Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8472. 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 13-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\NH3\NH3_ OPT_FREQ.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq rb3lyp/gen scrf=check guess=tcheck pop=(nbo,full) geom=conn ectivity gfinput pseudo=read ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,70=2,71=1,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=5,71=1,74=-5,82=7,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------- NI3_opt ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.7591 I 1.61852 -0.93445 -0.03342 I -1.61852 -0.93445 -0.03342 I 0. 1.86891 -0.03342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.03 estimate D2E/DX2 ! ! R2 R(1,3) 2.03 estimate D2E/DX2 ! ! R3 R(1,4) 2.03 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.7463 estimate D2E/DX2 ! ! A2 A(2,1,4) 105.7463 estimate D2E/DX2 ! ! A3 A(3,1,4) 105.7463 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 111.867 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 0.759100 2 53 0 1.618521 -0.934453 -0.033419 3 53 0 -1.618521 -0.934453 -0.033419 4 53 0 0.000000 1.868907 -0.033419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.030000 0.000000 3 I 2.030000 3.237041 0.000000 4 I 2.030000 3.237041 3.237041 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 0.759100 2 53 0 0.000000 1.868907 -0.033419 3 53 0 1.618521 -0.934453 -0.033419 4 53 0 -1.618521 -0.934453 -0.033419 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7505531 0.7505531 0.3800648 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 7 No pseudopotential on this center. 2 53 7 F and up 0 1.0715702 -0.07476210 0.00000000 1 44.1936028 -30.08112240 0.00000000 2 12.9367609 -75.37227210 0.00000000 2 3.1956412 -22.05637580 0.00000000 2 0.8589806 -1.69795850 0.00000000 S - F 0 127.9202670 2.93800360 0.00000000 1 78.6211465 41.24712670 0.00000000 2 36.5146237 287.86800950 0.00000000 2 9.9065681 114.37585060 0.00000000 2 1.9420086 37.65477140 0.00000000 P - F 0 13.0035304 2.22226300 0.00000000 1 76.0331404 39.40908310 0.00000000 2 24.1961684 177.40750020 0.00000000 2 6.4053433 77.98894620 0.00000000 2 1.5851786 25.75476410 0.00000000 D - F 0 40.4278108 7.05243600 0.00000000 1 28.9084375 33.30416350 0.00000000 2 15.6268936 186.94538750 0.00000000 2 4.1442856 71.96883610 0.00000000 2 0.9377235 9.36306570 0.00000000 3 53 7 F and up 0 1.0715702 -0.07476210 0.00000000 1 44.1936028 -30.08112240 0.00000000 2 12.9367609 -75.37227210 0.00000000 2 3.1956412 -22.05637580 0.00000000 2 0.8589806 -1.69795850 0.00000000 S - F 0 127.9202670 2.93800360 0.00000000 1 78.6211465 41.24712670 0.00000000 2 36.5146237 287.86800950 0.00000000 2 9.9065681 114.37585060 0.00000000 2 1.9420086 37.65477140 0.00000000 P - F 0 13.0035304 2.22226300 0.00000000 1 76.0331404 39.40908310 0.00000000 2 24.1961684 177.40750020 0.00000000 2 6.4053433 77.98894620 0.00000000 2 1.5851786 25.75476410 0.00000000 D - F 0 40.4278108 7.05243600 0.00000000 1 28.9084375 33.30416350 0.00000000 2 15.6268936 186.94538750 0.00000000 2 4.1442856 71.96883610 0.00000000 2 0.9377235 9.36306570 0.00000000 4 53 7 F and up 0 1.0715702 -0.07476210 0.00000000 1 44.1936028 -30.08112240 0.00000000 2 12.9367609 -75.37227210 0.00000000 2 3.1956412 -22.05637580 0.00000000 2 0.8589806 -1.69795850 0.00000000 S - F 0 127.9202670 2.93800360 0.00000000 1 78.6211465 41.24712670 0.00000000 2 36.5146237 287.86800950 0.00000000 2 9.9065681 114.37585060 0.00000000 2 1.9420086 37.65477140 0.00000000 P - F 0 13.0035304 2.22226300 0.00000000 1 76.0331404 39.40908310 0.00000000 2 24.1961684 177.40750020 0.00000000 2 6.4053433 77.98894620 0.00000000 2 1.5851786 25.75476410 0.00000000 D - F 0 40.4278108 7.05243600 0.00000000 1 28.9084375 33.30416350 0.00000000 2 15.6268936 186.94538750 0.00000000 2 4.1442856 71.96883610 0.00000000 2 0.9377235 9.36306570 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 2 1.00 0.000000000000 0.7242000000D+00 -0.2973104752D+01 0.4653000000D+00 0.3482764244D+01 S 1 1.00 0.000000000000 0.1336000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.1290000000D+01 -0.2092377099D+00 0.3180000000D+00 0.1103534752D+01 P 1 1.00 0.000000000000 0.1053000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.7242000000D+00 -0.2973104752D+01 0.4653000000D+00 0.3482764244D+01 S 1 1.00 0.000000000000 0.1336000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.1290000000D+01 -0.2092377099D+00 0.3180000000D+00 0.1103534752D+01 P 1 1.00 0.000000000000 0.1053000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.7242000000D+00 -0.2973104752D+01 0.4653000000D+00 0.3482764244D+01 S 1 1.00 0.000000000000 0.1336000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.1290000000D+01 -0.2092377099D+00 0.3180000000D+00 0.1103534752D+01 P 1 1.00 0.000000000000 0.1053000000D+00 0.1000000000D+01 **** There are 25 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 24 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 62.3506407007 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 7.38D-02 NBF= 24 14 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 24 14 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\NH3\NH3_OPT_FREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (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) = -88.7762596329 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.3832 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.44321 -0.94239 -0.71522 -0.71522 -0.62532 Alpha occ. eigenvalues -- -0.44590 -0.44590 -0.40895 -0.31512 -0.31512 Alpha occ. eigenvalues -- -0.27222 -0.27222 -0.25852 -0.25496 Alpha virt. eigenvalues -- -0.14331 -0.06042 -0.06042 0.32501 0.32501 Alpha virt. eigenvalues -- 0.33979 0.37706 0.37706 0.40387 0.40387 Alpha virt. eigenvalues -- 0.40915 0.43010 0.69755 0.76738 0.76738 Alpha virt. eigenvalues -- 1.07737 1.59124 1.59124 1.65849 1.73843 Alpha virt. eigenvalues -- 1.73843 8.47638 10.51377 10.51377 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.44321 -0.94239 -0.71522 -0.71522 -0.62532 1 1 N 1S 0.99525 -0.18069 0.00000 0.00000 -0.11753 2 2S 0.03009 0.34759 0.00000 0.00000 0.24602 3 2PX 0.00000 0.00000 0.17643 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.17643 0.00000 5 2PZ -0.00215 -0.09960 0.00000 0.00000 0.00505 6 3S -0.01439 0.47745 0.00000 0.00000 0.41445 7 3PX 0.00000 0.00000 0.10802 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10802 0.00000 9 3PZ 0.00264 -0.10471 0.00000 0.00000 -0.02006 10 4D 0 0.00018 -0.00699 0.00000 0.00000 -0.00646 11 4D+1 0.00000 0.00000 -0.02070 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00000 -0.02070 0.00000 13 4D+2 0.00000 0.00000 0.00000 -0.01058 0.00000 14 4D-2 0.00000 0.00000 -0.01058 0.00000 0.00000 15 2 I 1S 0.00020 0.09525 0.00000 0.30707 -0.20613 16 2S 0.00163 0.10903 0.00000 0.47928 -0.36161 17 3PX 0.00000 0.00000 0.02945 0.00000 0.00000 18 3PY -0.00099 -0.06665 0.00000 -0.04988 -0.05444 19 3PZ 0.00020 0.01879 0.00000 0.02131 0.04169 20 4PX 0.00000 0.00000 0.00138 0.00000 0.00000 21 4PY -0.00101 0.00799 0.00000 -0.01777 -0.00330 22 4PZ 0.00049 -0.00070 0.00000 -0.00777 0.01456 23 3 I 1S 0.00020 0.09525 0.26593 -0.15353 -0.20613 24 2S 0.00163 0.10903 0.41507 -0.23964 -0.36161 25 3PX -0.00086 -0.05772 -0.03005 0.03435 -0.04715 26 3PY 0.00050 0.03332 0.03435 0.00962 0.02722 27 3PZ 0.00020 0.01879 0.01846 -0.01066 0.04169 28 4PX -0.00088 0.00692 -0.01298 0.00829 -0.00286 29 4PY 0.00051 -0.00400 0.00829 -0.00341 0.00165 30 4PZ 0.00049 -0.00070 -0.00673 0.00389 0.01456 31 4 I 1S 0.00020 0.09525 -0.26593 -0.15353 -0.20613 32 2S 0.00163 0.10903 -0.41507 -0.23964 -0.36161 33 3PX 0.00086 0.05772 -0.03005 -0.03435 0.04715 34 3PY 0.00050 0.03332 -0.03435 0.00962 0.02722 35 3PZ 0.00020 0.01879 -0.01846 -0.01066 0.04169 36 4PX 0.00088 -0.00692 -0.01298 -0.00829 0.00286 37 4PY 0.00051 -0.00400 -0.00829 -0.00341 0.00165 38 4PZ 0.00049 -0.00070 0.00673 0.00389 0.01456 6 7 8 9 10 (E)--O (E)--O (A1)--O (E)--O (E)--O Eigenvalues -- -0.44590 -0.44590 -0.40895 -0.31512 -0.31512 1 1 N 1S 0.00000 0.00000 -0.04669 0.00000 0.00000 2 2S 0.00000 0.00000 0.12669 0.00000 0.00000 3 2PX 0.39855 0.00000 0.00000 0.00000 -0.11865 4 2PY 0.00000 0.39855 0.00000 -0.11865 0.00000 5 2PZ 0.00000 0.00000 0.38752 0.00000 0.00000 6 3S 0.00000 0.00000 0.12852 0.00000 0.00000 7 3PX 0.32502 0.00000 0.00000 0.00000 -0.08370 8 3PY 0.00000 0.32502 0.00000 -0.08370 0.00000 9 3PZ 0.00000 0.00000 0.33007 0.00000 0.00000 10 4D 0 0.00000 0.00000 -0.03552 0.00000 0.00000 11 4D+1 -0.03199 0.00000 0.00000 0.00000 -0.00050 12 4D-1 0.00000 -0.03199 0.00000 -0.00050 0.00000 13 4D+2 0.00000 -0.00532 0.00000 0.02067 0.00000 14 4D-2 -0.00532 0.00000 0.00000 0.00000 0.02067 15 2 I 1S 0.00000 -0.11999 0.03317 -0.00868 0.00000 16 2S 0.00000 -0.26629 0.08548 -0.01152 0.00000 17 3PX 0.12926 0.00000 0.00000 0.00000 0.37818 18 3PY 0.00000 -0.25830 0.14766 0.00992 0.00000 19 3PZ 0.00000 0.14005 0.14494 -0.26026 0.00000 20 4PX 0.06763 0.00000 0.00000 0.00000 0.32961 21 4PY 0.00000 -0.12253 0.09990 -0.02141 0.00000 22 4PZ 0.00000 0.05085 0.10635 -0.20294 0.00000 23 3 I 1S -0.10392 0.06000 0.03317 0.00434 -0.00752 24 2S -0.23062 0.13315 0.08548 0.00576 -0.00997 25 3PX -0.16141 0.16782 0.12788 0.15946 0.10198 26 3PY 0.16782 0.03237 -0.07383 0.28611 0.15946 27 3PZ 0.12129 -0.07002 0.14494 0.13013 -0.22540 28 4PX -0.07499 0.08234 0.08651 0.15200 0.06634 29 4PY 0.08234 0.02009 -0.04995 0.24186 0.15200 30 4PZ 0.04403 -0.02542 0.10635 0.10147 -0.17575 31 4 I 1S 0.10392 0.06000 0.03317 0.00434 0.00752 32 2S 0.23062 0.13315 0.08548 0.00576 0.00997 33 3PX -0.16141 -0.16782 -0.12788 -0.15946 0.10198 34 3PY -0.16782 0.03237 -0.07383 0.28611 -0.15946 35 3PZ -0.12129 -0.07002 0.14494 0.13013 0.22540 36 4PX -0.07499 -0.08234 -0.08651 -0.15200 0.06634 37 4PY -0.08234 0.02009 -0.04995 0.24186 -0.15200 38 4PZ -0.04403 -0.02542 0.10635 0.10147 0.17575 11 12 13 14 15 (E)--O (E)--O (A1)--O (A2)--O (A1)--V Eigenvalues -- -0.27222 -0.27222 -0.25852 -0.25496 -0.14331 1 1 N 1S 0.00000 0.00000 -0.05723 0.00000 -0.09124 2 2S 0.00000 0.00000 0.13892 0.00000 0.15320 3 2PX 0.00000 -0.07958 0.00000 0.00000 0.00000 4 2PY -0.07958 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.35870 0.00000 -0.33150 6 3S 0.00000 0.00000 0.24575 0.00000 0.77038 7 3PX 0.00000 -0.05540 0.00000 0.00000 0.00000 8 3PY -0.05540 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.32303 0.00000 -0.37715 10 4D 0 0.00000 0.00000 -0.01180 0.00000 0.01636 11 4D+1 0.00000 0.01596 0.00000 0.00000 0.00000 12 4D-1 0.01596 0.00000 0.00000 0.00000 0.00000 13 4D+2 0.00767 0.00000 0.00000 0.00000 0.00000 14 4D-2 0.00000 0.00767 0.00000 0.00000 0.00000 15 2 I 1S -0.01520 0.00000 -0.01041 0.00000 -0.04041 16 2S -0.03851 0.00000 -0.00360 0.00000 -0.10780 17 3PX 0.00000 0.21932 0.00000 0.36141 0.00000 18 3PY 0.27135 0.00000 0.01798 0.00000 0.25831 19 3PZ 0.34515 0.00000 -0.28162 0.00000 -0.07466 20 4PX 0.00000 0.21397 0.00000 0.33652 0.00000 21 4PY 0.23970 0.00000 -0.01336 0.00000 0.37782 22 4PZ 0.32056 0.00000 -0.25513 0.00000 -0.11500 23 3 I 1S 0.00760 -0.01316 -0.01041 0.00000 -0.04041 24 2S 0.01925 -0.03335 -0.00360 0.00000 -0.10780 25 3PX -0.02253 0.25835 0.01557 -0.18071 0.22371 26 3PY 0.23233 -0.02253 -0.00899 -0.31299 -0.12916 27 3PZ -0.17258 0.29891 -0.28162 0.00000 -0.07466 28 4PX -0.01114 0.23327 -0.01157 -0.16826 0.32720 29 4PY 0.22040 -0.01114 0.00668 -0.29144 -0.18891 30 4PZ -0.16028 0.27761 -0.25513 0.00000 -0.11500 31 4 I 1S 0.00760 0.01316 -0.01041 0.00000 -0.04041 32 2S 0.01925 0.03335 -0.00360 0.00000 -0.10780 33 3PX 0.02253 0.25835 -0.01557 -0.18071 -0.22371 34 3PY 0.23233 0.02253 -0.00899 0.31299 -0.12916 35 3PZ -0.17258 -0.29891 -0.28162 0.00000 -0.07466 36 4PX 0.01114 0.23327 0.01157 -0.16826 -0.32720 37 4PY 0.22040 0.01114 0.00668 0.29144 -0.18891 38 4PZ -0.16028 -0.27761 -0.25513 0.00000 -0.11500 16 17 18 19 20 (E)--V (E)--V (E)--V (E)--V (A1)--V Eigenvalues -- -0.06042 -0.06042 0.32501 0.32501 0.33979 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 -0.03818 3 2PX 0.46811 0.00000 0.00000 -0.15346 0.00000 4 2PY 0.00000 0.46811 -0.15346 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.09697 6 3S 0.00000 0.00000 0.00000 0.00000 0.33460 7 3PX 0.67552 0.00000 0.00000 0.09984 0.00000 8 3PY 0.00000 0.67552 0.09984 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11185 10 4D 0 0.00000 0.00000 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-0.00230 0.05734 0.01564 0.03813 0.05090 33 3PX 0.01513 0.01634 0.04803 0.02789 0.03424 34 3PY -0.05748 0.07011 0.08455 0.00811 0.09239 35 3PZ 0.03813 0.00692 -0.02821 -0.00212 0.00422 36 4PX 0.02010 0.01073 0.02187 0.03178 0.02013 37 4PY -0.04716 0.07881 0.10021 0.01348 0.08956 38 4PZ 0.03661 0.00017 -0.05149 0.00530 -0.00888 21 22 23 24 25 21 4PY 0.16695 22 4PZ 0.17814 0.44640 23 3 I 1S 0.00400 0.01783 0.32353 24 2S 0.00617 0.03661 0.53522 0.90442 25 3PX -0.03545 -0.04467 0.03646 0.10269 0.42837 26 3PY 0.07669 0.02560 -0.02105 -0.05929 0.14449 27 3PZ -0.03426 0.00530 -0.02463 -0.07400 0.11545 28 4PX -0.01460 -0.03638 0.01850 0.04465 0.31828 29 4PY 0.08026 0.03125 -0.01068 -0.02578 0.16494 30 4PZ -0.04713 0.00664 -0.01697 -0.04520 0.14306 31 4 I 1S 0.00400 0.01783 -0.00345 -0.00421 0.01800 32 2S 0.00617 0.03661 -0.00421 -0.00230 0.04222 33 3PX 0.03545 0.04467 -0.01800 -0.04222 0.11866 34 3PY 0.07669 0.02560 0.01577 0.04184 -0.01104 35 3PZ -0.03426 0.00530 0.01511 0.03813 -0.02097 36 4PX 0.01460 0.03638 -0.01542 -0.03079 0.12144 37 4PY 0.08026 0.03125 0.01871 0.04099 -0.04205 38 4PZ -0.04713 0.00664 0.01783 0.03661 -0.04450 26 27 28 29 30 26 3PY 0.59521 27 3PZ -0.06666 0.61869 28 4PX 0.16494 0.15419 0.26134 29 4PY 0.50874 -0.08902 0.16348 0.45011 30 4PZ -0.08260 0.51655 0.15427 -0.08907 0.44640 31 4 I 1S 0.01577 0.01511 0.01542 0.01871 0.01783 32 2S 0.04184 0.03813 0.03079 0.04099 0.03661 33 3PX 0.01104 0.02097 0.12144 0.04205 0.04450 34 3PY -0.01776 0.02010 -0.01489 -0.01050 0.02589 35 3PZ 0.02010 -0.00212 -0.02756 0.02078 0.00530 36 4PX 0.01489 0.02756 0.11033 0.03748 0.04526 37 4PY -0.01050 0.02078 -0.03748 -0.00994 0.01588 38 4PZ 0.02589 0.00530 -0.04526 0.01588 0.00664 31 32 33 34 35 31 4 I 1S 0.32353 32 2S 0.53522 0.90442 33 3PX -0.03646 -0.10269 0.42837 34 3PY -0.02105 -0.05929 -0.14449 0.59521 35 3PZ -0.02463 -0.07400 -0.11545 -0.06666 0.61869 36 4PX -0.01850 -0.04465 0.31828 -0.16494 -0.15419 37 4PY -0.01068 -0.02578 -0.16494 0.50874 -0.08902 38 4PZ -0.01697 -0.04520 -0.14306 -0.08260 0.51655 36 37 38 36 4PX 0.26134 37 4PY -0.16348 0.45011 38 4PZ -0.15427 -0.08907 0.44640 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.08487 2 2S -0.03361 0.43519 3 2PX 0.00000 0.00000 0.42076 4 2PY 0.00000 0.00000 0.00000 0.42076 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.57758 6 3S -0.05822 0.49308 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.16922 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.16922 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.26391 10 4D 0 0.00000 0.00000 0.00000 0.00000 0.00000 11 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 4D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 I 1S 0.00002 -0.00113 0.00000 0.00096 0.00007 16 2S 0.00075 -0.00971 0.00000 -0.00286 -0.00136 17 3PX 0.00000 0.00000 -0.00028 0.00000 0.00000 18 3PY -0.00021 0.00326 0.00000 0.03144 0.00842 19 3PZ 0.00001 -0.00036 0.00000 0.00758 0.00005 20 4PX 0.00000 0.00000 -0.00412 0.00000 0.00000 21 4PY 0.00061 -0.00727 0.00000 