Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6176. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-May-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ds5517\YEAR 2\2ndyrlab\DORI_NI3_OPT3.chk Default route: MaxDisk=10GB ---------------------------------------------------------- # opt freq b3lyp/gen geom=connectivity gfinput pseudo=read ---------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ NI3 optimisation 3 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. -0.64676 I 0. 2.07751 0.02849 I -1.79918 -1.03876 0.02849 I 1.79918 -1.03876 0.02849 Add virtual bond connecting atoms I3 and N1 Dist= 4.13D+00. Add virtual bond connecting atoms I4 and N1 Dist= 4.13D+00. Add virtual bond connecting atoms I2 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) 2.1845 estimate D2E/DX2 ! ! R2 R(1,3) 2.1845 estimate D2E/DX2 ! ! R3 R(1,4) 2.1845 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.8963 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.8963 estimate D2E/DX2 ! ! A3 A(3,1,4) 110.8963 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 123.6715 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 -0.646758 2 53 0 0.000000 2.077515 0.028489 3 53 0 -1.799181 -1.038757 0.028489 4 53 0 1.799181 -1.038757 0.028489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.184497 0.000000 3 I 2.184497 3.598361 0.000000 4 I 2.184497 3.598361 3.598361 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 0.646773 2 53 0 0.000000 2.077515 -0.028474 3 53 0 1.799181 -1.038757 -0.028474 4 53 0 -1.799181 -1.038757 -0.028474 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6105644 0.6105644 0.3075705 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 57.2275065577 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (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=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) = -88.8085876767 A.U. after 16 cycles NFock= 16 Conv=0.31D-09 -V/T= 2.3933 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.47099 -0.87740 -0.70070 -0.70070 -0.63516 Alpha occ. eigenvalues -- -0.42264 -0.42264 -0.37554 -0.30229 -0.30229 Alpha occ. eigenvalues -- -0.28100 -0.28100 -0.26776 -0.25773 Alpha virt. eigenvalues -- -0.16919 -0.09082 -0.09082 0.34122 0.34677 Alpha virt. eigenvalues -- 0.34677 0.36518 0.36518 0.36894 0.40341 Alpha virt. eigenvalues -- 0.40341 0.44577 0.69013 0.78042 0.78042 Alpha virt. eigenvalues -- 0.99412 1.63004 1.63004 1.67674 1.70535 Alpha virt. eigenvalues -- 1.70535 8.59351 10.07698 10.07698 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.534574 0.076199 0.076199 0.076199 2 I 0.076199 6.778175 -0.054382 -0.054382 3 I 0.076199 -0.054382 6.778175 -0.054382 4 I 0.076199 -0.054382 -0.054382 6.778175 Mulliken charges: 1 1 N -0.763171 2 I 0.254390 3 I 0.254390 4 I 0.254390 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.763171 2 I 0.254390 3 I 0.254390 4 I 0.254390 Electronic spatial extent (au): = 476.6283 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3066 Tot= 1.3066 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5728 YY= -61.5728 ZZ= -68.4392 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2888 YY= 2.2888 ZZ= -4.5776 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 17.0397 ZZZ= -7.7574 XYY= 0.0000 XXY= -17.0397 XXZ= -7.7075 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7075 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -805.4397 YYYY= -805.4397 ZZZZ= -131.5766 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -9.9785 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -268.4799 XXZZ= -171.6819 YYZZ= -171.6819 XXYZ= 9.9785 