Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6868. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 18-Feb-2016 ****************************************** %chk=H:\Computational lab\molecular modelling 2\1styearlab\PHunt_cn-_optf_pop-mn 915.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=grid=ul trafine ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1,40=1/1,7; 99/9=1/99; ---------------- CN- optimisation ---------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 N 0. 0. 0.5292 C 0. 0. -0.6174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1466 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 0.529200 2 6 0 0.000000 0.000000 -0.617400 --------------------------------------------------------------------- Stoichiometry CN(1-) Framework group C*V[C*(CN)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.529200 2 6 0 0.000000 0.000000 -0.617400 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.4858105 59.4858105 Standard basis: 6-31G(d,p) (6D, 7F) There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 19.3837805344 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+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. NBasis= 30 RedAO= T EigKep= 1.19D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 ExpMin= 1.69D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=994323. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -92.8214834120 A.U. after 13 cycles NFock= 13 Conv=0.10D-08 -V/T= 2.0053 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -13.99487 -9.85464 -0.57401 -0.09870 -0.02312 Alpha occ. eigenvalues -- -0.02312 0.02078 Alpha virt. eigenvalues -- 0.36875 0.36875 0.59288 0.84418 0.84418 Alpha virt. eigenvalues -- 0.88267 0.94351 1.07017 1.07017 1.18498 Alpha virt. eigenvalues -- 1.57142 1.85329 1.85329 1.91399 1.91399 Alpha virt. eigenvalues -- 2.30353 2.30353 2.72265 2.93947 2.93947 Alpha virt. eigenvalues -- 3.25586 3.97792 4.30912 Condensed to atoms (all electrons): 1 2 1 N 6.761851 0.801448 2 C 0.801448 5.635252 Mulliken charges: 1 1 N -0.563299 2 C -0.436701 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.563299 2 C -0.436701 Electronic spatial extent (au): = 47.1681 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.5645 Tot= 0.5645 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.7461 YY= -12.7461 ZZ= -17.5491 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6010 YY= 1.6010 ZZ= -3.2020 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 4.9084 XYY= 0.0000 XXY= 0.0000 XXZ= 0.9571 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.9571 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.5011 YYYY= -12.5011 ZZZZ= -49.0998 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.1670 XXZZ= -9.4021 YYZZ= -9.4021 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.938378053443D+01 E-N=-2.603542882577D+02 KE= 9.233525784014D+01 Symmetry A1 KE= 8.694050965082D+01 Symmetry A2 KE=-3.899853948302D-52 Symmetry B1 KE= 2.697374094664D+00 Symmetry B2 KE= 2.697374094664D+00 ******************************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: CN- optimisation Storage needed: 2904 in NPA, 3709 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99967 -13.73805 2 N 1 S Val( 2S) 1.58770 -0.30125 3 N 1 S Ryd( 3S) 0.01221 1.57286 4 N 1 S Ryd( 4S) 0.00000 3.67733 5 N 1 px Val( 2p) 1.25123 0.14270 6 N 1 px Ryd( 3p) 0.00000 1.04477 7 N 1 py Val( 2p) 1.25123 0.14270 8 N 1 py Ryd( 3p) 0.00000 1.04477 9 N 1 pz Val( 2p) 1.62461 0.08125 10 N 1 pz Ryd( 3p) 0.00481 1.09505 11 N 1 dxy Ryd( 3d) 0.00000 2.04752 12 N 1 dxz Ryd( 3d) 0.00431 2.14734 13 N 1 dyz Ryd( 3d) 0.00431 2.14734 14 N 1 dx2y2 Ryd( 3d) 0.00000 2.04752 15 N 1 dz2 Ryd( 3d) 0.00952 2.80096 16 C 2 S Cor( 1S) 1.99961 -9.67239 17 C 2 S Val( 2S) 1.54679 -0.03583 18 C 2 S Ryd( 3S) 0.03033 1.03395 19 C 2 S Ryd( 4S) 0.00003 4.21565 20 C 2 px Val( 2p) 0.74308 0.25438 21 C 2 px Ryd( 3p) 0.00006 0.85072 22 C 2 py Val( 2p) 0.74308 0.25438 23 C 2 py Ryd( 3p) 0.00006 0.85072 24 C 2 pz Val( 2p) 1.16536 0.35614 25 C 2 pz Ryd( 3p) 0.01838 0.87364 26 C 2 dxy Ryd( 3d) 0.00000 2.10930 27 C 2 dxz Ryd( 3d) 0.00132 2.67353 28 C 2 dyz Ryd( 3d) 0.00132 2.67353 29 C 2 dx2y2 Ryd( 3d) 0.00000 2.10930 30 C 2 dz2 Ryd( 3d) 0.00099 2.98026 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.74961 1.99967 5.71477 0.03517 7.74961 C 2 -0.25039 1.99961 4.19830 0.05248 6.25039 ======================================================================= * Total * -1.00000 3.99928 9.91307 0.08765 14.00000 Natural Population -------------------------------------------------------- Core 3.99928 ( 99.9821% of 4) Valence 9.91307 ( 99.1307% of 10) Natural Minimal Basis 13.91235 ( 99.3739% of 14) Natural Rydberg Basis 0.08765 ( 0.6261% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.59)2p( 4.13)3S( 0.01)3d( 0.02) C 2 [core]2S( 1.55)2p( 2.65)3S( 0.03)3p( 0.02) 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 13.98008 0.01992 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99928 ( 99.982% of 4) Valence Lewis 9.98080 ( 