Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9516. 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 23-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\xyk17\Desktop\3rdyearlab\ni3_pp_run_freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/gen geom=connectivity gfinput integral=grid=ultrafine pseudo=read ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,75=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- NI3 optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.64665 I 0. 2.0764 -0.02847 I 1.79821 -1.0382 -0.02847 I -1.79821 -1.0382 -0.02847 Add virtual bond connecting atoms I2 and N1 Dist= 4.13D+00. Add virtual bond connecting atoms I3 and N1 Dist= 4.13D+00. Add virtual bond connecting atoms I4 and N1 Dist= 4.13D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1834 estimate D2E/DX2 ! ! R2 R(1,3) 2.1834 estimate D2E/DX2 ! ! R3 R(1,4) 2.1834 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.8907 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.8907 estimate D2E/DX2 ! ! A3 A(3,1,4) 110.8907 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 123.6562 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 0.646654 2 53 0 0.000000 2.076396 -0.028469 3 53 0 1.798212 -1.038198 -0.028469 4 53 0 -1.798212 -1.038198 -0.028469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183395 0.000000 3 I 2.183395 3.596424 0.000000 4 I 2.183395 3.596424 3.596424 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 0.646654 2 53 0 0.000000 2.076396 -0.028469 3 53 0 1.798212 -1.038198 -0.028469 4 53 0 -1.798212 -1.038198 -0.028469 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6112192 0.6112192 0.3079020 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 7 No pseudopotential on this center. 2 53 7 F and up 0 1.0715702 -0.07476210 0.00000000 1 44.1936028 -30.08112240 0.00000000 2 12.9367609 -75.37227210 0.00000000 2 3.1956412 -22.05637580 0.00000000 2 0.8589806 -1.69795850 0.00000000 S - F 0 127.9202670 2.93800360 0.00000000 1 78.6211465 41.24712670 0.00000000 2 36.5146237 287.86800950 0.00000000 2 9.9065681 114.37585060 0.00000000 2 1.9420086 37.65477140 0.00000000 P - F 0 13.0035304 2.22226300 0.00000000 1 76.0331404 39.40908310 0.00000000 2 24.1961684 177.40750020 0.00000000 2 6.4053433 77.98894620 0.00000000 2 1.5851786 25.75476410 0.00000000 D - F 0 40.4278108 7.05243600 0.00000000 1 28.9084375 33.30416350 0.00000000 2 15.6268936 186.94538750 0.00000000 2 4.1442856 71.96883610 0.00000000 2 0.9377235 9.36306570 0.00000000 3 53 7 F and up 0 1.0715702 -0.07476210 0.00000000 1 44.1936028 -30.08112240 0.00000000 2 12.9367609 -75.37227210 0.00000000 2 3.1956412 -22.05637580 0.00000000 2 0.8589806 -1.69795850 0.00000000 S - F 0 127.9202670 2.93800360 0.00000000 1 78.6211465 41.24712670 0.00000000 2 36.5146237 287.86800950 0.00000000 2 9.9065681 114.37585060 0.00000000 2 1.9420086 37.65477140 0.00000000 P - F 0 13.0035304 2.22226300 0.00000000 1 76.0331404 39.40908310 0.00000000 2 24.1961684 177.40750020 0.00000000 2 6.4053433 77.98894620 0.00000000 2 1.5851786 25.75476410 0.00000000 D - F 0 40.4278108 7.05243600 0.00000000 1 28.9084375 33.30416350 0.00000000 2 15.6268936 186.94538750 0.00000000 2 4.1442856 71.96883610 0.00000000 2 0.9377235 9.36306570 0.00000000 4 53 7 F and up 0 1.0715702 -0.07476210 0.00000000 1 44.1936028 -30.08112240 0.00000000 2 12.9367609 -75.37227210 0.00000000 2 3.1956412 -22.05637580 0.00000000 2 0.8589806 -1.69795850 0.00000000 S - F 0 127.9202670 2.93800360 0.00000000 1 78.6211465 41.24712670 0.00000000 2 36.5146237 287.86800950 0.00000000 2 9.9065681 114.37585060 0.00000000 2 1.9420086 37.65477140 0.00000000 P - F 0 13.0035304 2.22226300 0.00000000 1 76.0331404 39.40908310 0.00000000 2 24.1961684 177.40750020 0.00000000 2 6.4053433 77.98894620 0.00000000 2 1.5851786 25.75476410 0.00000000 D - F 0 40.4278108 7.05243600 0.00000000 1 28.9084375 33.30416350 0.00000000 2 15.6268936 186.94538750 0.00000000 2 4.1442856 