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.722750655773D+01 E-N=-3.073808364501D+02 KE= 6.374184877235D+01 Symmetry A' KE= 5.774059821659D+01 Symmetry A" KE= 6.001250555762D+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 -0.000114438 2 53 0.000000000 -0.000207877 0.000038146 3 53 0.000180026 0.000103938 0.000038146 4 53 -0.000180026 0.000103938 0.000038146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207877 RMS 0.000110717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000324806 RMS 0.000205704 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 0.11462 R2 0.00000 0.11462 R3 0.00000 0.00000 0.11462 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 --- 0.06977 0.11462 0.11462 0.11462 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-3.17281831D-06 EMin= 6.97692158D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00333891 RMS(Int)= 0.00000572 Iteration 2 RMS(Cart)= 0.00000459 RMS(Int)= 0.00000343 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000343 ClnCor: largest displacement from symmetrization is 2.30D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12810 -0.00019 0.00000 -0.00162 -0.00162 4.12649 R2 4.12810 -0.00019 0.00000 -0.00162 -0.00162 4.12649 R3 4.12810 -0.00019 0.00000 -0.00162 -0.00162 4.12649 A1 1.93551 -0.00002 0.00000 -0.00170 -0.00172 1.93378 A2 1.93551 -0.00021 0.00000 -0.00173 -0.00172 1.93378 A3 1.93551 -0.00021 0.00000 -0.00173 -0.00172 1.93378 D1 2.15848 -0.00032 0.00000 -0.00466 -0.00466 2.15382 Item Value Threshold Converged? Maximum Force 0.000325 0.000450 YES RMS Force 0.000206 0.000300 YES Maximum Displacement 0.004986 0.001800 NO RMS Displacement 0.003337 0.001200 NO Predicted change in Energy=-1.580899D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.649396 2 53 0 0.000000 2.075469 0.029368 3 53 0 -1.797409 -1.037735 0.029368 4 53 0 1.797409 -1.037735 0.029368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183642 0.000000 3 I 2.183642 3.594818 0.000000 4 I 2.183642 3.594818 3.594818 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 0.650142 2 53 0 0.000000 2.075469 -0.028623 3 53 0 1.797409 -1.037735 -0.028623 4 53 0 -1.797409 -1.037735 -0.028623 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6117120 0.6117120 0.3081771 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 57.2627527493 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 8.46D-02 NBF= 24 14 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 24 14 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ds5517\YEAR 2\2ndyrlab\DORI_NI3_OPT3.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) = -88.8085880244 A.U. after 8 cycles NFock= 8 Conv=0.73D-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 0.000119403 2 53 0.000000000 0.000145459 -0.000039801 3 53 -0.000125971 -0.000072729 -0.000039801 4 53 0.000125971 -0.000072729 -0.000039801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145459 RMS 0.000082908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000267533 RMS 0.000159960 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.48D-07 DEPred=-1.58D-06 R= 2.20D-01 Trust test= 2.20D-01 RLast= 6.20D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.12103 R2 0.00640 0.12103 R3 0.00640 0.00640 0.12103 A1 -0.02289 -0.02289 -0.02289 0.19182 A2 -0.00412 -0.00412 -0.00412 -0.05574 0.21718 A3 -0.00412 -0.00412 -0.00412 -0.05574 -0.03282 D1 0.03206 0.03206 0.03206 0.00279 0.03845 A3 D1 A3 0.21718 D1 0.03845 0.06435 ITU= 0 0 Eigenvalues --- 0.09076 0.11462 0.11462 0.14603 0.25000 Eigenvalues --- 0.27006 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.35478901D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.56062 