Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3236. 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 23-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sk7317\1st year lab 22nd feb\CN_optimisation_sk7317.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 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=3,28=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=3,19=2,28=1,40=1/1,7; 99/9=1/99; --------------- CN Optimisation --------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C -4.85181 0.20288 0. N -3.66213 0.23055 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.19 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 6 0 -4.851805 0.202885 0.000000 2 7 0 -3.662127 0.230552 0.000000 --------------------------------------------------------------------- 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 6 0 0.000000 0.000000 -0.640769 2 7 0 0.000000 0.000000 0.549231 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 55.2259673 55.2259673 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 18.6768425754 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= 1.38D-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) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (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=994383. 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) = -92.8244623684 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0075 ********************************************************************** 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 -- -14.00531 -9.86915 -0.56004 -0.10744 -0.01602 Alpha occ. eigenvalues -- -0.01602 0.01825 Alpha virt. eigenvalues -- 0.35213 0.35213 0.59182 0.84625 0.84625 Alpha virt. eigenvalues -- 0.88538 0.93992 1.06288 1.06288 1.12465 Alpha virt. eigenvalues -- 1.53398 1.86463 1.86463 1.87998 1.87998 Alpha virt. eigenvalues -- 2.27653 2.27653 2.65971 2.89053 2.89053 Alpha virt. eigenvalues -- 3.17427 3.94293 4.29768 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.00531 -9.86915 -0.56004 -0.10744 -0.01602 1 1 C 1S 0.00011 0.99262 -0.13896 0.15363 0.00000 2 2S 0.00029 0.04810 0.25854 -0.29183 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.34528 5 2PZ -0.00035 0.00221 0.21358 0.03757 0.00000 6 3S -0.00149 -0.00490 0.12227 -0.36702 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.22943 9 3PZ -0.00081 -0.00052 -0.00257 0.09533 0.00000 10 4XX 0.00008 -0.01021 -0.01870 0.00824 0.00000 11 4YY 0.00008 -0.01021 -0.01870 0.00824 0.00000 12 4ZZ -0.00077 -0.00874 0.01818 0.02785 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.03017 16 2 N 1S 0.99278 -0.00060 -0.18683 -0.12735 0.00000 17 2S 0.03447 -0.00034 0.37649 0.25791 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.46178 20 2PZ -0.00132 0.00052 -0.18284 0.35600 0.00000 21 3S 0.00460 0.00060 0.35233 0.46798 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.32401 24 3PZ -0.00053 0.00096 -0.03924 0.23436 0.00000 25 4XX -0.00822 -0.00018 -0.01397 -0.00330 0.00000 26 4YY -0.00822 -0.00018 -0.01397 -0.00330 0.00000 27 4ZZ -0.00743 -0.00071 0.00633 -0.04118 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02678 6 7 8 9 10 O O V V V Eigenvalues -- -0.01602 0.01825 0.35213 0.35213 0.59182 1 1 C 1S 0.00000 -0.09288 0.00000 0.00000 0.06198 2 2S 0.00000 0.11849 0.00000 0.00000 0.06911 3 2PX 0.34528 0.00000 0.00000 0.41831 0.00000 4 2PY 0.00000 0.00000 0.41831 0.00000 0.00000 5 2PZ 0.00000 -0.43935 0.00000 0.00000 -0.00134 6 3S 0.00000 0.58801 0.00000 0.00000 -3.20109 7 3PX 0.22943 0.00000 0.00000 0.73134 0.00000 8 3PY 0.00000 0.00000 0.73134 0.00000 0.00000 9 3PZ 0.00000 -0.21687 0.00000 0.00000 -2.57167 10 4XX 0.00000 -0.00072 0.00000 0.00000 0.01143 11 4YY 0.00000 -0.00072 0.00000 0.00000 0.01143 12 4ZZ 0.00000 -0.03115 0.00000 0.00000 -0.01345 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.03017 0.00000 0.00000 -0.01386 0.00000 15 4YZ 0.00000 0.00000 -0.01386 0.00000 0.00000 16 2 N 1S 0.00000 -0.01116 0.00000 0.00000 -0.11473 17 2S 0.00000 -0.00434 0.00000 0.00000 0.17522 18 2PX 0.46178 0.00000 0.00000 -0.41061 0.00000 19 2PY 0.00000 0.00000 -0.41061 0.00000 0.00000 20 2PZ 0.00000 0.36987 0.00000 0.00000 -0.07693 21 3S 0.00000 0.14891 0.00000 0.00000 3.30529 22 3PX 0.32401 0.00000 0.00000 -0.61175 0.00000 23 3PY 0.00000 0.00000 -0.61175 0.00000 0.00000 24 3PZ 0.00000 0.24627 0.00000 0.00000 -1.60461 25 4XX 0.00000 -0.00169 0.00000 0.00000 -0.03386 26 4YY 0.00000 -0.00169 0.00000 0.00000 -0.03386 27 4ZZ 0.00000 -0.02088 0.00000 0.00000 0.05343 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.02678 0.00000 0.00000 -0.00810 0.00000 30 4YZ 0.00000 0.00000 -0.00810 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.84625 0.84625 0.88538 0.93992 1.06288 1 1 C 1S 0.00000 0.00000 0.04418 -0.01393 0.00000 2 2S 0.00000 0.00000 -0.68342 1.23632 0.00000 3 2PX 0.00000 -1.01790 0.00000 0.00000 0.00000 4 2PY -1.01790 0.00000 0.00000 0.00000 0.32757 5 2PZ 0.00000 0.00000 0.74503 0.15255 0.00000 6 3S 0.00000 0.00000 1.68444 -0.47724 0.00000 7 3PX 0.00000 1.04403 0.00000 0.00000 0.00000 8 3PY 1.04403 0.00000 0.00000 0.00000 -0.75345 9 3PZ 0.00000 0.00000 -0.27266 0.06792 0.00000 10 4XX 0.00000 0.00000 -0.07948 0.07070 0.00000 11 4YY 0.00000 0.00000 -0.07948 0.07070 0.00000 12 4ZZ 0.00000 0.00000 -0.04048 0.15899 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.03800 0.00000 0.00000 0.00000 15 4YZ -0.03800 0.00000 0.00000 0.00000 -0.06906 16 2 N 1S 0.00000 0.00000 0.04037 0.04402 0.00000 17 2S 0.00000 0.00000 -0.29064 -0.01888 0.00000 18 2PX 0.00000 -0.21772 0.00000 0.00000 0.00000 19 2PY -0.21772 0.00000 0.00000 0.00000 -0.96914 20 2PZ 0.00000 0.00000 -0.34907 -0.34920 0.00000 21 3S 0.00000 0.00000 -0.34005 -0.41956 0.00000 22 3PX 0.00000 0.09059 0.00000 0.00000 0.00000 23 3PY 0.09059 0.00000 0.00000 0.00000 1.30515 24 3PZ 0.00000 0.00000 1.03260 1.22189 0.00000 25 4XX 0.00000 0.00000 -0.06470 -0.03476 0.00000 26 4YY 0.00000 0.00000 -0.06470 -0.03476 0.00000 27 4ZZ 0.00000 0.00000 -0.06296 0.02842 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.08171 0.00000 0.00000 0.00000 30 4YZ 0.08171 0.00000 0.00000 0.00000 0.00563 16 17 18 19 20 V V V V V Eigenvalues -- 1.06288 1.12465 1.53398 1.86463 1.86463 1 1 C 1S 0.00000 0.06638 -0.03824 0.00000 0.00000 2 2S 0.00000 -0.33576 0.47198 0.00000 0.00000 3 2PX 0.32757 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.77162 0.14058 0.00000 0.00000 6 3S 0.00000 -0.72146 -4.53041 0.00000 0.00000 7 3PX -0.75345 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.10284 -2.45897 0.00000 0.00000 10 4XX 0.00000 -0.08180 0.12169 0.00000 0.58490 11 4YY 0.00000 -0.08180 0.12169 0.00000 -0.58490 12 4ZZ 0.00000 0.20716 -0.19099 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.67538 0.00000 14 4XZ -0.06906 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 -0.07041 -0.05725 0.00000 0.00000 17 2S 0.00000 -0.36804 -1.70230 0.00000 0.00000 18 2PX -0.96914 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.73571 0.35038 0.00000 0.00000 21 3S 0.00000 1.57641 6.07771 0.00000 0.00000 22 3PX 1.30515 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 -0.22049 -2.37144 0.00000 0.00000 25 4XX 0.00000 -0.04585 -0.24968 0.00000 0.56596 26 4YY 0.00000 -0.04585 -0.24968 0.00000 -0.56596 27 4ZZ 0.00000 -0.35543 -0.20965 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.65352 0.00000 29 4XZ 0.00563 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 1.87998 1.87998 2.27653 2.27653 2.65971 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.10465 2 2S 0.00000 0.00000 0.00000 0.00000 -0.14513 3 2PX -0.25051 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.25051 