0.01299 0.00466 22 4PZ 0.00037 -0.00451 0.00000 0.00246 -0.00415 23 3 I 1S 0.00002 -0.00113 0.00072 0.00024 0.00007 24 2S 0.00075 -0.00971 -0.00215 -0.00072 -0.00136 25 3PX -0.00016 0.00245 0.01666 0.00685 0.00632 26 3PY -0.00005 0.00082 0.00685 0.00080 0.00211 27 3PZ 0.00001 -0.00036 0.00568 0.00189 0.00005 28 4PX 0.00046 -0.00545 0.00625 0.00246 0.00350 29 4PY 0.00015 -0.00182 0.00246 -0.00231 0.00117 30 4PZ 0.00037 -0.00451 0.00184 0.00061 -0.00415 31 4 I 1S 0.00002 -0.00113 0.00072 0.00024 0.00007 32 2S 0.00075 -0.00971 -0.00215 -0.00072 -0.00136 33 3PX -0.00016 0.00245 0.01666 0.00685 0.00632 34 3PY -0.00005 0.00082 0.00685 0.00080 0.00211 35 3PZ 0.00001 -0.00036 0.00568 0.00189 0.00005 36 4PX 0.00046 -0.00545 0.00625 0.00246 0.00350 37 4PY 0.00015 -0.00182 0.00246 -0.00231 0.00117 38 4PZ 0.00037 -0.00451 0.00184 0.00061 -0.00415 6 7 8 9 10 6 3S 0.95369 7 3PX 0.00000 0.25476 8 3PY 0.00000 0.00000 0.25476 9 3PZ 0.00000 0.00000 0.00000 0.44935 10 4D 0 0.00000 0.00000 0.00000 0.00000 0.00298 11 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 4D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 I 1S -0.01231 0.00000 -0.00258 -0.00045 0.00002 16 2S -0.05049 0.00000 -0.02292 -0.00702 0.00005 17 3PX 0.00000 0.00043 0.00000 0.00000 0.00000 18 3PY 0.01566 0.00000 0.06943 0.02578 -0.00023 19 3PZ -0.00522 0.00000 0.02079 -0.00626 0.00022 20 4PX 0.00000 -0.01058 0.00000 0.00000 0.00000 21 4PY -0.01195 0.00000 0.02457 0.01269 0.00006 22 4PZ -0.01827 0.00000 0.00679 -0.01988 0.00007 23 3 I 1S -0.01231 -0.00193 -0.00064 -0.00045 0.00002 24 2S -0.05049 -0.01719 -0.00573 -0.00702 0.00005 25 3PX 0.01175 0.03278 0.01941 0.01934 -0.00017 26 3PY 0.00392 0.01941 -0.00172 0.00645 -0.00006 27 3PZ -0.00522 0.01559 0.00520 -0.00626 0.00022 28 4PX -0.00896 0.00856 0.00722 0.00951 0.00005 29 4PY -0.00299 0.00722 -0.00902 0.00317 0.00002 30 4PZ -0.01827 0.00509 0.00170 -0.01988 0.00007 31 4 I 1S -0.01231 -0.00193 -0.00064 -0.00045 0.00002 32 2S -0.05049 -0.01719 -0.00573 -0.00702 0.00005 33 3PX 0.01175 0.03278 0.01941 0.01934 -0.00017 34 3PY 0.00392 0.01941 -0.00172 0.00645 -0.00006 35 3PZ -0.00522 0.01559 0.00520 -0.00626 0.00022 36 4PX -0.00896 0.00856 0.00722 0.00951 0.00005 37 4PY -0.00299 0.00722 -0.00902 0.00317 0.00002 38 4PZ -0.01827 0.00509 0.00170 -0.01988 0.00007 11 12 13 14 15 11 4D+1 0.00341 12 4D-1 0.00000 0.00341 13 4D+2 0.00000 0.00000 0.00125 14 4D-2 0.00000 0.00000 0.00000 0.00125 15 2 I 1S 0.00000 0.00032 0.00039 0.00000 0.32353 16 2S 0.00000 0.00015 0.00037 0.00000 0.43342 17 3PX 0.00006 0.00000 0.00000 0.00091 0.00000 18 3PY 0.00000 0.00284 0.00081 0.00000 0.00000 19 3PZ 0.00000 0.00000 0.00047 0.00000 0.00000 20 4PX -0.00006 0.00000 0.00000 0.00099 0.00000 21 4PY 0.00000 0.00056 0.00004 0.00000 0.00000 22 4PZ 0.00000 0.00027 0.00012 0.00000 0.00000 23 3 I 1S 0.00024 0.00008 0.00010 0.00029 -0.00001 24 2S 0.00011 0.00004 0.00009 0.00028 -0.00012 25 3PX 0.00143 0.00072 -0.00007 0.00090 0.00002 26 3PY 0.00072 0.00004 0.00095 -0.00007 -0.00019 27 3PZ 0.00000 0.00000 0.00012 0.00035 0.00000 28 4PX 0.00025 0.00016 0.00011 0.00017 0.00055 29 4PY 0.00016 -0.00006 0.00064 0.00011 -0.00257 30 4PZ 0.00020 0.00007 0.00003 0.00009 0.00000 31 4 I 1S 0.00024 0.00008 0.00010 0.00029 -0.00001 32 2S 0.00011 0.00004 0.00009 0.00028 -0.00012 33 3PX 0.00143 0.00072 -0.00007 0.00090 0.00002 34 3PY 0.00072 0.00004 0.00095 -0.00007 -0.00019 35 3PZ 0.00000 0.00000 0.00012 0.00035 0.00000 36 4PX 0.00025 0.00016 0.00011 0.00017 0.00055 37 4PY 0.00016 -0.00006 0.00064 0.00011 -0.00257 38 4PZ 0.00020 0.00007 0.00003 0.00009 0.00000 16 17 18 19 20 16 2S 0.90442 17 3PX 0.00000 0.67863 18 3PY 0.00000 0.00000 0.34495 19 3PZ 0.00000 0.00000 0.00000 0.61869 20 4PX 0.00000 0.43763 0.00000 0.00000 0.54450 21 4PY 0.00000 0.00000 0.16162 0.00000 0.00000 22 4PZ 0.00000 0.00000 0.00000 0.37428 0.00000 23 3 I 1S -0.00012 -0.00011 -0.00006 0.00000 -0.00156 24 2S -0.00019 -0.00163 -0.00077 0.00000 -0.00617 25 3PX 0.00043 -0.00010 -0.00078 0.00000 -0.00062 26 3PY -0.00283 -0.00114 -0.00211 0.00000 -0.00909 27 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 28 4PX 0.00244 -0.00019 -0.00215 0.00000 0.00004 29 4PY -0.00991 -0.00775 -0.01320 0.00000 -0.02131 30 4PZ 0.00000 0.00000 0.00000 0.00020 0.00000 31 4 I 1S -0.00012 -0.00011 -0.00006 0.00000 -0.00156 32 2S -0.00019 -0.00163 -0.00077 0.00000 -0.00617 33 3PX 0.00043 -0.00010 -0.00078 0.00000 -0.00062 34 3PY -0.00283 -0.00114 -0.00211 0.00000 -0.00909 35 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 36 4PX 0.00244 -0.00019 -0.00215 0.00000 0.00004 37 4PY -0.00991 -0.00775 -0.01320 0.00000 -0.02131 38 4PZ 0.00000 0.00000 0.00000 0.00020 0.00000 21 22 23 24 25 21 4PY 0.16695 22 4PZ 0.00000 0.44640 23 3 I 1S -0.00045 0.00000 0.32353 24 2S -0.00130 0.00000 0.43342 0.90442 25 3PX -0.00349 0.00000 0.00000 0.00000 0.42837 26 3PY -0.01011 0.00000 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00020 0.00000 0.00000 0.00000 28 4PX -0.00347 0.00000 0.00000 0.00000 0.23062 29 4PY -0.02188 0.00000 0.00000 0.00000 0.00000 30 4PZ 0.00000 0.00093 0.00000 0.00000 0.00000 31 4 I 1S -0.00045 0.00000 -0.00001 -0.00012 -0.00017 32 2S -0.00130 0.00000 -0.00012 -0.00019 -0.00240 33 3PX -0.00349 0.00000 -0.00017 -0.00240 -0.00407 34 3PY -0.01011 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00020 0.00000 0.00000 0.00000 36 4PX -0.00347 0.00000 -0.00201 -0.00747 -0.02290 37 4PY -0.02188 0.00000 0.00000 0.00000 0.00000 38 4PZ 0.00000 0.00093 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PY 0.59521 27 3PZ 0.00000 0.61869 28 4PX 0.00000 0.00000 0.26134 29 4PY 0.36862 0.00000 0.00000 0.45011 30 4PZ 0.00000 0.37428 0.00000 0.00000 0.44640 31 4 I 1S 0.00000 0.00000 -0.00201 0.00000 0.00000 32 2S 0.00000 0.00000 -0.00747 0.00000 0.00000 33 3PX 0.00000 0.00000 -0.02290 0.00000 0.00000 34 3PY -0.00006 0.00000 0.00000 -0.00041 0.00000 35 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00020 36 4PX 0.00000 0.00000 -0.04523 0.00000 0.00000 37 4PY -0.00041 0.00000 0.00000 -0.00139 0.00000 38 4PZ 0.00000 0.00020 0.00000 0.00000 0.00093 31 32 33 34 35 31 4 I 1S 0.32353 32 2S 0.43342 0.90442 33 3PX 0.00000 0.00000 0.42837 34 3PY 0.00000 0.00000 0.00000 0.59521 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.61869 36 4PX 0.00000 0.00000 0.23062 0.00000 0.00000 37 4PY 0.00000 0.00000 0.00000 0.36862 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.37428 36 37 38 36 4PX 0.26134 37 4PY 0.00000 0.45011 38 4PZ 0.00000 0.00000 0.44640 Gross orbital populations: 1 1 1 N 1S 1.99768 2 2S 0.83552 3 2PX 0.66223 4 2PY 0.66223 5 2PZ 0.86460 6 3S 1.14084 7 3PX 0.55288 8 3PY 0.55288 9 3PZ 0.72780 10 4D 0 0.00356 11 4D+1 0.00963 12 4D-1 0.00963 13 4D+2 0.00741 14 4D-2 0.00741 15 2 I 1S 0.73765 16 2S 1.22445 17 3PX 1.09554 18 3PY 0.62564 19 3PZ 1.01065 20 4PX 0.89095 21 4PY 0.28415 22 4PZ 0.78621 23 3 I 1S 0.73765 24 2S 1.22445 25 3PX 0.74311 26 3PY 0.97806 27 3PZ 1.01065 28 4PX 0.43585 29 4PY 0.73925 30 4PZ 0.78621 31 4 I 1S 0.73765 32 2S 1.22445 33 3PX 0.74311 34 3PY 0.97806 35 3PZ 1.01065 36 4PX 0.43585 37 4PY 0.73925 38 4PZ 0.78621 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.871219 0.054361 0.054361 0.054361 2 I 0.054361 6.841966 -0.120547 -0.120547 3 I 0.054361 -0.120547 6.841966 -0.120547 4 I 0.054361 -0.120547 -0.120547 6.841966 Mulliken charges: 1 1 N -1.034302 2 I 0.344767 3 I 0.344767 4 I 0.344767 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -1.034302 2 I 0.344767 3 I 0.344767 4 I 0.344767 Electronic spatial extent (au): = 420.2808 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8614 Tot= 1.8614 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.7278 YY= -62.7278 ZZ= -68.0389 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7704 YY= 1.7704 ZZ= -3.5407 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 13.0565 ZZZ= -10.0656 XYY= 0.0000 XXY= -13.0565 XXZ= -10.9714 XZZ= 0.0000 YZZ= 0.0000 YYZ= -10.9714 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -684.3902 YYYY= -684.3902 ZZZZ= -136.0449 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -13.8970 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -228.1301 XXZZ= -144.6914 YYZZ= -144.6914 XXYZ= 13.8970 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.235064070066D+01 E-N=-3.176535625425D+02 KE= 6.418258390445D+01 Symmetry A' KE= 5.792817280132D+01 Symmetry A" KE= 6.254411103130D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.443207 22.059847 2 (A1)--O -0.942392 1.399389 3 (E)--O -0.715219 0.475379 4 (E)--O -0.715219 0.475379 5 (A1)--O -0.625316 0.930903 6 (E)--O -0.445896 0.978231 7 (E)--O -0.445896 0.978231 8 (A1)--O -0.408954 0.968929 9 (E)--O -0.315120 0.524206 10 (E)--O -0.315120 0.524206 11 (E)--O -0.272215 0.565954 12 (E)--O -0.272215 0.565954 13 (A1)--O -0.258521 1.061246 14 (A2)--O -0.254957 0.583435 15 (A1)--V -0.143308 1.188806 16 (E)--V -0.060423 1.320082 17 (E)--V -0.060423 1.320082 18 (E)--V 0.325007 0.872382 19 (E)--V 0.325007 0.872382 20 (A1)--V 0.339795 0.853732 21 (E)--V 0.377056 0.951821 22 (E)--V 0.377056 0.951821 23 (E)--V 0.403866 0.883206 24 (E)--V 0.403866 0.883206 25 (A1)--V 0.409151 1.215903 26 (A2)--V 0.430102 0.868186 27 (A1)--V 0.697554 2.735008 28 (E)--V 0.767381 2.850116 29 (E)--V 0.767381 2.850116 30 (A1)--V 1.077372 3.152046 31 (E)--V 1.591236 2.825231 32 (E)--V 1.591236 2.825231 33 (A1)--V 1.658489 2.886183 34 (E)--V 1.738433 3.055767 35 (E)--V 1.738433 3.055767 36 (A1)--V 8.476376 2.448809 37 (E)--V 10.513769 2.709951 38 (E)--V 10.513769 2.709951 Total kinetic energy from orbitals= 6.418258390445D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: NI3_opt Storage needed: 4538 in NPA, 5920 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99992 -14.33957 2 N 1 S Val( 2S) 1.78076 -0.81789 3 N 1 S Ryd( 3S) 0.00058 1.04907 4 N 1 px Val( 2p) 1.31599 -0.33553 5 N 1 px Ryd( 3p) 0.00100 0.84128 6 N 1 py Val( 2p) 1.31599 -0.33553 7 N 1 py Ryd( 3p) 0.00100 0.84128 8 N 1 pz Val( 2p) 1.62719 -0.33260 9 N 1 pz Ryd( 3p) 0.00120 0.68403 10 N 1 dxy Ryd( 3d) 0.00135 1.64455 11 N 1 dxz Ryd( 3d) 0.00374 1.65379 12 N 1 dyz Ryd( 3d) 0.00374 1.65379 13 N 1 dx2y2 Ryd( 3d) 0.00135 1.64455 14 N 1 dz2 Ryd( 3d) 0.00297 1.63227 15 I 2 S Val( 5S) 1.91739 -0.65487 16 I 2 S Ryd( 6S) 0.00071 9.64135 17 I 2 px Val( 5p) 1.98873 -0.29522 18 I 2 px Ryd( 6p) 0.00174 0.41315 19 I 2 py Val( 5p) 0.93603 -0.24271 20 I 2 py Ryd( 6p) 0.00373 0.48228 21 I 2 pz Val( 5p) 1.79726 -0.28070 22 I 2 pz Ryd( 6p) 0.00216 0.38486 23 I 3 S Val( 5S) 1.91739 -0.65487 24 I 3 S Ryd( 6S) 0.00071 9.64135 25 I 3 px Val( 5p) 1.19921 -0.25583 26 I 3 px Ryd( 6p) 0.00323 0.46500 27 I 3 py Val( 5p) 1.72555 -0.28209 28 I 3 py Ryd( 6p) 0.00224 0.43043 29 I 3 pz Val( 5p) 1.79726 -0.28070 30 I 3 pz Ryd( 6p) 0.00216 0.38486 31 I 4 S Val( 5S) 1.91739 -0.65487 32 I 4 S Ryd( 6S) 0.00071 9.64135 33 I 4 px Val( 5p) 1.19921 -0.25583 34 I 4 px Ryd( 6p) 0.00323 0.46500 35 I 4 py Val( 5p) 1.72555 -0.28209 36 I 4 py Ryd( 6p) 0.00224 0.43043 37 I 4 pz Val( 5p) 1.79726 -0.28070 38 I 4 pz Ryd( 6p) 0.00216 0.38486 [138 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.05676 1.99992 6.03992 0.01692 8.05676 I 2 0.35225 46.00000 6.63941 0.00834 52.64775 I 3 0.35225 46.00000 6.63941 0.00834 52.64775 I 4 0.35225 46.00000 6.63941 0.00834 52.64775 ======================================================================= * Total * 0.00000 139.99992 25.95815 0.04194 166.00000 Natural Population -------------------------------------------------------- Effective Core 138.00000 Core 1.99992 ( 99.9959% of 2) Valence 25.95815 ( 99.8390% of 26) Natural Minimal Basis 165.95806 ( 99.9747% of 166) Natural Rydberg Basis 0.04194 ( 0.0253% of 166) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.78)2p( 4.26)3d( 0.01) I 2 [core]5S( 1.92)5p( 4.72)6p( 0.01) I 3 [core]5S( 1.92)5p( 4.72)6p( 0.01) I 4 [core]5S( 1.92)5p( 4.72)6p( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 165.88761 0.11239 1 3 0 10 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 138.00000 Core 1.99992 ( 99.996% of 2) Valence Lewis 25.88769 ( 99.568% of 26) ================== ============================ Total Lewis 165.88761 ( 99.932% of 166) ----------------------------------------------------- Valence non-Lewis 0.09785 ( 0.059% of 166) Rydberg non-Lewis 0.01454 ( 0.009% of 166) ================== ============================ Total non-Lewis 0.11239 ( 0.068% of 166) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99712) BD ( 1) N 1 - I 2 ( 67.10%) 0.8191* N 1 s( 12.32%)p 7.10( 87.47%)d 0.02( 0.21%) 0.0000 0.3510 0.0011 0.0000 0.0000 0.8152 0.0025 -0.4583 0.0094 0.0000 0.0000 -0.0417 -0.0179 0.0078 ( 32.90%) 0.5736* I 2 s( 5.71%)p16.51( 94.29%) 0.2372 0.0293 0.0000 0.0000 -0.8908 0.0693 0.3785 -0.0366 2. (1.99712) BD ( 1) N 1 - I 3 ( 67.10%) 0.8191* N 1 s( 12.32%)p 7.10( 87.47%)d 0.02( 0.21%) 0.0000 0.3510 0.0011 0.7060 0.0022 -0.4076 -0.0013 -0.4583 0.0094 -0.0155 -0.0361 0.0208 0.0089 0.0078 ( 32.90%) 0.5736* I 3 s( 5.71%)p16.51( 94.29%) 0.2372 0.0293 -0.7714 0.0601 0.4454 -0.0347 0.3785 -0.0366 3. (1.99712) BD ( 1) N 1 - I 4 ( 67.10%) 0.8191* N 1 s( 12.32%)p 7.10( 87.47%)d 0.02( 0.21%) 0.0000 -0.3510 -0.0011 0.7060 0.0022 0.4076 0.0013 0.4583 -0.0094 -0.0155 -0.0361 -0.0208 -0.0089 -0.0078 ( 32.90%) 0.5736* I 4 s( 5.71%)p16.51( 94.29%) -0.2372 -0.0293 -0.7714 0.0601 -0.4454 0.0347 -0.3785 0.0366 4. (1.99992) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99862) LP ( 1) N 1 s( 62.97%)p 0.59( 36.91%)d 0.00( 0.11%) 0.0000 0.7936 0.0000 0.0000 0.0000 0.0000 0.0000 0.6074 0.0131 0.0000 0.0000 0.0000 0.0000 -0.0338 6. (1.99967) LP ( 1) I 2 s( 59.62%)p 0.68( 40.38%) 0.7722 -0.0022 0.0000 0.0000 -0.0641 -0.0144 -0.6320 -0.0024 7. (1.98912) LP ( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 0.0141 0.0000 0.0000 0.0000 0.0000 8. (1.97711) LP ( 3) I 2 s( 34.74%)p 1.88( 65.26%) 0.5894 -0.0007 0.0000 0.0000 0.4436 0.0030 0.6751 0.0104 9. (1.99967) LP ( 1) I 3 s( 59.62%)p 0.68( 40.38%) 0.7722 -0.0022 -0.0555 -0.0124 0.0320 0.0072 -0.6320 -0.0024 10. (1.98912) LP ( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.0070 0.8659 0.0122 0.0000 0.0000 11. (1.97711) LP ( 3) I 3 s( 34.74%)p 1.88( 65.26%) 0.5894 -0.0007 0.3841 0.0026 -0.2218 -0.0015 0.6751 0.0104 12. (1.99967) LP ( 1) I 4 s( 59.62%)p 0.68( 40.38%) 0.7722 -0.0022 0.0555 0.0124 0.0320 0.0072 -0.6320 -0.0024 13. (1.98912) LP ( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 -0.0070 0.8659 0.0122 0.0000 0.0000 14. (1.97711) LP ( 3) I 4 s( 34.74%)p 1.88( 65.26%) 0.5894 -0.0007 -0.3841 -0.0026 -0.2218 -0.0015 0.6751 0.0104 15. (0.00142) RY*( 1) N 1 s( 0.00%)p 1.00( 60.31%)d 0.66( 39.69%) 0.0000 0.0000 0.0000 -0.0168 0.7764 0.0000 0.0000 0.0000 0.0000 -0.6299 -0.0112 0.0000 0.0000 0.0000 16. (0.00142) RY*( 2) N 1 s( 0.00%)p 1.00( 60.31%)d 0.66( 39.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0168 0.7764 0.0000 0.0000 0.0000 0.0000 -0.0112 -0.6299 0.0000 17. (0.00093) RY*( 3) N 1 s( 58.17%)p 0.04( 2.49%)d 0.68( 39.34%) 0.0000 -0.0094 0.7626 0.0000 0.0000 0.0000 0.0000 -0.0192 -0.1567 0.0000 0.0000 0.0000 0.0000 -0.6272 18. (0.00058) RY*( 4) N 1 s( 0.00%)p 1.00( 17.74%)d 4.64( 82.26%) 0.0000 0.0000 0.0000 0.0272 -0.4203 0.0000 0.0000 0.0000 0.0000 -0.5318 0.7347 0.0000 0.0000 0.0000 19. (0.00058) RY*( 5) N 1 s( 0.00%)p 1.00( 17.74%)d 4.64( 82.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0272 0.4203 0.0000 0.0000 0.0000 0.0000 -0.7347 0.5318 0.0000 20. (0.00049) RY*( 6) N 1 s( 7.78%)p11.73( 91.23%)d 0.13( 0.99%) 0.0000 -0.0179 0.2783 0.0000 0.0000 0.0000 0.0000 0.0083 0.9551 0.0000 0.0000 0.0000 0.0000 0.0997 21. (0.00018) RY*( 7) N 1 s( 0.00%)p 1.00( 22.26%)d 3.49( 77.