0.43938 Iteration 1 RMS(Cart)= 0.00148815 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000077 ClnCor: largest displacement from symmetrization is 1.66D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12649 0.00013 0.00071 -0.00010 0.00061 4.12710 R2 4.12649 0.00013 0.00071 -0.00010 0.00061 4.12710 R3 4.12649 0.00013 0.00071 -0.00010 0.00061 4.12710 A1 1.93378 0.00002 0.00076 0.00004 0.00080 1.93458 A2 1.93378 0.00017 0.00076 0.00004 0.00080 1.93458 A3 1.93378 0.00017 0.00076 0.00004 0.00080 1.93458 D1 2.15382 0.00027 0.00205 0.00010 0.00215 2.15597 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000160 0.000300 YES Maximum Displacement 0.002333 0.001800 NO RMS Displacement 0.001488 0.001200 NO Predicted change in Energy=-5.477437D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.648162 2 53 0 0.000000 2.076346 0.028956 3 53 0 -1.798169 -1.038173 0.028956 4 53 0 1.798169 -1.038173 0.028956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183965 0.000000 3 I 2.183965 3.596337 0.000000 4 I 2.183965 3.596337 3.596337 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 0.648565 2 53 0 0.000000 2.076346 -0.028553 3 53 0 1.798169 -1.038173 -0.028553 4 53 0 -1.798169 -1.038173 -0.028553 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6112214 0.6112214 0.3079168 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 57.2483435917 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: "\\icnas3.cc.ic.ac.uk\ds5517\YEAR 2\2ndyrlab\DORI_NI3_OPT3.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) = -88.8085885704 A.U. after 8 cycles NFock= 8 Conv=0.31D-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 0.000002662 2 53 0.000000000 -0.000002130 -0.000000887 3 53 0.000001845 0.000001065 -0.000000887 4 53 -0.000001845 0.000001065 -0.000000887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002662 RMS 0.000001386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002300 RMS 0.000001536 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.46D-07 DEPred=-5.48D-07 R= 9.97D-01 Trust test= 9.97D-01 RLast= 2.76D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.12149 R2 0.00687 0.12149 R3 0.00687 0.00687 0.12149 A1 -0.02378 -0.02378 -0.02378 0.19117 A2 -0.00427 -0.00427 -0.00427 -0.05757 0.21531 A3 -0.00427 -0.00427 -0.00427 -0.05757 -0.03469 D1 0.03324 0.03324 0.03324 0.00072 0.03822 A3 D1 A3 0.21531 D1 0.03822 0.06732 ITU= 0 0 0 Eigenvalues --- 0.08970 0.11462 0.11462 0.14751 0.25000 Eigenvalues --- 0.27032 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.20779 -0.11499 -0.09280 Iteration 1 RMS(Cart)= 0.00001362 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 ClnCor: largest displacement from symmetrization is 2.15D-07 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12710 0.00000 -0.00002 0.00000 -0.00002 4.12707 R2 4.12710 0.00000 -0.00002 0.00000 -0.00002 4.12707 R3 4.12710 0.00000 -0.00002 0.00000 -0.00002 4.12707 A1 1.93458 0.00000 0.00001 0.00000 0.00001 1.93458 A2 1.93458 0.00000 0.00001 0.00000 0.00001 1.93458 A3 1.93458 0.00000 0.00001 0.00000 0.00001 1.93458 D1 2.15597 0.00000 0.00001 0.00000 0.00001 2.15598 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000022 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-6.777439D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.184 -DE/DX = 0.0 ! ! R2 R(1,3) 2.184 -DE/DX = 0.0 ! ! R3 R(1,4) 2.184 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.8432 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.8432 -DE/DX = 0.0 ! ! A3 A(3,1,4) 110.8432 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 