71.96883610 0.00000000 2 0.9377235 9.36306570 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 2 1.00 0.000000000000 0.7242000000D+00 -0.2973104752D+01 0.4653000000D+00 0.3482764244D+01 S 1 1.00 0.000000000000 0.1336000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.1290000000D+01 -0.2092377099D+00 0.3180000000D+00 0.1103534752D+01 P 1 1.00 0.000000000000 0.1053000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.7242000000D+00 -0.2973104752D+01 0.4653000000D+00 0.3482764244D+01 S 1 1.00 0.000000000000 0.1336000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.1290000000D+01 -0.2092377099D+00 0.3180000000D+00 0.1103534752D+01 P 1 1.00 0.000000000000 0.1053000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.7242000000D+00 -0.2973104752D+01 0.4653000000D+00 0.3482764244D+01 S 1 1.00 0.000000000000 0.1336000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.1290000000D+01 -0.2092377099D+00 0.3180000000D+00 0.1103534752D+01 P 1 1.00 0.000000000000 0.1053000000D+00 0.1000000000D+01 **** There are 25 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 24 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 57.2571300552 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. ExpMin= 1.05D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1163618. 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) = -88.8086690162 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -V/T= 2.3932 ********************************************************************** 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 -- -14.47075 -0.87771 -0.70077 -0.70077 -0.63505 Alpha occ. eigenvalues -- -0.42278 -0.42278 -0.37569 -0.30233 -0.30233 Alpha occ. eigenvalues -- -0.28098 -0.28098 -0.26770 -0.25764 Alpha virt. eigenvalues -- -0.16902 -0.09057 -0.09057 0.34122 0.34670 Alpha virt. eigenvalues -- 0.34670 0.36520 0.36520 0.36906 0.40343 Alpha virt. eigenvalues -- 0.40343 0.44569 0.69018 0.78047 0.78047 Alpha virt. eigenvalues -- 0.99459 1.62989 1.62989 1.67681 1.70557 Alpha virt. eigenvalues -- 1.70557 8.59248 10.07898 10.07898 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.536840 0.076062 0.076062 0.076062 2 I 0.076062 6.778156 -0.054613 -0.054613 3 I 0.076062 -0.054613 6.778156 -0.054613 4 I 0.076062 -0.054613 -0.054613 6.778156 Mulliken charges: 1 1 N -0.765025 2 I 0.255008 3 I 0.255008 4 I 0.255008 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.765025 2 I 0.255008 3 I 0.255008 4 I 0.255008 Electronic spatial extent (au): = 476.2755 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3091 Tot= 1.3091 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5730 YY= -61.5730 ZZ= -68.4382 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2884 YY= 2.2884 ZZ= -4.5769 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 17.0266 ZZZ= -7.7603 XYY= 0.0000 XXY= -17.0266 XXZ= -7.7145 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7145 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -804.6750 YYYY= -804.6750 ZZZZ= -131.5657 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -9.9880 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -268.2250 XXZZ= -171.5297 YYZZ= -171.5297 XXYZ= 9.9880 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.725713005518D+01 E-N=-3.074411950231D+02 KE= 6.374416894243D+01 Symmetry A' KE= 5.774185441653D+01 Symmetry A" KE= 6.002314525902D+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 0.000029965 2 53 0.000000000 0.000006302 -0.000009988 3 53 0.000005458 -0.000003151 -0.000009988 4 53 -0.000005458 -0.000003151 -0.000009988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029965 RMS 0.000010474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024377 RMS 0.000013796 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.11491 R2 0.00000 0.11491 R3 0.00000 0.00000 0.11491 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 --- 0.06981 0.11491 0.11491 0.11491 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-1.49273511D-08 