Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1032. 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 23-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\vsj17\Desktop\Chemistry\Year 2\Term 3\Computational La b Physical\Inorganic Comp Lab\vssj_ni3_pp_basis_set_opt.chk Default route: MaxDisk=10GB ----------------------------------------------------- # opt b3lyp/gen geom=connectivity pseudo=read gfinput ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 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=3/3(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=-5,82=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=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------------- NI3 pseudopotential and basis set optimisation ---------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 1.36223 -0.04644 0. I 2.03891 0.9105 -1.65749 I 2.03891 0.9105 1.65749 I 2.03887 -1.96035 0. 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) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 120.0 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 1.362229 -0.046440 0.000000 2 53 0 2.038907 0.910503 -1.657488 3 53 0 2.038907 0.910503 1.657488 4 53 0 2.038873 -1.960350 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.030000 0.000000 3 I 2.030000 3.314977 0.000000 4 I 2.030000 3.314976 3.314976 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 0.648133 2 53 0 0.000000 1.913903 -0.028534 3 53 0 1.657488 -0.956951 -0.028534 4 53 0 -1.657488 -0.956951 -0.028534 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7184365 0.7184365 0.3624043 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 61.7856693206 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 7.58D-02 NBF= 24 14 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 24 14 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ExpMin= 1.05D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1161146. 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) = -88.7874648081 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 2.3845 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (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 -- -14.43780 -0.93199 -0.71467 -0.71467 -0.62071 Alpha occ. eigenvalues -- -0.44464 -0.44464 -0.40164 -0.31024 -0.31024 Alpha occ. eigenvalues -- -0.27639 -0.27639 -0.25832 -0.24733 Alpha virt. eigenvalues -- -0.14385 -0.05632 -0.05632 0.33231 0.33231 Alpha virt. eigenvalues -- 0.33884 0.37631 0.37631 0.39693 0.40368 Alpha virt. eigenvalues -- 0.40368 0.43372 0.69526 0.77972 0.77972 Alpha virt. eigenvalues -- 1.06322 1.59786 1.59786 1.68074 1.73652 Alpha virt. eigenvalues -- 1.73652 8.47611 10.39050 10.39050 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.885677 0.052904 0.052904 0.052904 2 I 0.052904 6.796559 -0.098796 -0.098796 3 I 0.052904 -0.098796 6.796559 -0.098796 4 I 0.052904 -0.098796 -0.098796 6.796559 Mulliken charges: 1 1 N -1.044390 2 I 0.348130 3 I 0.348130 4 I 0.348130 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -1.044390 2 I 0.348130 3 I 0.348130 4 I 0.348130 Electronic spatial extent (au): = 428.1932 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.6572 Tot= 1.6572 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.9606 YY= -61.9606 ZZ= -68.3280 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1225 YY= 2.1225 ZZ= -4.2450 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.6828 ZZZ= -8.2683 XYY= 0.0000 XXY= -14.6828 XXZ= -9.1487 XZZ= 0.0000 YZZ= 0.0000 YYZ= -9.1487 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -702.6558 YYYY= -702.6558 ZZZZ= -131.3524 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -11.8464 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -234.2186 XXZZ= -150.6722 YYZZ= -150.6722 XXYZ= 11.8464 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.178566932060D+01 E-N=-3.165822328423D+02 KE= 6.413172887969D+01 Symmetry A' KE= 5.793403097130D+01 Symmetry A" KE= 6.197697908387D+00 6 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 -0.018985065 0.000000231 0.000000000 2 53 0.006328667 0.025690166 -0.044496807 3 53 0.006328667 0.025690166 0.044496807 4 53 0.006327730 -0.051380564 