Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12692. 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 14-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jh3416\2ND YEAR\LABS\COMPUTATIONAL\New folder\JH3416_N I3_OPTv3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput integral=grid=ultrafine pseu do=read ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,75=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- NI3 OPTMISATION --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.11923 I -1.6185 -0.93444 -0.67333 I 0. 1.86889 -0.67333 I 1.6185 -0.93444 -0.67333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.03 estimate D2E/DX2 ! ! R2 R(1,3) 2.03 estimate D2E/DX2 ! ! R3 R(1,4) 2.03 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.7446 estimate D2E/DX2 ! ! A2 A(2,1,4) 105.7445 estimate D2E/DX2 ! ! A3 A(3,1,4) 105.7446 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 111.8637 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.119234 2 53 0 -1.618502 -0.934444 -0.673334 3 53 0 0.000000 1.868886 -0.673334 4 53 0 1.618502 -0.934444 -0.673334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.030000 0.000000 3 I 2.030000 3.237007 0.000000 4 I 2.030000 3.237005 3.237007 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. 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 0.759147 0.000001 0.000000 2 53 0 -0.033422 -0.934443 1.618502 3 53 0 -0.033422 1.868887 0.000000 4 53 0 -0.033422 -0.934443 -1.618502 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7505688 0.7505677 0.3800732 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 62.3509019541 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= 7.38D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 (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=1163554. 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) = -88.7761936924 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.3832 ********************************************************************** 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 -- -14.44322 -0.94240 -0.71522 -0.71522 -0.62532 Alpha occ. eigenvalues -- -0.44590 -0.44590 -0.40896 -0.31512 -0.31512 Alpha occ. eigenvalues -- -0.27221 -0.27221 -0.25853 -0.25496 Alpha virt. eigenvalues -- -0.14331 -0.06043 -0.06043 0.32500 0.32500 Alpha virt. eigenvalues -- 0.33981 0.37706 0.37706 0.40389 0.40389 Alpha virt. eigenvalues -- 0.40915 0.43009 0.69754 0.76737 0.76737 Alpha virt. eigenvalues -- 1.07737 1.59123 1.59123 1.65847 1.73843 Alpha virt. eigenvalues -- 1.73843 8.47638 10.51382 10.51382 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.871217 0.054361 0.054356 0.054361 2 I 0.054361 6.841982 -0.120557 -0.120552 3 I 0.054356 -0.120557 6.841996 -0.120557 4 I 0.054361 -0.120552 -0.120557 6.841982 Mulliken charges: 1 1 N -1.034295 2 I 0.344767 3 I 0.344761 4 I 0.344767 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -1.034295 2 I 0.344767 3 I 0.344761 4 I 0.344767 Electronic spatial extent (au): = 420.2785 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8616 Y= 0.0000 Z= 0.0000 Tot= 1.8616 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.0394 YY= -62.7287 ZZ= -62.7287 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5405 YY= 1.7702 ZZ= 1.7703 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.0665 YYY= 13.0549 ZZZ= 0.0000 XYY= -10.9725 XXY= -0.0001 XXZ= 0.0000 XZZ= -10.9724 YZZ= -13.0556 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -136.0498 YYYY= -684.3878 ZZZZ= -684.3870 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -13.8979 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -144.6911 XXZZ= -144.6908 YYZZ= -228.1288 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 13.8980 N-N= 6.235090195411D+01 E-N=-3.176538734611D+02 KE= 6.418255083158D+01 Symmetry A' KE= 5.792812108328D+01 Symmetry A" KE= 6.254429748301D+00 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000025585 0.013143315 2 53 -0.056276946 -0.032506404 -0.004377100 3 53 0.000000000 0.064987222 -0.004389115 4 53 0.056276946 -0.032506404 -0.004377100 ------------------------------------------------------------------- Cartesian Forces: Max 0.064987222 RMS 0.032788706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061543397 RMS 0.052842161 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16708 R2 0.00000 0.16708 R3 0.00000 0.00000 0.16708 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.09754 0.16708 