Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13128. 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 16-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mz5717\Desktop\Summer_Inorganic\NI3\mz5717_ni3_freq_4. chk Default route: MaxDisk=10GB ------------------------------------------------------- #p freq b3lyp/gen 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=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Thu May 16 14:19:48 2019, MaxMem= 0 cpu: 0.0 (Enter C:\G09W\l101.exe) ---------------- NI3 freq trial 4 ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.64811 I 0. 2.07679 -0.02853 I -1.79856 -1.0384 -0.02853 I 1.79856 -1.0384 -0.02853 NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 IAtWgt= 14 127 127 127 AtmWgt= 14.0030740 126.9004000 126.9004000 126.9004000 NucSpn= 2 5 5 5 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 2.0440000 -71.0000000 -71.0000000 -71.0000000 NMagM= 0.4037610 2.8132800 2.8132800 2.8132800 AtZNuc= 7.0000000 53.0000000 53.0000000 53.0000000 Leave Link 101 at Thu May 16 14:19:48 2019, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l103.exe) 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 Leave Link 103 at Thu May 16 14:19:49 2019, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.648110 2 53 0 0.000000 2.076793 -0.028533 3 53 0 -1.798555 -1.038396 -0.028533 4 53 0 1.798555 -1.038396 -0.028533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.184242 0.000000 3 I 2.184242 3.597110 0.000000 4 I 2.184242 3.597110 3.597110 0.000000 Stoichiometry I3N Framework group C3V[C3(N),3SGV(I)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.648110 2 53 0 0.000000 2.076793 -0.028533 3 53 0 -1.798555 -1.038396 -0.028533 4 53 0 1.798555 -1.038396 -0.028533 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6109670 0.6109670 0.3077844 Leave Link 202 at Thu May 16 14:19:49 2019, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l301.exe) General basis read from cards: (5D, 7F) Centers: 1 6-31G(d,p) **** Centers: 2 3 4 LanL2DZ **** ====================================================================================================== 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 ====================================================================================================== Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 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 57.2391758733 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. Leave Link 301 at Thu May 16 14:19:50 2019, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 8.47D-02 NBF= 24 14 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 24 14 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 39 39 39 39 39 MxSgAt= 4 MxSgA2= 4. Leave Link 302 at Thu May 16 14:19:51 2019, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 16 14:19:52 2019, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l401.exe) 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. 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. Harris En= -88.6216653328475 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state of the initial guess is 1-A1. Leave Link 401 at Thu May 16 14:19:53 2019, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in symmetry-blocked form, NReq=1161146. IVT= 23843 IEndB= 23843 NGot= 805306368 MDV= 805141815 LenX= 805141815 LenY= 805139853 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: 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. E= -88.7969967714332 DIIS: error= 1.17D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -88.7969967714332 IErMin= 1 ErrMin= 1.17D-02 ErrMax= 1.17D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-02 BMatP= 1.10D-02 IDIUse=3 WtCom= 8.83D-01 WtEn= 1.17D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.071 Goal= None Shift= 0.000 GapD= 0.071 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=7.74D-03 MaxDP=7.33D-02 OVMax= 1.13D-01 Cycle 2 Pass 0 IDiag 1: E= -88.7996171016410 Delta-E= -0.002620330208 Rises=F Damp=T DIIS: error= 6.78D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -88.7996171016410 IErMin= 2 ErrMin= 6.78D-03 ErrMax= 6.