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.051380564 RMS 0.026458206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050551439 RMS 0.037380820 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 --- 0.07852 0.16708 0.16708 0.16708 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-4.92502989D-02 EMin= 7.85153859D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.671 Iteration 1 RMS(Cart)= 0.16640404 RMS(Int)= 0.00715453 Iteration 2 RMS(Cart)= 0.00517218 RMS(Int)= 0.00551866 Iteration 3 RMS(Cart)= 0.00009137 RMS(Int)= 0.00551836 Iteration 4 RMS(Cart)= 0.00000109 RMS(Int)= 0.00551836 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00551836 ClnCor: largest displacement from symmetrization is 2.10D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.83614 0.05055 0.00000 0.15690 0.15061 3.98675 R2 3.83614 0.05055 0.00000 0.15690 0.15061 3.98675 R3 3.83614 0.05055 0.00000 0.15690 0.15061 3.98675 A1 1.91063 0.00329 0.00000 0.06029 0.06419 1.97483 A2 1.91063 0.02305 0.00000 0.07818 0.06419 1.97483 A3 1.91063 0.02305 0.00000 0.07818 0.06419 1.97483 D1 2.09440 0.03227 0.00000 0.16958 0.18109 2.27548 Item Value Threshold Converged? Maximum Force 0.050551 0.000450 NO RMS Force 0.037381 0.000300 NO Maximum Displacement 0.225355 0.001800 NO RMS Displacement 0.163396 0.001200 NO Predicted change in Energy=-2.458703D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.447965 -0.046441 0.000000 2 53 0 2.011104 0.970130 -1.760764 3 53 0 2.011104 0.970130 1.760764 4 53 0 2.011067 -2.079603 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.109700 0.000000 3 I 2.109700 3.521529 0.000000 4 I 2.109700 3.521529 3.521529 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 0.539380 2 53 0 0.000000 2.033156 -0.023746 3 53 0 1.760764 -1.016578 -0.023746 4 53 0 -1.760764 -1.016578 -0.023746 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6387989 0.6387989 0.3211380 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 58.9616616495 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 8.22D-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\vsj17\Desktop\Chemistry\Year 2\Term 3\Computational Lab Physical\Inorganic Comp Lab\vssj_ni3_pp_basis_set_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) 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=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. Keep R1 ints in memory in symmetry-blocked form, NReq=1161146. 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) = -88.8051454526 A.U. after 15 cycles NFock= 15 Conv=0.47D-09 -V/T= 2.3901 6 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 -0.015508477 0.000000189 0.000000000 2 53 0.005169578 0.007002977 -0.012129620 3 53 0.005169578 0.007002977 0.012129620 4 53 0.005169322 -0.014006142 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.015508477 RMS 0.008704379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014877765 RMS 0.009926856 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= -1.77D-02 DEPred=-2.46D-02 R= 7.19D-01 TightC=F SS= 1.41D+00 RLast= 3.36D-01 DXNew= 5.0454D-01 1.0094D+00 Trust test= 7.19D-01 RLast= 3.36D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.17218 R2 0.00510 0.17218 R3 0.00510 0.00510 0.17218 A1 -0.02317 -0.02317 -0.02317 0.23272 A2 0.00658 0.00658 0.00658 -0.01446 0.25655 A3 0.00658 0.00658 0.00658 -0.01446 0.00655 D1 0.04886 0.04886 0.04886 0.00424 0.03455 A3 D1 A3 0.25655 D1 0.03455 0.05280 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07628 0.16708 0.16708 0.19055 0.25000 Eigenvalues --- 0.30394 RFO step: Lambda=-4.35751956D-03 EMin= 7.62808069D-02 Quartic linear search produced a step of 0.31561. Iteration 1 RMS(Cart)= 0.07813515 RMS(Int)= 0.00391497 Iteration 2 RMS(Cart)= 0.00311542 RMS(Int)= 0.00319272 Iteration 3 RMS(Cart)= 0.00002219 RMS(Int)= 0.00319270 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00319270 ClnCor: largest displacement from symmetrization is 1.25D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98675 0.01488 0.04753 0.07752 0.12873 4.11548 R2 3.98675 0.01488 0.04753 0.07752 0.12873 4.11548 R3 3.98675 0.01488 0.04753 0.07752 0.12873 4.11548 A1 1.97483 -0.00009 0.02026 -0.03970 -0.03273 1.94210 A2 1.97483 -0.00214 0.02026 -0.05426 -0.03273 1.94210 A3 1.97483 -0.00214 0.02026 -0.05426 -0.03273 1.94210 D1 2.27548 -0.00408 0.05715 -0.15703 -0.09886 2.17662 Item Value Threshold Converged? Maximum Force 0.014878 0.000450 NO RMS Force 0.009927 0.000300 NO Maximum Displacement 0.135815 0.001800 NO RMS Displacement 0.079225 0.001200 NO Predicted change in Energy=-2.625839D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.376095 -0.046440 0.000000 2 53 0 2.034686 0.991480 -1.797744 3 53 0 2.034686 0.991480 1.797744 4 53 0 2.034648 -2.122304 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.177821 0.000000 3 I 2.177821 3.595488 0.000000 4 I 2.177821 3.595488 3.595488 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 0.630807 2 53 0 0.000000 2.075856 -0.027771 3 53 0 1.797744 -1.037928 -0.027771 4 53 0 -1.797744 -1.037928 -0.027771 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6117556 0.6117556 0.3080623 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 57.3539426871 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 8.46D-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\vsj17\Desktop\Chemistry\Year 2\Term 3\Computational Lab Physical\Inorganic Comp Lab\vssj_ni3_pp_basis_set_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) 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=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. Keep R1 ints in memory in symmetry-blocked form, NReq=1161146. 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) = -88.8085484403 A.U. after 14 cycles NFock= 14 Conv=0.84D-08 -V/T= 2.3930 6 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 -0.002229715 0.000000027 0.000000000 2 53 0.000743242 0.000334444 -0.000579289 3 53 0.000743242 0.000334444 0.000579289 4 53 0.000743230 -0.000668914 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002229715 RMS 0.000815023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001645377 RMS 0.001002508 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= -3.40D-03 DEPred=-2.63D-03 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.50D-01 DXNew= 8.4853D-01 7.5121D-01 Trust test= 1.30D+00 RLast= 2.50D-01 DXMaxT set to 7.51D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15724 R2 -0.00984 0.15724 R3 -0.00984 -0.00984 0.15724 A1 0.02228 0.02228 0.02228 0.21174 A2 0.02923 0.02923 0.02923 -0.01955 0.25754 A3 0.02923 0.02923 0.02923 -0.01955 0.00754 D1 0.01063 0.01063 0.01063 0.02977 0.04416 A3 D1 A3 0.25754 D1 0.04416 0.02701 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07864 0.16602 0.16708 0.16708 0.25000 Eigenvalues --- 0.29279 RFO step: Lambda=-2.31285114D-05 EMin= 7.86365227D-02 Quartic linear search produced a step of 0.10180. Iteration 1 RMS(Cart)= 0.01120020 RMS(Int)= 0.00022748 Iteration 2 RMS(Cart)= 0.00011554 RMS(Int)= 0.00020934 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00020934 ClnCor: largest displacement from symmetrization is 2.12D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11548 0.00086 0.01310 -0.00091 0.01214 4.12762 R2 4.11548 0.00086 0.01310 -0.00091 0.01214 4.12762 R3 4.11548 0.00086 0.01310 -0.00091 0.01214 4.12762 A1 1.94210 -0.00010 -0.00333 -0.00369 -0.00726 1.93483 A2 1.94210 -0.00102 -0.00333 -0.00365 -0.00726 1.93483 A3 1.94210 -0.00102 -0.00333 -0.00365 -0.00726 1.93483 D1 2.17662 -0.00165 -0.01006 -0.01024 -0.01996 2.15666 Item Value Threshold Converged? Maximum Force 0.001645 0.000450 NO RMS Force 0.001003 0.000300 NO Maximum Displacement 0.025593 0.001800 NO RMS Displacement 0.011234 0.001200 NO Predicted change in Energy=-3.845578D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.362552 -0.046440 0.000000 2 53 0 2.039208 0.991948 -1.798555 3 53 0 2.039208 0.991948 1.798555 4 53 0 2.039170 -2.123241 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.184242 0.000000 3 I 2.184242 3.597111 0.000000 4 I 2.184242 3.597111 3.597111 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): 0.6109669 0.6109669 0.3077844 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 57.2391687959 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 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\vsj17\Desktop\Chemistry\Year 2\Term 3\Computational Lab Physical\Inorganic Comp Lab\vssj_ni3_pp_basis_set_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) 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=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. Keep R1 ints in memory in symmetry-blocked form, NReq=1161146. 