Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9916. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\cmb1517\Desktop\3rdyearlab\CMB_NH3_OPT_FREQ.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt rb3lyp/gen scrf=check guess=tcheck geom=connectivity pseudo=read gfinput ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,40=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=1,70=2,71=1,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2/2; 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=1,70=5,71=1,74=-5,82=7,116=1/1,2,3; 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 Opt 223 ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.75915 I 0. 1.86889 -0.03342 I 1.6185 -0.93444 -0.03342 I -1.6185 -0.93444 -0.03342 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) 105.7446 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 0.759147 2 53 0 0.000000 1.868886 -0.033422 3 53 0 1.618503 -0.934443 -0.033422 4 53 0 -1.618503 -0.934443 -0.033422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.030000 0.000000 3 I 2.030000 3.237005 0.000000 4 I 2.030000 3.237005 3.237005 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 0.759147 2 53 0 0.000000 1.868886 -0.033422 3 53 0 1.618503 -0.934443 -0.033422 4 53 0 -1.618503 -0.934443 -0.033422 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7505685 0.7505685 0.3800733 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 62.3509116890 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= 7.38D-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. Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cmb1517\Desktop\3rdyearlab\CMB_NH3_OPT_FREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.677968 -0.200897 -0.677968 -0.200897 Ang= -94.63 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (?A) (?A) (?A) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) 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. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. 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. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. SCF Done: E(RB3LYP) = -88.7762532100 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.3832 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) 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 is 1-A1. Alpha occ. eigenvalues -- -14.44321 -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 -0.06042 -0.06042 0.32500 0.32500 Alpha virt. eigenvalues -- 0.33980 0.37706 0.37706 0.40387 0.40387 Alpha virt. eigenvalues -- 0.40916 0.43010 0.69756 0.76738 0.76738 Alpha virt. eigenvalues -- 1.07738 1.59123 1.59123 1.65848 1.73843 Alpha virt. eigenvalues -- 1.73843 8.47638 10.51383 10.51383 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.871215 0.054361 0.054361 0.054361 2 I 0.054361 6.841989 -0.120558 -0.120558 3 I 0.054361 -0.120558 6.841989 -0.120558 4 I 0.054361 -0.120558 -0.120558 6.841989 Mulliken charges: 1 1 N -1.034299 2 I 0.344766 3 I 0.344766 4 I 0.344766 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -1.034299 2 I 0.344766 3 I 0.344766 4 I 0.344766 Electronic spatial extent (au): = 420.2772 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8615 Tot= 1.8615 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.7282 YY= -62.7282 ZZ= -68.0387 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7702 YY= 1.7702 ZZ= -3.5404 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 13.0558 ZZZ= -10.0664 XYY= 0.0000 XXY= -13.0558 XXZ= -10.9721 XZZ= 0.0000 YZZ= 0.0000 YYZ= -10.9721 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -684.3818 YYYY= -684.3818 ZZZZ= -136.0470 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -13.8978 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -228.1273 XXZZ= -144.6887 YYZZ= -144.6887 XXYZ= 13.8978 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.235091168899D+01 E-N=-3.176540786680D+02 KE= 6.418260873833D+01 Symmetry A' KE= 5.792817147238D+01 Symmetry A" KE= 6.254437265948D+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 0.000000000 0.000000000 0.013566670 2 53 0.000000000 0.064961625 -0.004522223 3 53 0.056258417 -0.032480812 -0.004522223 4 53 -0.056258417 -0.032480812 -0.004522223 ------------------------------------------------------------------- Cartesian Forces: Max 0.064961625 RMS 0.032794110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061571455 RMS 0.052713134 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=-8.22492559D-02 EMin= 9.75359706D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.577 Iteration 1 RMS(Cart)= 0.18208176 RMS(Int)= 0.01004685 Iteration 2 RMS(Cart)= 0.00778095 RMS(Int)= 0.00759389 Iteration 3 RMS(Cart)= 0.00019295 RMS(Int)= 0.00759306 Iteration 4 RMS(Cart)= 0.00000331 RMS(Int)= 0.00759306 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00759306 ClnCor: largest displacement from symmetrization is 3.86D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.83614 0.06157 0.00000 0.14238 0.13125 3.96739 R2 3.83614 0.06157 0.00000 0.14238 0.13125 3.96739 R3 3.83614 0.06157 0.00000 0.14238 0.13125 3.96739 A1 1.84559 0.01156 0.00000 0.07616 0.08588 1.93147 A2 1.84559 0.04986 0.00000 0.10742 0.08588 1.93147 A3 1.84559 0.04986 0.00000 0.10742 0.08588 1.93147 D1 1.95239 0.05451 0.00000 0.17483 0.19524 2.14763 Item Value Threshold Converged? Maximum Force 0.061571 0.000450 NO RMS Force 0.052713 0.000300 NO Maximum Displacement 0.236170 0.001800 NO RMS Displacement 0.175766 0.001200 NO Predicted change in Energy=-3.731732D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.656568 2 53 0 0.000000 1.993862 -0.000870 3 53 0 1.726735 -0.996931 -0.000870 4 53 0 -1.726735 -0.996931 -0.000870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.099455 0.000000 3 I 2.099455 3.453470 0.000000 4 I 2.099455 3.453470 3.453470 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 0.629715 2 53 0 0.000000 1.993862 -0.027723 3 53 0 1.726735 -0.996931 -0.027723 4 53 0 -1.726735 -0.996931 -0.027723 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6627280 0.6627280 0.3339203 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 59.5769184795 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= 8.03D-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: "\\icnas1.cc.ic.ac.uk\cmb1517\Desktop\3rdyearlab\CMB_NH3_OPT_FREQ.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) (A1) (A2) 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) = -88.8033858292 A.U. after 14 cycles NFock= 14 Conv=0.74D-08 -V/T= 2.3891 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 0.000000000 0.000000000 0.010441143 2 53 0.000000000 0.022675915 -0.003480381 3 53 0.019637918 -0.011337957 -0.003480381 4 53 -0.019637918 -0.011337957 -0.003480381 ------------------------------------------------------------------- Cartesian Forces: Max 0.022675915 RMS 0.011860115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022625293 RMS 0.015993705 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= -2.71D-02 DEPred=-3.73D-02 R= 7.27D-01 TightC=F SS= 1.41D+00 RLast= 3.35D-01 DXNew= 5.0454D-01 1.0037D+00 Trust test= 7.27D-01 RLast= 3.35D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18095 R2 0.01387 0.18095 R3 0.01387 0.01387 0.18095 A1 -0.01994 -0.01994 -0.01994 0.22126 A2 0.01857 0.01857 0.01857 -0.01815 0.27360 A3 0.01857 0.01857 0.01857 -0.01815 0.02360 D1 0.05162 0.05162 0.05162 0.01371 0.05603 A3 D1 A3 0.27360 D1 0.05603 0.05977 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.10170 0.16708 0.16708 0.19600 0.25000 Eigenvalues --- 0.36348 RFO step: Lambda=-2.54564535D-03 EMin= 1.01695737D-01 Quartic linear search produced a step of 0.64151. Iteration 1 RMS(Cart)= 0.10769224 RMS(Int)= 0.00472293 Iteration 2 RMS(Cart)= 0.00139136 RMS(Int)= 0.00454840 Iteration 3 RMS(Cart)= 0.00001281 RMS(Int)= 0.00454840 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00454840 ClnCor: largest displacement from symmetrization is 4.73D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96739 0.02263 0.08420 0.05624 0.15385 4.12124 R2 3.96739 0.02263 0.08420 0.05624 0.15385 4.12124 R3 3.96739 0.02263 0.08420 0.05624 0.15385 4.12124 A1 1.93147 0.00085 0.05509 0.00220 0.02038 1.95185 A2 1.93147 0.00764 0.05509 -0.04705 0.02038 1.95185 A3 1.93147 0.00764 0.05509 -0.04705 0.02038 1.95185 D1 2.14763 0.01172 0.12525 -0.06263 0.05683 2.20447 Item Value Threshold