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0455 0.4696 0.0000 0.0000 0.0000 0.0000 0.6763 0.5656 0.0000 22. (0.00018) RY*( 8) N 1 s( 0.00%)p 1.00( 22.26%)d 3.49( 77.74%) 0.0000 0.0000 0.0000 0.0455 0.4696 0.0000 0.0000 0.0000 0.0000 0.5656 0.6763 0.0000 0.0000 0.0000 23. (0.00001) RY*( 9) N 1 s( 34.13%)p 0.19( 6.33%)d 1.74( 59.54%) 24. (0.00135) RY*( 1) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0141 0.9999 0.0000 0.0000 0.0000 0.0000 25. (0.00099) RY*( 2) I 2 s( 8.75%)p10.43( 91.25%) 0.0013 0.2958 0.0000 0.0000 -0.0159 0.1916 -0.0058 0.9357 26. (0.00056) RY*( 3) I 2 s( 26.31%)p 2.80( 73.69%) -0.0096 0.5128 0.0000 0.0000 0.0731 0.7911 -0.0377 -0.3231 27. (0.00002) RY*( 4) I 2 s( 64.87%)p 0.54( 35.13%) 28. (0.00135) RY*( 1) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0070 0.5000 -0.0122 0.8659 0.0000 0.0000 29. (0.00099) RY*( 2) I 3 s( 8.75%)p10.43( 91.25%) 0.0013 0.2958 -0.0138 0.1660 0.0080 -0.0958 -0.0058 0.9357 30. (0.00056) RY*( 3) I 3 s( 26.31%)p 2.80( 73.69%) -0.0096 0.5128 0.0633 0.6851 -0.0366 -0.3955 -0.0377 -0.3231 31. (0.00002) RY*( 4) I 3 s( 64.87%)p 0.54( 35.13%) 32. (0.00135) RY*( 1) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0070 -0.5000 -0.0122 0.8659 0.0000 0.0000 33. (0.00099) RY*( 2) I 4 s( 8.75%)p10.43( 91.25%) 0.0013 0.2958 0.0138 -0.1660 0.0080 -0.0958 -0.0058 0.9357 34. (0.00056) RY*( 3) I 4 s( 26.31%)p 2.80( 73.69%) -0.0096 0.5128 -0.0633 -0.6851 -0.0366 -0.3955 -0.0377 -0.3231 35. (0.00002) RY*( 4) I 4 s( 64.87%)p 0.54( 35.13%) 36. (0.03262) BD*( 1) N 1 - I 2 ( 32.90%) 0.5736* N 1 s( 12.32%)p 7.10( 87.47%)d 0.02( 0.21%) 0.0000 -0.3510 -0.0011 0.0000 0.0000 -0.8152 -0.0025 0.4583 -0.0094 0.0000 0.0000 0.0417 0.0179 -0.0078 ( 67.10%) -0.8191* I 2 s( 5.71%)p16.51( 94.29%) -0.2372 -0.0293 0.0000 0.0000 0.8908 -0.0693 -0.3785 0.0366 37. (0.03262) BD*( 1) N 1 - I 3 ( 32.90%) 0.5736* N 1 s( 12.32%)p 7.10( 87.47%)d 0.02( 0.21%) 0.0000 -0.3510 -0.0011 -0.7060 -0.0022 0.4076 0.0013 0.4583 -0.0094 0.0155 0.0361 -0.0208 -0.0089 -0.0078 ( 67.10%) -0.8191* I 3 s( 5.71%)p16.51( 94.29%) -0.2372 -0.0293 0.7714 -0.0601 -0.4454 0.0347 -0.3785 0.0366 38. (0.03262) BD*( 1) N 1 - I 4 ( 32.90%) 0.5736* N 1 s( 12.32%)p 7.10( 87.47%)d 0.02( 0.21%) 0.0000 0.3510 0.0011 -0.7060 -0.0022 -0.4076 -0.0013 -0.4583 0.0094 0.0155 0.0361 0.0208 0.0089 0.0078 ( 67.10%) -0.8191* I 4 s( 5.71%)p16.51( 94.29%) 0.2372 0.0293 0.7714 -0.0601 0.4454 -0.0347 0.3785 -0.0366 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - I 2 113.0 90.0 118.8 90.0 5.8 -- -- -- 2. BD ( 1) N 1 - I 3 113.0 330.0 118.8 330.0 5.8 -- -- -- 3. BD ( 1) N 1 - I 4 113.0 210.0 118.8 210.0 5.8 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 6. LP ( 1) I 2 -- -- 173.0 270.0 -- -- -- -- 7. LP ( 2) I 2 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 3) I 2 -- -- 33.1 90.0 -- -- -- -- 9. LP ( 1) I 3 -- -- 173.0 150.0 -- -- -- -- 10. LP ( 2) I 3 -- -- 90.0 60.0 -- -- -- -- 11. LP ( 3) I 3 -- -- 33.1 330.0 -- -- -- -- 12. LP ( 1) I 4 -- -- 173.0 30.0 -- -- -- -- 13. LP ( 2) I 4 -- -- 90.0 120.0 -- -- -- -- 14. LP ( 3) I 4 -- -- 33.1 210.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 7. LP ( 2) I 2 / 15. RY*( 1) N 1 0.61 1.36 0.026 7. LP ( 2) I 2 / 37. BD*( 1) N 1 - I 3 0.61 0.27 0.011 7. LP ( 2) I 2 / 38. BD*( 1) N 1 - I 4 0.61 0.27 0.011 8. LP ( 3) I 2 / 37. BD*( 1) N 1 - I 3 1.68 0.39 0.023 8. LP ( 3) I 2 / 38. BD*( 1) N 1 - I 4 1.68 0.39 0.023 10. LP ( 2) I 3 / 36. BD*( 1) N 1 - I 2 0.61 0.27 0.011 10. LP ( 2) I 3 / 38. BD*( 1) N 1 - I 4 0.61 0.27 0.011 11. LP ( 3) I 3 / 36. BD*( 1) N 1 - I 2 1.68 0.39 0.023 11. LP ( 3) I 3 / 38. BD*( 1) N 1 - I 4 1.68 0.39 0.023 13. LP ( 2) I 4 / 36. BD*( 1) N 1 - I 2 0.61 0.27 0.011 13. LP ( 2) I 4 / 37. BD*( 1) N 1 - I 3 0.61 0.27 0.011 14. LP ( 3) I 4 / 36. BD*( 1) N 1 - I 2 1.68 0.39 0.023 14. LP ( 3) I 4 / 37. BD*( 1) N 1 - I 3 1.68 0.39 0.023 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (I3N) 1. BD ( 1) N 1 - I 2 1.99712 -0.58733 2. BD ( 1) N 1 - I 3 1.99712 -0.58733 3. BD ( 1) N 1 - I 4 1.99712 -0.58733 4. CR ( 1) N 1 1.99992 -14.33948 5. LP ( 1) N 1 1.99862 -0.59312 6. LP ( 1) I 2 1.99967 -0.52435 7. LP ( 2) I 2 1.98912 -0.29537 15(v),37(v),38(v) 8. LP ( 3) I 2 1.97711 -0.41773 37(v),38(v) 9. LP ( 1) I 3 1.99967 -0.52435 10. LP ( 2) I 3 1.98912 -0.29537 36(v),38(v) 11. LP ( 3) I 3 1.97711 -0.41773 36(v),38(v) 12. LP ( 1) I 4 1.99967 -0.52435 13. LP ( 2) I 4 1.98912 -0.29537 36(v),37(v) 14. LP ( 3) I 4 1.97711 -0.41773 36(v),37(v) 15. RY*( 1) N 1 0.00142 1.06772 16. RY*( 2) N 1 0.00142 1.06772 17. RY*( 3) N 1 0.00093 1.20391 18. RY*( 4) N 1 0.00058 1.45562 19. RY*( 5) N 1 0.00058 1.45562 20. RY*( 6) N 1 0.00049 0.72297 21. RY*( 7) N 1 0.00018 1.61807 22. RY*( 8) N 1 0.00018 1.61807 23. RY*( 9) N 1 0.00001 1.44093 24. RY*( 1) I 2 0.00135 0.41330 25. RY*( 2) I 2 0.00099 1.21500 26. RY*( 3) I 2 0.00056 3.56771 27. RY*( 4) I 2 0.00002 5.69390 28. RY*( 1) I 3 0.00135 0.41330 29. RY*( 2) I 3 0.00099 1.21500 30. RY*( 3) I 3 0.00056 3.56771 31. RY*( 4) I 3 0.00002 5.69390 32. RY*( 1) I 4 0.00135 0.41330 33. RY*( 2) I 4 0.00099 1.21500 34. RY*( 3) I 4 0.00056 3.56771 35. RY*( 4) I 4 0.00002 5.69390 36. BD*( 1) N 1 - I 2 0.03262 -0.02850 37. BD*( 1) N 1 - I 3 0.03262 -0.02850 38. BD*( 1) N 1 - I 4 0.03262 -0.02850 ------------------------------- Total Lewis 165.88761 ( 99.9323%) Valence non-Lewis 0.09785 ( 0.0589%) Rydberg non-Lewis 0.01454 ( 0.0088%) ------------------------------- Total unit 1 166.00000 (100.0000%) Charge unit 1 0.00000 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 0.013569253 2 53 0.056252560 -0.032477430 -0.004523084 3 53 -0.056252560 -0.032477430 -0.004523084 4 53 0.000000000 0.064954861 -0.004523084 ------------------------------------------------------------------- Cartesian Forces: Max 0.064954861 RMS 0.032790880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061566118 RMS 0.052705059 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16708 R2 0.00000 0.16708 R3 0.00000 0.00000 0.16708 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.09753 0.16708 0.16708 0.16708 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-8.22317546D-02 EMin= 9.75286950D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.577 Iteration 1 RMS(Cart)= 0.18207650 RMS(Int)= 0.01004586 Iteration 2 RMS(Cart)= 0.00777988 RMS(Int)= 0.00759328 Iteration 3 RMS(Cart)= 0.00019291 RMS(Int)= 0.00759245 Iteration 4 RMS(Cart)= 0.00000331 RMS(Int)= 0.00759245 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00759245 ClnCor: largest displacement from symmetrization is 3.85D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.83614 0.06157 0.00000 0.14239 0.13126 3.96740 R2 3.83614 0.06157 0.00000 0.14239 0.13126 3.96740 R3 3.83614 0.06157 0.00000 0.14239 0.13126 3.96740 A1 1.84562 0.01155 0.00000 0.07615 0.08587 1.93150 A2 1.84562 0.04985 0.00000 0.10741 0.08587 1.93150 A3 1.84562 0.04985 0.00000 0.10741 0.08587 1.93150 D1 1.95245 0.05450 0.00000 0.17483 0.19524 2.14769 Item Value Threshold Converged? Maximum Force 0.061566 0.000450 NO RMS Force 0.052705 0.000300 NO Maximum Displacement 0.236167 0.001800 NO RMS Displacement 0.175763 0.001200 NO Predicted change in Energy=-3.731107D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.656526 2 53 0 1.726752 -0.996940 -0.000869 3 53 0 -1.726752 -0.996940 -0.000869 4 53 0 0.000000 1.993881 -0.000869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.099459 0.000000 3 I 2.099459 3.453503 0.000000 4 I 2.099459 3.453503 3.453503 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 0.629674 2 53 0 0.000000 1.993881 -0.027721 3 53 0 1.726752 -0.996940 -0.027721 4 53 0 -1.726752 -0.996940 -0.027721 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6627161 0.6627161 0.3339139 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 25 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 24 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 59.5766203747 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 8.03D-02 NBF= 24 14 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 24 14 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\NH3\NH3_OPT_FREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.05D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1161146. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -88.8033874342 A.U. after 14 cycles NFock= 14 Conv=0.74D-08 -V/T= 2.3891 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.010443429 2 53 0.019634089 -0.011335747 -0.003481143 3 53 -0.019634089 -0.011335747 -0.003481143 4 53 0.000000000 0.022671493 -0.003481143 ------------------------------------------------------------------- Cartesian Forces: Max 0.022671493 RMS 0.011858225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022621416 RMS 0.015989761 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.71D-02 DEPred=-3.73D-02 R= 7.27D-01 TightC=F SS= 1.41D+00 RLast= 3.35D-01 DXNew= 5.0454D-01 1.0037D+00 Trust test= 7.27D-01 RLast= 3.35D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18095 R2 0.01386 0.18095 R3 0.01386 0.01386 0.18095 A1 -0.01995 -0.01995 -0.01995 0.22126 A2 0.01856 0.01856 0.01856 -0.01815 0.27359 A3 0.01856 0.01856 0.01856 -0.01815 0.02359 D1 0.05162 0.05162 0.05162 0.01370 0.05602 A3 D1 A3 0.27359 D1 0.05602 0.05977 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.10169 0.16708 0.16708 0.19600 0.25000 Eigenvalues --- 0.36345 RFO step: Lambda=-2.54582075D-03 EMin= 1.01685984D-01 Quartic linear search produced a step of 0.64134. Iteration 1 RMS(Cart)= 0.10766089 RMS(Int)= 0.00472051 Iteration 2 RMS(Cart)= 0.00139000 RMS(Int)= 0.00454631 Iteration 3 RMS(Cart)= 0.00001279 RMS(Int)= 0.00454630 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00454630 ClnCor: largest displacement from symmetrization is 4.72D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96740 0.02262 0.08418 0.05624 0.15383 4.12124 R2 3.96740 0.02262 0.08418 0.05624 0.15383 4.12124 R3 3.96740 0.02262 0.08418 0.05624 0.15383 4.12124 A1 1.93150 0.00085 0.05508 0.00218 0.02036 1.95185 A2 1.93150 0.00764 0.05508 -0.04705 0.02036 1.95185 A3 1.93150 0.00764 0.05508 -0.04705 0.02036 1.95185 D1 2.14769 0.01171 0.12522 -0.06267 0.05677 2.20446 Item Value Threshold Converged? Maximum Force 0.022621 0.000450 NO RMS Force 0.015990 0.000300 NO Maximum Displacement 0.173441 0.001800 NO RMS Displacement 0.114235 0.001200 NO Predicted change in Energy=-2.116190D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.642747 2 53 0 1.806236 -1.042831 0.005425 3 53 0 -1.806236 -1.042831 0.005425 4 53 0 0.000000 2.085662 0.005425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.180864 0.000000 3 I 2.180864 3.612473 0.000000 4 I 2.180864 3.612473 3.612473 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 0.610447 2 53 0 0.000000 2.085662 -0.026875 3 53 0 1.806236 -1.042831 -0.026875 4 53 0 -1.806236 -1.042831 -0.026875 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6063273 0.6063273 0.3051722 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 57.2023809440 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 8.51D-02 NBF= 24 14 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 24 14 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\NH3\NH3_OPT_FREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.05D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1161146. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -88.8084203676 A.U. after 16 cycles NFock= 16 Conv=0.30D-09 -V/T= 2.3932 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.003815168 2 53 -0.000779699 0.000450159 -0.001271723 3 53 0.000779699 0.000450159 -0.001271723 4 53 0.000000000 -0.000900318 -0.001271723 ------------------------------------------------------------------- Cartesian Forces: Max 0.003815168 RMS 0.001349045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004878325 RMS 0.002427726 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.03D-03 DEPred=-2.12D-03 R= 2.38D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 8.4853D-01 8.2409D-01 Trust test= 2.38D+00 RLast= 2.75D-01 DXMaxT set to 8.24D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15807 R2 -0.00902 0.15807 R3 -0.00902 -0.00902 0.15807 A1 -0.00927 -0.00927 -0.00927 0.22238 A2 0.00560 0.00560 0.00560 -0.01125 0.26695 A3 0.00560 0.00560 0.00560 -0.01125 0.01695 D1 0.02696 0.02696 0.02696 0.02267 0.04216 A3 D1 A3 0.26695 D1 0.04216 0.03463 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09506 0.15949 0.16708 0.16708 0.25000 Eigenvalues --- 0.29123 RFO step: Lambda=-2.09154547D-04 EMin= 9.50634950D-02 Quartic linear search produced a step of -0.06233. Iteration 1 RMS(Cart)= 0.02072582 RMS(Int)= 0.00032509 Iteration 2 RMS(Cart)= 0.00030167 RMS(Int)= 0.00017140 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00017140 ClnCor: largest displacement from symmetrization is 1.19D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12124 -0.00049 -0.00959 0.01150 0.00157 4.12280 R2 4.12124 -0.00049 -0.00959 0.01150 0.00157 4.12280 R3 4.12124 -0.00049 -0.00959 0.01150 0.00157 4.12280 A1 1.95185 -0.00023 -0.00127 -0.01208 -0.01294 1.93891 A2 1.95185 -0.00289 -0.00127 -0.01107 -0.01294 1.93891 A3 1.95185 -0.00289 -0.00127 -0.01107 -0.01294 1.93891 D1 2.20446 -0.00488 -0.00354 -0.03368 -0.03667 2.16779 Item Value Threshold Converged? Maximum Force 0.004878 0.000450 NO RMS Force 0.002428 0.000300 NO Maximum Displacement 0.041795 0.001800 NO RMS Displacement 0.021003 0.001200 NO Predicted change in Energy=-1.221390D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.664864 2 53 0 1.798978 -1.038640 -0.001987 3 53 0 -1.798978 -1.038640 -0.001987 4 53 0 0.000000 2.077280 -0.001987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.181693 0.000000 3 I 2.181693 3.597955 0.000000 4 I 2.181693 3.597955 3.597955 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 0.638731 2 53 0 0.000000 2.077280 -0.028120 3 53 0 1.798978 -1.038640 -0.028120 4 53 0 -1.798978 -1.038640 -0.028120 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6108135 0.6108135 0.3076399 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 57.2757105997 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: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\NH3\NH3_OPT_FREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.05D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1161146. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -88.8085778400 A.U. after 13 cycles NFock= 13 Conv=0.33D-09 -V/T= 2.3932 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.001132496 2 53 0.000085492 -0.000049359 -0.000377499 3 53 -0.000085492 -0.000049359 -0.000377499 4 53 0.000000000 0.000098717 -0.000377499 ------------------------------------------------------------------- Cartesian Forces: Max 0.001132496 RMS 0.000380712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001067514 RMS 0.000558213 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.57D-04 DEPred=-1.22D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 4.31D-02 DXNew= 1.3859D+00 1.2918D-01 Trust test= 1.29D+00 RLast= 4.31D-02 DXMaxT set to 8.24D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15749 R2 -0.00960 0.15749 R3 -0.00960 -0.00960 0.15749 A1 -0.01371 -0.01371 -0.01371 0.17314 A2 0.00128 0.00128 0.00128 -0.07759 0.19458 A3 0.00128 0.00128 0.00128 -0.07759 -0.05542 D1 0.02890 0.02890 0.02890 -0.00369 0.03887 A3 D1 A3 0.19458 D1 0.03887 0.08150 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08090 0.15349 0.16708 0.16708 0.25000 Eigenvalues --- 0.26475 RFO step: Lambda=-3.79383355D-06 EMin= 8.09002375D-02 Quartic linear search produced a step of 0.28538. Iteration 1 RMS(Cart)= 0.00629645 RMS(Int)= 0.00008512 Iteration 2 RMS(Cart)= 0.00003467 RMS(Int)= 0.00007989 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007989 ClnCor: largest displacement from symmetrization is 1.41D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12280 0.00021 0.00045 0.00315 0.00364 4.12644 R2 4.12280 0.00021 0.00045 0.00315 0.00364 4.12644 R3 4.12280 0.00021 0.00045 0.00315 0.00364 4.12644 A1 1.93891 -0.00007 -0.00369 -0.00030 -0.00422 1.93469 A2 1.93891 -0.00067 -0.00369 -0.00050 -0.00422 1.93469 A3 1.93891 -0.00067 -0.00369 -0.00050 -0.00422 1.93469 D1 2.16779 -0.00107 -0.01046 -0.00112 -0.01151 2.15628 Item Value Threshold Converged? Maximum Force 0.001068 0.000450 NO RMS Force 0.000558 0.000300 NO Maximum Displacement 0.014049 0.001800 NO RMS Displacement 0.006300 0.001200 NO Predicted change in Energy=-1.065432D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.672299 2 53 0 1.797956 -1.038050 -0.004460 3 53 0 -1.797956 -1.038050 -0.004460 4 53 0 0.000000 2.076101 -0.004460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183620 0.000000 3 I 2.183620 3.595912 0.000000 4 I 2.183620 3.595912 3.595912 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 0.648221 2 53 0 0.000000 2.076101 -0.028538 3 53 0 1.797956 -1.038050 -0.028538 4 53 0 -1.797956 -1.038050 -0.028538 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6113697 0.6113697 0.3079896 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 57.2565259556 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: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\NH3\NH3_OPT_FREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=1161146. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. SCF Done: E(RB3LYP) = -88.8085885068 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.3932 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000062866 2 53 0.000055567 -0.000032082 -0.000020955 3 53 -0.000055567 -0.000032082 -0.000020955 4 53 0.000000000 0.000064163 -0.000020955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064163 RMS 0.000038319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067498 RMS 0.000044188 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.07D-05 DEPred=-1.07D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-02 DXNew= 1.3859D+00 4.5072D-02 Trust test= 1.00D+00 RLast= 1.50D-02 DXMaxT set to 8.24D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15614 R2 -0.01094 0.15614 R3 -0.01094 -0.01094 0.15614 A1 -0.00077 -0.00077 -0.00077 0.16860 A2 0.01138 0.01138 0.01138 -0.07939 0.19736 A3 0.01138 0.01138 0.01138 -0.07939 -0.05264 D1 0.02209 0.02209 0.02209 0.00150 0.04530 A3 D1 A3 0.19736 D1 0.04530 0.07992 ITU= 1 1 1 1 0 Eigenvalues --- 0.07802 0.15513 0.16708 0.16708 0.25000 Eigenvalues --- 0.27196 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-3.91674460D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03734 -0.03734 Iteration 1 RMS(Cart)= 0.00033297 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000079 ClnCor: largest displacement from symmetrization is 2.99D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12644 0.00007 0.00014 0.00044 0.00057 4.12702 R2 4.12644 0.00007 0.00014 0.00044 0.00057 4.12702 R3 4.12644 0.00007 0.00014 0.00044 0.00057 4.12702 A1 1.93469 0.00000 -0.00016 0.00004 -0.00012 1.93458 A2 1.93469 0.00000 -0.00016 0.00004 -0.00012 1.93458 A3 1.93469 0.00000 -0.00016 0.00004 -0.00012 1.93458 D1 2.15628 0.00000 -0.00043 0.00012 -0.00031 2.15597 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.000492 0.001800 YES RMS Displacement 0.000333 0.001200 YES Predicted change in Energy=-5.803179D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1836 -DE/DX = 0.0001 ! ! R2 R(1,3) 2.1836 -DE/DX = 0.0001 ! ! R3 R(1,4) 2.1836 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 110.8498 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.8498 -DE/DX = 0.0 ! ! A3 A(3,1,4) 110.8498 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 123.5457 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.672299 2 53 0 1.797956 -1.038050 -0.004460 3 53 0 -1.797956 -1.038050 -0.004460 4 53 0 0.000000 2.076101 -0.004460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183620 0.000000 3 I 2.183620 3.595912 0.000000 4 I 2.183620 3.595912 3.595912 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 0.648221 2 53 0 0.000000 2.076101 -0.028538 3 53 0 1.797956 -1.038050 -0.028538 4 53 0 -1.797956 -1.038050 -0.028538 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6113697 0.6113697 0.3079896 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.47087 -0.87773 -0.70076 -0.70076 -0.63511 Alpha occ. eigenvalues -- -0.42277 -0.42277 -0.37574 -0.30236 -0.30236 Alpha occ. eigenvalues -- -0.28095 -0.28095 -0.26769 -0.25776 Alpha virt. eigenvalues -- -0.16901 -0.09067 -0.09067 0.34122 0.34666 Alpha virt. eigenvalues -- 0.34666 0.36521 0.36521 0.36914 0.40342 Alpha virt. eigenvalues -- 0.40342 0.44568 0.69020 0.78032 0.78032 Alpha virt. eigenvalues -- 0.99455 1.62984 1.62984 1.67663 1.70554 Alpha virt. eigenvalues -- 1.70554 8.59209 10.07991 10.07991 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.47087 -0.87773 -0.70076 -0.70076 -0.63511 1 1 N 1S 0.99528 -0.18760 0.00000 0.00000 -0.11264 2 2S 0.02898 0.38285 0.00000 0.00000 0.24385 3 2PX 0.00000 0.00000 0.13189 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.13189 0.00000 5 2PZ -0.00177 -0.07464 0.00000 0.00000 0.00050 6 3S -0.01255 0.48005 0.00000 0.00000 0.36329 7 3PX 0.00000 0.00000 0.07837 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07837 0.00000 9 3PZ 0.00176 -0.07218 0.00000 0.00000 -0.01436 10 4D 0 0.00015 -0.00961 0.00000 0.00000 -0.00323 11 4D+1 0.00000 0.00000 -0.01238 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00000 -0.01238 0.00000 13 4D+2 0.00000 0.00000 0.00000 -0.00961 0.00000 14 4D-2 0.00000 0.00000 -0.00961 0.00000 0.00000 15 2 I 1S 0.00010 0.09226 0.00000 0.31436 -0.21107 16 2S 0.00122 0.12301 0.00000 0.49980 -0.35873 17 3PX 0.00000 0.00000 0.01548 0.00000 0.00000 18 3PY -0.00057 -0.06095 0.00000 -0.03314 -0.04814 19 3PZ 0.00010 0.01389 0.00000 0.00981 0.02232 20 4PX 0.00000 0.00000 0.00034 0.00000 0.00000 21 4PY -0.00109 0.00310 0.00000 -0.01107 -0.00986 22 4PZ 0.00033 0.00126 0.00000 -0.00423 0.00883 23 3 I 1S 0.00010 0.09226 0.27225 -0.15718 -0.21107 24 2S 0.00122 0.12301 0.43284 -0.24990 -0.35873 25 3PX -0.00049 -0.05278 -0.02098 0.02105 -0.04169 26 3PY 0.00029 0.03047 0.02105 0.00332 0.02407 27 3PZ 0.00010 0.01389 0.00850 -0.00491 0.02232 28 4PX -0.00094 0.00269 -0.00821 0.00494 -0.00854 29 4PY 0.00055 -0.00155 0.00494 -0.00251 0.00493 30 4PZ 0.00033 0.00126 -0.00367 0.00212 0.00883 31 4 I 1S 0.00010 0.09226 -0.27225 -0.15718 -0.21107 32 2S 0.00122 0.12301 -0.43284 -0.24990 -0.35873 33 3PX 0.00049 0.05278 -0.02098 -0.02105 0.04169 34 3PY 0.00029 0.03047 -0.02105 0.00332 0.02407 35 3PZ 0.00010 0.01389 -0.00850 -0.00491 0.02232 36 4PX 0.00094 -0.00269 -0.00821 -0.00494 0.00854 37 4PY 0.00055 -0.00155 -0.00494 -0.00251 0.00493 38 4PZ 0.00033 0.00126 0.00367 0.00212 0.00883 6 7 8 9 10 (E)--O (E)--O (A1)--O (E)--O (E)--O Eigenvalues -- -0.42277 -0.42277 -0.37574 -0.30236 -0.30236 1 1 N 1S 0.00000 0.00000 -0.04098 0.00000 0.00000 2 2S 0.00000 0.00000 0.10894 0.00000 0.00000 3 2PX 0.41177 0.00000 0.00000 -0.09221 0.00000 4 2PY 0.00000 0.41177 0.00000 0.00000 -0.09221 5 2PZ 0.00000 0.00000 0.40696 0.00000 0.00000 6 3S 0.00000 0.00000 0.12531 0.00000 0.00000 7 3PX 0.32405 0.00000 0.00000 -0.06062 0.00000 8 3PY 0.00000 0.32405 0.00000 0.00000 -0.06062 9 3PZ 0.00000 0.00000 0.32571 0.00000 0.00000 10 4D 0 0.00000 0.00000 -0.02355 0.00000 0.00000 11 4D+1 -0.02422 0.00000 0.00000 -0.00184 0.00000 12 4D-1 0.00000 -0.02422 0.00000 0.00000 -0.00184 13 4D+2 0.00000 -0.00785 0.00000 0.00000 0.01668 14 4D-2 -0.00785 0.00000 0.00000 0.01668 0.00000 15 2 I 1S 0.00000 -0.09258 0.01955 0.00000 -0.00583 16 2S 0.00000 -0.19958 0.04746 0.00000 -0.00783 17 3PX 0.11485 0.00000 0.00000 0.38435 0.00000 18 3PY 0.00000 -0.27960 0.13767 0.00000 0.03751 19 3PZ 0.00000 0.11355 0.15695 0.00000 -0.25126 20 4PX 0.07181 0.00000 0.00000 0.34134 0.00000 21 4PY 0.00000 -0.14644 0.09884 0.00000 0.01047 22 4PZ 0.00000 0.05020 0.13000 0.00000 -0.20828 23 3 I 1S -0.08017 0.04629 0.01955 -0.00505 0.00291 24 2S -0.17284 0.09979 0.04746 -0.00678 0.00391 25 3PX -0.18099 0.17080 0.11922 0.12422 0.15019 26 3PY 0.17080 0.01624 -0.06883 0.15019 0.29764 27 3PZ 0.09833 -0.05677 0.15695 -0.21759 0.12563 28 4PX -0.09187 0.09451 0.08560 0.09318 0.14327 29 4PY 0.09451 0.01725 -0.04942 0.14327 0.25862 30 4PZ 0.04348 -0.02510 0.13000 -0.18037 0.10414 31 4 I 1S 0.08017 0.04629 0.01955 0.00505 0.00291 32 2S 0.17284 0.09979 0.04746 0.00678 0.00391 33 3PX -0.18099 -0.17080 -0.11922 0.12422 -0.15019 34 3PY -0.17080 0.01624 -0.06883 -0.15019 0.29764 35 3PZ -0.09833 -0.05677 0.15695 0.21759 0.12563 36 4PX -0.09187 -0.09451 -0.08560 0.09318 -0.14327 37 4PY -0.09451 0.01725 -0.04942 -0.14327 0.25862 38 4PZ -0.04348 -0.02510 0.13000 0.18037 0.10414 11 12 13 14 15 (E)--O (E)--O (A2)--O (A1)--O (A1)--V Eigenvalues -- -0.28095 -0.28095 -0.26769 -0.25776 -0.16901 1 1 N 1S 0.00000 0.00000 0.00000 -0.06023 -0.07339 2 2S 0.00000 0.00000 0.00000 0.14209 0.13923 3 2PX -0.05503 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.05503 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.30802 -0.38281 6 3S 0.00000 0.00000 0.00000 0.28409 0.52648 7 3PX -0.03475 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.03475 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.25577 -0.36533 10 4D 0 0.00000 0.00000 0.00000 -0.00437 0.01578 11 4D+1 0.01204 0.00000 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.01204 0.00000 0.00000 0.00000 13 4D+2 0.00000 0.00667 0.00000 0.00000 0.00000 14 4D-2 0.00667 0.00000 0.00000 0.00000 0.00000 15 2 I 1S 0.00000 -0.00747 0.00000 -0.00868 -0.03135 16 2S 0.00000 -0.01645 0.00000 -0.00874 -0.07404 17 3PX 0.21462 0.00000 0.35319 0.00000 0.00000 18 3PY 0.00000 0.22831 0.00000 0.08921 0.27052 19 3PZ 0.00000 0.36775 0.00000 -0.28934 0.00001 20 4PX 0.19770 0.00000 0.31375 0.00000 0.00000 21 4PY 0.00000 0.19599 0.00000 0.06548 0.32851 22 4PZ 0.00000 0.32797 0.00000 -0.25934 -0.02125 23 3 I 1S -0.00647 0.00374 0.00000 -0.00868 -0.03135 24 2S -0.01425 0.00823 0.00000 -0.00874 -0.07404 25 3PX 0.22489 -0.00593 -0.17660 0.07726 0.23427 26 3PY -0.00593 0.21804 -0.30587 -0.04461 -0.13526 27 3PZ 0.31848 -0.18388 0.00000 -0.28934 0.00001 28 4PX 0.19642 0.00074 -0.15688 0.05671 0.28450 29 4PY 0.00074 0.19727 -0.27172 -0.03274 -0.16425 30 4PZ 0.28403 -0.16399 0.00000 -0.25934 -0.02125 31 4 I 1S 0.00647 0.00374 0.00000 -0.00868 -0.03135 32 2S 0.01425 0.00823 0.00000 -0.00874 -0.07404 33 3PX 0.22489 0.00593 -0.17660 -0.07726 -0.23427 34 3PY 0.00593 0.21804 0.30587 -0.04461 -0.13526 35 3PZ -0.31848 -0.18388 0.00000 -0.28934 0.00001 36 4PX 0.19642 -0.00074 -0.15688 -0.05671 -0.28450 37 4PY -0.00074 0.19727 0.27172 -0.03274 -0.16425 38 4PZ -0.28403 -0.16399 0.00000 -0.25934 -0.02125 16 17 18 19 20 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- -0.09067 -0.09067 0.34122 0.34666 0.34666 1 1 N 1S 0.00000 0.00000 -0.00646 0.00000 0.00000 2 2S 0.00000 0.00000 0.00985 0.00000 0.00000 3 2PX 0.48951 0.00000 0.00000 -0.22055 0.00000 4 2PY 0.00000 0.48951 0.00000 0.00000 -0.22055 5 2PZ 0.00000 0.00000 0.10055 0.00000 0.00000 6 3S 0.00000 0.00000 0.14477 0.00000 0.00000 7 3PX 0.59911 0.00000 0.00000 0.37265 0.00000 8 3PY 0.00000 0.59911 0.00000 0.00000 0.37265 9 3PZ 0.00000 0.00000 0.10304 0.00000 0.00000 10 4D 0 0.00000 0.00000 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-0.36949 0.21332 31 4 I 1S 0.08454 0.04881 -0.01045 0.06435 0.03715 32 2S 0.22632 0.13067 -0.01822 0.17941 0.10358 33 3PX 0.23073 0.15948 -0.09438 -0.76334 -0.43084 34 3PY 0.15948 0.04658 -0.05449 -0.43084 -0.26584 35 3PZ 0.11211 0.06473 0.74290 -0.29944 -0.17288 36 4PX 0.40862 0.26630 0.05978 1.08353 0.55183 37 4PY 0.26630 0.10112 0.03452 0.55183 0.44633 38 4PZ 0.18161 0.10485 -0.72719 0.36949 0.21332 21 22 23 24 25 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.36521 0.36521 0.36914 0.40342 0.40342 1 1 N 1S 0.00000 0.00000 0.00166 0.00000 0.00000 2 2S 0.00000 0.00000 -0.21798 0.00000 0.00000 3 2PX -0.01690 0.00000 0.00000 -0.01647 0.00000 4 2PY 0.00000 0.01690 0.00000 0.00000 -0.01647 5 2PZ 0.00000 0.00000 0.18594 0.00000 0.00000 6 3S 0.00000 0.00000 0.88454 0.00000 0.00000 7 3PX 0.12109 0.00000 0.00000 -0.01405 0.00000 8 3PY 0.00000 -0.12109 0.00000 0.00000 -0.01405 9 3PZ 0.00000 0.00000 -0.21095 0.00000 0.00000 10 4D 0 0.00000 0.00000 -0.04779 0.00000 0.00000 11 4D+1 -0.00742 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-0.04743 0.54852 36 37 38 36 4PX 0.24098 37 4PY -0.16017 0.42592 38 4PZ -0.08760 -0.05058 0.47545 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.08753 2 2S -0.03709 0.47787 3 2PX 0.00000 0.00000 0.39696 4 2PY 0.00000 0.00000 0.00000 0.39696 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.53213 6 3S -0.05696 0.50567 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.15711 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.15711 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.22507 10 4D 0 0.00000 0.00000 0.00000 0.00000 0.00000 11 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 4D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 I 1S 0.00001 -0.00064 0.00000 0.00029 0.00004 16 2S 0.00046 -0.00669 0.00000 -0.00208 -0.00034 17 3PX 0.00000 0.00000 0.00006 0.00000 0.00000 18 3PY -0.00006 0.00105 0.00000 0.02402 0.00593 19 3PZ 0.00002 -0.00061 0.00000 0.00343 -0.00020 20 4PX 0.00000 0.00000 -0.00146 0.00000 0.00000 21 4PY 0.00077 -0.00965 0.00000 0.01583 0.00647 22 4PZ 0.00027 -0.00335 0.00000 0.00229 -0.00216 23 3 I 1S 0.00001 -0.00064 0.00022 0.00007 0.00004 24 2S 0.00046 -0.00669 -0.00156 -0.00052 -0.00034 25 3PX -0.00005 0.00079 0.01270 0.00533 0.00445 26 3PY -0.00002 0.00026 0.00533 0.00072 0.00148 27 3PZ 0.00002 -0.00061 0.00258 0.00086 -0.00020 28 4PX 0.00057 -0.00724 0.00775 0.00376 0.00485 29 4PY 0.00019 -0.00241 0.00376 -0.00090 0.00162 30 4PZ 0.00027 -0.00335 0.00172 0.00057 -0.00216 31 4 I 1S 0.00001 -0.00064 0.00022 0.00007 0.00004 32 2S 0.00046 -0.00669 -0.00156 -0.00052 -0.00034 33 3PX -0.00005 0.00079 0.01270 0.00533 0.00445 34 3PY -0.00002 0.00026 0.00533 0.00072 0.00148 35 3PZ 0.00002 -0.00061 0.00258 0.00086 -0.00020 36 4PX 0.00057 -0.00724 0.00775 0.00376 0.00485 37 4PY 0.00019 -0.00241 0.00376 -0.00090 0.00162 38 4PZ 0.00027 -0.00335 0.00172 0.00057 -0.00216 6 7 8 9 10 6 3S 0.91798 7 3PX 0.00000 0.23207 8 3PY 0.00000 0.00000 0.23207 9 3PZ 0.00000 0.00000 0.00000 0.35384 10 4D 0 0.00000 0.00000 0.00000 0.00000 0.00135 11 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 4D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 I 1S -0.00784 0.00000 -0.00244 -0.00009 0.00003 16 2S -0.03229 0.00000 -0.01626 -0.00206 0.00004 17 3PX 0.00000 0.00179 0.00000 0.00000 0.00000 18 3PY 0.00174 0.00000 0.06886 0.02131 -0.00020 19 3PZ -0.00655 0.00000 0.01172 -0.00332 0.00017 20 4PX 0.00000 -0.00222 0.00000 0.00000 0.00000 21 4PY -0.02713 