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) = -88.8085884513 A.U. after 13 cycles NFock= 13 Conv=0.35D-09 -V/T= 2.3932 6 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 -0.000013346 0.000000000 0.000000000 2 53 0.000004448 -0.000044086 0.000076360 3 53 0.000004448 -0.000044086 -0.000076360 4 53 0.000004450 0.000088172 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088172 RMS 0.000044310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101803 RMS 0.000074989 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= -4.00D-05 DEPred=-3.85D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.16D-02 DXNew= 1.2634D+00 9.4797D-02 Trust test= 1.04D+00 RLast= 3.16D-02 DXMaxT set to 7.51D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15958 R2 -0.00751 0.15958 R3 -0.00751 -0.00751 0.15958 A1 0.02213 0.02213 0.02213 0.18334 A2 0.02952 0.02952 0.02952 -0.05465 0.22519 A3 0.02952 0.02952 0.02952 -0.05465 -0.02481 D1 0.01102 0.01102 0.01102 0.01793 0.04871 A3 D1 A3 0.22519 D1 0.04871 0.05545 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07679 0.16708 0.16708 0.16894 0.25000 Eigenvalues --- 0.28984 RFO step: Lambda=-1.84811908D-07 EMin= 7.67931106D-02 Quartic linear search produced a step of 0.00038. Iteration 1 RMS(Cart)= 0.00048894 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 7.74D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12762 -0.00008 0.00000 -0.00042 -0.00042 4.12720 R2 4.12762 -0.00008 0.00000 -0.00042 -0.00042 4.12720 R3 4.12762 -0.00008 0.00000 -0.00042 -0.00042 4.12720 A1 1.93483 -0.00001 0.00000 -0.00020 -0.00020 1.93464 A2 1.93483 -0.00007 0.00000 -0.00019 -0.00020 1.93464 A3 1.93483 -0.00007 0.00000 -0.00019 -0.00020 1.93464 D1 2.15666 -0.00010 -0.00001 -0.00052 -0.00053 2.15613 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.000667 0.001800 YES RMS Displacement 0.000490 0.001200 YES Predicted change in Energy=-9.239334D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1842 -DE/DX = -0.0001 ! ! R2 R(1,3) 2.1842 -DE/DX = -0.0001 ! ! R3 R(1,4) 2.1842 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 110.8579 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.8579 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 110.8579 -DE/DX = -0.0001 ! ! D1 D(2,1,4,3) 123.5674 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.362552 -0.046440 0.000000 2 53 0 2.039208 0.991948 -1.798555 3 53 0 2.039208 0.991948 1.798555 4 53 0 2.039170 -2.123241 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.184242 0.000000 3 I 2.184242 3.597111 0.000000 4 I 2.184242 3.597111 3.597111 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): 0.6109669 0.6109669 0.3077844 ********************************************************************** 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 7.534769 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 Electronic spatial extent (au): = 476.4551 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= -805.0297 YYYY= -805.0297 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= 5.723916879590D+01 E-N=-3.074038605430D+02 KE= 6.374255275391D+01 Symmetry A' KE= 5.774059298291D+01 Symmetry A" KE= 6.001959770997D+00 1|1| IMPERIAL COLLEGE-SKCH-135-040|FOpt|RB3LYP|Gen|I3N1|VSJ17|23-May-2 019|0||# opt b3lyp/gen geom=connectivity pseudo=read gfinput||NI3 pseu dopotential and basis set optimisation||0,1|N,1.3625516459,-0.04643999 88,0.|I,2.0392077708,0.9919482008,-1.7985553725|I,2.0392077708,0.99194 82008,1.7985553725|I,2.0391698864,-2.1232410844,0.||Version=EM64W-G09R evD.01|State=1-A1|HF=-88.8085885|RMSD=3.461e-010|RMSF=4.431e-005|Dipol e=0.515086,-0.0000063,0.|Quadrupole=-3.3995595,1.6997798,1.6997798,0.0 00062,0.,0.|PG=C03V [C3(N1),3SGV(I1)]||@ ONLY THE DAY DAWNS TO WHICH YOU ARE AWAKE. -- THOREAU Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 12:03:44 2019.