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.15935 6 3S 0.00000 0.00000 0.00000 0.00000 -0.27971 7 3PX 0.09125 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.09125 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.06413 10 4XX 0.00000 0.00000 0.00000 -0.64904 -0.60676 11 4YY 0.00000 0.00000 0.00000 0.64904 -0.60676 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.74954 13 4XY 0.00000 0.00000 -0.74945 0.00000 0.00000 14 4XZ 0.61119 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.61119 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 -0.05938 17 2S 0.00000 0.00000 0.00000 0.00000 -0.64614 18 2PX -0.20484 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.20484 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.50856 21 3S 0.00000 0.00000 0.00000 0.00000 1.10881 22 3PX 0.01022 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.01022 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.82470 25 4XX 0.00000 0.00000 0.00000 0.66562 -0.45007 26 4YY 0.00000 0.00000 0.00000 -0.66562 -0.45007 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.44656 28 4XY 0.00000 0.00000 0.76859 0.00000 0.00000 29 4XZ -0.59852 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.59852 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 2.89053 2.89053 3.17427 3.94293 4.29768 1 1 C 1S 0.00000 0.00000 -0.02481 -0.04344 -0.44177 2 2S 0.00000 0.00000 -1.03752 0.70581 3.06249 3 2PX 0.00000 0.26304 0.00000 0.00000 0.00000 4 2PY 0.26304 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.29148 0.26404 -0.34366 6 3S 0.00000 0.00000 -2.02023 -1.97082 1.12634 7 3PX 0.00000 0.30228 0.00000 0.00000 0.00000 8 3PY 0.30228 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.05847 -1.07550 0.23072 10 4XX 0.00000 0.00000 0.46405 -0.20255 -1.66483 11 4YY 0.00000 0.00000 0.46405 -0.20255 -1.66483 12 4ZZ 0.00000 0.00000 -1.07980 -0.15779 -2.09072 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 1.01636 0.00000 0.00000 0.00000 15 4YZ 1.01636 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 -0.04681 -0.46612 0.09294 17 2S 0.00000 0.00000 -0.01632 1.08845 0.10835 18 2PX 0.00000 -0.13748 0.00000 0.00000 0.00000 19 2PY -0.13748 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.82862 0.22010 -0.41611 21 3S 0.00000 0.00000 2.80901 3.89644 -0.88165 22 3PX 0.00000 -0.40899 0.00000 0.00000 0.00000 23 3PY -0.40899 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.53492 -1.00739 0.11616 25 4XX 0.00000 0.00000 -0.59538 -1.47962 0.24183 26 4YY 0.00000 0.00000 -0.59538 -1.47962 0.24183 27 4ZZ 0.00000 0.00000 1.43211 -1.52176 0.47321 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 1.02368 0.00000 0.00000 0.00000 30 4YZ 1.02368 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.07364 2 2S -0.08804 0.33673 3 2PX 0.00000 0.00000 0.23844 4 2PY 0.00000 0.00000 0.00000 0.23844 5 2PZ 0.03819 -0.01540 0.00000 0.00000 0.48013 6 3S -0.26570 0.41631 0.00000 0.00000 -0.49206 7 3PX 0.00000 0.00000 0.15843 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.15843 0.00000 9 3PZ 0.06927 -0.10841 0.00000 0.00000 0.19663 10 4XX -0.01242 -0.01563 0.00000 0.00000 -0.00679 11 4YY -0.01242 -0.01563 0.00000 0.00000 -0.00679 12 4ZZ -0.00807 -0.01508 0.00000 0.00000 0.03719 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.02084 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.02084 0.00000 16 2 N 1S 0.01389 -0.02440 0.00000 0.00000 -0.08026 17 2S -0.02526 0.04310 0.00000 0.00000 0.18399 18 2PX 0.00000 0.00000 0.31889 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.31889 0.00000 20 2PZ 0.09253 -0.21463 0.00000 0.00000 -0.37635 21 3S 0.01940 -0.05561 0.00000 0.00000 0.05481 22 3PX 0.00000 0.00000 0.22375 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.22375 0.00000 24 3PZ 0.03907 -0.09863 0.00000 0.00000 -0.21554 25 4XX 0.00282 -0.00572 0.00000 0.00000 -0.00472 26 4YY 0.00282 -0.00572 0.00000 0.00000 -0.00472 27 4ZZ -0.01194 0.02229 0.00000 0.00000 0.01795 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.01850 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.01850 0.00000 6 7 8 9 10 6 3S 0.99087 7 3PX 0.00000 0.10527 8 3PY 0.00000 0.00000 0.10527 9 3PZ -0.32564 0.00000 0.00000 0.11226 10 4XX -0.01136 0.00000 0.00000 0.00199 0.00105 11 4YY -0.01136 0.00000 0.00000 0.00199 0.00105 12 4ZZ -0.05254 0.00000 0.00000 0.01874 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.01385 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.01385 0.00000 0.00000 16 2 N 1S 0.03171 0.00000 0.00000 -0.02008 0.00507 17 2S -0.10245 0.00000 0.00000 0.04906 -0.00982 18 2PX 0.00000 0.21189 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.21189 0.00000 0.00000 20 2PZ 0.12894 0.00000 0.00000 -0.09161 0.01217 21 3S -0.08225 0.00000 0.00000 0.02281 -0.00569 22 3PX 0.00000 0.14867 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.14867 0.00000 0.00000 24 3PZ 0.10798 0.00000 0.00000 -0.06193 0.00496 25 4XX -0.00296 0.00000 0.00000 0.00019 0.00047 26 4YY -0.00296 0.00000 0.00000 0.00019 0.00047 27 4ZZ 0.00726 0.00000 0.00000 0.00118 -0.00087 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.01229 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.01229 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00105 12 4ZZ 0.00000 0.00431 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00182 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00182 16 2 N 1S 0.00507 -0.01471 0.00000 0.00000 0.00000 17 2S -0.00982 0.02828 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.02787 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.02787 20 2PZ 0.01217 -0.00986 0.00000 0.00000 0.00000 21 3S -0.00569 0.02959 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.01955 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.01955 24 3PZ 0.00496 -0.00373 0.00000 0.00000 0.00000 25 4XX 0.00047 -0.00057 0.00000 0.00000 0.00000 26 4YY 0.00047 -0.00057 0.00000 0.00000 0.00000 27 4ZZ -0.00087 -0.00074 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00162 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00162 16 17 18 19 20 16 2 N 1S 2.07372 17 2S -0.13784 0.41895 18 2PX 0.00000 0.00000 0.42649 19 2PY 0.00000 0.00000 0.00000 0.42649 20 2PZ -0.03323 0.04266 0.00000 0.00000 0.59395 21 3S -0.24505 0.50572 0.00000 0.00000 0.31451 22 3PX 0.00000 0.00000 0.29924 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.29924 0.00000 24 3PZ -0.05157 0.08917 0.00000 0.00000 0.36339 25 4XX -0.01023 -0.01277 0.00000 0.00000 0.00153 26 4YY -0.01023 -0.01277 0.00000 0.00000 0.00153 27 4ZZ -0.00617 -0.01681 0.00000 0.00000 -0.04706 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.02474 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.02474 0.00000 21 22 23 24 25 21 3S 0.73067 22 3PX 0.00000 0.20996 23 3PY 0.00000 0.00000 0.20996 24 3PZ 0.26504 0.00000 0.00000 0.23422 25 4XX -0.01351 0.00000 0.00000 -0.00127 0.00055 26 4YY -0.01351 0.00000 0.00000 -0.00127 0.00055 27 4ZZ -0.04037 0.00000 0.00000 -0.03008 0.00029 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.01736 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.01736 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00055 27 4ZZ 0.00029 0.00446 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00143 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00143 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.07364 2 2S -0.01929 0.33673 3 2PX 0.00000 0.00000 0.23844 4 2PY 0.00000 0.00000 0.00000 0.23844 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.48013 6 3S -0.04896 0.33816 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.09027 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09027 