0.16708 0.16708 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-8.25737569D-02 EMin= 9.75359821D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.576 Iteration 1 RMS(Cart)= 0.18240987 RMS(Int)= 0.01013721 Iteration 2 RMS(Cart)= 0.00783304 RMS(Int)= 0.00766450 Iteration 3 RMS(Cart)= 0.00019574 RMS(Int)= 0.00766366 Iteration 4 RMS(Cart)= 0.00000339 RMS(Int)= 0.00766366 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00766366 ClnCor: largest displacement from symmetrization is 5.22D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.83614 0.06154 0.00000 0.14207 0.12569 3.96184 R2 3.83614 0.06154 0.00000 0.14206 0.14168 3.97783 R3 3.83614 0.06154 0.00000 0.14207 0.12569 3.96184 A1 1.84559 0.01165 0.00000 0.07648 0.07652 1.92211 A2 1.84559 0.05015 0.00000 0.10788 0.10557 1.95116 A3 1.84559 0.05021 0.00000 0.10797 0.07652 1.92211 D1 1.95239 0.05488 0.00000 0.17561 0.19035 2.14275 Item Value Threshold Converged? Maximum Force 0.061543 0.000450 NO RMS Force 0.052842 0.000300 NO Maximum Displacement 0.236295 0.001800 NO RMS Displacement 0.177069 0.001200 NO Predicted change in Energy=-3.744948D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.006004 0.016062 2 53 0 -1.735971 -0.980975 -0.640601 3 53 0 0.000000 1.993928 -0.640587 4 53 0 1.735971 -0.980975 -0.640601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.096514 0.000000 3 I 2.104975 3.444364 0.000000 4 I 2.096514 3.471942 3.444364 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 0.530593 0.338122 0.000000 2 53 0 0.530593 -0.837367 1.735971 3 53 0 -1.131265 1.630076 0.000000 4 53 0 0.530593 -0.837367 -1.735971 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6697804 0.6557600 0.3338979 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 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 59.5789346626 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= 8.06D-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. Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh3416\2ND YEAR\LABS\COMPUTATIONAL\New folder\JH3416_NI3_OPTv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.956448 0.000000 0.000000 -0.291903 Ang= -33.94 deg. 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") ExpMin= 1.05D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in symmetry-blocked form, NReq=1163554. 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) = -88.8033889930 A.U. after 15 cycles NFock= 15 Conv=0.10D-08 -V/T= 2.3890 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.002649593 0.010286712 2 53 -0.019174083 -0.012557100 -0.003753914 3 53 0.000000000 0.022464608 -0.002778885 4 53 0.019174083 -0.012557100 -0.003753914 ------------------------------------------------------------------- Cartesian Forces: Max 0.022464608 RMS 0.011916563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022891230 RMS 0.016042797 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.72D-02 DEPred=-3.74D-02 R= 7.26D-01 TightC=F SS= 1.41D+00 RLast= 3.33D-01 DXNew= 5.0454D-01 9.9842D-01 Trust test= 7.26D-01 RLast= 3.33D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18297 R2 0.01280 0.17633 R3 0.01588 0.01280 0.18297 A1 -0.01701 -0.02036 -0.01701 0.22717 A2 0.01828 0.01438 0.01828 -0.02177 0.27091 A3 0.02090 0.01821 0.02090 -0.01399 0.02450 D1 0.05052 0.05134 0.05052 0.01135 0.06164 A3 D1 A3 0.27580 D1 0.05311 0.05864 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.10033 0.16641 0.16708 0.19816 0.24900 Eigenvalues --- 0.36395 RFO step: Lambda=-3.02661964D-03 EMin= 1.00332322D-01 Quartic linear search produced a step of 0.62599. Iteration 1 RMS(Cart)= 0.10883898 RMS(Int)= 0.00479387 Iteration 2 RMS(Cart)= 0.00153530 RMS(Int)= 0.00458658 Iteration 3 RMS(Cart)= 0.00001326 RMS(Int)= 0.00458657 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00458657 ClnCor: largest displacement from symmetrization is 6.32D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96184 0.02289 0.07868 0.05716 0.15625 4.11808 R2 3.97783 0.02221 0.08869 0.05890 0.14704 4.12486 R3 3.96184 0.02289 0.07868 0.05716 0.15625 4.11808 A1 1.92211 0.00264 0.04790 0.01315 0.03634 1.95845 A2 1.95116 0.00298 0.06609 -0.06672 -0.01211 1.93905 A3 1.92211 0.00964 0.04790 -0.03520 0.03634 1.95845 D1 2.14275 0.01230 0.11916 -0.05446 0.06557 2.20831 Item Value Threshold Converged? Maximum Force 0.022891 0.000450 NO RMS Force 0.016043 0.000300 NO Maximum Displacement 0.185779 0.001800 NO RMS Displacement 0.118118 0.001200 