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-03 BMatP= 1.10D-02 IDIUse=3 WtCom= 9.32D-01 WtEn= 6.78D-02 Coeff-Com: -0.101D+00 0.110D+01 Coeff-En: 0.241D+00 0.759D+00 Coeff: -0.781D-01 0.108D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.50D-03 MaxDP=2.61D-02 DE=-2.62D-03 OVMax= 1.23D-01 Cycle 3 Pass 0 IDiag 1: E= -88.8040945073484 Delta-E= -0.004477405707 Rises=F Damp=F DIIS: error= 8.06D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -88.8040945073484 IErMin= 2 ErrMin= 6.78D-03 ErrMax= 8.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-03 BMatP= 3.00D-03 IDIUse=3 WtCom= 1.00D-01 WtEn= 9.00D-01 Coeff-Com: -0.412D+00 0.822D+00 0.590D+00 Coeff-En: 0.000D+00 0.973D-01 0.903D+00 Coeff: -0.413D-01 0.170D+00 0.871D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=5.32D-03 MaxDP=6.59D-02 DE=-4.48D-03 OVMax= 8.50D-02 Cycle 4 Pass 0 IDiag 1: E= -88.7761054792156 Delta-E= 0.027989028133 Rises=F Damp=F DIIS: error= 2.39D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -88.8040945073484 IErMin= 2 ErrMin= 6.78D-03 ErrMax= 2.39D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-02 BMatP= 3.00D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.803D+00 0.197D+00 Coeff: 0.000D+00 0.000D+00 0.803D+00 0.197D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=2.62D-03 MaxDP=3.21D-02 DE= 2.80D-02 OVMax= 4.22D-02 Cycle 5 Pass 0 IDiag 1: E= -88.8054301654407 Delta-E= -0.029324686225 Rises=F Damp=F DIIS: error= 7.19D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -88.8054301654407 IErMin= 2 ErrMin= 6.78D-03 ErrMax= 7.19D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-03 BMatP= 3.00D-03 IDIUse=3 WtCom= 9.28D-01 WtEn= 7.19D-02 Coeff-Com: 0.735D-01-0.102D+00 0.290D+00-0.127D+00 0.866D+00 Coeff-En: 0.000D+00 0.000D+00 0.439D+00 0.000D+00 0.561D+00 Coeff: 0.682D-01-0.951D-01 0.301D+00-0.118D+00 0.844D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.16D-03 MaxDP=1.41D-02 DE=-2.93D-02 OVMax= 1.86D-02 Cycle 6 Pass 0 IDiag 1: E= -88.8083983450344 Delta-E= -0.002968179594 Rises=F Damp=F DIIS: error= 3.57D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -88.8083983450344 IErMin= 6 ErrMin= 3.57D-05 ErrMax= 3.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-08 BMatP= 2.88D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-01 0.272D-01-0.334D-01 0.143D-01-0.115D+00 0.113D+01 Coeff: -0.204D-01 0.272D-01-0.334D-01 0.143D-01-0.115D+00 0.113D+01 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=4.38D-05 MaxDP=4.28D-04 DE=-2.97D-03 OVMax= 1.24D-03 Cycle 7 Pass 0 IDiag 1: E= -88.8083987219956 Delta-E= -0.000000376961 Rises=F Damp=F DIIS: error= 3.32D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -88.8083987219956 IErMin= 7 ErrMin= 3.32D-05 ErrMax= 3.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-08 BMatP= 8.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.399D-02-0.544D-02-0.361D-02 0.178D-02-0.102D-01-0.310D+00 Coeff-Com: 0.132D+01 Coeff: 0.399D-02-0.544D-02-0.361D-02 0.178D-02-0.102D-01-0.310D+00 Coeff: 0.132D+01 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.37D-05 MaxDP=8.27D-05 DE=-3.77D-07 OVMax= 3.62D-04 Cycle 8 Pass 0 IDiag 1: E= -88.8083988034558 Delta-E= -0.000000081460 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -88.8083988034558 IErMin= 8 ErrMin= 1.08D-06 ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-11 BMatP= 5.