Converged? Maximum Force 0.022625 0.000450 NO RMS Force 0.015994 0.000300 NO Maximum Displacement 0.173489 0.001800 NO RMS Displacement 0.114269 0.001200 NO Predicted change in Energy=-2.115896D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.642754 2 53 0 0.000000 2.085668 0.005437 3 53 0 1.806242 -1.042834 0.005437 4 53 0 -1.806242 -1.042834 0.005437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.180868 0.000000 3 I 2.180868 3.612483 0.000000 4 I 2.180868 3.612483 3.612483 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 0.610442 2 53 0 0.000000 2.085668 -0.026875 3 53 0 1.806242 -1.042834 -0.026875 4 53 0 -1.806242 -1.042834 -0.026875 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6063239 0.6063239 0.3051705 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 57.2022525589 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= 8.51D-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: "\\icnas1.cc.ic.ac.uk\cmb1517\Desktop\3rdyearlab\CMB_NH3_OPT_FREQ.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) = -88.8084202986 A.U. after 16 cycles NFock= 16 Conv=0.30D-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 0.000000000 0.000000000 0.003815271 2 53 0.000000000 -0.000901468 -0.001271757 3 53 -0.000780694 0.000450734 -0.001271757 4 53 0.000780694 0.000450734 -0.001271757 ------------------------------------------------------------------- Cartesian Forces: Max 0.003815271 RMS 0.001349269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004879563 RMS 0.002428412 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= -5.03D-03 DEPred=-2.12D-03 R= 2.38D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 8.4853D-01 8.2423D-01 Trust test= 2.38D+00 RLast= 2.75D-01 DXMaxT set to 8.24D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15807 R2 -0.00902 0.15807 R3 -0.00902 -0.00902 0.15807 A1 -0.00928 -0.00928 -0.00928 0.22238 A2 0.00559 0.00559 0.00559 -0.01125 0.26694 A3 0.00559 0.00559 0.00559 -0.01125 0.01694 D1 0.02697 0.02697 0.02697 0.02266 0.04216 A3 D1 A3 0.26694 D1 0.04216 0.03464 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09507 0.15949 0.16708 0.16708 0.25000 Eigenvalues --- 0.29123 RFO step: Lambda=-2.09142072D-04 EMin= 9.50692122D-02 Quartic linear search produced a step of -0.06241. Iteration 1 RMS(Cart)= 0.02073144 RMS(Int)= 0.00032513 Iteration 2 RMS(Cart)= 0.00030173 RMS(Int)= 0.00017135 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00017135 ClnCor: largest displacement from symmetrization is 1.19D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12124 -0.00049 -0.00960 0.01151 0.00156 4.12280 R2 4.12124 -0.00049 -0.00960 0.01151 0.00156 4.12280 R3 4.12124 -0.00049 -0.00960 0.01151 0.00156 4.12280 A1 1.95185 -0.00023 -0.00127 -0.01208 -0.01294 1.93892 A2 1.95185 -0.00289 -0.00127 -0.01107 -0.01294 1.93892 A3 1.95185 -0.00289 -0.00127 -0.01107 -0.01294 1.93892 D1 2.20447 -0.00488 -0.00355 -0.03367 -0.03668 2.16779 Item Value Threshold Converged? Maximum Force 0.004880 0.000450 NO RMS Force 0.002428 0.000300 NO Maximum Displacement 0.041799 0.001800 NO RMS Displacement 0.021009 0.001200 NO Predicted change in Energy=-1.221848D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.664873 2 53 0 0.000000 2.077279 -0.001976 3 53 0 1.798977 -1.038640 -0.001976 4 53 0 -1.798977 -1.038640 -0.001976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.181691 0.000000 3 I 2.181691 3.597953 0.000000 4 I 2.181691 3.597953 3.597953 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 0.638729 2 53 0 0.000000 2.077279 -0.028120 3 53 0 1.798977 -1.038640 -0.028120 4 53 0 -1.798977 -1.038640 -0.028120 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6108141 0.6108141 0.3076402 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 57.2757492140 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: "\\icnas1.cc.ic.ac.uk\cmb1517\Desktop\3rdyearlab\CMB_NH3_OPT_FREQ.