EMin= 6.98053265D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019471 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.92D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12602 0.00001 0.00000 0.00008 0.00008 4.12610 R2 4.12602 0.00001 0.00000 0.00008 0.00008 4.12610 R3 4.12602 0.00001 0.00000 0.00008 0.00008 4.12610 A1 1.93541 0.00000 0.00000 -0.00013 -0.00013 1.93528 A2 1.93541 -0.00002 0.00000 -0.00013 -0.00013 1.93528 A3 1.93541 -0.00002 0.00000 -0.00013 -0.00013 1.93528 D1 2.15821 -0.00002 0.00000 -0.00035 -0.00035 2.15786 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000421 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-7.461037D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1834 -DE/DX = 0.0 ! ! R2 R(1,3) 2.1834 -DE/DX = 0.0 ! ! R3 R(1,4) 2.1834 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.8907 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.8907 -DE/DX = 0.0 ! ! A3 A(3,1,4) 110.8907 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 123.6562 -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 0.646654 2 53 0 0.000000 2.076396 -0.028469 3 53 0 1.798212 -1.038198 -0.028469 4 53 0 -1.798212 -1.038198 -0.028469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183395 0.000000 3 I 2.183395 3.596424 0.000000 4 I 2.183395 3.596424 3.596424 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 0.646654 2 53 0 0.000000 2.076396 -0.028469 3 53 0 1.798212 -1.038198 -0.028469 4 53 0 -1.798212 -1.038198 -0.028469 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6112192 0.6112192 0.3079020 1|1| IMPERIAL COLLEGE-SKCH-135-029|FOpt|RB3LYP|Gen|I3N1|XYK17|23-May-2 019|0||# opt freq b3lyp/gen geom=connectivity gfinput integral=grid=ul trafine pseudo=read||NI3 optimisation||0,1|N,0.,-0.0000000032,0.646653 71|I,-0.000000002,2.07639617,-0.02846903|I,1.7982118353,-1.0381980881, -0.02846903|I,-1.7982118333,-1.0381980915,-0.02846903||Version=EM64W-G 09RevD.01|State=1-A1|HF=-88.808669|RMSD=3.326e-009|RMSF=1.047e-005|Dip ole=0.,0.,-0.5150322|Quadrupole=1.7013903,1.7013903,-3.4027806,0.,0.,0 .|PG=C03V [C3(N1),3SGV(I1)]||@ At the touch of love, everyone becomves a poet. -- Plato Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 13:34:54 2019. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=7,6=2,11=2,14=-4,16=1,17=8,24=10,25=1,30=1,67=1,70=2,71=2,74=-5,75=-5,82=7,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xyk17\Desktop\3rdyearlab\ni3_pp_run_freq.chk" ---------------- NI3 optimisation ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,-0.0000000032,0.64665371 I,0,-0.000000002,2.07639617,-0.02846903 I,0,1.7982118353,-1.0381980881,-0.02846903 I,0,-1.7982118333,-1.0381980915,-0.02846903 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1834 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.1834 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.1834 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.8907 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.8907 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 110.8907 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 123.6562 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.646654 2 53 0 0.000000 2.076396 -0.028469 3 53 0 1.798212 -1.038198 -0.028469 4 53 0 -1.798212 -1.038198 -0.028469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183395 0.000000 3 I 2.183395 3.596424 0.000000 4 I 2.183395 3.596424 3.596424 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 0.646654 2 53 0 0.000000 2.076396 -0.028469 3 53 0 1.798212 -1.038198 -0.028469 4 53 0 -1.798212 -1.038198 -0.028469 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6112192 0.6112192 0.3079020 Basis read from chk: "\\icnas2.cc.ic.ac.uk\xyk17\Desktop\3rdyearlab\ni3_pp_run_f req.chk" (5D, 7F) Pseudo-potential data read from chk file. AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 2 1.00 0.000000000000 0.7242000000D+00 -0.2973104752D+01 0.4653000000D+00 