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.448D-03-0.569D-03 0.696D-03-0.384D-03 0.259D-02-0.306D-01 Coeff-Com: 0.470D-01 0.981D+00 Coeff: 0.448D-03-0.569D-03 0.696D-03-0.384D-03 0.259D-02-0.306D-01 Coeff: 0.470D-01 0.981D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=9.61D-07 MaxDP=8.10D-06 DE=-8.15D-08 OVMax= 2.82D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 9 Pass 1 IDiag 1: E= -88.8085884062259 Delta-E= -0.000189602770 Rises=F Damp=F DIIS: error= 2.23D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -88.8085884062259 IErMin= 1 ErrMin= 2.23D-05 ErrMax= 2.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-08 BMatP= 1.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=9.61D-07 MaxDP=8.10D-06 DE=-1.90D-04 OVMax= 1.05D-04 Cycle 10 Pass 1 IDiag 1: E= -88.8085884480161 Delta-E= -0.000000041790 Rises=F Damp=F DIIS: error= 4.97D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -88.8085884480161 IErMin= 2 ErrMin= 4.97D-06 ErrMax= 4.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-09 BMatP= 1.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D+00 0.807D+00 Coeff: 0.193D+00 0.807D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=3.06D-06 MaxDP=2.61D-05 DE=-4.18D-08 OVMax= 5.30D-05 Cycle 11 Pass 1 IDiag 1: E= -88.8085884476722 Delta-E= 0.000000000344 Rises=F Damp=F DIIS: error= 8.16D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -88.8085884480161 IErMin= 2 ErrMin= 4.97D-06 ErrMax= 8.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-09 BMatP= 1.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D+00 0.604D+00 0.282D+00 Coeff: 0.114D+00 0.604D+00 0.282D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=1.94D-05 DE= 3.44D-10 OVMax= 2.51D-05 Cycle 12 Pass 1 IDiag 1: E= -88.8085884510103 Delta-E= -0.000000003338 Rises=F Damp=F DIIS: error= 2.11D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -88.8085884510103 IErMin= 4 ErrMin= 2.11D-06 ErrMax= 2.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-10 BMatP= 1.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-01 0.664D-01 0.213D+00 0.732D+00 Coeff: -0.108D-01 0.664D-01 0.213D+00 0.732D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=6.59D-07 MaxDP=6.82D-06 DE=-3.34D-09 OVMax= 1.52D-05 Cycle 13 Pass 1 IDiag 1: E= -88.8085884513288 Delta-E= -0.000000000319 Rises=F Damp=F DIIS: error= 5.46D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -88.8085884513288 IErMin= 5 ErrMin= 5.46D-07 ErrMax= 5.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-11 BMatP= 2.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.335D-02-0.517D-04-0.201D-01 0.142D+00 0.882D+00 Coeff: -0.335D-02-0.517D-04-0.201D-01 0.142D+00 0.882D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=9.61D-08 MaxDP=7.11D-07 DE=-3.19D-10 OVMax= 1.78D-06 Cycle 14 Pass 1 IDiag 1: E= -88.8085884513474 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 1.08D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -88.8085884513474 IErMin= 6 ErrMin= 1.08D-07 ErrMax= 1.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-13 BMatP= 1.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-02-0.298D-02-0.248D-01-0.525D-01-0.650D-01 0.114D+01 Coeff: 0.137D-02-0.298D-02-0.248D-01-0.525D-01-0.650D-01 0.114D+01 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=5.26D-08 MaxDP=3.11D-07 DE=-1.86D-11 OVMax= 1.49D-06 Cycle 15 Pass 1 IDiag 1: E= -88.8085884513475 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.02D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -88.8085884513475 IErMin= 7 ErrMin= 2.02D-08 ErrMax= 2.