123.5278 -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 -0.648162 2 53 0 0.000000 2.076346 0.028956 3 53 0 -1.798169 -1.038173 0.028956 4 53 0 1.798169 -1.038173 0.028956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183965 0.000000 3 I 2.183965 3.596337 0.000000 4 I 2.183965 3.596337 3.596337 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 0.648565 2 53 0 0.000000 2.076346 -0.028553 3 53 0 1.798169 -1.038173 -0.028553 4 53 0 -1.798169 -1.038173 -0.028553 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6112214 0.6112214 0.3079168 ********************************************************************** 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 -- -14.47095 -0.87765 -0.70074 -0.70074 -0.63515 Alpha occ. eigenvalues -- -0.42272 -0.42272 -0.37571 -0.30236 -0.30236 Alpha occ. eigenvalues -- -0.28095 -0.28095 -0.26770 -0.25781 Alpha virt. eigenvalues -- -0.16906 -0.09076 -0.09076 0.34123 0.34667 Alpha virt. eigenvalues -- 0.34667 0.36521 0.36521 0.36912 0.40341 Alpha virt. eigenvalues -- 0.40341 0.44570 0.69019 0.78027 0.78027 Alpha virt. eigenvalues -- 0.99442 1.62987 1.62987 1.67658 1.70547 Alpha virt. eigenvalues -- 1.70547 8.59230 10.07956 10.07956 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.535225 0.076264 0.076264 0.076264 2 I 0.076264 6.778435 -0.054685 -0.054685 3 I 0.076264 -0.054685 6.778435 -0.054685 4 I 0.076264 -0.054685 -0.054685 6.778435 Mulliken charges: 1 1 N -0.764016 2 I 0.254672 3 I 0.254672 4 I 0.254672 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.764016 2 I 0.254672 3 I 0.254672 4 I 0.254672 Electronic spatial extent (au): = 476.3340 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3105 Tot= 1.3105 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5813 YY= -61.5813 ZZ= -68.4373 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2853 YY= 2.2853 ZZ= -4.5706 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 17.0138 ZZZ= -7.7833 XYY= 0.0000 XXY= -17.0138 XXZ= -7.7466 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7466 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -804.7558 YYYY= -804.7558 ZZZZ= -131.6528 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -10.0317 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -268.2519 XXZZ= -171.5246 YYZZ= -171.5246 XXYZ= 10.0317 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.724834359168D+01 E-N=-3.074222460278D+02 KE= 6.374318152430D+01 Symmetry A' KE= 5.774079350911D+01 Symmetry A" KE= 6.002388015186D+00 1|1| IMPERIAL COLLEGE-SKCH-135-026|FOpt|RB3LYP|Gen|I3N1|DS5517|16-May- 2019|0||# opt freq b3lyp/gen geom=connectivity gfinput pseudo=read||NI 3 optimisation 3||0,1|N,0.,0.,-0.6481620798|I,0.0000000018,2.076346262 4,0.0289564282|I,-1.7981686111,-1.0381731296,0.0289564282|I,1.79816860 94,-1.0381731327,0.0289564282||Version=EM64W-G09RevD.01|State=1-A1|HF= -88.8085886|RMSD=3.075e-009|RMSF=1.386e-006|Dipole=0.,0.,0.5156087|Qua drupole=1.69908,1.69908,-3.39816,0.,0.,0.|PG=C03V [C3(N1),3SGV(I1)]||@ THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 0 hours 1 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 14:35:14 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=-5,82=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: "\\icnas3.cc.ic.ac.uk\ds5517\YEAR 2\2ndyrlab\DORI_NI3_OPT3.chk" ------------------ NI3 optimisation 3 ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.,-0.6481620798 I,0,0.0000000018,2.0763462624,0.0289564282 I,0,-1.7981686111,-1.0381731296,0.0289564282 I,0,1.7981686094,-1.0381731327,0.0289564282 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.184 