99.808% of 10) ================== ============================ Total Lewis 13.98008 ( 99.858% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.01991 ( 0.142% of 14) ================== ============================ Total non-Lewis 0.01992 ( 0.142% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - C 2 ( 62.43%) 0.7901* N 1 s( 53.48%)p 0.86( 45.96%)d 0.01( 0.56%) 0.0000 0.7282 -0.0675 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.6766 -0.0418 0.0000 0.0000 0.0000 0.0000 0.0748 ( 37.57%) 0.6129* C 2 s( 36.90%)p 1.71( 63.02%)d 0.00( 0.08%) 0.0000 0.5848 -0.1642 -0.0026 0.0000 0.0000 0.0000 0.0000 0.7877 0.0988 0.0000 0.0000 0.0000 0.0000 0.0288 2. (2.00000) BD ( 2) N 1 - C 2 ( 62.78%) 0.7923* N 1 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0586 0.0000 0.0000 0.0000 ( 37.22%) 0.6101* C 2 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0421 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) N 1 - C 2 ( 62.78%) 0.7923* N 1 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0586 0.0000 0.0000 ( 37.22%) 0.6101* C 2 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0090 0.0000 0.0000 0.0000 0.0000 0.0421 0.0000 0.0000 4. (1.99967) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99961) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.98535) LP ( 1) N 1 s( 46.82%)p 1.13( 53.08%)d 0.00( 0.10%) -0.0005 0.6828 0.0451 0.0003 0.0000 0.0000 0.0000 0.0000 0.7282 -0.0218 0.0000 0.0000 0.0000 0.0000 -0.0309 7. (1.99545) LP ( 1) C 2 s( 64.83%)p 0.54( 35.16%)d 0.00( 0.02%) -0.0002 0.8039 0.0443 0.0007 0.0000 0.0000 0.0000 0.0000 -0.5918 0.0368 0.0000 0.0000 0.0000 0.0000 -0.0124 8. (0.00479) RY*( 1) N 1 s( 51.36%)p 0.69( 35.27%)d 0.26( 13.37%) 0.0000 0.0525 0.7145 -0.0157 0.0000 0.0000 0.0000 0.0000 -0.0915 0.5868 0.0000 0.0000 0.0000 0.0000 -0.3657 9. (0.00007) RY*( 2) N 1 s( 48.75%)p 0.88( 42.81%)d 0.17( 8.44%) 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 5) N 1 s( 99.03%)p 0.01( 0.82%)d 0.00( 0.15%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.34%)d99.99( 99.66%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.34%)d99.99( 99.66%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) N 1 s( 0.56%)p39.63( 22.06%)d99.99( 77.38%) 18. (0.01497) RY*( 1) C 2 s( 42.19%)p 1.37( 57.60%)d 0.01( 0.21%) 0.0000 0.1068 0.6395 -0.0397 0.0000 0.0000 0.0000 0.0000 0.1456 -0.7448 0.0000 0.0000 0.0000 0.0000 0.0460 19. (0.00007) RY*( 2) C 2 s( 50.55%)p 0.82( 41.44%)d 0.16( 8.01%) 20. (0.00002) RY*( 3) C 2 s( 5.56%)p 0.50( 2.77%)d16.48( 91.67%) 21. (0.00000) RY*( 4) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) C 2 s( 99.97%)p 0.00( 0.02%)d 0.00( 0.01%) 23. (0.00000) RY*( 6) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) C 2 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 25. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 26. (0.00000) RY*( 9) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 28. (0.00000) BD*( 1) N 1 - C 2 ( 37.57%) 0.6129* N 1 s( 53.48%)p 0.86( 45.96%)d 0.01( 0.56%) ( 62.43%) -0.7901* C 2 s( 36.90%)p 1.71( 63.02%)d 0.00( 0.08%) 29. (0.00000) BD*( 2) N 1 - C 2 ( 37.22%) 0.6101* N 1 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) ( 62.78%) -0.7923* C 2 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 30. (0.00000) BD*( 3) N 1 - C 2 ( 37.22%) 0.6101* N 1 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) ( 62.78%) -0.7923* C 2 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 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 ======================================================================================== 2. BD ( 2) N 1 - C 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) N 1 - C 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 7. LP ( 1) C 2 -- -- 180.0 0.0 -- -- -- -- 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 1. BD ( 1) N 1 - C 2 / 18. RY*( 1) C 2 1.21 1.69 0.040 4. CR ( 1) N 1 / 18. RY*( 1) C 2 5.98 14.67 0.265 5. CR ( 1) C 2 / 8. RY*( 1) N 1 2.74 11.15 0.156 6. LP ( 1) N 1 / 12. RY*( 5) N 1 0.72 3.81 0.047 6. LP ( 1) N 1 / 18. RY*( 1) C 2 13.56 1.13 0.111 6. LP ( 1) N 1 / 28. BD*( 1) N 1 - C 2 0.61 1.49 0.027 7. LP ( 1) C 2 / 8. RY*( 1) N 1 5.81 1.59 0.086 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CN) 1. BD ( 1) N 1 - C 2 2.00000 -0.75689 18(g) 2. BD ( 2) N 1 - C 2 2.00000 -0.02312 3. BD ( 3) N 1 - C 2 2.00000 -0.02312 4. CR ( 1) N 1 1.99967 -13.73919 18(v) 5. CR ( 1) C 2 1.99961 -9.67284 8(v) 6. LP ( 1) N 1 1.98535 -0.20522 18(v),12(g),28(g) 7. LP ( 1) C 2 1.99545 -0.10768 8(v) 8. RY*( 1) N 1 0.00479 1.47978 9. RY*( 2) N 1 0.00007 1.38915 10. RY*( 3) N 1 0.00000 1.04495 11. RY*( 4) N 1 0.00000 1.04495 12. RY*( 5) N 1 0.00000 3.60216 13. RY*( 6) N 1 0.00000 2.04752 14. RY*( 7) N 1 0.00000 2.14686 15. RY*( 8) N 1 0.00000 2.14686 16. RY*( 9) N 1 0.00000 2.04752 17. RY*( 10) N 1 0.00000 2.65457 18. RY*( 1) C 2 0.01497 0.92957 19. RY*( 2) C 2 0.00007 1.15427 20. RY*( 3) C 2 0.00002 2.76326 21. RY*( 4) C 2 0.00000 0.85259 22. RY*( 5) C 2 0.00000 4.16805 23. RY*( 6) C 2 0.00000 2.10930 24. RY*( 7) C 2 0.00000 2.66899 25. RY*( 8) C 2 0.00000 2.66899 26. RY*( 9) C 2 0.00000 2.10930 27. RY*( 10) C 2 0.00000 0.85259 28. BD*( 1) N 1 - C 2 0.00000 1.28060 29. BD*( 2) N 1 - C 2 0.00000 0.42317 30. BD*( 3) N 1 - C 2 0.00000 0.42317 ------------------------------- Total Lewis 13.98008 ( 99.8577%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01991 ( 0.1422%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 -1.