0.3482764244D+01 S 1 1.00 0.000000000000 0.1336000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.1290000000D+01 -0.2092377099D+00 0.3180000000D+00 0.1103534752D+01 P 1 1.00 0.000000000000 0.1053000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.7242000000D+00 -0.2973104752D+01 0.4653000000D+00 0.3482764244D+01 S 1 1.00 0.000000000000 0.1336000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.1290000000D+01 -0.2092377099D+00 0.3180000000D+00 0.1103534752D+01 P 1 1.00 0.000000000000 0.1053000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.7242000000D+00 -0.2973104752D+01 0.4653000000D+00 0.3482764244D+01 S 1 1.00 0.000000000000 0.1336000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.1290000000D+01 -0.2092377099D+00 0.3180000000D+00 0.1103534752D+01 P 1 1.00 0.000000000000 0.1053000000D+00 0.1000000000D+01 **** There are 25 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 24 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 57.2571300552 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\xyk17\Desktop\3rdyearlab\ni3_pp_run_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 (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (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=1163618. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -88.8086690162 A.U. after 1 cycles NFock= 1 Conv=0.32D-17 -V/T= 2.3932 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 14 NBE= 14 NFC= 0 NFV= 0 NROrb= 38 NOA= 14 NOB= 14 NVA= 24 NVB= 24 **** Warning!!: The smallest alpha delta epsilon is 0.88624005D-01 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Keep R1 ints in memory in symmetry-blocked form, NReq=1138247. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 3.73D-15 1.11D-08 XBig12= 2.06D+02 8.44D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 3.73D-15 1.11D-08 XBig12= 2.00D+01 1.78D+00. 9 vectors produced by pass 2 Test12= 3.73D-15 1.11D-08 XBig12= 1.04D+00 4.61D-01. 9 vectors produced by pass 3 Test12= 3.73D-15 1.11D-08 XBig12= 1.84D-02 3.92D-02. 9 vectors produced by pass 4 Test12= 3.73D-15 1.11D-08 XBig12= 9.33D-05 2.56D-03. 9 vectors produced by pass 5 Test12= 3.73D-15 1.11D-08 XBig12= 1.37D-07 1.18D-04. 4 vectors produced by pass 6 Test12= 3.73D-15 1.11D-08 XBig12= 3.49D-10 8.16D-06. 3 vectors produced by pass 7 Test12= 3.73D-15 1.11D-08 XBig12= 1.05D-12 3.22D-07. 1 vectors produced by pass 8 Test12= 3.73D-15 1.11D-08 XBig12= 2.77D-15 1.94D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 62 with 9 vectors. Isotropic polarizability for W= 0.000000 68.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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 -- -14.47075 -0.87771 -0.70077 -0.70077 -0.63505 Alpha occ. eigenvalues -- -0.42278 -0.42278 -0.37569 -0.30233 -0.30233 Alpha occ. eigenvalues -- -0.28098 -0.28098 -0.26770 -0.25764 Alpha virt. eigenvalues -- -0.16902 -0.09057 -0.09057 0.34122 0.34670 Alpha virt. eigenvalues -- 0.34670 0.36520 0.36520 0.36906 0.40343 Alpha virt. eigenvalues -- 0.40343 0.44569 0.69018 0.78047 0.78047 Alpha virt. eigenvalues -- 0.99459 1.62989 1.62989 1.67681 1.70557 Alpha virt. eigenvalues -- 1.70557 8.59248 10.07898 10.07898 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.536840 0.076062 0.076062 0.076062 2 I 0.076062 6.778156 -0.054613 -0.054613 3 I 0.076062 -0.054613 6.778156 -0.054613 4 I 0.076062 -0.054613 -0.054613 6.778156 Mulliken charges: 1 1 N -0.765025 2 I 0.255008 3 I 0.255008 4 I 0.255008 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.765025 2 I 0.255008 3 I 0.255008 4 I 0.255008 APT charges: 1 1 N 0.636926 2 I -0.212260 3 I -0.212296 4 I -0.212296 Sum of APT charges = 0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.636926 2 I -0.212260 3 I -0.212296 4 I -0.212296 Electronic spatial extent (au): = 476.2755 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3091 Tot= 1.3091 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5730 YY= -61.5730 