NO Predicted change in Energy=-2.256424D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.004260 0.002453 2 53 0 -1.797004 -1.051074 -0.634681 3 53 0 0.000000 2.092238 -0.633860 4 53 0 1.797004 -1.051074 -0.634681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.179196 0.000000 3 I 2.182784 3.620723 0.000000 4 I 2.179196 3.594008 3.620723 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 0.518470 0.321477 0.000000 2 53 0 0.518470 -0.911272 1.797004 3 53 0 -1.105417 1.780085 0.000000 4 53 0 0.518470 -0.911272 -1.797004 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6125378 0.6006660 0.3052790 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 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 57.2142840450 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. Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh3416\2ND YEAR\LABS\COMPUTATIONAL\New folder\JH3416_NI3_OPTv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999694 0.000000 0.000000 0.024757 Ang= 2.84 deg. 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") ExpMin= 1.05D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in symmetry-blocked form, NReq=1163554. 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) = -88.8084701295 A.U. after 16 cycles NFock= 16 Conv=0.21D-08 -V/T= 2.3932 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 -0.000371708 0.003815266 2 53 -0.000030141 0.000980514 -0.001227452 3 53 0.000000000 -0.001589320 -0.001360362 4 53 0.000030141 0.000980514 -0.001227452 ------------------------------------------------------------------- Cartesian Forces: Max 0.003815266 RMS 0.001414475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004992777 RMS 0.002525644 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.08D-03 DEPred=-2.26D-03 R= 2.25D+00 TightC=F SS= 1.41D+00 RLast= 2.78D-01 DXNew= 8.4853D-01 8.3534D-01 Trust test= 2.25D+00 RLast= 2.78D-01 DXMaxT set to 8.35D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15603 R2 -0.00760 0.16225 R3 -0.01106 -0.00760 0.15603 A1 -0.01080 -0.01343 -0.01080 0.22936 A2 0.00660 0.00552 0.00660 -0.01902 0.26768 A3 0.00395 0.00586 0.00395 -0.00925 0.01791 D1 0.02711 0.03350 0.02711 0.01660 0.05208 A3 D1 A3 0.26562 D1 0.03858 0.03850 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09434 0.15692 0.16708 0.16913 0.24808 Eigenvalues --- 0.30233 RFO step: Lambda=-2.47259786D-04 EMin= 9.43442006D-02 Quartic linear search produced a step of -0.06967. Iteration 1 RMS(Cart)= 0.02413740 RMS(Int)= 0.00034886 Iteration 2 RMS(Cart)= 0.00033310 RMS(Int)= 0.00014718 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00014718 ClnCor: largest displacement from symmetrization is 1.35D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11808 -0.00009 -0.01089 0.01483 0.00351 4.12159 R2 4.12486 -0.00112 -0.01024 0.00940 -0.00084 4.12402 R3 4.11808 -0.00009 -0.01089 0.01483 0.00351 4.12159 A1 1.95845 -0.00133 -0.00253 -0.01671 -0.01915 1.93929 A2 1.93905 -0.00003 0.00084 -0.00130 -0.00046 1.93859 A3 1.95845 -0.00408 -0.00253 -0.01587 -0.01915 1.93929 D1 2.20831 -0.00499 -0.00457 -0.03574 -0.03999 2.16833 Item Value Threshold Converged? Maximum Force 0.004993 0.000450 NO RMS Force 0.002526 0.000300 NO Maximum Displacement 0.041907 0.001800 NO RMS Displacement 0.024436 0.001200 NO Predicted change in Energy=-1.460760D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.001222 0.024630 2 53 0 -1.798251 -1.040213 -0.641537 3 53 0 0.000000 2.076674 -0.642421 4 53 0 1.798251 -1.040213 -0.641537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.181053 0.000000 3 I 2.182340 3.598430 0.000000 4 I 2.181053 3.596503 3.598430 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 0.537371 0.344578 0.000000 2 53 0 0.537371 -0.889636 1.798251 3 53 0 -1.145714 1.733761 0.000000 4 53 0 0.537371 -0.889636 -1.798251 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6113085 0.6104425 0.3076686 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 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 57.2801773791 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. Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh3416\2ND YEAR\LABS\COMPUTATIONAL\New folder\JH3416_NI3_OPTv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 0.000000 0.000000 -0.013714 Ang= -1.57 deg. 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") ExpMin= 1.05D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in symmetry-blocked form, NReq=1163554. 