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.089659343 2 6 0.000000000 0.000000000 -0.089659343 ------------------------------------------------------------------- Cartesian Forces: Max 0.089659343 RMS 0.051764846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089659343 RMS 0.089659343 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 R1 1.36980 ITU= 0 Eigenvalues --- 1.36980 RFO step: Lambda=-5.84367361D-03 EMin= 1.36979746D+00 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04608668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.16676 0.08966 0.00000 0.06518 0.06518 2.23194 Item Value Threshold Converged? Maximum Force 0.089659 0.000450 NO RMS Force 0.089659 0.000300 NO Maximum Displacement 0.032588 0.001800 NO RMS Displacement 0.046087 0.001200 NO Predicted change in Energy=-2.934249D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.546445 2 6 0 0.000000 0.000000 -0.634645 --------------------------------------------------------------------- Stoichiometry CN(1-) Framework group C*V[C*(CN)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.545118 2 6 0 0.000000 0.000000 -0.635971 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 56.0623593 56.0623593 Standard basis: 6-31G(d,p) (6D, 7F) There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 18.8177406025 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+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. NBasis= 30 RedAO= T EigKep= 1.34D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "H:\Computational lab\molecular modelling 2\1styearlab\PHunt_cn-_optf_pop-mn915.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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) ExpMin= 1.69D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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=994323. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -92.8245135649 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0071 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.006383264 2 6 0.000000000 0.000000000 -0.006383264 ------------------------------------------------------------------- Cartesian Forces: Max 0.006383264 RMS 0.003685379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006383264 RMS 0.006383264 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= -3.03D-03 DEPred=-2.93D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 6.52D-02 DXNew= 5.0454D-01 1.9553D-01 Trust test= 1.03D+00 RLast= 6.52D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 1.27770 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 1.27770 RFO step: Lambda= 0.00000000D+00 EMin= 1.27770287D+00 Quartic linear search produced a step of 0.08683. Iteration 1 RMS(Cart)= 0.00400163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.23194 0.00638 0.00566 0.00000 0.00566 2.23760 Item Value Threshold Converged? Maximum Force 0.006383 0.000450 NO RMS Force 0.006383 0.000300 NO Maximum Displacement 0.002830 0.001800 NO RMS Displacement 0.004002 0.001200 NO Predicted change in Energy=-1.566400D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.547942 2 6 0 0.000000 0.000000 -0.636142 --------------------------------------------------------------------- Stoichiometry CN(1-) Framework group C*V[C*(CN)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.546501 2 6 0 0.000000 0.000000 -0.637584 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 55.7791407 55.7791407 Standard basis: 6-31G(d,p) (6D, 7F) There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 18.7701482215 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+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. NBasis= 30 RedAO= T EigKep= 1.35D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "H:\Computational lab\molecular modelling 2\1styearlab\PHunt_cn-_optf_pop-mn915.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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) Keep R1 ints in memory in symmetry-blocked form, NReq=994323. 