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11203 10 4XX -0.00098 -0.01110 0.00000 0.00000 0.00000 11 4YY -0.00098 -0.01110 0.00000 0.00000 0.00000 12 4ZZ -0.00064 -0.01071 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 -0.00071 0.00000 0.00000 -0.00473 17 2S -0.00049 0.00983 0.00000 0.00000 0.06086 18 2PX 0.00000 0.00000 0.04146 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.04146 0.00000 20 2PZ -0.00396 0.05955 0.00000 0.00000 0.12701 21 3S 0.00150 -0.02301 0.00000 0.00000 0.01696 22 3PX 0.00000 0.00000 0.06684 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.06684 0.00000 24 3PZ -0.00599 0.05936 0.00000 0.00000 0.03797 25 4XX 0.00001 -0.00083 0.00000 0.00000 -0.00095 26 4YY 0.00001 -0.00083 0.00000 0.00000 -0.00095 27 4ZZ -0.00129 0.00955 0.00000 0.00000 0.00828 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00497 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00497 0.00000 6 7 8 9 10 6 3S 0.99087 7 3PX 0.00000 0.10527 8 3PY 0.00000 0.00000 0.10527 9 3PZ 0.00000 0.00000 0.00000 0.11226 10 4XX -0.00716 0.00000 0.00000 0.00000 0.00105 11 4YY -0.00716 0.00000 0.00000 0.00000 0.00035 12 4ZZ -0.03310 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00202 0.00000 0.00000 -0.00230 0.00001 17 2S -0.03609 0.00000 0.00000 0.02585 -0.00089 18 2PX 0.00000 0.04499 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.04499 0.00000 0.00000 20 2PZ -0.02529 0.00000 0.00000 0.00822 -0.00152 21 3S -0.05065 0.00000 0.00000 0.01445 -0.00164 22 3PX 0.00000 0.09095 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.09095 0.00000 0.00000 24 3PZ -0.06102 0.00000 0.00000 -0.00188 -0.00233 25 4XX -0.00092 0.00000 0.00000 0.00009 0.00006 26 4YY -0.00092 0.00000 0.00000 0.00009 0.00002 27 4ZZ 0.00293 0.00000 0.00000 0.00049 -0.00019 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00213 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00213 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00105 12 4ZZ 0.00000 0.00431 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00182 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00182 16 2 N 1S 0.00001 -0.00124 0.00000 0.00000 0.00000 17 2S -0.00089 0.01147 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00641 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00641 20 2PZ -0.00152 0.00421 0.00000 0.00000 0.00000 21 3S -0.00164 0.01231 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00422 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00422 24 3PZ -0.00233 0.00161 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00013 0.00000 0.00000 0.00000 26 4YY 0.00006 -0.00013 0.00000 0.00000 0.00000 27 4ZZ -0.00019 -0.00037 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00065 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00065 16 17 18 19 20 16 2 N 1S 2.07372 17 2S -0.03063 0.41895 18 2PX 0.00000 0.00000 0.42649 19 2PY 0.00000 0.00000 0.00000 0.42649 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.59395 21 3S -0.04212 0.39219 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.15540 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.15540 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.18871 25 4XX -0.00052 -0.00812 0.00000 0.00000 0.00000 26 4YY -0.00052 -0.00812 0.00000 0.00000 0.00000 27 4ZZ -0.00031 -0.01069 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.73067 22 3PX 0.00000 0.20996 23 3PY 0.00000 0.00000 0.20996 24 3PZ 0.00000 0.00000 0.00000 0.23422 25 4XX -0.00905 0.00000 0.00000 0.00000 0.00055 26 4YY -0.00905 0.00000 0.00000 0.00000 0.00018 27 4ZZ -0.02706 0.00000 0.00000 0.00000 0.00010 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00055 27 4ZZ 0.00010 0.00446 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00143 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00143 Gross orbital populations: 1 1 1 C 1S 1.99259 2 2S 0.73560 3 2PX 0.44197 4 2PY 0.44197 5 2PZ 0.83660 6 3S 1.06272 7 3PX 0.33362 8 3PY 0.33362 9 3PZ 0.26929 10 4XX -0.02433 11 4YY -0.02433 12 4ZZ -0.01239 13 4XY 0.00000 14 4XZ 0.01310 15 4YZ 0.01310 16 2 N 1S 1.99268 17 2S 0.82322 18 2PX 0.67475 19 2PY 0.67475 20 2PZ 0.94937 21 3S 1.00387 22 3PX 0.52737 23 3PY 0.52737 24 3PZ 0.44833 25 4XX -0.01951 26 4YY -0.01951 27 4ZZ -0.01421 28 4XY 0.00000 29 4XZ 0.00919 30 4YZ 0.00919 Condensed to atoms (all electrons): 1 2 1 C 5.650885 0.762271 2 N 0.762271 6.824572 Mulliken charges: 1 1 C -0.413156 2 N -0.586844 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.413156 2 N -0.586844 Electronic spatial extent (au): = 48.6641 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.5172 Tot= 0.5172 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.8770 YY= -12.8770 ZZ= -17.7257 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6162 YY= 1.6162 ZZ= -3.2325 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.0571 XYY= 0.0000 XXY= 0.0000 XXZ= 0.9667 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.9667 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.7346 YYYY= -12.7346 ZZZZ= -51.5117 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.2449 XXZZ= -9.7933 YYZZ= -9.7933 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.867684257544D+01 E-N=-2.587525103117D+02 KE= 9.213332872925D+01 Symmetry A1 KE= 8.680506476067D+01 Symmetry A2 KE= 3.209882740074D-34 Symmetry B1 KE= 2.664131984292D+00 Symmetry B2 KE= 2.664131984292D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.005314 21.962818 2 O -9.869148 15.880495 3 O -0.560041 2.201455 4 O -0.107440 1.901054 5 O -0.016021 1.332066 6 O -0.016021 1.332066 7 O 0.018248 1.456710 8 V 0.352134 1.422884 9 V 0.352134 1.422884 10 V 0.591819 1.100020 11 V 0.846252 2.100558 12 V 0.846252 2.100558 13 V 0.885377 2.095195 14 V 0.939919 1.728218 15 V 1.062876 2.826837 16 V 1.062876 2.826837 17 V 1.124646 3.349821 18 V 1.533979 2.670964 19 V 1.864632 2.611031 20 V 1.864632 2.611031 21 V 1.879980 2.828123 22 V 1.879980 2.828123 23 V 2.276530 3.046614 24 V 2.276530 3.046614 25 V 2.659709 3.902044 26 V 2.890531 3.810751 27 V 2.890531 3.810751 28 V 3.174268 5.387034 29 V 3.942931 9.563623 30 V 4.297680 9.746247 Total kinetic energy from orbitals= 9.213332872925D+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: CN Optimisation Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99967 -9.70620 2 C 1 S Val( 2S) 1.57165 -0.05938 3 C 1 S Ryd( 3S) 0.02859 1.02120 4 C 1 S Ryd( 4S) 0.00003 4.22325 5 C 1 px Val( 2p) 0.74042 0.24149 6 C 1 px Ryd( 3p) 0.00014 0.85085 7 C 1 py Val( 2p) 0.74042 0.24149 8 C 1 py Ryd( 3p) 0.00014 0.85085 9 C 1 pz Val( 2p) 1.14331 0.33934 10 C 1 pz Ryd( 3p) 0.01698 0.86070 11 C 1 dxy Ryd( 3d) 0.00000 2.09193 12 C 1 dxz Ryd( 3d) 0.00129 2.61307 13 C 1 dyz Ryd( 3d) 0.00129 2.61307 14 C 1 dx2y2 Ryd( 3d) 0.00000 2.09193 15 C 1 dz2 Ryd( 3d) 0.00098 2.90786 16 N 2 S Cor( 1S) 1.99971 -13.77153 17 N 2 S Val( 2S) 1.61585 -0.31818 18 N 2 S Ryd( 3S) 0.01105 1.54184 19 N 2 S Ryd( 4S) 0.00000 3.65645 20 N 2 px Val( 2p) 1.25436 0.13662 21 N 2 px Ryd( 3p) 0.00001 1.04330 22 N 2 py Val( 2p) 1.25436 0.13662 23 N 2 py Ryd( 3p) 0.00001 1.04330 24 N 2 pz Val( 2p) 1.60002 0.08628 25 N 2 pz Ryd( 3p) 0.00395 1.08733 26 N 2 dxy Ryd( 3d) 0.00000 2.04923 27 N 2 dxz Ryd( 3d) 0.00377 2.13043 28 N 2 dyz Ryd( 3d) 0.00377 2.13043 29 N 2 dx2y2 Ryd( 3d) 0.00000 2.04923 30 N 2 dz2 Ryd( 3d) 0.00821 2.75769 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.24492 1.99967 4.19581 0.04943 6.24492 N 2 -0.75508 1.99971 5.72459 0.03078 7.75508 ======================================================================= * Total * -1.00000 3.99938 9.92040 0.08021 14.00000 Natural Population -------------------------------------------------------- Core 