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) = -88.8086485551 A.U. after 14 cycles NFock= 14 Conv=0.21D-08 -V/T= 2.3931 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000140060 0.000968386 2 53 -0.000162158 -0.000050742 -0.000342529 3 53 0.000000000 -0.000038576 -0.000283329 4 53 0.000162158 -0.000050742 -0.000342529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000968386 RMS 0.000333110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000908552 RMS 0.000471537 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.78D-04 DEPred=-1.46D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 4.86D-02 DXNew= 1.4049D+00 1.4568D-01 Trust test= 1.22D+00 RLast= 4.86D-02 DXMaxT set to 8.35D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15529 R2 -0.00825 0.16133 R3 -0.01179 -0.00825 0.15529 A1 -0.01038 -0.02407 -0.01038 0.15415 A2 0.00764 -0.00360 0.00764 -0.05824 0.25486 A3 0.00289 -0.00324 0.00289 -0.09553 -0.03134 D1 0.02507 0.03770 0.02507 0.00201 0.03092 A3 D1 A3 0.18045 D1 0.04693 0.08196 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08357 0.15039 0.16708 0.16771 0.24462 Eigenvalues --- 0.29530 RFO step: Lambda=-3.93830417D-06 EMin= 8.35693814D-02 Quartic linear search produced a step of 0.20400. Iteration 1 RMS(Cart)= 0.00519990 RMS(Int)= 0.00005132 Iteration 2 RMS(Cart)= 0.00002296 RMS(Int)= 0.00004757 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004757 ClnCor: largest displacement from symmetrization is 6.49D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12159 0.00026 0.00072 0.00284 0.00354 4.12513 R2 4.12402 0.00005 -0.00017 0.00242 0.00225 4.12627 R3 4.12159 0.00026 0.00072 0.00284 0.00354 4.12513 A1 1.93929 -0.00010 -0.00391 0.00009 -0.00389 1.93541 A2 1.93859 -0.00045 -0.00009 -0.00231 -0.00244 1.93615 A3 1.93929 -0.00062 -0.00391 0.00009 -0.00389 1.93541 D1 2.16833 -0.00091 -0.00816 -0.00151 -0.00959 2.15873 Item Value Threshold Converged? Maximum Force 0.000909 0.000450 NO RMS Force 0.000472 0.000300 NO Maximum Displacement 0.011388 0.001800 NO RMS Displacement 0.005214 0.001200 NO Predicted change in Energy=-7.367319D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.001517 0.030656 2 53 0 -1.798284 -1.039219 -0.643517 3 53 0 0.000000 2.075012 -0.644493 4 53 0 1.798284 -1.039219 -0.643517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.182925 0.000000 3 I 2.183528 3.596145 0.000000 4 I 2.182925 3.596569 3.596145 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 0.541956 0.351670 0.000000 2 53 0 0.541956 -0.885802 1.798284 3 53 0 -1.155492 1.725156 0.000000 4 53 0 0.541956 -0.885802 -1.798284 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6113694 0.6111787 0.3079256 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 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 57.2623401717 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. Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh3416\2ND YEAR\LABS\COMPUTATIONAL\New folder\JH3416_NI3_OPTv3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 -0.003017 Ang= -0.35 deg. 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") Keep R1 ints in memory in symmetry-blocked form, NReq=1163554. 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. 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. SCF Done: E(RB3LYP) = -88.8086557895 A.U. after 10 cycles NFock= 10 Conv=0.83D-09 -V/T= 2.3932 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000117503 0.000063972 2 53 -0.000045903 -0.000065463 -0.000039677 3 53 0.000000000 0.000013424 0.000015383 4 53 0.000045903 -0.000065463 -0.000039677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117503 RMS 0.000053424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121851 RMS 0.000066662 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.23D-06 DEPred=-7.37D-06 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 1.26D-02 DXNew= 1.4049D+00 3.7745D-02 Trust test= 9.82D-01 RLast= 1.26D-02 DXMaxT set to 8.35D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15362 R2 -0.00879 0.16045 R3 -0.01346 -0.00879 0.15362 A1 0.00404 -0.01093 0.00404 0.14468 A2 0.02113 0.00377 0.02113 -0.05403 0.26389 A3 0.01434 0.00534 0.01434 -0.10049 -0.03139 D1 0.01789 0.02806 0.01789 0.01133 0.01772 A3 D1 A3 0.18003 D1 0.05612 0.08217 ITU= 1 1 1 1 0 Eigenvalues --- 0.08000 0.15357 0.16677 0.16708 0.24892 Eigenvalues --- 0.29561 