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-14 BMatP= 6.12D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-04 0.386D-03 0.129D-02 0.574D-03-0.242D-01-0.175D+00 Coeff-Com: 0.120D+01 Coeff: -0.175D-04 0.386D-03 0.129D-02 0.574D-03-0.242D-01-0.175D+00 Coeff: 0.120D+01 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=7.55D-08 DE=-1.42D-13 OVMax= 3.23D-07 Cycle 16 Pass 1 IDiag 1: E= -88.8085884513468 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.20D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -88.8085884513475 IErMin= 8 ErrMin= 1.20D-09 ErrMax= 1.20D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-17 BMatP= 2.02D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.215D-04 0.127D-03 0.424D-03 0.116D-02-0.113D-02-0.392D-01 Coeff-Com: 0.152D+00 0.887D+00 Coeff: -0.215D-04 0.127D-03 0.424D-03 0.116D-02-0.113D-02-0.392D-01 Coeff: 0.152D+00 0.887D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=3.13D-10 MaxDP=2.38D-09 DE= 7.67D-13 OVMax= 5.39D-09 SCF Done: E(RB3LYP) = -88.8085884513 A.U. after 16 cycles NFock= 16 Conv=0.31D-09 -V/T= 2.3932 KE= 6.374255334204D+01 PE=-3.074038752004D+02 EE= 9.761355753371D+01 Leave Link 502 at Thu May 16 14:19:56 2019, MaxMem= 805306368 cpu: 2.0 (Enter C:\G09W\l801.exe) 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 0.88693655D-01 Leave Link 801 at Thu May 16 14:19:57 2019, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l1101.exe) Using compressed storage, NAtomX= 4. Will process 5 centers per pass. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Thu May 16 14:19:58 2019, MaxMem= 805306368 cpu: 1.0 (Enter C:\G09W\l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu May 16 14:19:58 2019, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 4. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 805306232. G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Leave Link 1110 at Thu May 16 14:19:59 2019, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=1111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 805306286 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep R1 ints in memory in symmetry-blocked form, NReq=1137127. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Solving linear equations simultaneously, MaxMat= 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. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 3.73D-15 1.11D-08 XBig12= 2.06D+02 8.45D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 3.73D-15 1.11D-08 XBig12= 2.02D+01 1.79D+00. 9 vectors produced by pass 2 Test12= 3.73D-15 1.11D-08 XBig12= 1.04D+00 4.59D-01. 9 vectors produced by pass 3 Test12= 3.73D-15 1.11D-08 XBig12= 1.85D-02 3.91D-02. 9 vectors produced by pass 4 Test12= 3.73D-15 1.11D-08 XBig12= 9.43D-05 2.58D-03. 9 vectors produced by pass 5 Test12= 3.73D-15 1.11D-08 XBig12= 1.38D-07 1.19D-04. 4 vectors produced by pass 6 Test12= 3.73D-15 1.11D-08 XBig12= 3.54D-10 8.27D-06. 3 vectors produced by pass 7 Test12= 3.73D-15 1.11D-08 XBig12= 1.06D-12 3.25D-07. 1 vectors produced by pass 8 Test12= 3.73D-15 1.11D-08 XBig12= 2.64D-15 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 62 with 9 vectors. FullF1: Do perturbations 1 to 9. Isotropic polarizability for W= 0.000000 68.66 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. Leave Link 1002 at Thu May 16 14:20:02 2019, MaxMem= 805306368 cpu: 2.0 (Enter C:\G09W\l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.47099 -0.87754 -0.70072 -0.70072 -0.63516 Alpha occ. eigenvalues -- -0.42268 -0.42268 -0.37565 -0.30234 -0.30234 Alpha occ. eigenvalues -- -0.28097 -0.28097 -0.26773 -0.25780 Alpha virt. eigenvalues -- -0.16911 -0.09080 -0.09080 0.34123 0.34670 Alpha virt. eigenvalues -- 0.34670 0.36520 0.36520 0.36906 0.40341 Alpha