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. SCF Done: E(RB3LYP) = -92.8245315334 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0072 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000012208 2 6 0.000000000 0.000000000 0.000012208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012208 RMS 0.000007048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000012208 RMS 0.000012208 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.80D-05 DEPred=-1.57D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 5.66D-03 DXNew= 5.0454D-01 1.6977D-02 Trust test= 1.15D+00 RLast= 5.66D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 1.13011 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 1.13011 RFO step: Lambda= 0.00000000D+00 EMin= 1.13011087D+00 Quartic linear search produced a step of -0.00193. Iteration 1 RMS(Cart)= 0.00000771 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.23760 -0.00001 -0.00001 0.00000 -0.00001 2.23758 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000005 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-6.592998D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1841 -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 0.547942 2 6 0 0.000000 0.000000 -0.636142 --------------------------------------------------------------------- Stoichiometry CN(1-) Framework group C*V[C*(CN)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.546501 2 6 0 0.000000 0.000000 -0.637584 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 55.7791407 55.7791407 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -14.00393 -9.86720 -0.56195 -0.10626 -0.01696 Alpha occ. eigenvalues -- -0.01696 0.01857 Alpha virt. eigenvalues -- 0.35435 0.35435 0.59206 0.84601 0.84601 Alpha virt. eigenvalues -- 0.88515 0.94032 1.06380 1.06380 1.13255 Alpha virt. eigenvalues -- 1.53882 1.86306 1.86306 1.88435 1.88435 Alpha virt. eigenvalues -- 2.28011 2.28011 2.66831 2.89718 2.89718 Alpha virt. eigenvalues -- 3.18395 3.94758 4.29907 Condensed to atoms (all electrons): 1 2 1 N 6.816342 0.767703 2 C 0.767703 5.648253 Mulliken charges: 1 1 N -0.584045 2 C -0.415955 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.584045 2 C -0.415955 Electronic spatial extent (au): = 48.4588 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.5236 Tot= 0.5236 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.8596 YY= -12.8596 ZZ= -17.7023 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6142 YY= 1.6142 ZZ= -3.2285 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.0370 XYY= 0.0000 XXY= 0.0000 XXZ= 0.9654 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.9654 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.7036 YYYY= -12.7036 ZZZZ= -51.1794 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.2345 XXZZ= -9.7395 YYZZ= -9.7395 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.877014822145D+01 E-N=-2.589636969911D+02 KE= 9.215881196953D+01 Symmetry A1 KE= 8.682214191133D+01 Symmetry A2 KE=-3.177481713339D-52 Symmetry B1 KE= 2.668335029097D+00 Symmetry B2 KE= 2.668335029097D+00 ******************************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: CN- optimisation Storage needed: 2904 in NPA, 3709 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99970 -13.76719 2 N 1 S Val( 2S) 1.61205 -0.31599 3 N 1 S Ryd( 3S) 0.01121 1.54602 4 N 1 S Ryd( 4S) 0.00000 3.65855 5 N 1 px Val( 2p) 1.25397 0.13740 6 N 1 px Ryd( 3p) 0.00001 1.04352 7 N 1 py Val( 2p) 1.25397 0.13740 8 N 1 py Ryd( 3p) 0.00001 1.04352 9 N 1 pz Val( 2p) 1.60336 0.08565 10 N 1 pz Ryd( 3p) 0.00406 1.08843 11 N 1 dxy Ryd( 3d) 0.00000 2.04901 12 N 1 dxz Ryd( 3d) 0.00384 2.13255 13 N 1 dyz Ryd( 3d) 0.00384 2.13255 14 N 1 dx2y2 Ryd( 3d) 0.00000 2.04901 15 N 1 dz2 Ryd( 3d) 0.00838 2.76368 16 C 2 S Cor( 1S) 1.99967 -9.70179 17 C 2 S Val( 2S) 1.56826 -0.05628 18 C 2 S Ryd( 3S) 0.02884 1.02283 19 C 2 S Ryd( 4S) 0.00003 4.22238 20 C 2 px Val( 2p) 0.74076 0.24318 21 C 2 px Ryd( 3p) 0.00013 0.85084 22 C 2 py Val( 2p) 0.74076 0.24318 23 C 2 py Ryd( 3p) 0.00013 0.85084 24 C 2 pz Val( 2p) 1.14629 0.34161 25 C 2 pz Ryd( 3p) 0.01717 0.86234 26 C 2 dxy Ryd( 3d) 0.00000 2.09416 27 C 2 dxz Ryd( 3d) 0.00129 2.62125 28 C 2 dyz Ryd( 3d) 0.00129 2.62125 29 C 2 dx2y2 Ryd( 3d) 0.00000 2.09416 30 C 2 dz2 Ryd( 3d) 0.00098 2.91680 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.75441 1.99970 5.72334 0.03136 7.75441 C 2 -0.24559 1.99967 4.19606 0.04987 6.24559 ======================================================================= * Total * -1.00000 3.99937 9.91940 0.08123 14.00000 Natural Population -------------------------------------------------------- Core 3.99937 ( 99.9842% of 4) Valence 9.91940 ( 99.1940% of 10) Natural Minimal Basis 13.91877 ( 99.4198% of 14) Natural Rydberg Basis 0.08123 ( 0.5802% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.61)2p( 4.11)3S( 0.01)3d( 0.02) C 2 [core]2S( 1.57)2p( 2.63)3S( 0.03)3p( 0.02) 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 13.98265 0.01735 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99937 ( 99.984% of 4) Valence Lewis 9.98328 ( 99.833% of 10) ================== ============================ Total Lewis 13.98265 ( 99.876% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.01735 ( 0.124% of 14) ================== ============================ Total non-Lewis 0.01735 ( 0.124% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - C 2 ( 62.39%) 0.7899* N 1 s( 50.39%)p 0.97( 49.10%)d 0.01( 0.51%) 0.0000 0.7067 -0.0671 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.6997 -0.0387 0.0000 0.0000 0.0000 0.0000 0.0714 ( 37.61%) 0.6133* C 2 s( 35.31%)p 1.83( 64.61%)d 0.00( 0.08%) 0.0000 0.5715 -0.1628 -0.0024 0.0000 0.0000 0.0000 0.0000 0.7976 0.0997 0.0000 0.0000 0.0000 0.0000 0.0288 2. (2.00000) BD ( 2) N 1 - C 2 ( 62.89%) 0.7930* N 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0553 0.0000 0.0000 0.0000 ( 37.11%) 0.6092* C 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0417 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) N 1 - C 2 ( 62.89%) 0.7930* N 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0027 0.0000 0.0000 0.0000 0.0000 -0.0553 0.0000 0.0000 ( 37.11%) 0.6092* C 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0133 0.0000 0.0000 0.0000 0.0000 0.0417 0.0000 0.0000 4. (1.99970) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99967) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.98713) LP ( 1) N 1 s( 49.94%)p 1.00( 49.98%)d 0.00( 0.08%) -0.0004 0.7054 0.0421 0.0003 0.0000 0.0000 0.0000 0.0000 0.7067 -0.0191 0.0000 0.0000 0.0000 0.0000 -0.0276 7. (1.99615) LP ( 1) C 2 s( 66.43%)p 0.51( 33.55%)d 0.00( 0.02%) -0.0002 0.8139 0.0425 0.0007 0.0000 0.0000 0.0000 0.0000 -0.5783 0.0335 0.0000 0.0000 0.0000 0.0000 -0.0123 8. (0.00406) RY*( 1) N 1 s( 50.86%)p 0.72( 36.57%)d 0.25( 12.57%) 0.0000 0.0485 0.7112 -0.0213 0.0000 0.0000 0.0000 0.0000 -0.0884 0.5982 0.0000 0.0000 0.0000 0.0000 -0.3545 9. (0.00006) RY*( 2) N 1 s( 49.48%)p 0.86( 42.62%)d 0.16( 7.89%) 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) N 1 s( 98.85%)p 0.01( 0.98%)d 0.00( 0.17%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.31%)d99.99( 99.69%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.31%)d99.99( 99.69%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) N 1 s( 0.48%)p43.44( 20.74%)d99.99( 78.78%) 18. (0.01316) RY*( 1) C 2 s( 41.21%)p 1.42( 58.52%)d 0.01( 0.26%) 0.0000 0.1031 0.6323 -0.0420 0.0000 0.0000 0.0000 0.0000 0.1471 -0.7507 0.0000 0.0000 0.0000 0.0000 0.0515 19. (0.00006) RY*( 2) C 2 s( 49.25%)p 0.80( 39.51%)d 0.23( 11.23%) 20. (0.00001) RY*( 3) C 2 s( 7.82%)p 0.49( 3.79%)d11.31( 88.39%) 21. (0.00000) RY*( 4) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) C 2 s( 99.97%)p 0.00( 0.01%)d 0.00( 0.02%) 23. (0.00000) RY*( 6) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) C 2 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 25. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 26. (0.00000) RY*( 9) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 28. (0.00000) BD*( 1) N 1 - C 2 ( 37.61%) 0.6133* N 1 s( 50.39%)p 0.97( 49.10%)d 0.01( 0.51%) ( 62.39%) -0.7899* C 2 s( 35.31%)p 1.83( 64.61%)d 0.00( 0.08%) 29. (0.00000) BD*( 2) N 1 - C 2 ( 37.11%) 0.6092* N 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) ( 62.89%) -0.7930* C 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 30. (0.00000) BD*( 3) N 1 - C 2 ( 37.11%) 0.6092* N 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) ( 62.89%) -0.7930* C 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 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 ======================================================================================== 2. BD ( 2) N 1 - C 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) N 1 - C 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 7. LP ( 1) C 2 -- -- 180.0 0.0 -- -- -- -- 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 1. BD ( 1) N 1 - C 2 / 18. RY*( 1) C 2 1.09 1.62 0.038 4. CR ( 1) N 1 / 18. RY*( 1) C 2 5.44 14.68 0.253 5. CR ( 1) C 2 / 8. RY*( 1) N 1 2.39 11.17 0.146 6. LP ( 1) N 1 / 12. RY*( 5) N 1 0.60 3.77 0.043 6. LP ( 1) N 1 / 18. RY*( 1) C 2 11.97 1.13 0.104 7. LP ( 1) C 2 / 8. RY*( 1) N 1 4.89 1.58 0.078 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CN) 1. BD ( 1) N 1 - C 2 2.00000 -0.70382 18(g) 2. BD ( 2) N 1 - C 2 2.00000 -0.01696 3. BD ( 3) N 1 - C 2 2.00000 -0.01696 4. CR ( 1) N 1 1.99970 -13.76822 18(v) 5. CR ( 1) C 2 1.99967 -9.70216 8(v) 6. LP ( 1) N 1 1.98713 -0.21568 18(v),12(g) 7. LP ( 1) C 2 1.99615 -0.11375 8(v) 8. RY*( 1) N 1 0.00406 1.46338 9. RY*( 2) N 1 0.00006 1.38846 10. RY*( 3) N 1 0.00000 1.04383 11. RY*( 4) N 1 0.00000 1.04383 12. RY*( 5) N 1 0.00000 3.55673 13. RY*( 6) N 1 0.00000 2.04901 14. RY*( 7) N 1 0.00000 2.13210 15. RY*( 8) N 1 0.00000 2.13210 16. RY*( 9) N 1 0.00000 2.04901 17. RY*( 10) N 1 0.00000 2.62840 18. RY*( 1) C 2 0.01316 0.91597 19. RY*( 2) C 2 0.00006 1.22579 20. RY*( 3) C 2 0.00001 2.63965 21. RY*( 4) C 2 0.00000 0.85339 22. RY*( 5) C 2 0.00000 4.16436 23. RY*( 6) C 2 0.00000 2.09416 24. RY*( 7) C 2 0.00000 2.61702 25. RY*( 8) C 2 0.00000 2.61702 26. RY*( 9) C 2 0.00000 2.09416 27. RY*( 10) C 2 0.00000 0.85339 28. BD*( 1) N 1 - C 2 0.00000 1.18793 29. BD*( 2) N 1 - C 2 0.00000 0.39934 30. BD*( 3) N 1 - C 2 0.00000 0.39934 ------------------------------- Total Lewis 13.98265 ( 99.8761%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01735 ( 0.1239%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 -1.00000 1|1| IMPERIAL COLLEGE-CHWS-123|FOpt|RB3LYP|6-31G(d,p)|C1N1(1-)|MN915|1 8-Feb-2016|0||# opt freq b3lyp/6-31g(d,p) pop=nbo geom=connectivity in tegral=grid=ultrafine||CN- optimisation||-1,1|N,0.,0.,0.5479422817|C,0 .,0.,-0.6361422817||Version=EM64W-G09RevD.01|State=1-SG|HF=-92.8245315 |RMSD=6.099e-009|RMSF=7.048e-006|Dipole=0.,0.,0.2059967|Quadrupole=1.2 001447,1.2001447,-2.4002895,0.,0.,0.