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) = -88.8085778343 A.U. after 13 cycles NFock= 13 Conv=0.33D-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 0.000000000 0.000000000 0.001132870 2 53 0.000000000 0.000099021 -0.000377623 3 53 0.000085754 -0.000049510 -0.000377623 4 53 -0.000085754 -0.000049510 -0.000377623 ------------------------------------------------------------------- Cartesian Forces: Max 0.001132870 RMS 0.000380855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001067599 RMS 0.000558306 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= -1.58D-04 DEPred=-1.22D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 4.31D-02 DXNew= 1.3862D+00 1.2919D-01 Trust test= 1.29D+00 RLast= 4.31D-02 DXMaxT set to 8.24D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15749 R2 -0.00959 0.15749 R3 -0.00959 -0.00959 0.15749 A1 -0.01374 -0.01374 -0.01374 0.17315 A2 0.00126 0.00126 0.00126 -0.07758 0.19459 A3 0.00126 0.00126 0.00126 -0.07758 -0.05541 D1 0.02891 0.02891 0.02891 -0.00369 0.03886 A3 D1 A3 0.19459 D1 0.03886 0.08150 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08091 0.15349 0.16708 0.16708 0.25000 Eigenvalues --- 0.26475 RFO step: Lambda=-3.80676533D-06 EMin= 8.09080921D-02 Quartic linear search produced a step of 0.28526. Iteration 1 RMS(Cart)= 0.00629712 RMS(Int)= 0.00008512 Iteration 2 RMS(Cart)= 0.00003468 RMS(Int)= 0.00007989 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007989 ClnCor: largest displacement from symmetrization is 1.41D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12280 0.00021 0.00044 0.00316 0.00364 4.12644 R2 4.12280 0.00021 0.00044 0.00316 0.00364 4.12644 R3 4.12280 0.00021 0.00044 0.00316 0.00364 4.12644 A1 1.93892 -0.00007 -0.00369 -0.00030 -0.00422 1.93469 A2 1.93892 -0.00067 -0.00369 -0.00050 -0.00422 1.93469 A3 1.93892 -0.00067 -0.00369 -0.00050 -0.00422 1.93469 D1 2.16779 -0.00107 -0.01046 -0.00112 -0.01151 2.15628 Item Value Threshold Converged? Maximum Force 0.001068 0.000450 NO RMS Force 0.000558 0.000300 NO Maximum Displacement 0.014051 0.001800 NO RMS Displacement 0.006300 0.001200 NO Predicted change in Energy=-1.065852D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.672308 2 53 0 0.000000 2.076100 -0.004449 3 53 0 1.797956 -1.038050 -0.004449 4 53 0 -1.797956 -1.038050 -0.004449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183619 0.000000 3 I 2.183619 3.595911 0.000000 4 I 2.183619 3.595911 3.595911 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 0.648220 2 53 0 0.000000 2.076100 -0.028538 3 53 0 1.797956 -1.038050 -0.028538 4 53 0 -1.797956 -1.038050 -0.028538 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6113699 0.6113699 0.3079897 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 57.2565406688 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: "\\icnas1.cc.ic.ac.uk\cmb1517\Desktop\3rdyearlab\CMB_NH3_OPT_FREQ.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) 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. 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) = -88.8085885065 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -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 0.000000000 0.000000000 0.000063013 2 53 0.000000000 0.000064278 -0.000021004 3 53 0.000055667 -0.000032139 -0.000021004 4 53 -0.000055667 -0.000032139 -0.000021004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064278 RMS 0.000038394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067623 RMS 0.000044270 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= -1.07D-05 DEPred=-1.07D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-02 DXNew= 1.3862D+00 4.5081D-02 Trust test= 1.00D+00 RLast= 1.50D-02 DXMaxT set to 8.24D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15614 R2 -0.01094 0.15614 R3 -0.01094 -0.01094 0.15614 A1 -0.00078 -0.00078 -0.00078 0.16860 A2 0.01138 0.01138 0.01138 -0.07940 0.19736 A3 0.01138 0.01138 0.01138 -0.07940 -0.05264 D1 0.02209 0.02209 0.02209 0.00150 0.04530 A3 D1 A3 0.19736 D1 0.04530 0.07993 ITU= 1 1 1 1 0 Eigenvalues --- 0.07802 0.15513 0.16708 0.16708 0.25000 Eigenvalues --- 0.27196 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-3.93194697D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03745 -0.03745 Iteration 1 RMS(Cart)= 0.00033368 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000079 ClnCor: largest displacement from symmetrization is 3.00D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12644 