virt. eigenvalues -- 0.40341 0.44572 0.69017 0.78031 0.78031 Alpha virt. eigenvalues -- 0.99428 1.62994 1.62994 1.67661 1.70541 Alpha virt. eigenvalues -- 1.70541 8.59275 10.07864 10.07864 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.534770 0.076265 0.076265 0.076265 2 I 0.076265 6.778368 -0.054577 -0.054577 3 I 0.076265 -0.054577 6.778368 -0.054577 4 I 0.076265 -0.054577 -0.054577 6.778368 Mulliken charges: 1 1 N -0.763563 2 I 0.254521 3 I 0.254521 4 I 0.254521 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.763563 2 I 0.254521 3 I 0.254521 4 I 0.254521 APT charges: 1 1 N 0.637306 2 I -0.212477 3 I -0.212446 4 I -0.212446 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.637306 2 I -0.212477 3 I -0.212446 4 I -0.212446 Electronic spatial extent (au): = 476.4550 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3092 Tot= 1.3092 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5790 YY= -61.5790 ZZ= -68.4378 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2863 YY= 2.2863 ZZ= -4.5725 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 17.0224 ZZZ= -7.7762 XYY= 0.0000 XXY= -17.0224 XXZ= -7.7355 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7355 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -805.0296 YYYY= -805.0296 ZZZZ= -131.6334 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -10.0166 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -268.3432 XXZZ= -171.5844 YYZZ= -171.5844 XXYZ= 10.0166 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.723917587330D+01 E-N=-3.074038751043D+02 KE= 6.374255334204D+01 Symmetry A' KE= 5.774059342118D+01 Symmetry A" KE= 6.001959920858D+00 Exact polarizability: 96.425 0.000 96.426 0.000 -0.001 13.139 Approx polarizability: 154.941 0.000 154.941 0.000 0.000 26.523 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu May 16 14:20:03 2019, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Thu May 16 14:20:05 2019, MaxMem= 805306368 cpu: 1.0 (Enter C:\G09W\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 16 14:20:05 2019, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Leave Link 703 at Thu May 16 14:20:07 2019, MaxMem= 805306368 cpu: 1.0 (Enter C:\G09W\l716.exe) Dipole =-2.28705943D-14 4.68514116D-14-5.15086061D-01 Polarizability= 9.64251050D+01 1.24410615D-08 9.64257207D+01 -6.91141011D-09-1.40270719D-03 1.31387019D+01 Full mass-weighted force constant matrix: Low frequencies --- -12.3847 -12.3783 -5.6131 -0.0040 0.0194 0.0711 Low frequencies --- 100.9307 100.9314 147.2333 Diagonal vibrational polarizability: 12.6067822 12.6094481 1.3379040 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 -- 100.9306 100.9314 147.2333 Red. masses -- 115.8900 115.8906 103.2302 Frc consts -- 0.6956 0.6956 1.3185 IR Inten -- 1.0251 1.0245 0.8947 Atom AN X Y Z X Y Z X Y Z 1 7 -0.31 0.00 0.00 0.00 0.31 0.00 0.00 0.00 0.46 2 53 0.56 0.00 0.00 0.00 0.54 0.01 0.00 -0.51 -0.02 3 53 -0.26 -0.47 0.01 0.47 -0.29 0.00 0.44 0.26 -0.02 4 53 -0.26 0.47 -0.01 -0.47 -0.29 0.00 -0.44 0.26 -0.02 4 5 6 A1 E E Frequencies -- 356.3707 466.0255 466.0259 Red. masses -- 14.8474 14.7162 14.7162 Frc consts -- 1.1110 1.8831 1.8831 IR Inten -- 1.0720 79.8851 79.9193 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 2 53 0.00 0.03 -0.04 -0.01 0.00 0.00 0.00 -0.06 0.02 3 53 -0.03 -0.02 -0.04 -0.05 -0.02 -0.02 -0.02 -0.03 -0.01 4 53 0.03 -0.02 -0.04 -0.05 0.02 0.02 0.02 -0.03 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 53 and mass 126.90040 Atom 3 has atomic number 53 and mass 126.90040 Atom 4 has atomic number 53 and mass 126.90040 Molecular mass: 394.70427 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2953.909302953.909305863.65315 X -0.56812 0.82295 0.00000 Y 