3.99938 ( 99.9845% of 4) Valence 9.92040 ( 99.2040% of 10) Natural Minimal Basis 13.91979 ( 99.4270% of 14) Natural Rydberg Basis 0.08021 ( 0.5730% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.57)2p( 2.62)3S( 0.03)3p( 0.02) N 2 [core]2S( 1.62)2p( 4.11)3S( 0.01)3d( 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 13.98305 0.01695 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99938 ( 99.984% of 4) Valence Lewis 9.98367 ( 99.837% of 10) ================== ============================ Total Lewis 13.98305 ( 99.879% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.01695 ( 0.121% of 14) ================== ============================ Total non-Lewis 0.01695 ( 0.121% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) C 1 - N 2 ( 37.62%) 0.6133* C 1 s( 35.06%)p 1.85( 64.86%)d 0.00( 0.08%) 0.0000 0.5694 -0.1625 -0.0024 0.0000 0.0000 0.0000 0.0000 0.7991 0.0998 0.0000 0.0000 0.0000 0.0000 0.0289 ( 62.38%) 0.7898* N 2 s( 49.91%)p 0.99( 49.59%)d 0.01( 0.50%) 0.0000 0.7033 -0.0670 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.7032 -0.0382 0.0000 0.0000 0.0000 0.0000 0.0708 2. (2.00000) BD ( 2) C 1 - N 2 ( 37.09%) 0.6090* C 1 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0417 0.0000 0.0000 0.0000 ( 62.91%) 0.7931* N 2 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0547 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) C 1 - N 2 ( 37.09%) 0.6090* C 1 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 -0.0139 0.0000 0.0000 0.0000 0.0000 0.0417 0.0000 0.0000 ( 62.91%) 0.7931* N 2 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0029 0.0000 0.0000 0.0000 0.0000 -0.0547 0.0000 0.0000 4. (1.99967) CR ( 1) C 1 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 5. (1.99970) CR ( 1) N 2 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 6. (1.99626) LP ( 1) C 1 s( 66.68%)p 0.50( 33.30%)d 0.00( 0.01%) -0.0002 0.8155 0.0422 0.0007 0.0000 0.0000 0.0000 0.0000 -0.5761 0.0330 0.0000 0.0000 0.0000 0.0000 -0.0122 7. (1.98741) LP ( 1) N 2 s( 50.43%)p 0.98( 49.50%)d 0.00( 0.07%) -0.0004 0.7089 0.0416 0.0003 0.0000 0.0000 0.0000 0.0000 0.7033 -0.0186 0.0000 0.0000 0.0000 0.0000 -0.0271 8. (0.01288) RY*( 1) C 1 s( 41.03%)p 1.43( 58.69%)d 0.01( 0.27%) 0.0000 0.1025 0.6309 -0.0422 0.0000 0.0000 0.0000 0.0000 0.1472 -0.7518 0.0000 0.0000 0.0000 0.0000 0.0522 9. (0.00005) RY*( 2) C 1 s( 49.02%)p 0.80( 39.15%)d 0.24( 11.83%) 10. (0.00001) RY*( 3) C 1 s( 8.24%)p 0.48( 3.98%)d10.65( 87.77%) 11. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) C 1 s( 99.96%)p 0.00( 0.01%)d 0.00( 0.03%) 13. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 15. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 16. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 18. (0.00394) RY*( 1) N 2 s( 50.74%)p 0.73( 36.82%)d 0.25( 12.45%) 0.0000 0.0478 0.7103 -0.0223 0.0000 0.0000 0.0000 0.0000 -0.0879 0.6004 0.0000 0.0000 0.0000 0.0000 -0.3528 19. (0.00006) RY*( 2) N 2 s( 49.64%)p 0.86( 42.57%)d 0.16( 7.79%) 20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) N 2 s( 98.82%)p 0.01( 1.01%)d 0.00( 0.17%) 23. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.30%)d99.99( 99.70%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.30%)d99.99( 99.70%) 26. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) N 2 s( 0.47%)p43.90( 20.51%)d99.99( 79.02%) 28. (0.00000) BD*( 1) C 1 - N 2 ( 62.38%) 0.7898* C 1 s( 35.06%)p 1.85( 64.86%)d 0.00( 0.08%) ( 37.62%) -0.6133* N 2 s( 49.91%)p 0.99( 49.59%)d 0.01( 0.50%) 29. (0.00000) BD*( 2) C 1 - N 2 ( 62.91%) 0.7931* C 1 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) ( 37.09%) -0.6090* N 2 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 30. (0.00000) BD*( 3) C 1 - N 2 ( 62.91%) 0.7931* C 1 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) ( 37.09%) -0.6090* N 2 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 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) C 1 - N 2 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) C 1 - N 2 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 1) C 1 -- -- 180.0 0.0 -- -- -- -- 7. LP ( 1) N 2 -- -- 0.0 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) C 1 - N 2 / 8. RY*( 1) C 1 1.07 1.61 0.037 4. CR ( 1) C 1 / 18. RY*( 1) N 2 2.34 11.17 0.144 5. CR ( 1) N 2 / 8. RY*( 1) C 1 5.35 14.69 0.251 6. LP ( 1) C 1 / 18. RY*( 1) N 2 4.75 1.58 0.077 7. LP ( 1) N 2 / 8. RY*( 1) C 1 11.72 1.13 0.103 7. LP ( 1) N 2 / 22. RY*( 5) N 2 0.59 3.77 0.042 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CN) 1. BD ( 1) C 1 - N 2 2.00000 -0.69570 8(g) 2. BD ( 2) C 1 - N 2 2.00000 -0.01602 3. BD ( 3) C 1 - N 2 2.00000 -0.01602 4. CR ( 1) C 1 1.99967 -9.70657 18(v) 5. CR ( 1) N 2 1.99970 -13.77254 8(v) 6. LP ( 1) C 1 1.99626 -0.11476 18(v) 7. LP ( 1) N 2 1.98741 -0.21737 8(v),22(g) 8. RY*( 1) C 1 0.01288 0.91393 9. RY*( 2) C 1 0.00005 1.23851 10. RY*( 3) C 1 0.00001 2.61953 11. RY*( 4) C 1 0.00000 0.85348 12. RY*( 5) C 1 0.00000 4.16391 13. RY*( 6) C 1 0.00000 2.09193 14. RY*( 7) C 1 0.00000 2.60889 15. RY*( 8) C 1 0.00000 2.60889 16. RY*( 9) C 1 0.00000 2.09193 17. RY*( 10) C 1 0.00000 0.85348 18. RY*( 1) N 2 0.00394 1.46066 19. RY*( 2) N 2 0.00006 1.38871 20. RY*( 3) N 2 0.00000 1.04362 21. RY*( 4) N 2 0.00000 1.04362 22. RY*( 5) N 2 0.00000 3.54984 23. RY*( 6) N 2 0.00000 2.04923 24. RY*( 7) N 2 0.00000 2.12999 25. RY*( 8) N 2 0.00000 2.12999 26. RY*( 9) N 2 0.00000 2.04923 27. RY*( 10) N 2 0.00000 2.62451 28. BD*( 1) C 1 - N 2 0.00000 1.17395 29. BD*( 2) C 1 - N 2 0.00000 0.39579 30. BD*( 3) C 1 - N 2 0.00000 0.39579 ------------------------------- Total Lewis 13.98305 ( 99.8789%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01695 ( 0.1211%) ------------------------------- 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 6 0.012279777 0.000285576 0.000000000 2 7 -0.012279777 -0.000285576 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.012279777 RMS 0.007091649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012283097 RMS 0.012283097 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 1.10013 ITU= 0 Eigenvalues --- 1.10013 RFO step: Lambda=-1.37125620D-04 EMin= 1.10012750D+00 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00789397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24877 -0.01228 0.00000 -0.01116 -0.01116 2.23761 Item Value Threshold Converged? Maximum Force 0.012283 0.000450 NO RMS Force 0.012283 0.000300 NO Maximum Displacement 0.005580 0.001800 NO RMS Displacement 0.007894 0.001200 NO Predicted change in Energy=-6.857136D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.848852 0.202953 0.000000 2 7 0 -3.665080 0.230483 0.000000 --------------------------------------------------------------------- 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 6 0 0.000000 0.000000 -0.637588 2 7 0 0.000000 0.000000 0.546504 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 55.7784029 55.7784029 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 18.7700240813 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: "\\icnas1.cc.ic.ac.uk\sk7317\1st year lab 22nd feb\CN_optimisation_sk7317.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=994383. 