0.00000 0.03377 0.01792 -0.00002 22 4PZ -0.01639 0.00000 0.00630 -0.00968 0.00013 23 3 I 1S -0.00784 -0.00183 -0.00061 -0.00009 0.00003 24 2S -0.03229 -0.01220 -0.00407 -0.00206 0.00004 25 3PX 0.00131 0.03338 0.01872 0.01598 -0.00015 26 3PY 0.00044 0.01872 -0.00016 0.00533 -0.00005 27 3PZ -0.00655 0.00879 0.00293 -0.00332 0.00017 28 4PX -0.02035 0.01391 0.01086 0.01344 -0.00002 29 4PY -0.00678 0.01086 -0.00408 0.00448 -0.00001 30 4PZ -0.01639 0.00472 0.00157 -0.00968 0.00013 31 4 I 1S -0.00784 -0.00183 -0.00061 -0.00009 0.00003 32 2S -0.03229 -0.01220 -0.00407 -0.00206 0.00004 33 3PX 0.00131 0.03338 0.01872 0.01598 -0.00015 34 3PY 0.00044 0.01872 -0.00016 0.00533 -0.00005 35 3PZ -0.00655 0.00879 0.00293 -0.00332 0.00017 36 4PX -0.02035 0.01391 0.01086 0.01344 -0.00002 37 4PY -0.00678 0.01086 -0.00408 0.00448 -0.00001 38 4PZ -0.01639 0.00472 0.00157 -0.00968 0.00013 11 12 13 14 15 11 4D+1 0.00178 12 4D-1 0.00000 0.00178 13 4D+2 0.00000 0.00000 0.00095 14 4D-2 0.00000 0.00000 0.00000 0.00095 15 2 I 1S 0.00000 0.00011 0.00023 0.00000 0.32201 16 2S 0.00000 0.00008 0.00029 0.00000 0.42731 17 3PX 0.00003 0.00000 0.00000 0.00048 0.00000 18 3PY 0.00000 0.00135 0.00081 0.00000 0.00000 19 3PZ 0.00000 0.00004 0.00022 0.00000 0.00000 20 4PX 0.00000 0.00000 0.00000 0.00071 0.00000 21 4PY 0.00000 0.00040 0.00013 0.00000 0.00000 22 4PZ 0.00000 0.00024 0.00008 0.00000 0.00000 23 3 I 1S 0.00008 0.00003 0.00006 0.00018 0.00000 24 2S 0.00006 0.00002 0.00007 0.00022 0.00000 25 3PX 0.00069 0.00033 -0.00004 0.00077 0.00001 26 3PY 0.00033 0.00003 0.00060 -0.00004 -0.00003 27 3PZ 0.00003 0.00001 0.00005 0.00016 0.00000 28 4PX 0.00019 0.00012 0.00004 0.00023 0.00035 29 4PY 0.00012 -0.00002 0.00052 0.00004 -0.00092 30 4PZ 0.00018 0.00006 0.00002 0.00006 0.00000 31 4 I 1S 0.00008 0.00003 0.00006 0.00018 0.00000 32 2S 0.00006 0.00002 0.00007 0.00022 0.00000 33 3PX 0.00069 0.00033 -0.00004 0.00077 0.00001 34 3PY 0.00033 0.00003 0.00060 -0.00004 -0.00003 35 3PZ 0.00003 0.00001 0.00005 0.00016 0.00000 36 4PX 0.00019 0.00012 0.00004 0.00023 0.00035 37 4PY 0.00012 -0.00002 0.00052 0.00004 -0.00092 38 4PZ 0.00018 0.00006 0.00002 0.00006 0.00000 16 17 18 19 20 16 2S 0.87223 17 3PX 0.00000 0.66392 18 3PY 0.00000 0.00000 0.33151 19 3PZ 0.00000 0.00000 0.00000 0.64081 20 4PX 0.00000 0.42416 0.00000 0.00000 0.51839 21 4PY 0.00000 0.00000 0.15388 0.00000 0.00000 22 4PZ 0.00000 0.00000 0.00000 0.39745 0.00000 23 3 I 1S 0.00000 -0.00002 0.00000 0.00000 -0.00063 24 2S 0.00011 -0.00052 0.00010 0.00000 -0.00280 25 3PX 0.00031 -0.00005 -0.00016 0.00000 -0.00058 26 3PY -0.00074 -0.00032 -0.00063 0.00000 -0.00410 27 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 28 4PX 0.00170 -0.00038 -0.00048 0.00000 -0.00056 29 4PY -0.00390 -0.00364 -0.00693 0.00000 -0.01089 30 4PZ 0.00000 0.00000 0.00000 0.00025 0.00000 31 4 I 1S 0.00000 -0.00002 0.00000 0.00000 -0.00063 32 2S 0.00011 -0.00052 0.00010 0.00000 -0.00280 33 3PX 0.00031 -0.00005 -0.00016 0.00000 -0.00058 34 3PY -0.00074 -0.00032 -0.00063 0.00000 -0.00410 35 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 36 4PX 0.00170 -0.00038 -0.00048 0.00000 -0.00056 37 4PY -0.00390 -0.00364 -0.00693 0.00000 -0.01089 38 4PZ 0.00000 0.00000 0.00000 0.00025 0.00000 21 22 23 24 25 21 4PY 0.14850 22 4PZ 0.00000 0.47545 23 3 I 1S 0.00007 0.00000 0.32201 24 2S 0.00060 0.00000 0.42731 0.87223 25 3PX -0.00095 0.00000 0.00000 0.00000 0.41461 26 3PY -0.00580 0.00000 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00025 0.00000 0.00000 0.00000 28 4PX 0.00001 0.00000 0.00000 0.00000 0.22145 29 4PY -0.01480 0.00000 0.00000 0.00000 0.00000 30 4PZ 0.00000 0.00132 0.00000 0.00000 0.00000 31 4 I 1S 0.00007 0.00000 0.00000 0.00000 -0.00002 32 2S 0.00060 0.00000 0.00000 0.00011 -0.00042 33 3PX -0.00095 0.00000 -0.00002 -0.00042 -0.00115 34 3PY -0.00580 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00025 0.00000 0.00000 0.00000 36 4PX 0.00001 0.00000 -0.00057 -0.00220 -0.01160 37 4PY -0.01480 0.00000 0.00000 0.00000 0.00000 38 4PZ 0.00000 0.00132 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PY 0.58081 27 3PZ 0.00000 0.64081 28 4PX 0.00000 0.00000 0.24098 29 4PY 0.35659 0.00000 0.00000 0.42592 30 4PZ 0.00000 0.39745 0.00000 0.00000 0.47545 31 4 I 1S 0.00000 0.00000 -0.00057 0.00000 0.00000 32 2S 0.00000 0.00000 -0.00220 0.00000 0.00000 33 3PX 0.00000 0.00000 -0.01160 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00017 0.00000 35 3PZ 0.00000 0.00001 0.00000 0.00000 0.00025 36 4PX 0.00000 0.00000 -0.02736 0.00000 0.00000 37 4PY 0.00017 0.00000 0.00000 0.00111 0.00000 38 4PZ 0.00000 0.00025 0.00000 0.00000 0.00132 31 32 33 34 35 31 4 I 1S 0.32201 32 2S 0.42731 0.87223 33 3PX 0.00000 0.00000 0.41461 34 3PY 0.00000 0.00000 0.00000 0.58081 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.64081 36 4PX 0.00000 0.00000 0.22145 0.00000 0.00000 37 4PY 0.00000 0.00000 0.00000 0.35659 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.39745 36 37 38 36 4PX 0.24098 37 4PY 0.00000 0.42592 38 4PZ 0.00000 0.00000 0.47545 Gross orbital populations: 1 1 1 N 1S 1.99786 2 2S 0.88676 3 2PX 0.61764 4 2PY 0.61764 5 2PZ 0.78646 6 3S 1.10131 7 3PX 0.54146 8 3PY 0.54146 9 3PZ 0.65115 10 4D 0 0.00176 11 4D+1 0.00515 12 4D-1 0.00515 13 4D+2 0.00540 14 4D-2 0.00540 15 2 I 1S 0.73787 16 2S 1.23567 17 3PX 1.08057 18 3PY 0.59401 19 3PZ 1.04368 20 4PX 0.90043 21 4PY 0.29915 22 4PZ 0.85376 23 3 I 1S 0.73787 24 2S 1.23567 25 3PX 0.71565 26 3PY 0.95893 27 3PZ 1.04368 28 4PX 0.44947 29 4PY 0.75011 30 4PZ 0.85376 31 4 I 1S 0.73787 32 2S 1.23567 33 3PX 0.71565 34 3PY 0.95893 35 3PZ 1.04368 36 4PX 0.44947 37 4PY 0.75011 38 4PZ 0.85376 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.536014 0.076197 0.076197 0.076197 2 I 0.076197 6.778388 -0.054726 -0.054726 3 I 0.076197 -0.054726 6.778388 -0.054726 4 I 0.076197 -0.054726 -0.054726 6.778388 Mulliken charges: 1 1 N -0.764603 2 I 0.254868 3 I 0.254868 4 I 0.254868 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.764603 2 I 0.254868 3 I 0.254868 4 I 0.254868 Electronic spatial extent (au): = 476.2451 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3109 Tot= 1.3109 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5803 YY= -61.5803 ZZ= -68.4377 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2858 YY= 2.2858 ZZ= -4.5716 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 17.0127 ZZZ= -7.7800 XYY= 0.0000 XXY= -17.0127 XXZ= -7.7429 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7429 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -804.5725 YYYY= -804.5725 ZZZZ= -131.6380 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -10.0267 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -268.1908 XXZZ= -171.4925 YYZZ= -171.4925 XXYZ= 10.0267 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.725652595555D+01 E-N=-3.074389854846D+02 KE= 6.374383592857D+01 Symmetry A' KE= 5.774122952965D+01 Symmetry A" KE= 6.002606398924D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.470868 22.065444 2 (A1)--O -0.877729 1.502437 3 (E)--O -0.700758 0.419934 4 (E)--O -0.700758 0.419934 5 (A1)--O -0.635106 0.892994 6 (E)--O -0.422767 0.988468 7 (E)--O -0.422767 0.988468 8 (A1)--O -0.375737 0.986183 9 (E)--O -0.302364 0.505214 10 (E)--O -0.302364 0.505214 11 (E)--O -0.280948 0.532727 12 (E)--O -0.280948 0.532727 13 (A2)--O -0.267693 0.554961 14 (A1)--O -0.257764 0.977215 15 (A1)--V -0.169013 1.206022 16 (E)--V -0.090671 1.376657 17 (E)--V -0.090671 1.376657 18 (A1)--V 0.341222 0.849697 19 (E)--V 0.346659 0.935877 20 (E)--V 0.346659 0.935877 21 (E)--V 0.365214 0.855362 22 (E)--V 0.365214 0.855362 23 (A1)--V 0.369142 0.971826 24 (E)--V 0.403416 0.867175 25 (E)--V 0.403416 0.867175 26 (A2)--V 0.445683 0.886868 27 (A1)--V 0.690198 2.727384 28 (E)--V 0.780316 2.861147 29 (E)--V 0.780316 2.861147 30 (A1)--V 0.994548 3.097984 31 (E)--V 1.629839 2.816453 32 (E)--V 1.629839 2.816453 33 (A1)--V 1.676627 2.862885 34 (E)--V 1.705538 2.961554 35 (E)--V 1.705538 2.961554 36 (A1)--V 8.592091 2.420634 37 (E)--V 10.079909 2.657154 38 (E)--V 10.079909 2.657154 Total kinetic energy from orbitals= 6.374383592857D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: NI3_opt Storage needed: 4538 in NPA, 5920 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99995 -14.38228 2 N 1 S Val( 2S) 1.86218 -0.81119 3 N 1 S Ryd( 3S) 0.00132 1.02256 4 N 1 px Val( 2p) 1.24614 -0.31498 5 N 1 px Ryd( 3p) 0.00087 0.80462 6 N 1 py Val( 2p) 1.24614 -0.31498 7 N 1 py Ryd( 3p) 0.00087 0.80462 8 N 1 pz Val( 2p) 1.47503 -0.30505 9 N 1 pz Ryd( 3p) 0.00064 0.67036 10 N 1 dxy Ryd( 3d) 0.00102 1.65395 11 N 1 dxz Ryd( 3d) 0.00188 1.65360 12 N 1 dyz Ryd( 3d) 0.00188 1.65360 13 N 1 dx2y2 Ryd( 3d) 0.00102 1.65395 14 N 1 dz2 Ryd( 3d) 0.00135 1.65932 15 I 2 S Val( 5S) 1.94407 -0.66385 16 I 2 S Ryd( 6S) 0.00026 9.44904 17 I 2 px Val( 5p) 1.98220 -0.29146 18 I 2 px Ryd( 6p) 0.00080 0.41282 19 I 2 py Val( 5p) 0.89747 -0.24872 20 I 2 py Ryd( 6p) 0.00261 0.45035 21 I 2 pz Val( 5p) 1.89167 -0.28441 22 I 2 pz Ryd( 6p) 0.00084 0.38765 23 I 3 S Val( 5S) 1.94407 -0.66385 24 I 3 S Ryd( 6S) 0.00026 9.44904 25 I 3 px Val( 5p) 1.16865 -0.25940 26 I 3 px Ryd( 6p) 0.00216 0.44097 27 I 3 py Val( 5p) 1.71102 -0.28078 28 I 3 py Ryd( 6p) 0.00125 0.42220 29 I 3 pz Val( 5p) 1.89167 -0.28441 30 I 3 pz Ryd( 6p) 0.00084 0.38765 31 I 4 S Val( 5S) 1.94407 -0.66385 32 I 4 S Ryd( 6S) 0.00026 9.44904 33 I 4 px Val( 5p) 1.16865 -0.25940 34 I 4 px Ryd( 6p) 0.00216 0.44097 35 I 4 py Val( 5p) 1.71102 -0.28078 36 I 4 py Ryd( 6p) 0.00125 0.42220 37 I 4 pz Val( 5p) 1.89167 -0.28441 38 I 4 pz Ryd( 6p) 0.00084 0.38765 [138 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.84028 1.99995 5.82949 0.01084 7.84028 I 2 0.28009 46.00000 6.71540 0.00451 52.71991 I 3 0.28009 46.00000 6.71540 0.00451 52.71991 I 4 0.28009 46.00000 6.71540 0.00451 52.71991 ======================================================================= * Total * 0.00000 139.99995 25.97569 0.02436 166.00000 Natural Population -------------------------------------------------------- Effective Core 138.00000 Core 1.99995 ( 99.9976% of 2) Valence 25.97569 ( 99.9065% of 26) Natural Minimal Basis 165.97564 ( 99.9853% of 166) Natural Rydberg Basis 0.02436 ( 0.0147% of 166) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.86)2p( 3.97)3d( 0.01) I 2 [core]5S( 1.94)5p( 4.77) I 3 [core]5S( 1.94)5p( 4.77) I 4 [core]5S( 1.94)5p( 4.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 165.80445 0.19555 1 3 0 10 0 0 0.08 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 138.00000 Core 1.99995 ( 99.998% of 2) Valence Lewis 25.80450 ( 99.248% of 26) ================== ============================ Total Lewis 165.80445 ( 99.882% of 166) ----------------------------------------------------- Valence non-Lewis 0.18612 ( 0.112% of 166) Rydberg non-Lewis 0.00943 ( 0.006% of 166) ================== ============================ Total non-Lewis 0.19555 ( 0.118% of 166) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99849) BD ( 1) N 1 - I 2 ( 62.84%) 0.7927* N 1 s( 6.90%)p13.48( 92.98%)d 0.02( 0.12%) 0.0000 0.2624 0.0104 0.0000 0.0000 0.8157 -0.0023 -0.5141 -0.0015 0.0000 0.0000 -0.0303 -0.0173 0.0053 ( 37.16%) 0.6096* I 2 s( 4.12%)p23.29( 95.88%) 0.2023 0.0156 0.0000 0.0000 -0.9468 0.0536 0.2430 -0.0220 2. (1.99849) BD ( 1) N 1 - I 3 ( 62.84%) 0.7927* N 1 s( 6.90%)p13.48( 92.98%)d 0.02( 0.12%) 0.0000 0.2624 0.0104 0.7065 -0.0020 -0.4079 0.0012 -0.5141 -0.0015 -0.0150 -0.0263 0.0152 0.0086 0.0053 ( 37.16%) 0.6096* I 3 s( 4.12%)p23.29( 95.88%) 0.2023 0.0156 -0.8200 0.0464 0.4734 -0.0268 0.2430 -0.0220 3. (1.99849) BD ( 1) N 1 - I 4 ( 62.84%) 0.7927* N 1 s( 6.90%)p13.48( 92.98%)d 0.02( 0.12%) 0.0000 -0.2624 -0.0104 0.7065 -0.0020 0.4079 -0.0012 0.5141 0.0015 -0.0150 -0.0263 -0.0152 -0.0086 -0.0053 ( 37.16%) 0.6096* I 4 s( 4.12%)p23.29( 95.88%) -0.2023 -0.0156 -0.8200 0.0464 -0.4734 0.0268 -0.2430 0.0220 4. (1.99995) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99889) LP ( 1) N 1 s( 79.31%)p 0.26( 20.64%)d 0.00( 0.05%) 0.0000 0.8905 -0.0047 0.0000 0.0000 0.0000 0.0000 0.4542 0.0119 0.0000 0.0000 0.0000 0.0000 -0.0214 6. (1.99963) LP ( 1) I 2 s( 83.33%)p 0.20( 16.67%) 0.9129 -0.0014 0.0000 0.0000 0.0926 -0.0077 -0.3975 -0.0009 7. (1.98248) LP ( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 0.0118 0.0000 0.0000 0.0000 0.0000 8. (1.95460) LP ( 3) I 2 s( 12.57%)p 6.95( 87.43%) 0.3546 0.0005 0.0000 0.0000 0.3028 0.0045 0.8846 0.0089 9. (1.99963) LP ( 1) I 3 s( 83.33%)p 0.20( 16.67%) 0.9129 -0.0014 0.0802 -0.0066 -0.0463 0.0038 -0.3975 -0.0009 10. (1.98248) LP ( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.0059 0.8660 0.0102 0.0000 0.0000 11. (1.95460) LP ( 3) I 3 s( 12.57%)p 6.95( 87.43%) 0.3546 0.0005 0.2622 0.0039 -0.1514 -0.0022 0.8846 0.0089 12. (1.99963) LP ( 1) I 4 s( 83.33%)p 0.20( 16.67%) 0.9129 -0.0014 -0.0802 0.0066 -0.0463 0.0038 -0.3975 -0.0009 13. (1.98248) LP ( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 -0.0059 0.8660 0.0102 0.0000 0.0000 14. (1.95460) LP ( 3) I 4 s( 12.57%)p 6.95( 87.43%) 0.3546 0.0005 -0.2622 -0.0039 -0.1514 -0.0022 0.8846 0.0089 15. (0.00136) RY*( 1) N 1 s( 76.48%)p 0.05( 3.80%)d 0.26( 19.72%) 0.0000 -0.0083 0.8745 0.0000 0.0000 0.0000 0.0000 0.0095 -0.1947 0.0000 0.0000 0.0000 0.0000 -0.4441 16. (0.00104) RY*( 2) N 1 s( 0.00%)p 1.00( 71.90%)d 0.39( 28.10%) 0.0000 0.0000 0.0000 -0.0093 0.8479 0.0000 0.0000 0.0000 0.0000 -0.5299 -0.0131 0.0000 0.0000 0.0000 17. (0.00104) RY*( 3) N 1 s( 0.00%)p 1.00( 71.90%)d 0.39( 28.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0093 0.8479 0.0000 0.0000 0.0000 0.0000 -0.0131 -0.5299 0.0000 18. (0.00037) RY*( 4) N 1 s( 0.00%)p 1.00( 20.28%)d 3.93( 79.72%) 0.0000 0.0000 0.0000 -0.0021 0.4503 0.0000 0.0000 0.0000 0.0000 0.7332 -0.5096 0.0000 0.0000 0.0000 19. (0.00037) RY*( 5) N 1 s( 0.00%)p 1.00( 20.28%)d 3.93( 79.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.4503 0.0000 0.0000 0.0000 0.0000 -0.5096 0.7332 0.0000 20. (0.00031) RY*( 6) N 1 s( 3.03%)p31.76( 96.20%)d 0.26( 0.77%) 0.0000 -0.0112 0.1737 0.0000 0.0000 0.0000 0.0000 -0.0060 0.9808 0.0000 0.0000 0.0000 0.0000 -0.0879 21. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 8.00%)d11.50( 92.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0418 0.2798 0.0000 0.0000 0.0000 0.0000 0.8595 0.4257 0.0000 22. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 8.00%)d11.50( 92.00%) 0.0000 0.0000 0.0000 0.0418 0.2798 0.0000 0.0000 0.0000 0.0000 0.4257 0.8595 0.0000 0.0000 0.0000 23. (0.00000) RY*( 9) N 1 s( 20.49%)p 0.00( 0.06%)d 3.88( 79.45%) 24. (0.00070) RY*( 1) I 2 s( 8.18%)p11.22( 91.82%) -0.0062 0.2860 0.0000 0.0000 0.0573 0.8734 -0.0178 -0.3896 25. (0.00052) RY*( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0118 0.9999 0.0000 0.0000 0.0000 0.0000 26. (0.00027) RY*( 3) I 2 s( 17.07%)p 4.86( 82.93%) -0.0004 0.4131 0.0000 0.0000 -0.0016 0.2547 -0.0096 0.8743 27. (0.00001) RY*( 4) I 2 s( 74.73%)p 0.34( 25.27%) 28. (0.00070) RY*( 1) I 3 s( 8.18%)p11.22( 91.82%) -0.0062 0.2860 0.0496 0.7564 -0.0287 -0.4367 -0.0178 -0.3896 29. (0.00052) RY*( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0059 0.5000 -0.0102 0.8660 0.0000 0.0000 30. (0.00027) RY*( 3) I 3 s( 17.07%)p 4.86( 82.93%) -0.0004 0.4131 -0.0014 0.2206 0.0008 -0.1273 -0.0096 0.8743 31. (0.00001) RY*( 4) I 3 s( 74.73%)p 0.34( 25.27%) 32. (0.00070) RY*( 1) I 4 s( 8.18%)p11.22( 91.82%) -0.0062 0.2860 -0.0496 -0.7564 -0.0287 -0.4367 -0.0178 -0.3896 33. (0.00052) RY*( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0059 -0.5000 -0.0102 0.8660 0.0000 0.0000 34. (0.00027) RY*( 3) I 4 s( 17.07%)p 4.86( 82.93%) -0.0004 0.4131 0.0014 -0.2206 0.0008 -0.1273 -0.0096 0.8743 35. (0.00001) RY*( 4) I 4 s( 74.73%)p 0.34( 25.27%) 36. (0.06204) BD*( 1) N 1 - I 2 ( 37.16%) 0.6096* N 1 s( 6.90%)p13.48( 92.98%)d 0.02( 0.12%) 0.0000 -0.2624 -0.0104 0.0000 0.0000 -0.8157 0.0023 0.5141 0.0015 0.0000 0.0000 0.0303 0.0173 -0.0053 ( 62.84%) -0.7927* I 2 s( 4.12%)p23.29( 95.88%) -0.2023 -0.0156 0.0000 0.0000 0.9468 -0.0536 -0.2430 0.0220 37. (0.06204) BD*( 1) N 1 - I 3 ( 37.16%) 0.6096* N 1 s( 6.90%)p13.48( 92.98%)d 0.02( 0.12%) 0.0000 -0.2624 -0.0104 -0.7065 0.0020 0.4079 -0.0012 0.5141 0.0015 0.0150 0.0263 -0.0152 -0.0086 -0.0053 ( 62.84%) -0.7927* I 3 s( 4.12%)p23.29( 95.88%) -0.2023 -0.0156 0.8200 -0.0464 -0.4734 0.0268 -0.2430 0.0220 38. (0.06204) BD*( 1) N 1 - I 4 ( 37.16%) 0.6096* N 1 s( 6.90%)p13.48( 92.98%)d 0.02( 0.12%) 0.0000 0.2624 0.0104 -0.7065 0.0020 -0.4079 0.0012 -0.5141 -0.0015 0.0150 0.0263 0.0152 0.0086 0.0053 ( 62.84%) -0.7927* I 4 s( 4.12%)p23.29( 95.88%) 0.2023 0.0156 0.8200 -0.0464 0.4734 -0.0268 0.2430 -0.0220 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - I 2 108.1 90.0 122.4 90.0 14.3 76.1 270.0 4.2 2. BD ( 1) N 1 - I 3 108.1 330.0 122.4 330.0 14.3 76.1 150.0 4.2 3. BD ( 1) N 1 - I 4 108.1 210.0 122.4 210.0 14.3 76.1 30.0 4.2 7. LP ( 2) I 2 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 3) I 2 -- -- 19.0 90.0 -- -- -- -- 10. LP ( 2) I 3 -- -- 90.0 60.0 -- -- -- -- 11. LP ( 3) I 3 -- -- 19.0 330.0 -- -- -- -- 13. LP ( 2) I 4 -- -- 90.0 120.0 -- -- -- -- 14. LP ( 3) I 4 -- -- 19.0 210.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 7. LP ( 2) I 2 / 37. BD*( 1) N 1 - I 3 1.10 0.20 0.013 7. LP ( 2) I 2 / 38. BD*( 1) N 1 - I 4 1.10 0.20 0.013 8. LP ( 3) I 2 / 37. BD*( 1) N 1 - I 3 2.33 0.24 0.021 8. LP ( 3) I 2 / 38. BD*( 1) N 1 - I 4 2.33 0.24 0.021 10. LP ( 2) I 3 / 36. BD*( 1) N 1 - I 2 1.10 0.20 0.013 10. LP ( 2) I 3 / 38. BD*( 1) N 1 - I 4 1.10 0.20 0.013 11. LP ( 3) I 3 / 36. BD*( 1) N 1 - I 2 2.33 0.24 0.021 11. LP ( 3) I 3 / 38. BD*( 1) N 1 - I 4 2.33 0.24 0.021 13. LP ( 2) I 4 / 36. BD*( 1) N 1 - I 2 1.10 0.20 0.013 13. LP ( 2) I 4 / 37. BD*( 1) N 1 - I 3 1.10 0.20 0.013 14. LP ( 3) I 4 / 36. BD*( 1) N 1 - I 2 2.33 0.24 0.021 14. LP ( 3) I 4 / 37. BD*( 1) N 1 - I 3 2.33 0.24 0.021 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (I3N) 1. BD ( 1) N 1 - I 2 1.99849 -0.49971 2. BD ( 1) N 1 - I 3 1.99849 -0.49971 3. BD ( 1) N 1 - I 4 1.99849 -0.49971 4. CR ( 1) N 1 1.99995 -14.38220 5. LP ( 1) N 1 1.99889 -0.67852 6. LP ( 1) I 2 1.99963 -0.61211 7. LP ( 2) I 2 1.98248 -0.29156 37(v),38(v) 8. LP ( 3) I 2 1.95460 -0.33440 37(v),38(v) 9. LP ( 1) I 3 1.99963 -0.61211 10. LP ( 2) I 3 1.98248 -0.29156 36(v),38(v) 11. LP ( 3) I 3 1.95460 -0.33440 36(v),38(v) 12. LP ( 1) I 4 1.99963 -0.61211 13. LP ( 2) I 4 1.98248 -0.29156 36(v),37(v) 14. LP ( 3) I 4 1.95460 -0.33440 36(v),37(v) 15. RY*( 1) N 1 0.00136 1.09057 16. RY*( 2) N 1 0.00104 0.98252 17. RY*( 3) N 1 0.00104 0.98252 18. RY*( 4) N 1 0.00037 1.48631 19. RY*( 5) N 1 0.00037 1.48631 20. RY*( 6) N 1 0.00031 0.68875 21. RY*( 7) N 1 0.00022 1.64411 22. RY*( 8) N 1 0.00022 1.64411 23. RY*( 9) N 1 0.00000 1.57283 24. RY*( 1) I 2 0.00070 1.52592 25. RY*( 2) I 2 0.00052 0.41291 26. RY*( 3) I 2 0.00027 1.99010 27. RY*( 4) I 2 0.00001 6.75921 28. RY*( 1) I 3 0.00070 1.52592 29. RY*( 2) I 3 0.00052 0.41291 30. RY*( 3) I 3 0.00027 1.99010 31. RY*( 4) I 3 0.00001 6.75921 32. RY*( 1) I 4 0.00070 1.52592 33. RY*( 2) I 4 0.00052 0.41291 34. RY*( 3) I 4 0.00027 1.99010 35. RY*( 4) I 4 0.00001 6.75921 36. BD*( 1) N 1 - I 2 0.06204 -0.09534 37. BD*( 1) N 1 - I 3 0.06204 -0.09534 38. BD*( 1) N 1 - I 4 0.06204 -0.09534 ------------------------------- Total Lewis 165.80445 ( 99.8822%) Valence non-Lewis 0.18612 ( 0.1121%) Rydberg non-Lewis 0.00943 ( 0.0057%) ------------------------------- Total unit 1 166.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-018|FOpt|RB3LYP|Gen|I3N1|MG4417|13-May- 2019|0||# opt freq rb3lyp/gen scrf=check guess=tcheck pop=(nbo,full) g eom=connectivity gfinput pseudo=read||NI3_opt||0,1|N,0.,0.,0.672298511 9|I,1.7979560795,-1.0380504265,-0.0044601075|I,-1.7979560795,-1.038050 4265,-0.0044601075|I,0.,2.076100853,-0.0044601075||Version=EM64W-G09Re vD.01|State=1-A1|HF=-88.8085885|RMSD=1.283e-009|RMSF=3.832e-005|Dipole =0.,0.,-0.5157327|Quadrupole=1.6994454,1.6994454,-3.3988908,0.,0.,0.|P G=C03V [C3(N1),3SGV(I1)]||@ THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE HE WAGS HIS TAIL INSTEAD OF HIS TONGUE. Job cpu time: 0 days 0 hours 1 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon May 13 16:14:42 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=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\NH3\NH3_OPT_FREQ.chk" ------- NI3_opt ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.,0.6722985119 I,0,1.7979560795,-1.0380504265,-0.0044601075 I,0,-1.7979560795,-1.0380504265,-0.0044601075 I,0,0.,2.076100853,-0.0044601075 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1836 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.1836 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.1836 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.8498 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.8498 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 110.8498 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 123.5457 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 0.672299 2 53 0 1.797956 -1.038050 -0.004460 3 53 0 -1.797956 -1.038050 -0.004460 4 53 0 0.000000 2.076101 -0.004460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183620 0.000000 3 I 2.183620 3.595912 0.000000 4 I 2.183620 3.595912 3.595912 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 0.648221 2 53 0 0.000000 2.076101 -0.028538 3 53 0 1.797956 -1.038050 -0.028538 4 53 0 -1.797956 -1.038050 -0.028538 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6113697 0.6113697 0.3079896 Basis read from chk: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 I norganic\NH3\NH3_OPT_FREQ.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 57.2565259556 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: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\NH3\NH3_OPT_FREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (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) = -88.8085885068 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 0.88751491D-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= 2.05D+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= 2.01D+01 1.78D+00. 9 vectors produced by pass 2 Test12= 3.73D-15 1.11D-08 XBig12= 1.03D+00 4.59D-01. 9 vectors produced by pass 3 Test12= 3.73D-15 1.11D-08 XBig12= 1.84D-02 3.91D-02. 9 vectors produced by pass 4 Test12= 3.73D-15 1.11D-08 XBig12= 9.34D-05 2.57D-03. 9 vectors produced by pass 5 Test12= 3.73D-15 1.11D-08 XBig12= 1.36D-07 1.18D-04. 4 vectors produced by pass 6 Test12= 3.73D-15 1.11D-08 XBig12= 3.53D-10 8.27D-06. 3 vectors produced by pass 7 Test12= 3.73D-15 1.11D-08 XBig12= 1.06D-12 3.24D-07. 1 vectors produced by pass 8 Test12= 3.73D-15 1.11D-08 XBig12= 2.62D-15 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 62 with 9 vectors. Isotropic polarizability for W= 0.000000 68.60 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 -- -14.47087 -0.87773 -0.70076 -0.70076 -0.63511 Alpha occ. eigenvalues -- -0.42277 -0.42277 -0.37574 -0.30236 -0.30236 Alpha occ. eigenvalues -- -0.28095 -0.28095 -0.26769 -0.25776 Alpha virt. eigenvalues -- -0.16901 -0.09067 -0.09067 0.34122 0.34666 Alpha virt. eigenvalues -- 0.34666 0.36521 0.36521 0.36914 0.40342 Alpha virt. eigenvalues -- 0.40342 0.44568 0.69020 0.78032 0.78032 Alpha virt. eigenvalues -- 0.99455 1.62984 1.62984 1.67663 1.70554 Alpha virt. eigenvalues -- 1.70554 8.59209 10.07991 10.07991 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.47087 -0.87773 -0.70076 -0.70076 -0.63511 1 1 N 1S 0.99528 -0.18760 0.00000 0.00000 -0.11264 2 2S 0.02898 0.38285 0.00000 0.00000 0.24385 3 2PX 0.00000 0.00000 0.13189 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.13189 0.00000 5 2PZ -0.00177 -0.07464 0.00000 0.00000 0.00050 6 3S -0.01255 0.48005 0.00000 0.00000 0.36329 7 3PX 0.00000 0.00000 0.07837 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07837 0.00000 9 3PZ 0.00176 -0.07218 0.00000 0.00000 -0.01436 10 4D 0 0.00015 -0.00961 0.00000 0.00000 -0.00323 11 4D+1 0.00000 0.00000 -0.01238 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00000 -0.01238 0.00000 13 4D+2 0.00000 0.00000 0.00000 -0.00961 0.00000 14 4D-2 0.00000 0.00000 -0.00961 0.00000 0.00000 15 2 I 1S 0.00010 0.09226 0.00000 0.31436 -0.21107 16 2S 0.00122 0.12301 0.00000 0.49980 -0.35873 17 3PX 0.00000 0.00000 0.01548 0.00000 0.00000 18 3PY -0.00057 -0.06095 0.00000 -0.03314 -0.04814 19 3PZ 0.00010 0.01389 0.00000 0.00981 0.02232 20 4PX 0.00000 0.00000 0.00034 0.00000 0.00000 21 4PY -0.00109 0.00310 0.00000 -0.01107 -0.00986 22 4PZ 0.00033 0.00126 0.00000 -0.00423 0.00883 23 3 I 1S 0.00010 0.09226 0.27225 -0.15718 -0.21107 24 2S 0.00122 0.12301 0.43284 -0.24990 -0.35873 25 3PX -0.00049 -0.05278 -0.02098 0.02105 -0.04169 26 3PY 0.00029 0.03047 0.02105 0.00332 0.02407 27 3PZ 0.00010 0.01389 0.00850 -0.00491 0.02232 28 4PX -0.00094 0.00269 -0.00821 0.00494 -0.00854 29 4PY 0.00055 -0.00155 0.00494 -0.00251 0.00493 30 4PZ 0.00033 0.00126 -0.00367 0.00212 0.00883 31 4 I 1S 0.00010 0.09226 -0.27225 -0.15718 -0.21107 32 2S 0.00122 0.12301 -0.43284 -0.24990 -0.35873 33 3PX 0.00049 0.05278 -0.02098 -0.02105 0.04169 34 3PY 0.00029 0.03047 -0.02105 0.00332 0.02407 35 3PZ 0.00010 0.01389 -0.00850 -0.00491 0.02232 36 4PX 0.00094 -0.00269 -0.00821 -0.00494 0.00854 37 4PY 0.00055 -0.00155 -0.00494 -0.00251 0.00493 38 4PZ 0.00033 0.00126 0.00367 0.00212 0.00883 6 7 8 9 10 (E)--O (E)--O (A1)--O (E)--O (E)--O Eigenvalues -- -0.42277 -0.42277 -0.37574 -0.30236 -0.30236 1 1 N 1S 0.00000 0.00000 -0.04098 0.00000 0.00000 2 2S 0.00000 0.00000 0.10894 0.00000 0.00000 3 2PX 0.41177 0.00000 0.00000 0.00000 -0.09221 4 2PY 0.00000 0.41177 0.00000 -0.09221 0.00000 5 2PZ 0.00000 0.00000 0.40696 0.00000 0.00000 6 3S 0.00000 0.00000 0.12531 0.00000 0.00000 7 3PX 0.32405 0.00000 0.00000 0.00000 -0.06062 8 3PY 0.00000 0.32405 0.00000 -0.06062 0.00000 9 3PZ 0.00000 0.00000 0.32571 0.00000 0.00000 10 4D 0 0.00000 0.00000 -0.02355 0.00000 0.00000 11 4D+1 -0.02422 0.00000 0.00000 0.00000 -0.00184 12 4D-1 0.00000 -0.02422 0.00000 -0.00184 0.00000 13 4D+2 0.00000 -0.00785 0.00000 0.01668 0.00000 14 4D-2 -0.00785 0.00000 0.00000 0.00000 0.01668 15 2 I 1S 0.00000 -0.09258 0.01955 -0.00583 0.00000 16 2S 0.00000 -0.19958 0.04746 -0.00783 0.00000 17 3PX 0.11485 0.00000 0.00000 0.00000 0.38435 18 3PY 0.00000 -0.27960 0.13767 0.03751 0.00000 19 3PZ 0.00000 0.11355 0.15695 -0.25126 0.00000 20 4PX 0.07181 0.00000 0.00000 0.00000 0.34134 21 4PY 0.00000 -0.14644 0.09884 0.01047 0.00000 22 4PZ 0.00000 0.05020 0.13000 -0.20828 0.00000 23 3 I 1S -0.08017 0.04629 0.01955 0.00291 -0.00505 24 2S -0.17284 0.09979 0.04746 0.00391 -0.00678 25 3PX -0.18099 0.17080 0.11922 0.15019 0.12422 26 3PY 0.17080 0.01624 -0.06883 0.29764 0.15019 27 3PZ 0.09833 -0.05677 0.15695 0.12563 -0.21759 28 4PX -0.09187 0.09451 0.08560 0.14327 0.09318 29 4PY 0.09451 0.01725 -0.04942 0.25862 0.14327 30 4PZ 0.04348 -0.02510 0.13000 0.10414 -0.18037 31 4 I 1S 0.08017 0.04629 0.01955 0.00291 0.00505 32 2S 0.17284 0.09979 0.04746 0.00391 0.00678 33 3PX -0.18099 -0.17080 -0.11922 -0.15019 0.12422 34 3PY -0.17080 0.01624 -0.06883 0.29764 -0.15019 35 3PZ -0.09833 -0.05677 0.15695 0.12563 0.21759 36 4PX -0.09187 -0.09451 -0.08560 -0.14327 0.09318 37 4PY -0.09451 0.01725 -0.04942 0.25862 -0.14327 38 4PZ -0.04348 -0.02510 0.13000 0.10414 0.18037 11 12 13 14 15 (E)--O (E)--O (A2)--O (A1)--O (A1)--V Eigenvalues -- -0.28095 -0.28095 -0.26769 -0.25776 -0.16901 1 1 N 1S 0.00000 0.00000 0.00000 -0.06023 -0.07339 2 2S 0.00000 0.00000 0.00000 0.14209 0.13923 3 2PX -0.05503 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.05503 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.30802 -0.38281 6 3S 0.00000 0.00000 0.00000 0.28409 0.52648 7 3PX -0.03475 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.03475 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.25577 -0.36533 10 4D 0 0.00000 0.00000 0.00000 -0.00437 0.01578 11 4D+1 0.01204 0.00000 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.01204 0.00000 0.00000 0.00000 13 4D+2 0.00000 0.00667 0.00000 0.00000 0.00000 14 4D-2 0.00667 0.00000 0.00000 0.00000 0.00000 15 2 I 1S 0.00000 -0.00747 0.00000 -0.00868 -0.03135 16 2S 0.00000 -0.01645 0.00000 -0.00874 -0.07404 17 3PX 0.21462 0.00000 0.35319 0.00000 0.00000 18 3PY 0.00000 0.22831 0.00000 0.08921 0.27052 19 3PZ 0.00000 0.36775 0.00000 -0.28934 0.00001 20 4PX 0.19770 0.00000 0.31375 0.00000 0.00000 21 4PY 0.00000 0.19599 0.00000 0.06548 0.32851 22 4PZ 0.00000 0.32797 0.00000 -0.25934 -0.02125 23 3 I 1S -0.00647 0.00374 0.00000 -0.00868 -0.03135 24 2S -0.01425 0.00823 0.00000 -0.00874 -0.07404 25 3PX 0.22489 -0.00593 -0.17660 0.07726 0.23427 26 3PY -0.00593 0.21804 -0.30587 -0.04461 -0.13526 27 3PZ 0.31848 -0.18388 0.00000 -0.28934 0.00001 28 4PX 0.19642 0.00074 -0.15688 0.05671 0.28450 29 4PY 0.00074 0.19727 -0.27172 -0.03274 -0.16425 30 4PZ 0.28403 -0.16399 0.00000 -0.25934 -0.02125 31 4 I 1S 0.00647 0.00374 0.00000 -0.00868 -0.03135 32 2S 0.01425 0.00823 0.00000 -0.00874 -0.07404 33 3PX 0.22489 0.00593 -0.17660 -0.07726 -0.23427 34 3PY 0.00593 0.21804 0.30587 -0.04461 -0.13526 35 3PZ -0.31848 -0.18388 0.00000 -0.28934 0.00001 36 4PX 0.19642 -0.00074 -0.15688 -0.05671 -0.28450 37 4PY -0.00074 0.19727 0.27172 -0.03274 -0.16425 38 4PZ -0.28403 -0.16399 0.00000 -0.25934 -0.02125 16 17 18 19 20 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- -0.09067 -0.09067 0.34122 0.34666 0.34666 1 1 N 1S 0.00000 0.00000 -0.00646 0.00000 0.00000 2 2S 0.00000 0.00000 0.00985 0.00000 0.00000 3 2PX 0.48951 0.00000 0.00000 -0.22055 0.00000 4 2PY 0.00000 0.48951 0.00000 0.00000 -0.22055 5 2PZ 0.00000 0.00000 0.10055 0.00000 0.00000 6 3S 0.00000 0.00000 0.14477 0.00000 0.00000 7 3PX 0.59911 0.00000 0.00000 0.37265 0.00000 8 3PY 0.00000 0.59911 0.00000 0.00000 0.37265 9 3PZ 0.00000 0.00000 0.10304 0.00000 0.00000 10 4D 0 0.00000 0.00000 -0.01379 0.00000 0.00000 11 4D+1 -0.01275 0.00000 0.00000 -0.03102 0.00000 12 4D-1 0.00000 -0.01275 0.00000 0.00000 -0.03102 13 4D+2 0.00000 0.00803 0.00000 0.00000 -0.05430 14 4D-2 0.00803 0.00000 0.00000 -0.05430 0.00000 15 2 I 1S 0.00000 -0.09762 -0.01045 0.00000 -0.07430 16 2S 0.00000 -0.26134 -0.01822 0.00000 -0.20716 17 3PX -0.04550 0.00000 0.00000 -0.01710 0.00000 18 3PY 0.00000 0.32280 0.10898 0.00000 -1.01209 19 3PZ 0.00000 -0.12945 0.74290 0.00000 0.34577 20 4PX -0.05262 0.00000 0.00000 0.12773 0.00000 21 4PY 0.00000 0.56237 -0.06903 0.00000 1.40213 22 4PZ 0.00000 -0.20970 -0.72719 0.00000 -0.42665 23 3 I 1S -0.08454 0.04881 -0.01045 -0.06435 0.03715 24 2S -0.22632 0.13067 -0.01822 -0.17941 0.10358 25 3PX 0.23073 -0.15948 0.09438 -0.76334 0.43084 26 3PY -0.15948 0.04658 -0.05449 0.43084 -0.26584 27 3PZ -0.11211 0.06473 0.74290 0.29944 -0.17288 28 4PX 0.40862 -0.26630 -0.05978 1.08353 -0.55183 29 4PY -0.26630 0.10112 0.03452 -0.55183 0.44633 30 4PZ -0.18161 0.10485 -0.72719 -0.36949 0.21332 31 4 I 1S 0.08454 0.04881 -0.01045 0.06435 0.03715 32 2S 0.22632 