0.82295 0.56812 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02932 0.02932 0.01477 Rotational constants (GHZ): 0.61097 0.61097 0.30778 Zero-point vibrational energy 9794.5 (Joules/Mol) 2.34095 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.22 145.22 211.84 512.74 670.51 (Kelvin) 670.51 Zero-point correction= 0.003731 (Hartree/Particle) Thermal correction to Energy= 0.009532 Thermal correction to Enthalpy= 0.010476 Thermal correction to Gibbs Free Energy= -0.030455 Sum of electronic and zero-point Energies= -88.804858 Sum of electronic and thermal Energies= -88.799056 Sum of electronic and thermal Enthalpies= -88.798112 Sum of electronic and thermal Free Energies= -88.839043 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.982 15.977 86.147 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.811 Rotational 0.889 2.981 30.120 Vibrational 4.204 10.015 12.216 Vibration 1 0.604 1.948 3.436 Vibration 2 0.604 1.948 3.436 Vibration 3 0.617 1.906 2.708 Vibration 4 0.732 1.562 1.138 Vibration 5 0.823 1.325 0.749 Vibration 6 0.823 1.325 0.749 Q Log10(Q) Ln(Q) Total Bot 0.101890D+15 14.008133 32.254918 Total V=0 0.529734D+16 15.724058 36.205981 Vib (Bot) 0.387314D+00 -0.411937 -0.948519 Vib (Bot) 1 0.203299D+01 0.308135 0.709506 Vib (Bot) 2 0.203297D+01 0.308131 0.709499 Vib (Bot) 3 0.137829D+01 0.139339 0.320840 Vib (Bot) 4 0.515565D+00 -0.287717 -0.662493 Vib (Bot) 5 0.363152D+00 -0.439912 -1.012935 Vib (Bot) 6 0.363151D+00 -0.439913 -1.012936 Vib (V=0) 0.201367D+02 1.303988 3.002544 Vib (V=0) 1 0.259357D+01 0.413898 0.953035 Vib (V=0) 2 0.259356D+01 0.413896 0.953030 Vib (V=0) 3 0.196618D+01 0.293622 0.676090 Vib (V=0) 4 0.121820D+01 0.085717 0.197372 Vib (V=0) 5 0.111796D+01 0.048428 0.111509 Vib (V=0) 6 0.111796D+01 0.048428 0.111509 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308222D+09 8.488863 19.546329 Rotational 0.853506D+06 5.931206 13.657108 NI3 freq trial 4 IR Spectrum 4 3 1 1 6 5 4 0 6 6 7 1 X X X X X X X X X X X X X X X X X X X X X X X ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000013421 2 53 0.000000000 -0.000088118 -0.000004474 3 53 0.000076312 0.000044059 -0.000004474 4 53 -0.000076312 0.000044059 -0.000004474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088118 RMS 0.000044285 Z-matrix is all fixed cartesians, so copy forces. Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.108862D+00 2 0.000000D+00 0.108862D+00 3 0.000000D+00 0.720105D-05 0.633261D-01 4 -0.157190D-01 0.000000D+00 0.000000D+00 0.187224D-01 5 0.000000D+00 -0.568505D-01 0.161152D-01 0.000000D+00 0.858616D-01 6 0.000000D+00 0.239728D-01 -0.211043D-01 0.000000D+00 -0.179118D-01 7 -0.465695D-01 -0.178094D-01 -0.139570D-01 -0.149987D-02 -0.107670D-01 8 -0.178082D-01 -0.260038D-01 -0.805938D-02 -0.117627D-01 -0.145074D-01 9 -0.207610D-01 -0.119882D-01 -0.211076D-01 0.298025D-02 0.898213D-03 10 -0.465695D-01 0.178094D-01 0.139570D-01 -0.149987D-02 0.107670D-01 11 0.178082D-01 -0.260038D-01 -0.805938D-02 0.117627D-01 -0.145074D-01 12 0.207610D-01 -0.119882D-01 -0.211076D-01 -0.298025D-02 0.898214D-03 6 7 8 9 10 6 0.118196D-01 7 0.712249D-03 0.690768D-01 8 -0.303008D-02 0.290721D-01 0.355072D-01 9 0.464236D-02 0.155121D-01 0.895590D-02 0.118196D-01 10 -0.712249D-03 -0.210111D-01 0.497865D-03 0.226800D-02 0.690768D-01 11 -0.303008D-02 -0.497862D-03 0.500389D-02 0.213187D-02 -0.290721D-01 12 0.464236D-02 -0.226800D-02 0.213187D-02 0.464236D-02 -0.155121D-01 11 12 11 0.355072D-01 12 0.895590D-02 0.118196D-01 Leave Link 716 at Thu May 16 14:20:08 2019, MaxMem= 805306368 cpu: 1.0 (Enter C:\G09W\l103.exe) 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 0.10886 Y1 0.00000 0.10886 Z1 0.00000 0.00001 0.06333 X2 -0.01572 