ZZ= -68.4382 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2884 YY= 2.2884 ZZ= -4.5769 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 17.0266 ZZZ= -7.7603 XYY= 0.0000 XXY= -17.0266 XXZ= -7.7145 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7145 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -804.6750 YYYY= -804.6750 ZZZZ= -131.5657 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -9.9880 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -268.2250 XXZZ= -171.5297 YYZZ= -171.5297 XXYZ= 9.9880 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.725713005518D+01 E-N=-3.074411950231D+02 KE= 6.374416894243D+01 Symmetry A' KE= 5.774185441653D+01 Symmetry A" KE= 6.002314525902D+00 Exact polarizability: 96.369 0.000 96.364 0.000 0.001 13.114 Approx polarizability: 154.759 0.000 154.759 0.000 0.000 26.411 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Full mass-weighted force constant matrix: Low frequencies --- -0.0859 -0.0449 -0.0031 1.2777 1.3326 1.7599 Low frequencies --- 101.3257 101.3264 148.3549 Diagonal vibrational polarizability: 12.4447754 12.4414769 1.3049594 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E E A1 Frequencies -- 101.3257 101.3264 148.3549 Red. masses -- 115.8741 115.8743 104.7503 Frc consts -- 0.7009 0.7009 1.3583 IR Inten -- 1.0229 1.0231 0.8825 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.31 0.00 -0.31 0.00 0.00 0.00 0.00 -0.44 2 53 0.00 0.54 0.01 0.56 0.00 0.00 0.00 0.52 0.02 3 53 -0.47 -0.29 0.00 -0.26 0.47 -0.01 0.45 -0.26 0.02 4 53 0.47 -0.29 0.00 -0.26 -0.47 0.01 -0.45 -0.26 0.02 4 5 6 A1 E E Frequencies -- 361.1811 469.1882 469.1966 Red. masses -- 14.8164 14.7161 14.7161 Frc consts -- 1.1388 1.9087 1.9088 IR Inten -- 1.0948 79.8642 79.8432 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 2 53 0.00 0.03 -0.04 -0.01 0.00 0.00 0.00 -0.06 0.02 3 53 0.03 -0.02 -0.04 -0.05 0.02 0.02 0.02 -0.03 -0.01 4 53 -0.03 -0.02 -0.04 -0.05 -0.02 -0.02 -0.02 -0.03 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 53 and mass 126.90040 Atom 3 has atomic number 53 and mass 126.90040 Atom 4 has atomic number 53 and mass 126.90040 Molecular mass: 394.70427 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2952.690782952.690785861.41435 X -0.55470 0.83205 0.00000 Y 0.83205 0.55470 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02933 0.02933 0.01478 Rotational constants (GHZ): 0.61122 0.61122 0.30790 Zero-point vibrational energy 9872.6 (Joules/Mol) 2.35961 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.78 145.79 213.45 519.66 675.06 (Kelvin) 675.07 Zero-point correction= 0.003760 (Hartree/Particle) Thermal correction to Energy= 0.009548 Thermal correction to Enthalpy= 0.010492 Thermal correction to Gibbs Free Energy= -0.030406 Sum of electronic and zero-point Energies= -88.804909 Sum of electronic and thermal Energies= -88.799121 Sum of electronic and thermal Enthalpies= -88.798177 Sum of electronic and thermal Free Energies= -88.839075 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.992 15.951 86.077 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.811 Rotational 0.889 2.981 30.119 Vibrational 4.214 9.990 12.147 Vibration 1 0.604 1.948 3.429 Vibration 2 0.604 1.948 3.429 Vibration 3 0.618 1.904 2.693 Vibration 4 0.735 1.552 1.117 Vibration 5 0.826 1.318 0.740 Vibration 6 0.826 1.318 0.740 Q Log10(Q) Ln(Q) Total Bot 0.967337D+14 13.985578 32.202983 Total V=0 0.519019D+16 15.715183 36.185547 Vib (Bot) 0.367934D+00 -0.434230 -0.999851 Vib (Bot) 1 0.202490D+01 0.306404 0.705522 Vib (Bot) 2 0.202489D+01 0.306402 0.705516 Vib (Bot) 3 0.136743D+01 0.135905 0.312933 Vib (Bot) 4 0.507076D+00 -0.294927 -0.679094 Vib (Bot) 5 0.359748D+00 -0.444002 -1.022351 Vib (Bot) 6 0.359739D+00 -0.444012 -1.022376 Vib (V=0) 0.197413D+02 1.295376 2.982714 Vib (V=0) 1 0.258572D+01 0.412582 0.950005 Vib (V=0) 2 0.258571D+01 0.412580 0.950000 Vib (V=0) 3 0.195597D+01 0.291363 0.670889 Vib (V=0) 4 0.121213D+01 0.083549 