0.13067 -0.01822 0.17941 0.10358 33 3PX 0.23073 0.15948 -0.09438 -0.76334 -0.43084 34 3PY 0.15948 0.04658 -0.05449 -0.43084 -0.26584 35 3PZ 0.11211 0.06473 0.74290 -0.29944 -0.17288 36 4PX 0.40862 0.26630 0.05978 1.08353 0.55183 37 4PY 0.26630 0.10112 0.03452 0.55183 0.44633 38 4PZ 0.18161 0.10485 -0.72719 0.36949 0.21332 21 22 23 24 25 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.36521 0.36521 0.36914 0.40342 0.40342 1 1 N 1S 0.00000 0.00000 0.00166 0.00000 0.00000 2 2S 0.00000 0.00000 -0.21798 0.00000 0.00000 3 2PX 0.00000 -0.01690 0.00000 -0.01647 0.00000 4 2PY 0.01690 0.00000 0.00000 0.00000 -0.01647 5 2PZ 0.00000 0.00000 0.18594 0.00000 0.00000 6 3S 0.00000 0.00000 0.88454 0.00000 0.00000 7 3PX 0.00000 0.12109 0.00000 -0.01405 0.00000 8 3PY -0.12109 0.00000 0.00000 0.00000 -0.01405 9 3PZ 0.00000 0.00000 -0.21095 0.00000 0.00000 10 4D 0 0.00000 0.00000 -0.04779 0.00000 0.00000 11 4D+1 0.00000 -0.00742 0.00000 -0.00077 0.00000 12 4D-1 0.00742 0.00000 0.00000 0.00000 -0.00077 13 4D+2 -0.00037 0.00000 0.00000 0.00000 0.00344 14 4D-2 0.00000 0.00037 0.00000 0.00344 0.00000 15 2 I 1S -0.03178 0.00000 -0.00391 0.00000 -0.01332 16 2S -0.05375 0.00000 -0.01403 0.00000 -0.02675 17 3PX 0.00000 1.08381 0.00000 0.07661 0.00000 18 3PY -0.03997 0.00000 -0.74265 0.00000 -0.37615 19 3PZ -0.07354 0.00000 0.09771 0.00000 -1.04927 20 4PX 0.00000 -1.06766 0.00000 -0.02099 0.00000 21 4PY 0.13143 0.00000 0.82203 0.00000 0.44747 22 4PZ 0.10359 0.00000 -0.16011 0.00000 1.13360 23 3 I 1S 0.01589 0.02752 -0.00391 -0.01154 0.00666 24 2S 0.02687 0.04655 -0.01403 -0.02316 0.01337 25 3PX -0.45199 0.30093 -0.64316 -0.26296 0.19605 26 3PY -0.82285 0.45199 0.37133 0.19605 -0.03658 27 3PZ 0.03677 0.06369 0.09771 -0.90870 0.52464 28 4PX 0.40540 -0.36549 0.71189 0.33035 -0.20285 29 4PY 0.83360 -0.40540 -0.41101 -0.20285 0.09612 30 4PZ -0.05179 -0.08971 -0.16011 0.98172 -0.56680 31 4 I 1S 0.01589 -0.02752 -0.00391 0.01154 0.00666 32 2S 0.02687 -0.04655 -0.01403 0.02316 0.01337 33 3PX 0.45199 0.30093 0.64316 -0.26296 -0.19605 34 3PY -0.82285 -0.45199 0.37133 -0.19605 -0.03658 35 3PZ 0.03677 -0.06369 0.09771 0.90870 0.52464 36 4PX -0.40540 -0.36549 -0.71189 0.33035 0.20285 37 4PY 0.83360 0.40540 -0.41101 0.20285 0.09612 38 4PZ -0.05179 0.08971 -0.16011 -0.98172 -0.56680 26 27 28 29 30 (A2)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 0.44568 0.69020 0.78032 0.78032 0.99455 1 1 N 1S 0.00000 0.01936 0.00000 0.00000 0.06054 2 2S 0.00000 -0.19066 0.00000 0.00000 -1.72433 3 2PX 0.00000 0.00000 0.00000 -0.99985 0.00000 4 2PY 0.00000 0.00000 -0.99985 0.00000 0.00000 5 2PZ 0.00000 -0.97022 0.00000 0.00000 0.15737 6 3S 0.00000 0.21552 0.00000 0.00000 2.16275 7 3PX 0.00000 0.00000 0.00000 1.48811 0.00000 8 3PY 0.00000 0.00000 1.48811 0.00000 0.00000 9 3PZ 0.00000 1.18545 0.00000 0.00000 -0.34072 10 4D 0 0.00000 -0.01660 0.00000 0.00000 0.07806 11 4D+1 0.00000 0.00000 0.00000 0.05364 0.00000 12 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0.07102 0.16669 0.28872 -0.20910 33 3PX 0.41093 0.16165 0.18099 0.27367 -0.19676 34 3PY -0.71175 0.09333 0.06469 0.18099 -0.11360 35 3PZ 0.00000 0.10143 0.04945 0.08565 -0.04000 36 4PX -0.50990 -0.05885 0.09015 -0.00794 -0.14511 37 4PY 0.88317 -0.03398 -0.11204 0.09015 -0.08378 38 4PZ 0.00000 -0.24455 0.06236 0.10801 -0.05608 31 32 33 34 35 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 1.62984 1.62984 1.67663 1.70554 1.70554 1 1 N 1S 0.00000 0.00000 -0.00423 0.00000 0.00000 2 2S 0.00000 0.00000 0.19592 0.00000 0.00000 3 2PX 0.00000 -0.00630 0.00000 0.00000 0.15481 4 2PY -0.00630 0.00000 0.00000 0.15481 0.00000 5 2PZ 0.00000 0.00000 -0.00845 0.00000 0.00000 6 3S 0.00000 0.00000 -0.22398 0.00000 0.00000 7 3PX 0.00000 0.04771 0.00000 0.00000 -0.28356 8 3PY 0.04771 0.00000 0.00000 -0.28356 0.00000 9 3PZ 0.00000 0.00000 0.07052 0.00000 0.00000 10 4D 0 0.00000 0.00000 1.00233 0.00000 0.00000 11 4D+1 0.00000 0.74966 0.00000 0.00000 0.67066 12 4D-1 0.74966 0.00000 0.00000 0.67066 0.00000 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0.00000 0.35384 10 4D 0 0.00000 0.00000 0.00000 0.00000 0.00135 11 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 4D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 I 1S -0.00784 0.00000 -0.00244 -0.00009 0.00003 16 2S -0.03229 0.00000 -0.01626 -0.00206 0.00004 17 3PX 0.00000 0.00179 0.00000 0.00000 0.00000 18 3PY 0.00174 0.00000 0.06886 0.02131 -0.00020 19 3PZ -0.00655 0.00000 0.01172 -0.00332 0.00017 20 4PX 0.00000 -0.00222 0.00000 0.00000 0.00000 21 4PY -0.02713 0.00000 0.03377 0.01792 -0.00002 22 4PZ -0.01639 0.00000 0.00630 -0.00968 0.00013 23 3 I 1S -0.00784 -0.00183 -0.00061 -0.00009 0.00003 24 2S -0.03229 -0.01220 -0.00407 -0.00206 0.00004 25 3PX 0.00131 0.03338 0.01872 0.01598 -0.00015 26 3PY 0.00044 0.01872 -0.00016 0.00533 -0.00005 27 3PZ -0.00655 0.00879 0.00293 -0.00332 0.00017 28 4PX -0.02035 0.01391 0.01086 0.01344 -0.00002 29 4PY -0.00678 0.01086 -0.00408 0.00448 -0.00001 30 4PZ -0.01639 0.00472 0.00157 -0.00968 0.00013 31 4 I 1S -0.00784 -0.00183 -0.00061 -0.00009 0.00003 32 2S -0.03229 -0.01220 -0.00407 -0.00206 0.00004 33 3PX 0.00131 0.03338 0.01872 0.01598 -0.00015 34 3PY 0.00044 0.01872 -0.00016 0.00533 -0.00005 35 3PZ -0.00655 0.00879 0.00293 -0.00332 0.00017 36 4PX -0.02035 0.01391 0.01086 0.01344 -0.00002 37 4PY -0.00678 0.01086 -0.00408 0.00448 -0.00001 38 4PZ -0.01639 0.00472 0.00157 -0.00968 0.00013 11 12 13 14 15 11 4D+1 0.00178 12 4D-1 0.00000 0.00178 13 4D+2 0.00000 0.00000 0.00095 14 4D-2 0.00000 0.00000 0.00000 0.00095 15 2 I 1S 0.00000 0.00011 0.00023 0.00000 0.32201 16 2S 0.00000 0.00008 0.00029 0.00000 0.42731 17 3PX 0.00003 0.00000 0.00000 0.00048 0.00000 18 3PY 0.00000 0.00135 0.00081 0.00000 0.00000 19 3PZ 0.00000 0.00004 0.00022 0.00000 0.00000 20 4PX 0.00000 0.00000 0.00000 0.00071 0.00000 21 4PY 0.00000 0.00040 0.00013 0.00000 0.00000 22 4PZ 0.00000 0.00024 0.00008 0.00000 0.00000 23 3 I 1S 0.00008 0.00003 0.00006 0.00018 0.00000 24 2S 0.00006 0.00002 0.00007 0.00022 0.00000 25 3PX 0.00069 0.00033 -0.00004 0.00077 0.00001 26 3PY 0.00033 0.00003 0.00060 -0.00004 -0.00003 27 3PZ 0.00003 0.00001 0.00005 0.00016 0.00000 28 4PX 0.00019 0.00012 0.00004 0.00023 0.00035 29 4PY 0.00012 -0.00002 0.00052 0.00004 -0.00092 30 4PZ 0.00018 0.00006 0.00002 0.00006 0.00000 31 4 I 1S 0.00008 0.00003 0.00006 0.00018 0.00000 32 2S 0.00006 0.00002 0.00007 0.00022 0.00000 33 3PX 0.00069 0.00033 -0.00004 0.00077 0.00001 34 3PY 0.00033 0.00003 0.00060 -0.00004 -0.00003 35 3PZ 0.00003 0.00001 0.00005 0.00016 0.00000 36 4PX 0.00019 0.00012 0.00004 0.00023 0.00035 37 4PY 0.00012 -0.00002 0.00052 0.00004 -0.00092 38 4PZ 0.00018 0.00006 0.00002 0.00006 0.00000 16 17 18 19 20 16 2S 0.87223 17 3PX 0.00000 0.66392 18 3PY 0.00000 0.00000 0.33151 19 3PZ 0.00000 0.00000 0.00000 0.64081 20 4PX 0.00000 0.42416 0.00000 0.00000 0.51839 21 4PY 0.00000 0.00000 0.15388 0.00000 0.00000 22 4PZ 0.00000 0.00000 0.00000 0.39745 0.00000 23 3 I 1S 0.00000 -0.00002 0.00000 0.00000 -0.00063 24 2S 0.00011 -0.00052 0.00010 0.00000 -0.00280 25 3PX 0.00031 -0.00005 -0.00016 0.00000 -0.00058 26 3PY -0.00074 -0.00032 -0.00063 0.00000 -0.00410 27 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 28 4PX 0.00170 -0.00038 -0.00048 0.00000 -0.00056 29 4PY -0.00390 -0.00364 -0.00693 0.00000 -0.01089 30 4PZ 0.00000 0.00000 0.00000 0.00025 0.00000 31 4 I 1S 0.00000 -0.00002 0.00000 0.00000 -0.00063 32 2S 0.00011 -0.00052 0.00010 0.00000 -0.00280 33 3PX 0.00031 -0.00005 -0.00016 0.00000 -0.00058 34 3PY -0.00074 -0.00032 -0.00063 0.00000 -0.00410 35 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 36 4PX 0.00170 -0.00038 -0.00048 0.00000 -0.00056 37 4PY -0.00390 -0.00364 -0.00693 0.00000 -0.01089 38 4PZ 0.00000 0.00000 0.00000 0.00025 0.00000 21 22 23 24 25 21 4PY 0.14850 22 4PZ 0.00000 0.47545 23 3 I 1S 0.00007 0.00000 0.32201 24 2S 0.00060 0.00000 0.42731 0.87223 25 3PX -0.00095 0.00000 0.00000 0.00000 0.41461 26 3PY -0.00580 0.00000 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00025 0.00000 0.00000 0.00000 28 4PX 0.00001 0.00000 0.00000 0.00000 0.22145 29 4PY -0.01480 0.00000 0.00000 0.00000 0.00000 30 4PZ 0.00000 0.00132 0.00000 0.00000 0.00000 31 4 I 1S 0.00007 0.00000 0.00000 0.00000 -0.00002 32 2S 0.00060 0.00000 0.00000 0.00011 -0.00042 33 3PX -0.00095 0.00000 -0.00002 -0.00042 -0.00115 34 3PY -0.00580 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00025 0.00000 0.00000 0.00000 36 4PX 0.00001 0.00000 -0.00057 -0.00220 -0.01160 37 4PY -0.01480 0.00000 0.00000 0.00000 0.00000 38 4PZ 0.00000 0.00132 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PY 0.58081 27 3PZ 0.00000 0.64081 28 4PX 0.00000 0.00000 0.24098 29 4PY 0.35659 0.00000 0.00000 0.42592 30 4PZ 0.00000 0.39745 0.00000 0.00000 0.47545 31 4 I 1S 0.00000 0.00000 -0.00057 0.00000 0.00000 32 2S 0.00000 0.00000 -0.00220 0.00000 0.00000 33 3PX 0.00000 0.00000 -0.01160 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00017 0.00000 35 3PZ 0.00000 0.00001 0.00000 0.00000 0.00025 36 4PX 0.00000 0.00000 -0.02736 0.00000 0.00000 37 4PY 0.00017 0.00000 0.00000 0.00111 0.00000 38 4PZ 0.00000 0.00025 0.00000 0.00000 0.00132 31 32 33 34 35 31 4 I 1S 0.32201 32 2S 0.42731 0.87223 33 3PX 0.00000 0.00000 0.41461 34 3PY 0.00000 0.00000 0.00000 0.58081 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.64081 36 4PX 0.00000 0.00000 0.22145 0.00000 0.00000 37 4PY 0.00000 0.00000 0.00000 0.35659 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.39745 36 37 38 36 4PX 0.24098 37 4PY 0.00000 0.42592 38 4PZ 0.00000 0.00000 0.47545 Gross orbital populations: 1 1 1 N 1S 1.99786 2 2S 0.88676 3 2PX 0.61764 4 2PY 0.61764 5 2PZ 0.78646 6 3S 1.10131 7 3PX 0.54146 8 3PY 0.54146 9 3PZ 0.65115 10 4D 0 0.00176 11 4D+1 0.00515 12 4D-1 0.00515 13 4D+2 0.00540 14 4D-2 0.00540 15 2 I 1S 0.73787 16 2S 1.23567 17 3PX 1.08057 18 3PY 0.59401 19 3PZ 1.04368 20 4PX 0.90043 21 4PY 0.29915 22 4PZ 0.85376 23 3 I 1S 0.73787 24 2S 1.23567 25 3PX 0.71565 26 3PY 0.95893 27 3PZ 1.04368 28 4PX 0.44947 29 4PY 0.75011 30 4PZ 0.85376 31 4 I 1S 0.73787 32 2S 1.23567 33 3PX 0.71565 34 3PY 0.95893 35 3PZ 1.04368 36 4PX 0.44947 37 4PY 0.75011 38 4PZ 0.85376 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.536014 0.076197 0.076197 0.076197 2 I 0.076197 6.778388 -0.054726 -0.054726 3 I 0.076197 -0.054726 6.778388 -0.054726 4 I 0.076197 -0.054726 -0.054726 6.778388 Mulliken charges: 1 1 N -0.764603 2 I 0.254868 3 I 0.254868 4 I 0.254868 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.764603 2 I 0.254868 3 I 0.254868 4 I 0.254868 APT charges: 1 1 N 0.636349 2 I -0.212158 3 I -0.212127 4 I -0.212127 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.636349 2 I -0.212158 3 I -0.212127 4 I -0.212127 Electronic spatial extent (au): = 476.2451 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3109 Tot= 1.3109 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5803 YY= -61.5803 ZZ= -68.4377 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2858 YY= 2.2858 ZZ= -4.5716 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 17.0127 ZZZ= -7.7800 XYY= 0.0000 XXY= -17.0127 XXZ= -7.7429 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7429 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -804.5725 YYYY= -804.5725 ZZZZ= -131.6380 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -10.0267 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -268.1908 XXZZ= -171.4925 YYZZ= -171.4925 XXYZ= 10.0267 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.725652595555D+01 E-N=-3.074389853451D+02 KE= 6.374383588957D+01 Symmetry A' KE= 5.774122950155D+01 Symmetry A" KE= 6.002606388013D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.470868 22.065444 2 (A1)--O -0.877729 1.502437 3 (E)--O -0.700758 0.419934 4 (E)--O -0.700758 0.419934 5 (A1)--O -0.635106 0.892994 6 (E)--O -0.422767 0.988468 7 (E)--O -0.422767 0.988468 8 (A1)--O -0.375737 0.986183 9 (E)--O -0.302364 0.505214 10 (E)--O -0.302364 0.505214 11 (E)--O -0.280948 0.532727 12 (E)--O -0.280948 0.532727 13 (A2)--O -0.267693 0.554961 14 (A1)--O -0.257764 0.977215 15 (A1)--V -0.169013 1.206022 16 (E)--V -0.090671 1.376657 17 (E)--V -0.090671 1.376657 18 (A1)--V 0.341222 0.849697 19 (E)--V 0.346659 0.935877 20 (E)--V 0.346659 0.935877 21 (E)--V 0.365214 0.855362 22 (E)--V 0.365214 0.855362 23 (A1)--V 0.369142 0.971826 24 (E)--V 0.403416 0.867175 25 (E)--V 0.403416 0.867175 26 (A2)--V 0.445683 0.886868 27 (A1)--V 0.690198 2.727384 28 (E)--V 0.780316 2.861147 29 (E)--V 0.780316 2.861147 30 (A1)--V 0.994548 3.097984 31 (E)--V 1.629839 2.816453 32 (E)--V 1.629839 2.816453 33 (A1)--V 1.676627 2.862885 34 (E)--V 1.705538 2.961554 35 (E)--V 1.705538 2.961554 36 (A1)--V 8.592091 2.420634 37 (E)--V 10.079909 2.657154 38 (E)--V 10.079909 2.657154 Total kinetic energy from orbitals= 6.374383588957D+01 Exact polarizability: 96.323 0.000 96.324 0.000 -0.001 13.143 Approx polarizability: 154.662 0.000 154.662 0.000 0.000 26.510 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: NI3_opt Storage needed: 4538 in NPA, 5920 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99995 -14.38228 2 N 1 S Val( 2S) 1.86218 -0.81119 3 N 1 S Ryd( 3S) 0.00132 1.02256 4 N 1 px Val( 2p) 1.24614 -0.31498 5 N 1 px Ryd( 3p) 0.00087 0.80462 6 N 1 py Val( 2p) 1.24614 -0.31498 7 N 1 py Ryd( 3p) 0.00087 0.80462 8 N 1 pz Val( 2p) 1.47503 -0.30505 9 N 1 pz Ryd( 3p) 0.00064 0.67036 10 N 1 dxy Ryd( 3d) 0.00102 1.65395 11 N 1 dxz Ryd( 3d) 0.00188 1.65360 12 N 1 dyz Ryd( 3d) 0.00188 1.65360 13 N 1 dx2y2 Ryd( 3d) 0.00102 1.65395 14 N 1 dz2 Ryd( 3d) 0.00135 1.65932 15 I 2 S Val( 5S) 1.94407 -0.66385 16 I 2 S Ryd( 6S) 0.00026 9.44904 17 I 2 px Val( 5p) 1.98220 -0.29146 18 I 2 px Ryd( 6p) 0.00080 0.41282 19 I 2 py Val( 5p) 0.89747 -0.24872 20 I 2 py Ryd( 6p) 0.00261 0.45035 21 I 2 pz Val( 5p) 1.89167 -0.28441 22 I 2 pz Ryd( 6p) 0.00084 0.38765 23 I 3 S Val( 5S) 1.94407 -0.66385 24 I 3 S Ryd( 6S) 0.00026 9.44904 25 I 3 px Val( 5p) 1.16865 -0.25940 26 I 3 px Ryd( 6p) 0.00216 0.44097 27 I 3 py Val( 5p) 1.71102 -0.28078 28 I 3 py Ryd( 6p) 0.00125 0.42220 29 I 3 pz Val( 5p) 1.89167 -0.28441 30 I 3 pz Ryd( 6p) 0.00084 0.38765 31 I 4 S Val( 5S) 1.94407 -0.66385 32 I 4 S Ryd( 6S) 0.00026 9.44904 33 I 4 px Val( 5p) 1.16865 -0.25940 34 I 4 px Ryd( 6p) 0.00216 0.44097 35 I 4 py Val( 5p) 1.71102 -0.28078 36 I 4 py Ryd( 6p) 0.00125 0.42220 37 I 4 pz Val( 5p) 1.89167 -0.28441 38 I 4 pz Ryd( 6p) 0.00084 0.38765 [138 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.84028 1.99995 5.82949 0.01084 7.84028 I 2 0.28009 46.00000 6.71540 0.00451 52.71991 I 3 0.28009 46.00000 6.71540 0.00451 52.71991 I 4 0.28009 46.00000 6.71540 0.00451 52.71991 ======================================================================= * Total * 0.00000 139.99995 25.97569 0.02436 166.00000 Natural Population -------------------------------------------------------- Effective Core 138.00000 Core 1.99995 ( 99.9976% of 2) Valence 25.97569 ( 99.9065% of 26) Natural Minimal Basis 165.97564 ( 99.9853% of 166) Natural Rydberg Basis 0.02436 ( 0.0147% of 166) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.86)2p( 3.97)3d( 0.01) I 2 [core]5S( 1.94)5p( 4.77) I 3 [core]5S( 1.94)5p( 4.77) I 4 [core]5S( 1.94)5p( 4.