498,-0.00004980,0.01025815,0.0088839 3,0.00281595,0.00070257,0.00164017,0.01102726,0.00006301,-0.03298715,- 0.02589785,0.00631573,-0.00975993,-0.00820368,0.00070257,0.00680958,0. 00160136,-0.00708132,0.03593750,-0.00175613,-0.02229640,-0.04764929,0. 00642541,-0.00860241,-0.00147811,-0.00164017,-0.00160136,-0.02091232,- 0.00302911,0.03250017,0.07003972\\0.00004006,-0.00006816,0.,-0.0001020 8,-0.00003710,0.,0.00003101,0.00005263,-0.00001879,0.00003101,0.000052 63,0.00001879\\\@ THE FIRST MORNING OF CREATION WROTE WHAT THE LAST DAWN OF RECKONING SHALL READ. -- OMAR KHAYYAM 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 13:13:59 2019.