|PG=C*V [C*(C1N1)]||@ THERE IS MUCH PLEASURE TO BE GAINED FROM USELESS KNOWLEDGE -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 18 14:41:58 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1,40=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: "H:\Computational lab\molecular modelling 2\1styearlab\PHunt_cn-_optf_pop-mn915.chk" ---------------- CN- optimisation ---------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.,0.5479422817 C,0,0.,0.,-0.6361422817 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1841 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 0.547942 2 6 0 0.000000 0.000000 -0.636142 --------------------------------------------------------------------- Stoichiometry CN(1-) Framework group C*V[C*(CN)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.546501 2 6 0 0.000000 0.000000 -0.637584 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 55.7791407 55.7791407 Standard basis: 6-31G(d,p) (6D, 7F) There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 18.7701482215 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+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. NBasis= 30 RedAO= T EigKep= 1.35D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "H:\Computational lab\molecular modelling 2\1styearlab\PHunt_cn-_optf_pop-mn915.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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=994323. 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. SCF Done: E(RB3LYP) = -92.8245315334 A.U. after 1 cycles NFock= 1 Conv=0.68D-09 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 30 NOA= 7 NOB= 7 NVA= 23 NVB= 23 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=970387. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 1.79D-15 1.11D-08 XBig12= 2.30D+01 3.15D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 1.79D-15 1.11D-08 XBig12= 1.36D+01 1.99D+00. 6 vectors produced by pass 2 Test12= 1.79D-15 1.11D-08 XBig12= 8.87D-02 1.14D-01. 6 vectors produced by pass 3 Test12= 1.79D-15 1.11D-08 XBig12= 1.12D-03 2.08D-02. 6 vectors produced by pass 4 Test12= 1.79D-15 1.11D-08 XBig12= 1.25D-06 3.98D-04. 6 vectors produced by pass 5 Test12= 1.79D-15 1.11D-08 XBig12= 1.12D-09 1.55D-05. 2 vectors produced by pass 6 Test12= 1.79D-15 1.11D-08 XBig12= 1.13D-12 4.45D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 38 with 6 vectors. Isotropic polarizability for W= 0.000000 13.00 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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -14.00393 -9.86720 -0.56195 -0.10626 -0.01696 Alpha occ. eigenvalues -- -0.01696 0.01857 Alpha virt. eigenvalues -- 0.35435 0.35435 0.59206 0.84601 0.84601 Alpha virt. eigenvalues -- 0.88515 0.94032 1.06380 1.06380 1.13255 Alpha virt. eigenvalues -- 1.53882 1.86306 1.86306 1.88435 1.88435 Alpha virt. eigenvalues -- 2.28011 2.28011 2.66831 2.89718 2.89718 Alpha virt. eigenvalues -- 3.18395 3.94758 4.29907 Condensed to atoms (all electrons): 1 2 1 N 6.816342 0.767703 2 C 0.767703 5.648253 Mulliken charges: 1 1 N -0.584045 2 C -0.415955 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.584045 2 C -0.415955 APT charges: 1 1 N -0.552666 2 C -0.447334 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.552666 2 C -0.447334 Electronic spatial extent (au): = 48.4588 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.5236 Tot= 0.5236 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.8596 YY= -12.8596 ZZ= -17.7023 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6142 YY= 1.6142 ZZ= -3.2285 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.0370 XYY= 0.0000 XXY= 0.0000 XXZ= 0.9654 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.9654 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.7036 YYYY= -12.7036 ZZZZ= -51.1794 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.2345 XXZZ= -9.7395 YYZZ= -9.7395 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.877014822145D+01 E-N=-2.589636971206D+02 KE= 9.215881202542D+01 Symmetry A1 KE= 8.682214193014D+01 Symmetry A2 KE=-8.572791967549D-51 Symmetry B1 KE= 2.668335047639D+00 Symmetry B2 KE= 2.668335047639D+00 Exact polarizability: 9.554 0.000 9.554 0.000 0.000 19.905 Approx polarizability: 13.005 0.000 13.005 0.000 0.000 38.375 ******************************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: CN- optimisation Storage needed: 2904 in NPA, 3709 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99970 -13.76719 2 N 1 S Val( 2S) 1.61205 -0.31599 3 N 1 S Ryd( 3S) 0.01121 1.54602 4 N 1 S Ryd( 4S) 0.00000 3.65855 5 N 1 px Val( 2p) 1.25397 0.13740 6 N 1 px Ryd( 3p) 0.00001 1.04352 7 N 1 py Val( 2p) 1.25397 0.13740 8 N 1 py Ryd( 3p) 0.00001 1.04352 9 N 1 pz Val( 2p) 1.60336 0.08565 10 N 1 pz Ryd( 3p) 0.00406 1.08843 11 N 1 dxy Ryd( 3d) 0.00000 2.04901 12 N 1 dxz Ryd( 3d) 