0.00007 0.00014 0.00044 0.00057 4.12702 R2 4.12644 0.00007 0.00014 0.00044 0.00057 4.12702 R3 4.12644 0.00007 0.00014 0.00044 0.00057 4.12702 A1 1.93469 0.00000 -0.00016 0.00004 -0.00012 1.93458 A2 1.93469 0.00000 -0.00016 0.00004 -0.00012 1.93458 A3 1.93469 0.00000 -0.00016 0.00004 -0.00012 1.93458 D1 2.15628 0.00000 -0.00043 0.00012 -0.00031 2.15597 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.000493 0.001800 YES RMS Displacement 0.000333 0.001200 YES Predicted change in Energy=-5.826697D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1836 -DE/DX = 0.0001 ! ! R2 R(1,3) 2.1836 -DE/DX = 0.0001 ! ! R3 R(1,4) 2.1836 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 110.8498 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.8498 -DE/DX = 0.0 ! ! A3 A(3,1,4) 110.8498 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 123.5457 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.672308 2 53 0 0.000000 2.076100 -0.004449 3 53 0 1.797956 -1.038050 -0.004449 4 53 0 -1.797956 -1.038050 -0.004449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183619 0.000000 3 I 2.183619 3.595911 0.000000 4 I 2.183619 3.595911 3.595911 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 0.648220 2 53 0 0.000000 2.076100 -0.028538 3 53 0 1.797956 -1.038050 -0.028538 4 53 0 -1.797956 -1.038050 -0.028538 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6113699 0.6113699 0.3079897 ********************************************************************** 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 -- -14.47087 -0.87773 -0.70076 -0.70076 -0.63511 Alpha occ. eigenvalues -- -0.42277 -0.42277 -0.37574 -0.30236 -0.30236 Alpha occ. eigenvalues -- -0.28095 -0.28095 -0.26769 -0.25776 Alpha virt. eigenvalues -- -0.16901 -0.09067 -0.09067 0.34122 0.34666 Alpha virt. eigenvalues -- 0.34666 0.36521 0.36521 0.36914 0.40342 Alpha virt. eigenvalues -- 0.40342 0.44568 0.69020 0.78032 0.78032 Alpha virt. eigenvalues -- 0.99455 1.62984 1.62984 1.67663 1.70554 Alpha virt. eigenvalues -- 1.70554 8.59209 10.07991 10.07991 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.536015 0.076196 0.076196 0.076196 2 I 0.076196 6.778388 -0.054726 -0.054726 3 I 0.076196 -0.054726 6.778388 -0.054726 4 I 0.076196 -0.054726 -0.054726 6.778388 Mulliken charges: 1 1 N -0.764604 2 I 0.254868 3 I 0.254868 4 I 0.254868 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.764604 2 I 0.254868 3 I 0.254868 4 I 0.254868 Electronic spatial extent (au): = 476.2449 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3109 Tot= 1.3109 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5803 YY= -61.5803 ZZ= -68.4377 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2858 YY= 2.2858 ZZ= -4.5716 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 17.0127 ZZZ= -7.7800 XYY= 0.0000 XXY= -17.0127 XXZ= -7.7429 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7429 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -804.5722 YYYY= -804.5722 ZZZZ= -131.6380 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -10.0267 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -268.1907 XXZZ= -171.4925 YYZZ= -171.4925 XXYZ= 10.0267 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.725654066880D+01 E-N=-3.074390157117D+02 KE= 6.374383713989D+01 Symmetry A' KE= 5.774123040864D+01 Symmetry A" KE= 6.002606731252D+00 1|1| IMPERIAL COLLEGE-SKCH-135-025|FOpt|RB3LYP|Gen|I3N1|CMB1517|15-May -2019|0||# opt rb3lyp/gen scrf=check guess=tcheck geom=connectivity ps eudo=read gfinput||NI3 Opt 223||0,1|N,0.,0.0000000032,0.67230831|I,0.0 000000001,2.0761004713,-0.0044493729|I,1.7979557461,-1.038050231,-0.00 44493729|I,-1.7979557463,-1.0380502308,-0.0044493729||Version=EM64W-G0 9RevD.01|State=1-A1|HF=-88.8085885|RMSD=1.284e-009|RMSF=3.839e-005|Dip ole=0.,0.,-0.5157328|Quadrupole=1.6994464,1.6994464,-3.3988929,0.,0.,0 .|PG=C03V [C3(N1),3SGV(I1)]||@ MORNING PEOPLE ARE USUALLY ADMIRED AS EARLY BIRDS. RECALL BEN FRANKLIN'S APHORISM THAT THE EARLY BIRD GETS THE WORM. I IDENTIFY WITH THE WORM. -- CRAIG JAGGER, MINNEAPOLIS, KS. Job cpu time: 0 days 0 hours 0 minutes 59.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 15 09:44:36 2019.