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) = -92.8245315331 A.U. after 8 cycles NFock= 8 Conv=0.59D-09 -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 6 0.000028758 0.000000669 0.000000000 2 7 -0.000028758 -0.000000669 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028758 RMS 0.000016608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000028766 RMS 0.000028766 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.92D-05 DEPred=-6.86D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-02 DXNew= 5.0454D-01 3.3491D-02 Trust test= 1.01D+00 RLast= 1.12D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 1.09769 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 1.09769 RFO step: Lambda= 0.00000000D+00 EMin= 1.09768790D+00 Quartic linear search produced a step of 0.00230. Iteration 1 RMS(Cart)= 0.00001818 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.55D-17 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.23761 -0.00003 -0.00003 0.00000 -0.00003 2.23758 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000013 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-3.767817D-10 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 6 0 -4.848852 0.202953 0.000000 2 7 0 -3.665080 0.230483 0.000000 --------------------------------------------------------------------- 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 6 0 0.000000 0.000000 -0.637588 2 7 0 0.000000 0.000000 0.546504 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 55.7784029 55.7784029 ********************************************************************** 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 1.06379 1.06379 1.13254 Alpha virt. eigenvalues -- 1.53881 1.86307 1.86307 1.88434 1.88434 Alpha virt. eigenvalues -- 2.28011 2.28011 2.66830 2.89717 2.89717 Alpha virt. eigenvalues -- 3.18394 3.94757 4.29907 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.00393 -9.86720 -0.56195 -0.10626 -0.01696 1 1 C 1S 0.00011 0.99260 -0.13966 0.15305 0.00000 2 2S 0.00028 0.04818 0.25901 -0.28974 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.34580 5 2PZ -0.00038 0.00225 0.21478 0.03686 0.00000 6 3S -0.00154 -0.00483 0.12166 -0.36239 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.22829 9 3PZ -0.00083 -0.00049 -0.00271 0.09611 0.00000 10 4XX 0.00008 -0.01024 -0.01880 0.00813 0.00000 11 4YY 0.00008 -0.01024 -0.01880 0.00813 0.00000 12 4ZZ -0.00079 -0.00874 0.01820 0.02779 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.03034 16 2 N 1S 0.99277 -0.00062 -0.18703 -0.12730 0.00000 17 2S 0.03450 -0.00035 0.37608 0.25745 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.46196 20 2PZ -0.00135 0.00052 -0.18404 0.35876 0.00000 21 3S 0.00466 0.00053 0.35044 0.46752 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.32302 24 3PZ -0.00055 0.00100 -0.03883 0.23675 0.00000 25 4XX -0.00824 -0.00019 -0.01403 -0.00321 0.00000 26 4YY -0.00824 -0.00019 -0.01403 -0.00321 0.00000 27 4ZZ -0.00742 -0.00070 0.00653 -0.04142 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02691 6 7 8 9 10 O O V V V Eigenvalues -- -0.01696 0.01857 0.35435 0.35435 0.59206 1 1 C 1S 0.00000 -0.09325 0.00000 0.00000 0.06066 2 2S 0.00000 0.11919 0.00000 0.00000 0.07051 3 2PX 0.34580 0.00000 0.00000 0.41687 0.00000 4 2PY 0.00000 0.00000 0.41687 0.00000 0.00000 5 2PZ 0.00000 -0.43958 0.00000 0.00000 0.00033 6 3S 0.00000 0.59241 0.00000 0.00000 -3.24001 7 3PX 0.22829 0.00000 0.00000 0.73656 0.00000 8 3PY 0.00000 0.00000 0.73656 0.00000 0.00000 9 3PZ 0.00000 -0.21628 0.00000 0.00000 -2.58731 10 4XX 0.00000 -0.00071 0.00000 0.00000 0.01184 11 4YY 0.00000 -0.00071 0.00000 0.00000 0.01184 12 4ZZ 0.00000 -0.03121 0.00000 0.00000 -0.01359 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.03034 0.00000 0.00000 -0.01382 0.00000 15 4YZ 0.00000 0.00000 -0.01382 0.00000 0.00000 16 2 N 1S 0.00000 -0.01045 0.00000 0.00000 -0.11482 17 2S 0.00000 -0.00527 0.00000 0.00000 0.17365 18 2PX 0.46196 0.00000 0.00000 -0.41030 0.00000 19 2PY 0.00000 0.00000 -0.41030 0.00000 0.00000 20 2PZ 0.00000 0.36801 0.00000 0.00000 -0.07301 21 3S 0.00000 0.14578 0.00000 0.00000 3.34776 22 3PX 0.32302 0.00000 0.00000 -0.61609 0.00000 23 3PY 0.00000 0.00000 -0.61609 0.00000 0.00000 24 3PZ 0.00000 0.24522 0.00000 0.00000 -1.60914 25 4XX 0.00000 -0.00151 0.00000 0.00000 -0.03451 26 4YY 0.00000 -0.00151 0.00000 0.00000 -0.03451 27 4ZZ 0.00000 -0.02094 0.00000 0.00000 0.05360 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.02691 0.00000 0.00000 -0.00804 0.00000 30 4YZ 0.00000 0.00000 -0.00804 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.84601 0.84601 0.88515 0.94032 1.06379 1 1 C 1S 0.00000 0.00000 0.04473 -0.01375 0.00000 2 2S 0.00000 0.00000 -0.66575 1.24441 0.00000 3 2PX 0.00000 -1.01602 0.00000 0.00000 0.00000 4 2PY -1.01602 0.00000 0.00000 0.00000 0.33266 5 2PZ 0.00000 0.00000 0.74456 0.13389 0.00000 6 3S 0.00000 0.00000 1.69534 -0.48023 0.00000 7 3PX 0.00000 1.04032 0.00000 0.00000 0.00000 8 3PY 1.04032 0.00000 0.00000 0.00000 -0.76084 9 3PZ 0.00000 0.00000 -0.26478 0.08384 0.00000 10 4XX 0.00000 0.00000 -0.07908 0.07136 0.00000 11 4YY 0.00000 0.00000 -0.07908 0.07136 0.00000 12 4ZZ 0.00000 0.00000 -0.03829 0.15998 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.03804 0.00000 0.00000 0.00000 15 4YZ -0.03804 0.00000 0.00000 0.00000 -0.07052 16 2 N 1S 0.00000 0.00000 0.04081 0.04331 0.00000 17 2S 0.00000 0.00000 -0.28681 -0.01811 0.00000 18 2PX 0.00000 -0.21950 0.00000 0.00000 0.00000 19 2PY -0.21950 0.00000 0.00000 0.00000 -0.96831 20 2PZ 0.00000 0.00000 -0.35651 -0.34914 0.00000 21 3S 0.00000 0.00000 -0.36739 -0.42828 0.00000 22 3PX 0.00000 0.09625 0.00000 0.00000 0.00000 23 3PY 0.09625 0.00000 0.00000 0.00000 1.30771 24 3PZ 0.00000 0.00000 1.05793 1.22078 0.00000 25 4XX 0.00000 0.00000 -0.06415 -0.03398 0.00000 26 4YY 0.00000 0.00000 -0.06415 -0.03398 0.00000 27 4ZZ 0.00000 0.00000 -0.06390 0.02541 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.08228 0.00000 0.00000 0.00000 30 4YZ 0.08228 0.00000 0.00000 0.00000 0.00439 16 17 18 19 20 V V V V V Eigenvalues -- 1.06379 1.13254 1.53881 1.86307 1.86307 1 1 C 1S 0.00000 0.06632 -0.03951 0.00000 0.00000 2 2S 0.00000 -0.34193 0.46480 0.00000 0.00000 3 2PX 0.33266 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.77267 0.14653 0.00000 0.00000 6 3S 0.00000 -0.78421 -4.56658 0.00000 0.00000 7 3PX -0.76084 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.13827 -2.47442 0.00000 0.00000 10 4XX 0.00000 -0.08348 0.12432 0.00000 0.58362 11 4YY 0.00000 -0.08348 0.12432 0.00000 -0.58362 12 4ZZ 0.00000 0.20805 -0.19611 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.67390 0.00000 14 4XZ -0.07052 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 -0.07225 -0.05665 0.00000 0.00000 17 2S 0.00000 -0.37799 -1.70543 0.00000 0.00000 18 2PX -0.96831 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.72827 0.34984 0.00000 0.00000 21 3S 0.00000 1.65649 6.12106 0.00000 0.00000 22 3PX 1.30771 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 -0.26526 -2.37762 0.00000 0.00000 25 4XX 0.00000 -0.04591 -0.25015 0.00000 0.56590 26 4YY 0.00000 -0.04591 -0.25015 0.00000 -0.56590 27 4ZZ 0.00000 -0.36039 -0.20364 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.65345 0.00000 29 4XZ 0.00439 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 1.88434 1.88434 2.28011 2.28011 2.66830 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.10739 2 2S 0.00000 0.00000 0.00000 0.00000 -0.14525 3 2PX 0.00000 -0.25321 0.00000 0.00000 0.00000 4 2PY -0.25321 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.15892 6 3S 0.00000 0.00000 0.00000 0.00000 -0.31575 7 3PX 0.00000 0.09245 0.00000 0.00000 0.00000 8 3PY 0.09245 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.04700 10 4XX 0.00000 0.00000 0.00000 -0.65062 -0.60860 11 4YY 0.00000 0.00000 0.00000 0.65062 -0.60860 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.74672 13 4XY 0.00000 0.00000 -0.75127 0.00000 0.00000 14 4XZ 0.00000 0.61077 0.00000 0.00000 0.00000 15 4YZ 0.61077 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 -0.06158 17 2S 0.00000 0.00000 0.00000 0.00000 -0.66008 18 