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.184 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.184 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.8432 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.8432 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 110.8432 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 123.5278 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 -0.648162 2 53 0 0.000000 2.076346 0.028956 3 53 0 -1.798169 -1.038173 0.028956 4 53 0 1.798169 -1.038173 0.028956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183965 0.000000 3 I 2.183965 3.596337 0.000000 4 I 2.183965 3.596337 3.596337 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 0.648565 2 53 0 0.000000 2.076346 -0.028553 3 53 0 1.798169 -1.038173 -0.028553 4 53 0 -1.798169 -1.038173 -0.028553 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6112214 0.6112214 0.3079168 Basis read from chk: "\\icnas3.cc.ic.ac.uk\ds5517\YEAR 2\2ndyrlab\DORI_NI3_OPT3. 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 57.2483435917 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: "\\icnas3.cc.ic.ac.uk\ds5517\YEAR 2\2ndyrlab\DORI_NI3_OPT3.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=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) = -88.8085885704 A.U. after 1 cycles NFock= 1 Conv=0.36D-09 -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 0.88757900D-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=1137127. 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= 2.02D+01 1.78D+00. 9 vectors produced by pass 2 Test12= 3.73D-15 1.11D-08 XBig12= 1.04D+00 4.59D-01. 9 vectors produced by pass 3 Test12= 3.73D-15 1.11D-08 XBig12= 1.85D-02 3.91D-02. 9 vectors produced by pass 4 Test12= 3.73D-15 1.11D-08 XBig12= 9.38D-05 2.58D-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= 3.54D-10 8.28D-06. 3 vectors produced by pass 7 Test12= 3.73D-15 1.11D-08 XBig12= 1.06D-12 3.25D-07. 1 vectors produced by pass 8 Test12= 3.73D-15 1.11D-08 XBig12= 2.63D-15 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-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 -- -14.47095 -0.87765 -0.70074 -0.70074 -0.63515 Alpha occ. eigenvalues -- -0.42272 -0.42272 -0.37571 -0.30236 -0.30236 Alpha occ. eigenvalues -- -0.28095 -0.28095 -0.26770 -0.25781 Alpha virt. eigenvalues -- -0.16906 -0.09076 -0.09076 0.34123 0.34667 Alpha virt. eigenvalues -- 0.34667 0.36521 0.36521 0.36912 0.40341 Alpha virt. eigenvalues -- 0.40341 0.44570 0.69019 0.78027 0.78027 Alpha virt. eigenvalues -- 0.99442 1.62987 1.62987 1.67658 1.70547 Alpha virt. eigenvalues -- 1.70547 8.59230 10.07956 10.07956 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.535225 0.076264 0.076264 0.076264 2 I 0.076264 6.778435 -0.054685 -0.054685 3 I 0.076264 -0.054685 6.778435 -0.054685 4 I 0.076264 -0.054685 -0.054685 6.778435 Mulliken charges: 1 1 N -0.764016 2 I 0.254672 3 I 0.254672 4 I 0.254672 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.764016 2 I 0.254672 3 I 0.254672 4 I 0.254672 APT charges: 1 1 N 0.636630 2 I -0.212252 3 I -0.212220 4 I -0.212220 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.636630 2 I -0.212252 3 I -0.212220 4 I -0.212220 Electronic spatial extent (au): = 476.3340 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3105 Tot= 1.3105 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5813 YY= -61.5813 ZZ= -68.4373 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2853 YY= 2.2853 ZZ= -4.5706 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 17.0138 ZZZ= -7.7833 XYY= 0.0000 XXY= -17.0138 XXZ= -7.7466 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7466 