0.192378 Vib (V=0) 5 0.111597D+01 0.047652 0.109724 Vib (V=0) 6 0.111596D+01 0.047650 0.109719 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308222D+09 8.488863 19.546329 Rotational 0.852991D+06 5.930944 13.656504 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000029965 2 53 0.000000000 0.000006302 -0.000009988 3 53 0.000005458 -0.000003151 -0.000009988 4 53 -0.000005458 -0.000003151 -0.000009988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029965 RMS 0.000010474 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024377 RMS 0.000013796 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.09008 R2 0.01489 0.09008 R3 0.01489 0.01489 0.09008 A1 0.00854 0.00854 -0.01361 0.08861 A2 0.01921 -0.00851 0.02230 -0.06426 0.18633 A3 -0.00851 0.01921 0.02230 -0.06426 -0.02103 D1 0.01861 0.01862 0.01428 0.02236 0.03516 A3 D1 A3 0.18633 D1 0.03516 0.07887 ITU= 0 Eigenvalues --- 0.06736 0.06962 0.08049 0.13829 0.21294 Eigenvalues --- 0.24169 Angle between quadratic step and forces= 20.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015292 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.15D-08 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12602 0.00001 0.00000 0.00014 0.00014 4.12615 R2 4.12602 0.00001 0.00000 0.00014 0.00014 4.12615 R3 4.12602 0.00001 0.00000 0.00014 0.00014 4.12615 A1 1.93541 0.00000 0.00000 -0.00010 -0.00010 1.93530 A2 1.93541 -0.00002 0.00000 -0.00010 -0.00010 1.93530 A3 1.93541 -0.00002 0.00000 -0.00010 -0.00010 1.93530 D1 2.15821 -0.00002 0.00000 -0.00028 -0.00028 2.15793 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000350 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-6.903469D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1834 -DE/DX = 0.0 ! ! R2 R(1,3) 2.1834 -DE/DX = 0.0 ! ! R3 R(1,4) 2.1834 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.8907 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.8907 -DE/DX = 0.0 ! ! A3 A(3,1,4) 110.8907 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 123.6562 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-029|Freq|RB3LYP|Gen|I3N1|XYK17|23-May-2 019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas F req||NI3 optimisation||0,1|N,0.,-0.0000000032,0.64665371|I,-0.00000000 2,2.07639617,-0.02846903|I,1.7982118353,-1.0381980881,-0.02846903|I,-1 .7982118333,-1.0381980915,-0.02846903||Version=EM64W-G09RevD.01|State= 1-A1|HF=-88.808669|RMSD=3.244e-018|RMSF=1.047e-005|ZeroPoint=0.0037603 |Thermal=0.0095481|Dipole=0.,0.,-0.5150322|DipoleDeriv=1.0253098,0.,0. ,0.,1.0251717,0.0000281,0.,0.0000384,-0.139703,0.0743553,0.,0.,0.,-0.7 577144,0.1570575,0.,0.3097576,0.0465796,-0.5497648,0.3603253,0.1360317 ,0.3603397,-0.1336954,-0.0785358,0.2682952,-0.1548884,0.0465706,-0.549 7647,-0.3603253,-0.1360317,-0.3603397,-0.1336954,-0.0785358,-0.2682952 ,-0.1548884,0.0465706|Polar=96.3685226,0.,96.3642076,0.,0.0006853,13.1 136024|PG=C03V [C3(N1),3SGV(I1)]|NImag=0||0.11036676,0.,0.11037080,0., -0.00000200,0.06516985,-0.01592014,0.,0.,0.01893097,0.,-0.05766204,0.0 1595499,0.,0.08670808,0.,0.02393220,-0.02172428,0.,-0.01781302,0.01243 587,-0.04722493,0.01807448,0.01381588,-0.00150608,0.01075413,-0.000693 24,0.06976380,0.01807405,-0.02635499,-0.00797699,0.01179074,-0.0145223 7,-0.00305941,-0.02934835,0.03587525,0.02072430,-0.01196560,-0.0217235 3,-0.00299615,0.00092934,0.00464421,-0.01542653,0.00890651,0.01243587, -0.04722493,-0.01807448,-0.01381588,-0.00150608,-0.01075413,0.00069324 ,-0.02103051,-0.00051831,-0.00230291,0.06976380,-0.01807405,-0.0263549 9,-0.00797699,-0.01179074,-0.01452237,-0.00305941,0.00051831,0.0050020 7,0.00213007,0.02934835,0.03587525,-0.02072430,-0.01196560,-0.02172353 ,0.00299615,0.00092934,0.00464421,0.00230291,0.00213007,0.00464421,0.0 1542653,0.00890651,0.01243587||0.,0.,-0.00002996,0.,-0.00000630,0.0000 0999,-0.00000546,0.00000315,0.00000999,0.00000546,0.00000315,0.0000099 9|||@ The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 13:35:16 2019.