2PX 0.00000 -0.20789 0.00000 0.00000 0.00000 19 2PY -0.20789 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.50860 21 3S 0.00000 0.00000 0.00000 0.00000 1.15983 22 3PX 0.00000 0.01213 0.00000 0.00000 0.00000 23 3PY 0.01213 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.84949 25 4XX 0.00000 0.00000 0.00000 0.66609 -0.45473 26 4YY 0.00000 0.00000 0.00000 -0.66609 -0.45473 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.45361 28 4XY 0.00000 0.00000 0.76913 0.00000 0.00000 29 4XZ 0.00000 -0.59826 0.00000 0.00000 0.00000 30 4YZ -0.59826 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0.00000 0.00000 26 27 28 29 30 26 4YY 0.00055 27 4ZZ 0.00027 0.00451 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00145 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00145 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.07378 2 2S -0.01919 0.33513 3 2PX 0.00000 0.00000 0.23915 4 2PY 0.00000 0.00000 0.00000 0.23915 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.48144 6 3S -0.04883 0.33610 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.08996 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.08996 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11171 10 4XX -0.00099 -0.01108 0.00000 0.00000 0.00000 11 4YY -0.00099 -0.01108 0.00000 0.00000 0.00000 12 4ZZ -0.00064 -0.01062 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 -0.00075 0.00000 0.00000 -0.00489 17 2S -0.00052 0.01027 0.00000 0.00000 0.06195 18 2PX 0.00000 0.00000 0.04229 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.04229 0.00000 20 2PZ -0.00412 0.06042 0.00000 0.00000 0.12764 21 3S 0.00149 -0.02275 0.00000 0.00000 0.01763 22 3PX 0.00000 0.00000 0.06726 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.06726 0.00000 24 3PZ -0.00609 0.05959 0.00000 0.00000 0.03713 25 4XX 0.00001 -0.00086 0.00000 0.00000 -0.00100 26 4YY 0.00001 -0.00086 0.00000 0.00000 -0.00100 27 4ZZ -0.00133 0.00964 0.00000 0.00000 0.00839 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00506 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00506 0.00000 6 7 8 9 10 6 3S 0.99421 7 3PX 0.00000 0.10423 8 3PY 0.00000 0.00000 0.10423 9 3PZ 0.00000 0.00000 0.00000 0.11205 10 4XX -0.00706 0.00000 0.00000 0.00000 0.00105 11 4YY -0.00706 0.00000 0.00000 0.00000 0.00035 12 4ZZ -0.03313 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00201 0.00000 0.00000 -0.00237 0.00001 17 2S -0.03598 0.00000 0.00000 0.02621 -0.00092 18 2PX 0.00000 0.04510 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.04510 0.00000 0.00000 20 2PZ -0.02579 0.00000 0.00000 0.00780 -0.00155 21 3S -0.05004 0.00000 0.00000 0.01577 -0.00168 22 3PX 0.00000 0.09065 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.09065 0.00000 0.00000 24 3PZ -0.06185 0.00000 0.00000 -0.00219 -0.00233 25 4XX -0.00089 0.00000 0.00000 0.00006 0.00006 26 4YY -0.00089 0.00000 0.00000 0.00006 0.00002 27 4ZZ 0.00277 0.00000 0.00000 0.00045 -0.00020 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00214 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00214 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00105 12 4ZZ 0.00000 0.00431 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00184 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00184 16 2 N 1S 0.00001 -0.00127 0.00000 0.00000 0.00000 17 2S -0.00092 0.01159 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00655 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00655 20 2PZ -0.00155 0.00417 0.00000 0.00000 0.00000 21 3S -0.00168 0.01240 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00425 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00425 24 3PZ -0.00233 0.00154 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00013 0.00000 0.00000 0.00000 26 4YY 0.00006 -0.00013 0.00000 0.00000 0.00000 27 4ZZ -0.00020 -0.00036 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00066 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00066 16 17 18 19 20 16 2 N 1S 2.07378 17 2S -0.03058 0.41787 18 2PX 0.00000 0.00000 0.42681 19 2PY 0.00000 0.00000 0.00000 0.42681 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.59604 21 3S -0.04192 0.39016 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.15498 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.15498 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.18936 25 4XX -0.00052 -0.00811 0.00000 0.00000 0.00000 26 4YY -0.00052 -0.00811 0.00000 0.00000 0.00000 27 4ZZ -0.00031 -0.01063 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.72532 22 3PX 0.00000 0.20869 23 3PY 0.00000 0.00000 0.20869 24 3PZ 0.00000 0.00000 0.00000 0.23538 25 4XX -0.00895 0.00000 0.00000 0.00000 0.00055 26 4YY -0.00895 0.00000 0.00000 0.00000 0.00018 27 4ZZ -0.02703 0.00000 0.00000 0.00000 0.00009 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00055 27 4ZZ 0.00009 0.00451 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00145 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00145 Gross orbital populations: 1 1 1 C 1S 1.99259 2 2S 0.73395 3 2PX 0.44373 4 2PY 0.44373 5 2PZ 0.83898 6 3S 1.06357 7 3PX 0.33208 8 3PY 0.33208 9 3PZ 0.26954 10 4XX -0.02431 11 4YY -0.02431 12 4ZZ -0.01229 13 4XY 0.00000 14 4XZ 0.01330 15 4YZ 0.01330 16 2 N 1S 1.99268 17 2S 0.82229 18 2PX 0.67574 19 2PY 0.67574 20 2PZ 0.95241 21 3S 0.99977 22 3PX 0.52583 23 3PY 0.52583 24 3PZ 0.44820 25 4XX -0.01948 26 4YY -0.01948 27 4ZZ -0.01412 28 4XY 0.00000 29 4XZ 0.00931 30 4YZ 0.00931 Condensed to atoms (all electrons): 1 2 1 C 5.648256 0.767695 2 N 0.767695 6.816353 Mulliken charges: 1 1 C -0.415952 2 N -0.584048 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.415952 2 N -0.584048 Electronic spatial extent (au): = 48.4591 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= -17.7024 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= 5.0371 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= -12.7037 YYYY= -12.7037 ZZZZ= -51.1798 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.2346 XXZZ= -9.7395 YYZZ= -9.7395 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.877002408130D+01 E-N=-2.589634159947D+02 KE= 9.215877783884D+01 Symmetry A1 KE= 8.682211903271D+01 Symmetry A2 KE= 2.318427714393D-34 Symmetry B1 KE= 2.668329403067D+00 Symmetry B2 KE= 2.668329403067D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.003930 21.962456 2 O -9.867200 15.880004 3 O -0.561949 2.211885 4 O -0.106259 1.902151 5 O -0.016955 1.334165 6 O -0.016955 1.334165 7 O 0.018568 1.454563 8 V 0.354348 1.420215 9 V 0.354348 1.420215 10 V 0.592058 1.093433 11 V 0.846014 2.098125 12 V 0.846014 2.098125 13 V 0.885154 2.094037 14 V 0.940319 1.728010 15 V 1.063795 2.829018 16 V 1.063795 2.829018 17 V 1.132536 3.342084 18 V 1.538813 2.688729 19 V 1.863067 2.609556 20 V 1.863067 2.609556 21 V 1.884339 2.836283 22 V 1.884339 2.836283 23 V 2.280105 3.049895 24 V 2.280105 3.049895 25 V 2.668297 3.914457 26 V 2.897174 3.820287 27 V 2.897174 3.820287 28 V 3.183938 5.432415 29 V 3.947571 9.571541 30 V 4.299072 9.748774 Total kinetic energy from orbitals= 9.215877783884D+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: CN Optimisation Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99967 -9.70179 2 C 1 S Val( 2S) 1.56826 -0.05628 3 C 1 S Ryd( 3S) 0.02884 1.02283 4 C 1 S Ryd( 4S) 0.00003 4.22238 5 C 1 px Val( 2p) 0.74076 0.24318 6 C 1 px Ryd( 3p) 0.00013 0.85084 7 C 1 py Val( 2p) 0.74076 0.24318 8 C 1 py Ryd( 3p) 0.00013 0.85084 9 C 1 pz Val( 2p) 1.14629 0.34161 10 C 1 pz Ryd( 3p) 0.01717 0.86234 11 C 1 dxy Ryd( 3d) 0.00000 2.09416 12 C 1 dxz Ryd( 3d) 0.00129 2.62123 13 C 1 dyz Ryd( 3d) 0.00129 2.62123 14 C 1 dx2y2 Ryd( 3d) 0.00000 2.09416 15 C 1 dz2 Ryd( 3d) 