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-7.45892100D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04377 -0.04377 Iteration 1 RMS(Cart)= 0.00048240 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000059 ClnCor: largest displacement from symmetrization is 3.78D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12513 0.00008 0.00015 0.00054 0.00068 4.12581 R2 4.12627 0.00001 0.00010 0.00010 0.00020 4.12647 R3 4.12513 0.00008 0.00015 0.00054 0.00068 4.12581 A1 1.93541 0.00004 -0.00017 0.00023 0.00007 1.93547 A2 1.93615 -0.00012 -0.00011 -0.00045 -0.00056 1.93559 A3 1.93541 0.00004 -0.00017 0.00026 0.00007 1.93547 D1 2.15873 0.00000 -0.00042 0.00016 -0.00026 2.15848 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.000552 0.001800 YES RMS Displacement 0.000477 0.001200 YES Predicted change in Energy=-9.377633D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1829 -DE/DX = 0.0001 ! ! R2 R(1,3) 2.1835 -DE/DX = 0.0 ! ! R3 R(1,4) 2.1829 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 110.8906 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.9332 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 110.8906 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 123.6863 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.001517 0.030656 2 53 0 -1.798284 -1.039219 -0.643517 3 53 0 0.000000 2.075012 -0.644493 4 53 0 1.798284 -1.039219 -0.643517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.182925 0.000000 3 I 2.183528 3.596145 0.000000 4 I 2.182925 3.596569 3.596145 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 0.541956 0.351670 0.000000 2 53 0 0.541956 -0.885802 1.798284 3 53 0 -1.155492 1.725156 0.000000 4 53 0 0.541956 -0.885802 -1.798284 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6113694 0.6111787 0.3079256 ********************************************************************** 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 -- -14.47068 -0.87775 -0.70082 -0.70075 -0.63501 Alpha occ. eigenvalues -- -0.42284 -0.42278 -0.37569 -0.30234 -0.30231 Alpha occ. eigenvalues -- -0.28101 -0.28097 -0.26770 -0.25758 Alpha virt. eigenvalues -- -0.16899 -0.09055 -0.09044 0.34121 0.34670 Alpha virt. eigenvalues -- 0.34671 0.36518 0.36523 0.36905 0.40343 Alpha virt. eigenvalues -- 0.40345 0.44570 0.69018 0.78047 0.78060 Alpha virt. eigenvalues -- 0.99467 1.62986 1.62989 1.67688 1.70557 Alpha virt. eigenvalues -- 1.70567 8.59245 10.07856 10.07938 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.537536 0.075966 0.076026 0.075966 2 I 0.075966 6.777904 -0.054640 -0.054555 3 I 0.076026 -0.054640 6.778410 -0.054640 4 I 0.075966 -0.054555 -0.054640 6.777904 Mulliken charges: 1 1 N -0.765494 2 I 0.255325 3 I 0.254843 4 I 0.255325 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.765494 2 I 0.255325 3 I 0.254843 4 I 0.255325 Electronic spatial extent (au): = 476.2288 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0962 Y= -0.7151 Z= 0.0000 Tot= 1.3088 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.3996 YY= -63.6156 ZZ= -61.5655 XY= -3.1364 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5394 YY= 0.2446 ZZ= 2.2947 XY= -3.1364 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.0827 YYY= -0.0794 ZZZ= 0.0000 XYY= -9.1560 XXY= 5.9259 XXZ= 0.0000 XZZ= 2.8224 YZZ= -18.4788 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -345.4817 YYYY= -636.8183 ZZZZ= -804.6168 XXXY= 157.0198 XXXZ= 0.0000 YYYX= 146.4771 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -148.3916 XXZZ= -209.3754 YYZZ= -230.3736 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 48.2263 N-N= 5.726234017170D+01 E-N=-3.074519822642D+02 KE= 6.374461318426D+01 Symmetry A' KE= 5.774228843978D+01 Symmetry A" KE= 6.002324744484D+00 1|1| IMPERIAL COLLEGE-SKCH-135-049|FOpt|RB3LYP|Gen|I3N1|JH3416|14-May- 2019|0||# opt b3lyp/gen geom=connectivity gfinput integral=grid=ultraf ine pseudo=read||NI3 OPTMISATION||0,1|N,0.,-0.0015165223,0.0306559253| I,-1.7982843469,-1.0392185832,-0.6435173629|I,0.,2.0750115943,-0.64449 27251|I,1.7982843469,-1.0392185832,-0.6435173629||Version=EM64W-G09Rev D.01|State=1-A'|HF=-88.8086558|RMSD=8.273e-010|RMSF=5.342e-005|Dipole= 0.,-0.0009379,-0.5149369|Quadrupole=1.7060889,1.6981553,-3.4042443,0., 0.,-0.0020513|PG=CS [SG(I1N1),X(I2)]||@ FOR THE NATURE OF THE CHEMICAL BOND IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. -- BRYCE CRAWFORD, JR., 1953 Job cpu time: 0 days 0 hours 1 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 14 14:32:12 2019.