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -804.7558 YYYY= -804.7558 ZZZZ= -131.6528 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -10.0317 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -268.2519 XXZZ= -171.5246 YYZZ= -171.5246 XXYZ= 10.0317 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.724834359168D+01 E-N=-3.074222458513D+02 KE= 6.374318146808D+01 Symmetry A' KE= 5.774079346591D+01 Symmetry A" KE= 6.002388002165D+00 Exact polarizability: 96.360 0.000 96.361 0.000 -0.001 13.148 Approx polarizability: 154.764 0.000 154.764 0.000 0.000 26.541 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 --- -12.5520 -12.5458 -6.0044 -0.0039 0.0191 0.0664 Low frequencies --- 100.9969 100.9976 147.3377 Diagonal vibrational polarizability: 12.5607950 12.5635025 1.3359931 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E E A1 Frequencies -- 100.9969 100.9976 147.3377 Red. masses -- 115.8649 115.8655 103.1792 Frc consts -- 0.6963 0.6963 1.3197 IR Inten -- 1.0212 1.0206 0.8950 Atom AN X Y Z X Y Z X Y Z 1 7 -0.31 0.00 0.00 0.00 0.31 0.00 0.00 0.00 -0.46 2 53 0.56 0.00 0.00 0.00 0.54 0.01 0.00 0.51 0.02 3 53 -0.26 0.47 -0.01 -0.47 -0.29 0.00 0.44 -0.26 0.02 4 53 -0.26 -0.47 0.01 0.47 -0.29 0.00 -0.44 -0.26 0.02 4 5 6 A1 E E Frequencies -- 356.4457 466.3085 466.3087 Red. masses -- 14.8484 14.7168 14.7168 Frc consts -- 1.1115 1.8854 1.8854 IR Inten -- 1.0692 79.7222 79.7567 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 -- 2952.680062952.680065861.13257 X 0.94868 0.31623 0.00000 Y -0.31623 0.94868 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 0.30792 Zero-point vibrational energy 9799.8 (Joules/Mol) 2.34220 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.31 145.31 211.99 512.85 670.91 (Kelvin) 670.91 Zero-point correction= 0.003733 (Hartree/Particle) Thermal correction to Energy= 0.009533 Thermal correction to Enthalpy= 0.010477 Thermal correction to Gibbs Free Energy= -0.030450 Sum of electronic and zero-point Energies= -88.804856 Sum of electronic and thermal Energies= -88.799055 Sum of electronic and thermal Enthalpies= -88.798111 Sum of electronic and thermal Free Energies= -88.839039 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.982 15.975 86.139 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.811 Rotational 0.889 2.981 30.119 Vibrational 4.205 10.014 12.210 Vibration 1 0.604 1.948 3.435 Vibration 2 0.604 1.948 3.435 Vibration 3 0.617 1.906 2.706 Vibration 4 0.732 1.562 1.138 Vibration 5 0.824 1.325 0.748 Vibration 6 0.824 1.325 0.748 Q Log10(Q) Ln(Q) Total Bot 0.101417D+15 14.006111 32.250263 Total V=0 0.528392D+16 15.722956 36.203445 Vib (Bot) 0.385759D+00 -0.413684 -0.952542 Vib (Bot) 1 0.203163D+01 0.307844 0.708837 Vib (Bot) 2 0.203161D+01 0.307841 0.708830 Vib (Bot) 3 0.137727D+01 0.139019 0.320102 Vib (Bot) 4 0.515430D+00 -0.287830 -0.662753 Vib (Bot) 5 0.362845D+00 -0.440279 -1.013779 Vib (Bot) 6 0.362845D+00 -0.440279 -1.013780 Vib (V=0) 0.200984D+02 1.303161 3.000639 Vib (V=0) 1 0.259225D+01 0.413677 0.952526 Vib (V=0) 2 0.259224D+01 0.413674 0.952521 Vib (V=0) 3 0.196522D+01 0.293411 0.675604 Vib (V=0) 4 0.121810D+01 0.085683 0.197293 Vib (V=0) 5 0.111778D+01 0.048358 0.111348 Vib (V=0) 6 0.111778D+01 0.048358 0.111348 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308222D+09 8.488863 19.546329 Rotational 0.852967D+06 5.930932 13.656476 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000002658 2 53 0.000000000 -0.000002129 -0.000000886 3 53 0.000001843 0.000001064 -0.000000886 4 53 -0.000001843 0.000001064 -0.000000886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002658 