0.00384 2.13255 13 N 1 dyz Ryd( 3d) 0.00384 2.13255 14 N 1 dx2y2 Ryd( 3d) 0.00000 2.04901 15 N 1 dz2 Ryd( 3d) 0.00838 2.76368 16 C 2 S Cor( 1S) 1.99967 -9.70179 17 C 2 S Val( 2S) 1.56826 -0.05628 18 C 2 S Ryd( 3S) 0.02884 1.02283 19 C 2 S Ryd( 4S) 0.00003 4.22238 20 C 2 px Val( 2p) 0.74076 0.24318 21 C 2 px Ryd( 3p) 0.00013 0.85084 22 C 2 py Val( 2p) 0.74076 0.24318 23 C 2 py Ryd( 3p) 0.00013 0.85084 24 C 2 pz Val( 2p) 1.14629 0.34161 25 C 2 pz Ryd( 3p) 0.01717 0.86234 26 C 2 dxy Ryd( 3d) 0.00000 2.09416 27 C 2 dxz Ryd( 3d) 0.00129 2.62125 28 C 2 dyz Ryd( 3d) 0.00129 2.62125 29 C 2 dx2y2 Ryd( 3d) 0.00000 2.09416 30 C 2 dz2 Ryd( 3d) 0.00098 2.91680 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.75441 1.99970 5.72334 0.03136 7.75441 C 2 -0.24559 1.99967 4.19606 0.04987 6.24559 ======================================================================= * Total * -1.00000 3.99937 9.91940 0.08123 14.00000 Natural Population -------------------------------------------------------- Core 3.99937 ( 99.9842% of 4) Valence 9.91940 ( 99.1940% of 10) Natural Minimal Basis 13.91877 ( 99.4198% of 14) Natural Rydberg Basis 0.08123 ( 0.5802% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.61)2p( 4.11)3S( 0.01)3d( 0.02) C 2 [core]2S( 1.57)2p( 2.63)3S( 0.03)3p( 0.02) 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 13.98265 0.01735 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99937 ( 99.984% of 4) Valence Lewis 9.98328 ( 99.833% of 10) ================== ============================ Total Lewis 13.98265 ( 99.876% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.01735 ( 0.124% of 14) ================== ============================ Total non-Lewis 0.01735 ( 0.124% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - C 2 ( 62.39%) 0.7899* N 1 s( 50.39%)p 0.97( 49.10%)d 0.01( 0.51%) 0.0000 0.7067 -0.0671 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.6997 -0.0387 0.0000 0.0000 0.0000 0.0000 0.0714 ( 37.61%) 0.6133* C 2 s( 35.31%)p 1.83( 64.61%)d 0.00( 0.08%) 0.0000 0.5715 -0.1628 -0.0024 0.0000 0.0000 0.0000 0.0000 0.7976 0.0997 0.0000 0.0000 0.0000 0.0000 0.0288 2. (2.00000) BD ( 2) N 1 - C 2 ( 62.89%) 0.7930* N 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0553 0.0000 0.0000 0.0000 ( 37.11%) 0.6092* C 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0417 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) N 1 - C 2 ( 62.89%) 0.7930* N 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0027 0.0000 0.0000 0.0000 0.0000 -0.0553 0.0000 0.0000 ( 37.11%) 0.6092* C 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0133 0.0000 0.0000 0.0000 0.0000 0.0417 0.0000 0.0000 4. (1.99970) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99967) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.98713) LP ( 1) N 1 s( 49.94%)p 1.00( 49.98%)d 0.00( 0.08%) -0.0004 0.7054 0.0421 0.0003 0.0000 0.0000 0.0000 0.0000 0.7067 -0.0191 0.0000 0.0000 0.0000 0.0000 -0.0276 7. (1.99615) LP ( 1) C 2 s( 66.43%)p 0.51( 33.55%)d 0.00( 0.02%) -0.0002 0.8139 0.0425 0.0007 0.0000 0.0000 0.0000 0.0000 -0.5783 0.0335 0.0000 0.0000 0.0000 0.0000 -0.0123 8. (0.00406) RY*( 1) N 1 s( 50.86%)p 0.72( 36.57%)d 0.25( 12.57%) 0.0000 0.0485 0.7112 -0.0213 0.0000 0.0000 0.0000 0.0000 -0.0884 0.5982 0.0000 0.0000 0.0000 0.0000 -0.3545 9. (0.00006) RY*( 2) N 1 s( 49.48%)p 0.86( 42.62%)d 0.16( 7.89%) 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) N 1 s( 98.85%)p 0.01( 0.98%)d 0.00( 0.17%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.31%)d99.99( 99.69%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.31%)d99.99( 99.69%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) N 1 s( 0.48%)p43.44( 20.74%)d99.99( 78.78%) 18. (0.01316) RY*( 1) C 2 s( 41.21%)p 1.42( 58.52%)d 0.01( 0.26%) 0.0000 0.1031 0.6323 -0.0420 0.0000 0.0000 0.0000 0.0000 0.1471 -0.7507 0.0000 0.0000 0.0000 0.0000 0.0515 19. (0.00006) RY*( 2) C 2 s( 49.25%)p 0.80( 39.51%)d 0.23( 11.23%) 20. (0.00001) RY*( 3) C 2 s( 7.82%)p 0.49( 3.79%)d11.31( 88.39%) 21. (0.00000) RY*( 4) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) C 2 s( 99.97%)p 0.00( 0.01%)d 0.00( 0.02%) 23. (0.00000) RY*( 6) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) C 2 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 25. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 26. (0.00000) RY*( 9) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 28. (0.00000) BD*( 1) N 1 - C 2 ( 37.61%) 0.6133* N 1 s( 50.39%)p 0.97( 49.10%)d 0.01( 0.51%) ( 62.39%) -0.7899* C 2 s( 35.31%)p 1.83( 64.61%)d 0.00( 0.08%) 29. (0.00000) BD*( 2) N 1 - C 2 ( 37.11%) 0.6092* N 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) ( 62.89%) -0.7930* C 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 30. (0.00000) BD*( 3) N 1 - C 2 ( 37.11%) 0.6092* N 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) ( 62.89%) -0.7930* C 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 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 ======================================================================================== 