0.00000 0.00000 0.01872 Y2 0.00000 -0.05685 0.01612 0.00000 0.08586 Z2 0.00000 0.02397 -0.02110 0.00000 -0.01791 X3 -0.04657 -0.01781 -0.01396 -0.00150 -0.01077 Y3 -0.01781 -0.02600 -0.00806 -0.01176 -0.01451 Z3 -0.02076 -0.01199 -0.02111 0.00298 0.00090 X4 -0.04657 0.01781 0.01396 -0.00150 0.01077 Y4 0.01781 -0.02600 -0.00806 0.01176 -0.01451 Z4 0.02076 -0.01199 -0.02111 -0.00298 0.00090 Z2 X3 Y3 Z3 X4 Z2 0.01182 X3 0.00071 0.06908 Y3 -0.00303 0.02907 0.03551 Z3 0.00464 0.01551 0.00896 0.01182 X4 -0.00071 -0.02101 0.00050 0.00227 0.06908 Y4 -0.00303 -0.00050 0.00500 0.00213 -0.02907 Z4 0.00464 -0.00227 0.00213 0.00464 -0.01551 Y4 Z4 Y4 0.03551 Z4 0.00896 0.01182 ITU= 0 Eigenvalues --- 0.04469 0.04469 0.06515 0.13830 0.16950 Eigenvalues --- 0.16950 Angle between quadratic step and forces= 21.01 degrees. ClnCor: largest displacement from symmetrization is 3.91D-08 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.97D-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 1.22475 0.00001 0.00000 0.00065 0.00065 1.22540 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.92457 -0.00009 0.00000 -0.00086 -0.00086 3.92371 Z2 -0.05392 0.00000 0.00000 -0.00022 -0.00022 -0.05414 X3 -3.39878 0.00008 0.00000 0.00074 0.00074 -3.39803 Y3 -1.96228 0.00004 0.00000 0.00043 0.00043 -1.96186 Z3 -0.05392 0.00000 0.00000 -0.00022 -0.00022 -0.05414 X4 3.39878 -0.00008 0.00000 -0.00074 -0.00074 3.39803 Y4 -1.96228 0.00004 0.00000 0.00043 0.00043 -1.96186 Z4 -0.05392 0.00000 0.00000 -0.00022 -0.00022 -0.05414 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.000858 0.001800 YES RMS Displacement 0.000481 0.001200 YES Predicted change in Energy=-1.191918D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 16 14:20:08 2019, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l9999.exe) 1|1| IMPERIAL COLLEGE-SKCH-135-041|Freq|RB3LYP|Gen|I3N1|MZ5717|16-May- 2019|0||#p freq b3lyp/gen geom=connectivity gfinput pseudo=read||NI3 f req trial 4||0,1|N,0.,0.0000003193,0.64811|I,0.0000001282,2.076793,-0. 028533|I,-1.798555284,-1.0383959101,-0.028533|I,1.7985551558,-1.038396 1321,-0.028533||Version=EM64W-G09RevD.01|State=1-A1|HF=-88.8085885|RMS D=3.125e-010|RMSF=4.429e-005|ZeroPoint=0.0037305|Thermal=0.0095322|Dip ole=0.,0.,-0.5150861|DipoleDeriv=1.0254324,0.,0.,0.,1.0256649,-0.00003 42,0.,-0.0002028,-0.1391799,0.074264,0.,0.,0.,-0.7580554,0.1570817,0., 0.3100336,0.0463603,-0.5499119,-0.360369,-0.1360256,-0.3604443,-0.1338 103,-0.0785323,-0.268458,-0.1549661,0.046385,-0.5499118,0.3603691,0.13 60256,0.3604443,-0.1338104,-0.0785323,0.268458,-0.1549661,0.046385|Pol ar=96.425105,0.,96.4257207,0.,-0.0014027,13.1387019|PG=C03V [C3(N1),3S GV(I1)]|NImag=0||0.10886189,0.,0.10886209,0.,0.00000720,0.06332605,-0. 01571899,0.,0.,0.01872244,0.,-0.05685052,0.01611516,0.,0.08586159,0.,0 .02397279,-0.02110427,0.,-0.01791180,0.01181956,-0.04656955,-0.0178093 6,-0.01395697,-0.00149987,-0.01076697,0.00071225,0.06907680,-0.0178081 8,-0.02600383,-0.00805938,-0.01176270,-0.01450738,-0.00303008,0.029072 10,0.03550722,-0.02076103,-0.01198819,-0.02110758,0.00298025,0.0008982 1,0.00464236,0.01551207,0.00895590,0.01181956,-0.04656954,0.01780937,0 .01395697,-0.00149987,0.01076697,-0.00071225,-0.02101114,0.00049786,0. 00226800,0.06907680,0.01780819,-0.02600383,-0.00805938,0.01176270,-0.0 1450739,-0.00303008,-0.00049786,0.00500389,0.00213187,-0.02907211,0.03 550723,0.02076103,-0.01198820,-0.02110758,-0.00298025,0.00089821,0.004 64236,-0.00226800,0.00213187,0.00464236,-0.01551207,0.00895590,0.01181 956||0.,0.,-0.00001342,0.,0.00008812,0.00000447,-0.00007631,-0.0000440 6,0.00000447,0.00007631,-0.00004406,0.00000447|||@ ... I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 14:20:09 2019.