0.00098 2.91678 16 N 2 S Cor( 1S) 1.99970 -13.76720 17 N 2 S Val( 2S) 1.61206 -0.31599 18 N 2 S Ryd( 3S) 0.01121 1.54602 19 N 2 S Ryd( 4S) 0.00000 3.65855 20 N 2 px Val( 2p) 1.25397 0.13740 21 N 2 px Ryd( 3p) 0.00001 1.04352 22 N 2 py Val( 2p) 1.25397 0.13740 23 N 2 py Ryd( 3p) 0.00001 1.04352 24 N 2 pz Val( 2p) 1.60335 0.08565 25 N 2 pz Ryd( 3p) 0.00406 1.08843 26 N 2 dxy Ryd( 3d) 0.00000 2.04901 27 N 2 dxz Ryd( 3d) 0.00384 2.13254 28 N 2 dyz Ryd( 3d) 0.00384 2.13254 29 N 2 dx2y2 Ryd( 3d) 0.00000 2.04901 30 N 2 dz2 Ryd( 3d) 0.00838 2.76367 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.24559 1.99967 4.19606 0.04986 6.24559 N 2 -0.75441 1.99970 5.72334 0.03136 7.75441 ======================================================================= * Total * -1.00000 3.99937 9.91941 0.08123 14.00000 Natural Population -------------------------------------------------------- Core 3.99937 ( 99.9842% of 4) Valence 9.91941 ( 99.1941% 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 ---------------------------------------------------------------------------- C 1 [core]2S( 1.57)2p( 2.63)3S( 0.03)3p( 0.02) N 2 [core]2S( 1.61)2p( 4.11)3S( 0.01)3d( 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) C 1 - N 2 ( 37.61%) 0.6133* C 1 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 ( 62.39%) 0.7899* N 2 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 2. (2.00000) BD ( 2) C 1 - N 2 ( 37.11%) 0.6092* C 1 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 ( 62.89%) 0.7930* N 2 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 3. (2.00000) BD ( 3) C 1 - N 2 ( 37.11%) 0.6092* C 1 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 ( 62.89%) 0.7930* N 2 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 4. (1.99967) CR ( 1) C 1 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 5. (1.99970) CR ( 1) N 2 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 6. (1.99615) LP ( 1) C 1 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 7. (1.98713) LP ( 1) N 2 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 8. (0.01316) RY*( 1) C 1 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 9. (0.00006) RY*( 2) C 1 s( 49.25%)p 0.80( 39.51%)d 0.23( 11.23%) 10. (0.00001) RY*( 3) C 1 s( 7.82%)p 0.49( 3.79%)d11.30( 88.39%) 11. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) C 1 s( 99.97%)p 0.00( 0.01%)d 0.00( 0.02%) 13. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 15. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 16. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 18. (0.00405) RY*( 1) N 2 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 19. (0.00006) RY*( 2) N 2 s( 49.48%)p 0.86( 42.62%)d 0.16( 7.89%) 20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) N 2 s( 98.85%)p 0.01( 0.98%)d 0.00( 0.17%) 23. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.31%)d99.99( 99.69%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.31%)d99.99( 99.69%) 26. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) N 2 s( 0.48%)p43.44( 20.74%)d99.99( 78.78%) 28. (0.00000) BD*( 1) C 1 - N 2 ( 62.39%) 0.7899* C 1 s( 35.31%)p 1.83( 64.61%)d 0.00( 0.08%) ( 37.61%) -0.6133* N 2 s( 50.39%)p 0.97( 49.10%)d 0.01( 0.51%) 29. (0.00000) BD*( 2) C 1 - N 2 ( 62.89%) 0.7930* C 1 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) ( 37.11%) -0.6092* N 2 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 30. (0.00000) BD*( 3) C 1 - N 2 ( 62.89%) 0.7930* C 1 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) ( 37.11%) -0.6092* N 2 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 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) C 1 - N 2 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) C 1 - N 2 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 1) C 1 -- -- 180.0 0.0 -- -- -- -- 7. LP ( 1) N 2 -- -- 0.0 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) C 1 - N 2 / 8. RY*( 1) C 1 1.09 1.62 0.038 4. CR ( 1) C 1 / 18. RY*( 1) N 2 2.39 11.17 0.146 5. CR ( 1) N 2 / 8. RY*( 1) C 1 5.44 14.68 0.253 6. LP ( 1) C 1 / 18. RY*( 1) N 2 4.89 1.58 0.078 7. LP ( 1) N 2 / 8. RY*( 1) C 1 11.97 1.13 0.104 7. LP ( 1) N 2 / 22. RY*( 5) N 2 0.60 3.77 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CN) 1. BD ( 1) C 1 - N 2 2.00000 -0.70381 8(g) 2. BD ( 2) C 1 - N 2 2.00000 -0.01696 3. BD ( 3) C 1 - N 2 2.00000 -0.01696 4. CR ( 1) C 1 1.99967 -9.70217 18(v) 5. CR ( 1) N 2 1.99970 -13.76822 8(v) 6. LP ( 1) C 1 1.99615 -0.11375 18(v) 7. LP ( 1) N 2 1.98713 -0.21568 8(v),22(g) 8. RY*( 1) C 1 0.01316 0.91597 9. RY*( 2) C 1 0.00006 1.22581 10. RY*( 3) C 1 0.00001 2.63962 11. RY*( 4) C 1 0.00000 0.85339 12. RY*( 5) C 1 0.00000 4.16436 13. RY*( 6) C 1 0.00000 2.09416 14. RY*( 7) C 1 0.00000 2.61701 15. RY*( 8) C 1 0.00000 2.61701 16. RY*( 9) C 1 0.00000 2.09416 17. RY*( 10) C 1 0.00000 0.85339 18. RY*( 1) N 2 0.00405 1.46337 19. RY*( 2) N 2 0.00006 1.38847 20. RY*( 3) N 2 0.00000 1.04383 21. RY*( 4) N 2 0.00000 1.04383 22. RY*( 5) N 2 0.00000 3.55672 23. RY*( 6) N 2 0.00000 2.04901 24. RY*( 7) N 2 0.00000 2.13210 25. RY*( 8) N 2 0.00000 2.13210 26. RY*( 9) N 2 0.00000 2.04901 27. RY*( 10) N 2 0.00000 2.62839 28. BD*( 1) C 1 - N 2 0.00000 1.18792 29. BD*( 2) C 1 - N 2 0.00000 0.39934 30. BD*( 3) C 1 - N 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-148|FOpt|RB3LYP|6-31G(d,p)|C1N1(1-)|SK7317| 23-Feb-2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral= grid=ultrafine pop=(full,nbo)||CN Optimisation||-1,1|C,-4.8488520732,0 .2029534646,0.|N,-3.6650797468,0.2304830554,0.||Version=EM64W-G09RevD. 01|State=1-SG|HF=-92.8245315|RMSD=5.880e-010|RMSF=1.661e-005|Dipole=0. 2059376,0.0047892,0.|Quadrupole=-2.3983472,1.1982005,1.2001467,-0.0836 859,0.,0.|PG=C*V [C*(C1N1)]||@ SUCCESS IS NEVER CERTAIN, FAILURE IS NEVER FINAL. Job cpu time: 0 days 0 hours 0 minutes 59.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 10:03:36 2018. 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=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: "\\icnas1.cc.ic.ac.uk\sk7317\1st year lab 22nd feb\CN_optimisation_sk7317.chk" --------------- CN Optimisation --------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.8488520732,0.2029534646,0. N,0,-3.6650797468,0.2304830554,0. 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 6 0 -4.848852 0.202953 0.000000 2 7 0 -3.665080 0.230483 0.000000 --------------------------------------------------------------------- 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 6 0 0.000000 0.000000 -0.637588 2 7 0 0.000000 0.000000 0.546504 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 55.7784029 55.7784029 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 18.7700240813 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: "\\icnas1.cc.ic.ac.uk\sk7317\1st year lab 22nd feb\CN_optimisation_sk7317.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=994383. 