2. BD ( 2) N 1 - C 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) N 1 - C 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 7. LP ( 1) C 2 -- -- 180.0 0.0 -- -- -- -- 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 1. BD ( 1) N 1 - C 2 / 18. RY*( 1) C 2 1.09 1.62 0.038 4. CR ( 1) N 1 / 18. RY*( 1) C 2 5.44 14.68 0.253 5. CR ( 1) C 2 / 8. RY*( 1) N 1 2.39 11.17 0.146 6. LP ( 1) N 1 / 12. RY*( 5) N 1 0.60 3.77 0.043 6. LP ( 1) N 1 / 18. RY*( 1) C 2 11.97 1.13 0.104 7. LP ( 1) C 2 / 8. RY*( 1) N 1 4.89 1.58 0.078 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CN) 1. BD ( 1) N 1 - C 2 2.00000 -0.70382 18(g) 2. BD ( 2) N 1 - C 2 2.00000 -0.01696 3. BD ( 3) N 1 - C 2 2.00000 -0.01696 4. CR ( 1) N 1 1.99970 -13.76822 18(v) 5. CR ( 1) C 2 1.99967 -9.70216 8(v) 6. LP ( 1) N 1 1.98713 -0.21568 18(v),12(g) 7. LP ( 1) C 2 1.99615 -0.11375 8(v) 8. RY*( 1) N 1 0.00406 1.46338 9. RY*( 2) N 1 0.00006 1.38846 10. RY*( 3) N 1 0.00000 1.04383 11. RY*( 4) N 1 0.00000 1.04383 12. RY*( 5) N 1 0.00000 3.55673 13. RY*( 6) N 1 0.00000 2.04901 14. RY*( 7) N 1 0.00000 2.13210 15. RY*( 8) N 1 0.00000 2.13210 16. RY*( 9) N 1 0.00000 2.04901 17. RY*( 10) N 1 0.00000 2.62840 18. RY*( 1) C 2 0.01316 0.91597 19. RY*( 2) C 2 0.00006 1.22579 20. RY*( 3) C 2 0.00001 2.63965 21. RY*( 4) C 2 0.00000 0.85339 22. RY*( 5) C 2 0.00000 4.16436 23. RY*( 6) C 2 0.00000 2.09416 24. RY*( 7) C 2 0.00000 2.61702 25. RY*( 8) C 2 0.00000 2.61702 26. RY*( 9) C 2 0.00000 2.09416 27. RY*( 10) C 2 0.00000 0.85339 28. BD*( 1) N 1 - C 2 0.00000 1.18793 29. BD*( 2) N 1 - C 2 0.00000 0.39934 30. BD*( 3) N 1 - C 2 0.00000 0.39934 ------------------------------- Total Lewis 13.98265 ( 99.8761%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01735 ( 0.1239%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 -1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0013 -0.0012 -0.0012 3.5450 3.5450 2139.1899 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0455882 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 SG Frequencies -- 2139.1899 Red. masses -- 12.8481 Frc consts -- 34.6409 IR Inten -- 7.7521 Atom AN X Y Z 1 7 0.00 0.00 0.65 2 6 0.00 0.00 -0.76 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Molecular mass: 26.00307 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 32.35513 32.35513 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 2.67697 Rotational constant (GHZ): 55.779141 Zero-point vibrational energy 12795.2 (Joules/Mol) 3.05813 (Kcal/Mol) Vibrational temperatures: 3077.81 (Kelvin) Zero-point correction= 0.004873 (Hartree/Particle) Thermal correction to Energy= 0.007234 Thermal correction to Enthalpy= 0.008178 Thermal correction to Gibbs Free Energy= -0.014180 Sum of electronic and zero-point Energies= -92.819658 Sum of electronic and thermal Energies= -92.817297 Sum of electronic and thermal Enthalpies= -92.816353 Sum of electronic and thermal Free Energies= -92.838711 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 4.540 4.975 47.057 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.703 Rotational 0.592 1.987 11.353 Vibrational 3.058 0.007 0.001 Q Log10(Q) Ln(Q) Total Bot 0.332796D+07 6.522178 15.017871 Total V=0 0.580493D+09 8.763797 20.179389 Vib (Bot) 0.573318D-02 -2.241605 -5.161485 Vib (V=0) 0.100003D+01 0.000014 0.000033 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.521185D+07 6.716992 15.466446 Rotational 0.111376D+03 2.046791 4.712910 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000012200 2 6 0.000000000 0.000000000 0.000012200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012200 RMS 0.000007044 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012200 RMS 0.000012200 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 R1 1.11910 ITU= 0 Eigenvalues --- 1.11910 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000771 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.23760 -0.00001 0.00000 -0.00001 -0.00001 2.23758 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000005 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-6.650393D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1841 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-123|Freq|RB3LYP|6-31G(d,p)|C1N1(1-)|MN915|1 8-Feb-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -31G(d,p) Freq||CN- optimisation||-1,1|N,0.,0.,0.5479422817|C,0.,0.,-0 .6361422817||Version=EM64W-G09RevD.01|State=1-SG|HF=-92.8245315|RMSD=6 .790e-010|RMSF=7.044e-006|ZeroPoint=0.0048734|Thermal=0.0072342|Dipole =0.,0.,0.2059966|DipoleDeriv=-0.4463985,0.,0.,0.,-0.4463985,0.,0.,0.,- 0.7652014,-0.5536015,0.,0.,0.,-0.5536015,0.,0.,0.,-0.2347986|Polar=9.5 539325,0.,9.5539325,0.,0.,19.9046994|PG=C*V [C*(C1N1)]|NImag=0||0.0000 0307,0.,0.00000307,0.,0.,1.11910301,-0.00000307,0.,0.,0.00000307,0.,-0 .00000307,0.,0.,0.00000307,0.,0.,-1.11910301,0.,0.,1.11910301||0.,0.,0 .00001220,0.,0.,-0.00001220|||@ THERE IS MUCH PLEASURE TO BE GAINED FROM USELESS KNOWLEDGE -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 18 14:42:06 2016.