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 165.80445 0.19555 1 3 0 10 0 0 0.08 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 138.00000 Core 1.99995 ( 99.998% of 2) Valence Lewis 25.80450 ( 99.248% of 26) ================== ============================ Total Lewis 165.80445 ( 99.882% of 166) ----------------------------------------------------- Valence non-Lewis 0.18612 ( 0.112% of 166) Rydberg non-Lewis 0.00943 ( 0.006% of 166) ================== ============================ Total non-Lewis 0.19555 ( 0.118% of 166) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99849) BD ( 1) N 1 - I 2 ( 62.84%) 0.7927* N 1 s( 6.90%)p13.48( 92.98%)d 0.02( 0.12%) 0.0000 0.2624 0.0104 0.0000 0.0000 0.8157 -0.0023 -0.5141 -0.0015 0.0000 0.0000 -0.0303 -0.0173 0.0053 ( 37.16%) 0.6096* I 2 s( 4.12%)p23.29( 95.88%) 0.2023 0.0156 0.0000 0.0000 -0.9468 0.0536 0.2430 -0.0220 2. (1.99849) BD ( 1) N 1 - I 3 ( 62.84%) 0.7927* N 1 s( 6.90%)p13.48( 92.98%)d 0.02( 0.12%) 0.0000 0.2624 0.0104 0.7065 -0.0020 -0.4079 0.0012 -0.5141 -0.0015 -0.0150 -0.0263 0.0152 0.0086 0.0053 ( 37.16%) 0.6096* I 3 s( 4.12%)p23.29( 95.88%) 0.2023 0.0156 -0.8200 0.0464 0.4734 -0.0268 0.2430 -0.0220 3. (1.99849) BD ( 1) N 1 - I 4 ( 62.84%) 0.7927* N 1 s( 6.90%)p13.48( 92.98%)d 0.02( 0.12%) 0.0000 -0.2624 -0.0104 0.7065 -0.0020 0.4079 -0.0012 0.5141 0.0015 -0.0150 -0.0263 -0.0152 -0.0086 -0.0053 ( 37.16%) 0.6096* I 4 s( 4.12%)p23.29( 95.88%) -0.2023 -0.0156 -0.8200 0.0464 -0.4734 0.0268 -0.2430 0.0220 4. (1.99995) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99889) LP ( 1) N 1 s( 79.31%)p 0.26( 20.64%)d 0.00( 0.05%) 0.0000 0.8905 -0.0047 0.0000 0.0000 0.0000 0.0000 0.4542 0.0119 0.0000 0.0000 0.0000 0.0000 -0.0214 6. (1.99963) LP ( 1) I 2 s( 83.33%)p 0.20( 16.67%) 0.9129 -0.0014 0.0000 0.0000 0.0926 -0.0077 -0.3975 -0.0009 7. (1.98248) LP ( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 0.0118 0.0000 0.0000 0.0000 0.0000 8. (1.95460) LP ( 3) I 2 s( 12.57%)p 6.95( 87.43%) 0.3546 0.0005 0.0000 0.0000 0.3028 0.0045 0.8846 0.0089 9. (1.99963) LP ( 1) I 3 s( 83.33%)p 0.20( 16.67%) 0.9129 -0.0014 0.0802 -0.0066 -0.0463 0.0038 -0.3975 -0.0009 10. (1.98248) LP ( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.0059 0.8660 0.0102 0.0000 0.0000 11. (1.95460) LP ( 3) I 3 s( 12.57%)p 6.95( 87.43%) 0.3546 0.0005 0.2622 0.0039 -0.1514 -0.0022 0.8846 0.0089 12. (1.99963) LP ( 1) I 4 s( 83.33%)p 0.20( 16.67%) 0.9129 -0.0014 -0.0802 0.0066 -0.0463 0.0038 -0.3975 -0.0009 13. (1.98248) LP ( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 -0.0059 0.8660 0.0102 0.0000 0.0000 14. (1.95460) LP ( 3) I 4 s( 12.57%)p 6.95( 87.43%) 0.3546 0.0005 -0.2622 -0.0039 -0.1514 -0.0022 0.8846 0.0089 15. (0.00136) RY*( 1) N 1 s( 76.48%)p 0.05( 3.80%)d 0.26( 19.72%) 0.0000 -0.0083 0.8745 0.0000 0.0000 0.0000 0.0000 0.0095 -0.1947 0.0000 0.0000 0.0000 0.0000 -0.4441 16. (0.00104) RY*( 2) N 1 s( 0.00%)p 1.00( 71.90%)d 0.39( 28.10%) 0.0000 0.0000 0.0000 -0.0093 0.8479 0.0000 0.0000 0.0000 0.0000 -0.5299 -0.0131 0.0000 0.0000 0.0000 17. (0.00104) RY*( 3) N 1 s( 0.00%)p 1.00( 71.90%)d 0.39( 28.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0093 0.8479 0.0000 0.0000 0.0000 0.0000 -0.0131 -0.5299 0.0000 18. (0.00037) RY*( 4) N 1 s( 0.00%)p 1.00( 20.28%)d 3.93( 79.72%) 0.0000 0.0000 0.0000 -0.0021 0.4503 0.0000 0.0000 0.0000 0.0000 0.7332 -0.5096 0.0000 0.0000 0.0000 19. (0.00037) RY*( 5) N 1 s( 0.00%)p 1.00( 20.28%)d 3.93( 79.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.4503 0.0000 0.0000 0.0000 0.0000 -0.5096 0.7332 0.0000 20. (0.00031) RY*( 6) N 1 s( 3.03%)p31.76( 96.20%)d 0.26( 0.77%) 0.0000 -0.0112 0.1737 0.0000 0.0000 0.0000 0.0000 -0.0060 0.9808 0.0000 0.0000 0.0000 0.0000 -0.0879 21. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 8.00%)d11.50( 92.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0418 0.2798 0.0000 0.0000 0.0000 0.0000 0.8595 0.4257 0.0000 22. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 8.00%)d11.50( 92.00%) 0.0000 0.0000 0.0000 0.0418 0.2798 0.0000 0.0000 0.0000 0.0000 0.4257 0.8595 0.0000 0.0000 0.0000 23. (0.00000) RY*( 9) N 1 s( 20.49%)p 0.00( 0.06%)d 3.88( 79.45%) 24. (0.00070) RY*( 1) I 2 s( 8.18%)p11.22( 91.82%) -0.0062 0.2860 0.0000 0.0000 0.0573 0.8734 -0.0178 -0.3896 25. (0.00052) RY*( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0118 0.9999 0.0000 0.0000 0.0000 0.0000 26. (0.00027) RY*( 3) I 2 s( 17.07%)p 4.86( 82.93%) -0.0004 0.4131 0.0000 0.0000 -0.0016 0.2547 -0.0096 0.8743 27. (0.00001) RY*( 4) I 2 s( 74.73%)p 0.34( 25.27%) 28. (0.00070) RY*( 1) I 3 s( 8.18%)p11.22( 91.82%) -0.0062 0.2860 0.0496 0.7564 -0.0287 -0.4367 -0.0178 -0.3896 29. (0.00052) RY*( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0059 0.5000 -0.0102 0.8660 0.0000 0.0000 30. (0.00027) RY*( 3) I 3 s( 17.07%)p 4.86( 82.93%) -0.0004 0.4131 -0.0014 0.2206 0.0008 -0.1273 -0.0096 0.8743 31. (0.00001) RY*( 4) I 3 s( 74.73%)p 0.34( 25.27%) 32. (0.00070) RY*( 1) I 4 s( 8.18%)p11.22( 91.82%) -0.0062 0.2860 -0.0496 -0.7564 -0.0287 -0.4367 -0.0178 -0.3896 33. (0.00052) RY*( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0059 -0.5000 -0.0102 0.8660 0.0000 0.0000 34. (0.00027) RY*( 3) I 4 s( 17.07%)p 4.86( 82.93%) -0.0004 0.4131 0.0014 -0.2206 0.0008 -0.1273 -0.0096 0.8743 35. (0.00001) RY*( 4) I 4 s( 74.73%)p 0.34( 25.27%) 36. (0.06204) BD*( 1) N 1 - I 2 ( 37.16%) 0.6096* N 1 s( 6.90%)p13.48( 92.98%)d 0.02( 0.12%) 0.0000 -0.2624 -0.0104 0.0000 0.0000 -0.8157 0.0023 0.5141 0.0015 0.0000 0.0000 0.0303 0.0173 -0.0053 ( 62.84%) -0.7927* I 2 s( 4.12%)p23.29( 95.88%) -0.2023 -0.0156 0.0000 0.0000 0.9468 -0.0536 -0.2430 0.0220 37. (0.06204) BD*( 1) N 1 - I 3 ( 37.16%) 0.6096* N 1 s( 6.90%)p13.48( 92.98%)d 0.02( 0.12%) 0.0000 -0.2624 -0.0104 -0.7065 0.0020 0.4079 -0.0012 0.5141 0.0015 0.0150 0.0263 -0.0152 -0.0086 -0.0053 ( 62.84%) -0.7927* I 3 s( 4.12%)p23.29( 95.88%) -0.2023 -0.0156 0.8200 -0.0464 -0.4734 0.0268 -0.2430 0.0220 38. (0.06204) BD*( 1) N 1 - I 4 ( 37.16%) 0.6096* N 1 s( 6.90%)p13.48( 92.98%)d 0.02( 0.12%) 0.0000 0.2624 0.0104 -0.7065 0.0020 -0.4079 0.0012 -0.5141 -0.0015 0.0150 0.0263 0.0152 0.0086 0.0053 ( 62.84%) -0.7927* I 4 s( 4.12%)p23.29( 95.88%) 0.2023 0.0156 0.8200 -0.0464 0.4734 -0.0268 0.2430 -0.0220 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - I 2 108.1 90.0 122.4 90.0 14.3 76.1 270.0 4.2 2. BD ( 1) N 1 - I 3 108.1 330.0 122.4 330.0 14.3 76.1 150.0 4.2 3. BD ( 1) N 1 - I 4 108.1 210.0 122.4 210.0 14.3 76.1 30.0 4.2 7. LP ( 2) I 2 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 3) I 2 -- -- 19.0 90.0 -- -- -- -- 10. LP ( 2) I 3 -- -- 90.0 60.0 -- -- -- -- 11. LP ( 3) I 3 -- -- 19.0 330.0 -- -- -- -- 13. LP ( 2) I 4 -- -- 90.0 120.0 -- -- -- -- 14. LP ( 3) I 4 -- -- 19.0 210.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 7. LP ( 2) I 2 / 37. BD*( 1) N 1 - I 3 1.10 0.20 0.013 7. LP ( 2) I 2 / 38. BD*( 1) N 1 - I 4 1.10 0.20 0.013 8. LP ( 3) I 2 / 37. BD*( 1) N 1 - I 3 2.33 0.24 0.021 8. LP ( 3) I 2 / 38. BD*( 1) N 1 - I 4 2.33 0.24 0.021 10. LP ( 2) I 3 / 36. BD*( 1) N 1 - I 2 1.10 0.20 0.013 10. LP ( 2) I 3 / 38. BD*( 1) N 1 - I 4 1.10 0.20 0.013 11. LP ( 3) I 3 / 36. BD*( 1) N 1 - I 2 2.33 0.24 0.021 11. LP ( 3) I 3 / 38. BD*( 1) N 1 - I 4 2.33 0.24 0.021 13. LP ( 2) I 4 / 36. BD*( 1) N 1 - I 2 1.10 0.20 0.013 13. LP ( 2) I 4 / 37. BD*( 1) N 1 - I 3 1.10 0.20 0.013 14. LP ( 3) I 4 / 36. BD*( 1) N 1 - I 2 2.33 0.24 0.021 14. LP ( 3) I 4 / 37. BD*( 1) N 1 - I 3 2.33 0.24 0.021 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (I3N) 1. BD ( 1) N 1 - I 2 1.99849 -0.49971 2. BD ( 1) N 1 - I 3 1.99849 -0.49971 3. BD ( 1) N 1 - I 4 1.99849 -0.49971 4. CR ( 1) N 1 1.99995 -14.38220 5. LP ( 1) N 1 1.99889 -0.67852 6. LP ( 1) I 2 1.99963 -0.61211 7. LP ( 2) I 2 1.98248 -0.29156 37(v),38(v) 8. LP ( 3) I 2 1.95460 -0.33440 37(v),38(v) 9. LP ( 1) I 3 1.99963 -0.61211 10. LP ( 2) I 3 1.98248 -0.29156 36(v),38(v) 11. LP ( 3) I 3 1.95460 -0.33440 36(v),38(v) 12. LP ( 1) I 4 1.99963 -0.61211 13. LP ( 2) I 4 1.98248 -0.29156 36(v),37(v) 14. LP ( 3) I 4 1.95460 -0.33440 36(v),37(v) 15. RY*( 1) N 1 0.00136 1.09057 16. RY*( 2) N 1 0.00104 0.98252 17. RY*( 3) N 1 0.00104 0.98252 18. RY*( 4) N 1 0.00037 1.48631 19. RY*( 5) N 1 0.00037 1.48631 20. RY*( 6) N 1 0.00031 0.68875 21. RY*( 7) N 1 0.00022 1.64411 22. RY*( 8) N 1 0.00022 1.64411 23. RY*( 9) N 1 0.00000 1.57283 24. RY*( 1) I 2 0.00070 1.52592 25. RY*( 2) I 2 0.00052 0.41291 26. RY*( 3) I 2 0.00027 1.99010 27. RY*( 4) I 2 0.00001 6.75921 28. RY*( 1) I 3 0.00070 1.52592 29. RY*( 2) I 3 0.00052 0.41291 30. RY*( 3) I 3 0.00027 1.99010 31. RY*( 4) I 3 0.00001 6.75921 32. RY*( 1) I 4 0.00070 1.52592 33. RY*( 2) I 4 0.00052 0.41291 34. RY*( 3) I 4 0.00027 1.99010 35. RY*( 4) I 4 0.00001 6.75921 36. BD*( 1) N 1 - I 2 0.06204 -0.09534 37. BD*( 1) N 1 - I 3 0.06204 -0.09534 38. BD*( 1) N 1 - I 4 0.06204 -0.09534 ------------------------------- Total Lewis 165.80445 ( 99.8822%) Valence non-Lewis 0.18612 ( 0.1121%) Rydberg non-Lewis 0.00943 ( 0.0057%) ------------------------------- Total unit 1 166.00000 (100.0000%) Charge unit 1 0.00000 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 --- -12.7375 -12.7314 -6.2898 -0.0039 0.0188 0.0633 Low frequencies --- 101.0325 101.0332 147.4122 Diagonal vibrational polarizability: 12.5291117 12.5318330 1.3364882 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 -- 101.0324 101.0332 147.4122 Red. masses -- 115.8403 115.8409 103.1308 Frc consts -- 0.6967 0.6967 1.3204 IR Inten -- 1.0182 1.0177 0.8959 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 -- 356.3267 466.6756 466.6758 Red. masses -- 14.8494 14.7171 14.7171 Frc consts -- 1.1109 1.8884 1.8884 IR Inten -- 1.0712 79.6702 79.7048 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 -- 2951.963862951.963865859.74716 X -0.31623 0.94868 0.00000 Y 0.94868 0.31623 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) 0.02934 0.02934 0.01478 Rotational constants (GHZ): 0.61137 0.61137 0.30799 Zero-point vibrational energy 9804.3 (Joules/Mol) 2.34329 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.36 145.36 212.09 512.67 671.44 (Kelvin) 671.44 Zero-point correction= 0.003734 (Hartree/Particle) Thermal correction to Energy= 0.009534 Thermal correction to Enthalpy= 0.010478 Thermal correction to Gibbs Free Energy= -0.030447 Sum of electronic and zero-point Energies= -88.804854 Sum of electronic and thermal Energies= -88.799054 Sum of electronic and thermal Enthalpies= -88.798110 Sum of electronic and thermal Free Energies= -88.839036 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.983 15.974 86.135 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.811 Rotational 0.889 2.981 30.118 Vibrational 4.205 10.012 12.206 Vibration 1 0.604 1.948 3.434 Vibration 2 0.604 1.948 3.434 Vibration 3 0.617 1.905 2.705 Vibration 4 0.732 1.562 1.138 Vibration 5 0.824 1.324 0.747 Vibration 6 0.824 1.324 0.747 Q Log10(Q) Ln(Q) Total Bot 0.101075D+15 14.004643 32.246882 Total V=0 0.527576D+16 15.722285 36.201899 Vib (Bot) 0.384595D+00 -0.414996 -0.955563 Vib (Bot) 1 0.203090D+01 0.307688 0.708478 Vib (Bot) 2 0.203088D+01 0.307685 0.708471 Vib (Bot) 3 0.137654D+01 0.138790 0.319575 Vib (Bot) 4 0.515643D+00 -0.287651 -0.662340 Vib (Bot) 5 0.362448D+00 -0.440754 -1.014873 Vib (Bot) 6 0.362448D+00 -0.440754 -1.014874 Vib (V=0) 0.200746D+02 1.302646 2.999454 Vib (V=0) 1 0.259154D+01 0.413558 0.952253 Vib (V=0) 2 0.259153D+01 0.413556 0.952247 Vib (V=0) 3 0.196454D+01 0.293260 0.675257 Vib (V=0) 4 0.121825D+01 0.085738 0.197418 Vib (V=0) 5 0.111755D+01 0.048267 0.111139 Vib (V=0) 6 0.111755D+01 0.048267 0.111139 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308222D+09 8.488863 19.546329 Rotational 0.852659D+06 5.930776 13.656116 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000062868 2 53 0.000055568 -0.000032082 -0.000020956 3 53 -0.000055568 -0.000032082 -0.000020956 4 53 0.000000000 0.000064164 -0.000020956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064164 RMS 0.000038320 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067500 RMS 0.000044189 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 0.08955 R2 0.01493 0.08955 R3 0.01493 0.01493 0.08955 A1 0.00855 0.00855 -0.01359 0.08797 A2 0.01921 -0.00853 0.02230 -0.06392 0.18472 A3 -0.00853 0.01921 0.02230 -0.06392 -0.02156 D1 0.01856 0.01855 0.01419 0.02224 0.03369 A3 D1 A3 0.18473 D1 0.03370 0.07637 ITU= 0 Eigenvalues --- 0.06657 0.06901 0.07878 0.13730 0.21189 Eigenvalues --- 0.23888 Angle between quadratic step and forces= 17.79 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036309 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.40D-08 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12644 0.00007 0.00000 0.00063 0.00063 4.12707 R2 4.12644 0.00007 0.00000 0.00063 0.00063 4.12707 R3 4.12644 0.00007 0.00000 0.00063 0.00063 4.12707 A1 1.93469 0.00000 0.00000 -0.00011 -0.00011 1.93458 A2 1.93469 0.00000 0.00000 -0.00011 -0.00011 1.93458 A3 1.93469 0.00000 0.00000 -0.00011 -0.00011 1.93458 D1 2.15628 0.00000 0.00000 -0.00030 -0.00030 2.15598 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.000486 0.001800 YES RMS Displacement 0.000363 0.001200 YES Predicted change in Energy=-6.369422D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1836 -DE/DX = 0.0001 ! ! R2 R(1,3) 2.1836 -DE/DX = 0.0001 ! ! R3 R(1,4) 2.1836 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 110.8498 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.8498 -DE/DX = 0.0 ! ! A3 A(3,1,4) 110.8498 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 123.5457 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-018|Freq|RB3LYP|Gen|I3N1|MG4417|13-May- 2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq||NI3_opt||0,1|N,0.,0.,0.6722985119|I,1.7979560795,-1.0380504265,- 0.0044601075|I,-1.7979560795,-1.0380504265,-0.0044601075|I,0.,2.076100 853,-0.0044601075||Version=EM64W-G09RevD.01|State=1-A1|HF=-88.8085885| RMSD=3.579e-010|RMSF=3.832e-005|ZeroPoint=0.0037343|Thermal=0.0095342| Dipole=0.,0.,-0.5157326|DipoleDeriv=1.0241763,-0.000102,-0.0000296,-0. 000102,1.0240586,0.0000171,-0.0001766,0.000102,-0.1391866,-0.5492602,0 .3599917,0.1360585,0.3599917,-0.1335775,-0.0785534,0.2684466,-0.154987 7,0.0463624,-0.5492414,-0.3600041,-0.1360455,-0.3599298,-0.1335267,-0. 078548,-0.2683825,-0.1549787,0.0463873,0.0742851,0.0000634,0.0000018,- 0.0000109,-0.7570533,0.1570929,0.0000242,0.3099154,0.0463873|Polar=96. 3237255,-0.0003032,96.3233753,-0.0012169,0.0007026,13.1425367|PG=C03V [C3(N1),3SGV(I1)]|NImag=0||0.10915814,-0.00000004,0.10915810,0.0000062 6,-0.00000361,0.06330310,-0.04672055,0.01790438,0.01397989,0.06928686, 0.01790438,-0.02604635,-0.00807129,-0.02918622,0.03558552,0.02083443,- 0.01202876,-0.02109660,-0.01556697,0.00898759,0.01181136,-0.04672103,- 0.01790295,-0.01398188,-0.02105723,-0.00051354,-0.00228454,0.06928686, -0.01790410,-0.02604975,-0.00807114,0.00051354,0.00500448,0.00212457,0 .02918622,0.03558552,-0.02083600,-0.01202787,-0.02109993,0.00228454,0. 00212457,0.00464262,0.01556697,0.00898759,0.01181136,-0.01571266,-0.00 000142,-0.00000113,-0.00151094,0.01179859,-0.00298220,-0.00151094,-0.0 1179859,0.00298220,0.01873484,-0.00000026,-0.05705812,0.01614423,0.010 77152,-0.01454180,0.00091619,-0.01077152,-0.01454180,0.00091619,0.,0.0 8613754,-0.00000156,0.02405844,-0.02109993,-0.00069766,-0.00304075,0.0 0464262,0.00069766,-0.00304075,0.00464262,0.,-0.01797518,0.01181136||0 .,0.,-0.00006287,-0.00005557,0.00003208,0.00002096,0.00005557,0.000032 08,0.00002096,0.,-0.00006416,0.00002096|||@ IT IS BY LOGIC THAT WE PROVE, BUT BY INTUITION THAT WE DISCOVER. -- J.H.POINCARE (1854-1912) Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon May 13 16:15:12 2019.