RMS 0.000001385 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002298 RMS 0.000001534 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 0.08942 R2 0.01494 0.08942 R3 0.01494 0.01494 0.08942 A1 0.00854 0.00854 -0.01357 0.08789 A2 0.01919 -0.00852 0.02228 -0.06387 0.18465 A3 -0.00852 0.01918 0.02227 -0.06387 -0.02151 D1 0.01853 0.01852 0.01417 0.02225 0.03369 A3 D1 A3 0.18467 D1 0.03370 0.07634 ITU= 0 Eigenvalues --- 0.06647 0.06889 0.07875 0.13717 0.21176 Eigenvalues --- 0.23876 Angle between quadratic step and forces= 15.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.43D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12710 0.00000 0.00000 -0.00002 -0.00002 4.12707 R2 4.12710 0.00000 0.00000 -0.00002 -0.00002 4.12707 R3 4.12710 0.00000 0.00000 -0.00002 -0.00002 4.12707 A1 1.93458 0.00000 0.00000 0.00001 0.00001 1.93458 A2 1.93458 0.00000 0.00000 0.00001 0.00001 1.93458 A3 1.93458 0.00000 0.00000 0.00001 0.00001 1.93458 D1 2.15597 0.00000 0.00000 0.00002 0.00002 2.15598 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000024 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-8.532932D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.184 -DE/DX = 0.0 ! ! R2 R(1,3) 2.184 -DE/DX = 0.0 ! ! R3 R(1,4) 2.184 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.8432 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.8432 -DE/DX = 0.0 ! ! A3 A(3,1,4) 110.8432 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 123.5278 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-026|Freq|RB3LYP|Gen|I3N1|DS5517|16-May- 2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq||NI3 optimisation 3||0,1|N,0.,0.,-0.6481620798|I,0.0000000018,2.0 763462624,0.0289564282|I,-1.7981686111,-1.0381731296,0.0289564282|I,1. 7981686094,-1.0381731327,0.0289564282||Version=EM64W-G09RevD.01|State= 1-A1|HF=-88.8085886|RMSD=3.553e-010|RMSF=1.385e-006|ZeroPoint=0.003732 5|Thermal=0.0095332|Dipole=0.,0.,0.5156086|DipoleDeriv=1.0243484,0.,0. ,0.,1.0245832,0.0000343,0.,0.0002038,-0.1390415,0.0742721,0.,0.,0.,-0. 7573419,-0.1571073,0.,-0.3101108,0.046314,-0.5493743,-0.3600637,0.1360 477,-0.3601383,-0.133626,0.0785451,0.2685242,0.1550045,0.0463389,-0.54 93743,0.3600637,-0.1360477,0.3601383,-0.133626,0.0785451,-0.2685242,0. 1550045,0.0463389|Polar=96.3604959,0.,96.3611735,0.,0.0014051,13.14818 54|PG=C03V [C3(N1),3SGV(I1)]|NImag=0||0.10898957,0.,0.10898969,0.,-0.0 0000722,0.06334885,-0.01571129,0.,0.,0.01873244,0.,-0.05694329,-0.0161 3934,0.,0.08600932,0.,-0.02402027,-0.02111185,0.,0.01795115,0.01182334 ,-0.04663721,-0.01785287,0.01397794,-0.00150873,-0.01077575,-0.0007058 5,0.06919010,-0.01785170,-0.02602124,0.00807148,-0.01178620,-0.0145348 7,0.00303415,0.02913174,0.03555166,0.02080217,0.01201194,-0.02111518,- 0.00298057,-0.00090579,0.00464425,-0.01554615,-0.00897557,0.01182334,- 0.04663721,0.01785287,-0.01397794,-0.00150873,0.01077575,0.00070585,-0 .02104794,0.00050522,-0.00227472,0.06919010,0.01785170,-0.02602124,0.0 0807148,0.01178620,-0.01453487,0.00303415,-0.00050522,0.00500435,-0.00 212836,-0.02913174,0.03555166,-0.02080217,0.01201194,-0.02111518,0.002 98057,-0.00090579,0.00464425,0.00227472,-0.00212836,0.00464425,0.01554 615,-0.00897557,0.01182334||0.,0.,-0.00000266,0.,0.00000213,0.00000089 ,-0.00000184,-0.00000106,0.00000089,0.00000184,-0.00000106,0.00000089| ||@ THE MOST SERIOUS THREAT TO THE SURVIVAL OF MANKIND IS NOT NOW IGNORANCE IN THE TRADITIONAL SENSE, BUT A MORALLY NEUTRAL, AN INSENSITIVE OR INHIBITED HUMAN INTELLIGENCE. -- MARGO JEFFERSON IN NEWSWEEK, SEPTEMBER 2, 1974 Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 14:35:50 2019.