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) = -92.8245315331 A.U. after 1 cycles NFock= 1 Conv=0.16D-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= 2.22D-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 1.06379 1.06379 1.13254 Alpha virt. eigenvalues -- 1.53881 1.86307 1.86307 1.88434 1.88434 Alpha virt. eigenvalues -- 2.28011 2.28011 2.66830 2.89717 2.89717 Alpha virt. eigenvalues -- 3.18394 3.94757 4.29907 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.00393 -9.86720 -0.56195 -0.10626 -0.01696 1 1 C 1S 0.00011 0.99260 -0.13966 0.15305 0.00000 2 2S 0.00028 0.04818 0.25901 -0.28974 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.34580 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00038 0.00225 0.21478 0.03686 0.00000 6 3S -0.00154 -0.00483 0.12166 -0.36239 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.22829 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.00083 -0.00049 -0.00271 0.09611 0.00000 10 4XX 0.00008 -0.01024 -0.01880 0.00813 0.00000 11 4YY 0.00008 -0.01024 -0.01880 0.00813 0.00000 12 4ZZ -0.00079 -0.00874 0.01820 0.02779 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.03034 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.99277 -0.00062 -0.18703 -0.12730 0.00000 17 2S 0.03450 -0.00035 0.37608 0.25745 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.46196 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ -0.00135 0.00052 -0.18404 0.35876 0.00000 21 3S 0.00466 0.00053 0.35044 0.46752 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.32302 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00055 0.00100 -0.03883 0.23675 0.00000 25 4XX -0.00824 -0.00019 -0.01403 -0.00321 0.00000 26 4YY -0.00824 -0.00019 -0.01403 -0.00321 0.00000 27 4ZZ -0.00742 -0.00070 0.00653 -0.04142 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02691 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O V V V Eigenvalues -- -0.01696 0.01857 0.35435 0.35435 0.59206 1 1 C 1S 0.00000 -0.09325 0.00000 0.00000 0.06066 2 2S 0.00000 0.11919 0.00000 0.00000 0.07051 3 2PX 0.00000 0.00000 0.00000 0.41687 0.00000 4 2PY 0.34580 0.00000 0.41687 0.00000 0.00000 5 2PZ 0.00000 -0.43958 0.00000 0.00000 0.00033 6 3S 0.00000 0.59241 0.00000 0.00000 -3.24001 7 3PX 0.00000 0.00000 0.00000 0.73656 0.00000 8 3PY 0.22829 0.00000 0.73656 0.00000 0.00000 9 3PZ 0.00000 -0.21628 0.00000 0.00000 -2.58731 10 4XX 0.00000 -0.00071 0.00000 0.00000 0.01184 11 4YY 0.00000 -0.00071 0.00000 0.00000 0.01184 12 4ZZ 0.00000 -0.03121 0.00000 0.00000 -0.01359 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.01382 0.00000 15 4YZ 0.03034 0.00000 -0.01382 0.00000 0.00000 16 2 N 1S 0.00000 -0.01045 0.00000 0.00000 -0.11482 17 2S 0.00000 -0.00527 0.00000 0.00000 0.17365 18 2PX 0.00000 0.00000 0.00000 -0.41030 0.00000 19 2PY 0.46196 0.00000 -0.41030 0.00000 0.00000 20 2PZ 0.00000 0.36801 0.00000 0.00000 -0.07301 21 3S 0.00000 0.14578 0.00000 0.00000 3.34776 22 3PX 0.00000 0.00000 0.00000 -0.61609 0.00000 23 3PY 0.32302 0.00000 -0.61609 0.00000 0.00000 24 3PZ 0.00000 0.24522 0.00000 0.00000 -1.60914 25 4XX 0.00000 -0.00151 0.00000 0.00000 -0.03451 26 4YY 0.00000 -0.00151 0.00000 0.00000 -0.03451 27 4ZZ 0.00000 -0.02094 0.00000 0.00000 0.05360 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00804 0.00000 30 4YZ -0.02691 0.00000 -0.00804 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.84601 0.84601 0.88515 0.94032 1.06379 1 1 C 1S 0.00000 0.00000 0.04473 -0.01375 0.00000 2 2S 0.00000 0.00000 -0.66575 1.24441 0.00000 3 2PX 0.00000 -1.01602 0.00000 0.00000 0.00000 4 2PY -1.01602 0.00000 0.00000 0.00000 0.33266 5 2PZ 0.00000 0.00000 0.74456 0.13389 0.00000 6 3S 0.00000 0.00000 1.69534 -0.48023 0.00000 7 3PX 0.00000 1.04032 0.00000 0.00000 0.00000 8 3PY 1.04032 0.00000 0.00000 0.00000 -0.76084 9 3PZ 0.00000 0.00000 -0.26478 0.08384 0.00000 10 4XX 0.00000 0.00000 -0.07908 0.07136 0.00000 11 4YY 0.00000 0.00000 -0.07908 0.07136 0.00000 12 4ZZ 0.00000 0.00000 -0.03829 0.15998 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.03804 0.00000 0.00000 0.00000 15 4YZ -0.03804 0.00000 0.00000 0.00000 -0.07052 16 2 N 1S 0.00000 0.00000 0.04081 0.04331 0.00000 17 2S 0.00000 0.00000 -0.28681 -0.01811 0.00000 18 2PX 0.00000 -0.21950 0.00000 0.00000 0.00000 19 2PY -0.21950 0.00000 0.00000 0.00000 -0.96831 20 2PZ 0.00000 0.00000 -0.35651 -0.34914 0.00000 21 3S 0.00000 0.00000 -0.36739 -0.42828 0.00000 22 3PX 0.00000 0.09625 0.00000 0.00000 0.00000 23 3PY 0.09625 0.00000 0.00000 0.00000 1.30771 24 3PZ 0.00000 0.00000 1.05793 1.22078 0.00000 25 4XX 0.00000 0.00000 -0.06415 -0.03398 0.00000 26 4YY 0.00000 0.00000 -0.06415 -0.03398 0.00000 27 4ZZ 0.00000 0.00000 -0.06390 0.02541 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.08228 0.00000 0.00000 0.00000 30 4YZ 0.08228 0.00000 0.00000 0.00000 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4YY -0.00052 -0.00811 0.00000 0.00000 0.00000 27 4ZZ -0.00031 -0.01063 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.72532 22 3PX 0.00000 0.20869 23 3PY 0.00000 0.00000 0.20869 24 3PZ 0.00000 0.00000 0.00000 0.23538 25 4XX -0.00895 0.00000 0.00000 0.00000 0.00055 26 4YY -0.00895 0.00000 0.00000 0.00000 0.00018 27 4ZZ -0.02703 0.00000 0.00000 0.00000 0.00009 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00055 27 4ZZ 0.00009 0.00451 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00145 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00145 Gross orbital populations: 1 1 1 C 1S 1.99259 2 2S 0.73395 3 2PX 0.44373 4 2PY 0.44373 5 2PZ 0.83898 6 3S 1.06357 7 3PX 0.33208 8 3PY 0.33208 9 3PZ 0.26954 10 4XX -0.02431 11 4YY -0.02431 12 4ZZ -0.01229 13 4XY 0.00000 14 4XZ 0.01330 15 4YZ 0.01330 16 2 N 1S 1.99268 17 2S 0.82229 18 2PX 0.67574 19 2PY 0.67574 20 2PZ 0.95241 21 3S 0.99977 22 3PX 0.52583 23 3PY 0.52583 24 3PZ 0.44820 25 4XX -0.01948 26 4YY -0.01948 27 4ZZ -0.01412 28 4XY 0.00000 29 4XZ 0.00931 30 4YZ 0.00931 Condensed to atoms (all electrons): 1 2 1 C 5.648256 0.767695 2 N 0.767695 6.816353 Mulliken charges: 1 1 C -0.415952 2 N -0.584048 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.415952 2 N -0.584048 APT charges: 1 1 C -0.447333 2 N -0.552667 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.447333 2 N -0.552667 Electronic spatial extent (au): = 48.4591 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= -17.7024 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= 5.0371 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= -12.7037 YYYY= -12.7037 ZZZZ= -51.1798 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.2346 XXZZ= -9.7395 YYZZ= -9.7395 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.877002408130D+01 E-N=-2.589634160258D+02 KE= 9.215877785280D+01 Symmetry A1 KE= 8.682211903766D+01 Symmetry A2 KE= 2.222988513345D-34 Symmetry B1 KE= 2.668329407571D+00 Symmetry B2 KE= 2.668329407571D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.003930 21.962456 2 O -9.867200 15.880004 3 O -0.561949 2.211885 4 O -0.106259 1.902151 5 O -0.016955 1.334165 6 O -0.016955 1.334165 7 O 0.018568 1.454563 8 V 0.354348 1.420215 9 V 0.354348 1.420215 10 V 0.592058 1.093433 11 V 0.846014 2.098125 12 V 0.846014 2.098125 13 V 0.885154 2.094037 14 V 0.940319 1.728010 15 V 1.063795 2.829018 16 V 1.063795 2.829018 17 V 1.132536 3.342084 18 V 1.538813 2.688729 19 V 1.863067 2.609556 20 V 1.863067 2.609556 21 V 1.884339 2.836283 22 V 1.884339 2.836283 23 V 2.280105 3.049895 24 V 2.280105 3.049895 25 V 2.668297 3.914457 26 V 2.897174 3.820287 27 V 2.897174 3.820287 28 V 3.183938 5.432415 29 V 3.947571 9.571541 30 V 4.299072 9.748774 Total kinetic energy from orbitals= 9.215877785280D+01 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 ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99967 -9.70179 2 C 1 S Val( 2S) 1.56826 -0.05628 3 C 1 S Ryd( 3S) 0.02884 1.02283 4 C 1 S Ryd( 4S) 0.00003 4.22238 5 C 1 px Val( 2p) 0.74076 0.24318 6 C 1 px Ryd( 3p) 0.00013 0.85084 7 C 1 py Val( 2p) 0.74076 0.24318 8 C 1 py Ryd( 3p) 0.00013 0.85084 9 C 1 pz Val( 2p) 1.14629 0.34161 10 C 1 pz Ryd( 3p) 0.01717 0.86234 11 C 1 dxy Ryd( 3d) 0.00000 2.09416 12 C 1 dxz Ryd( 3d) 0.00129 2.62123 13 C 1 dyz Ryd( 3d) 0.00129 2.62123 14 C 1 dx2y2 Ryd( 3d) 0.00000 2.09416 15 C 1 dz2 Ryd( 3d) 0.00098 2.91678 16 N 2 S Cor( 1S) 1.99970 -13.76720 17 N 2 S Val( 2S) 1.61206 -0.31599 18 N 2 S Ryd( 3S) 0.01121 1.54602 19 N 2 S Ryd( 4S) 0.00000 3.65855 20 N 2 px Val( 2p) 1.25397 0.13740 21 N 2 px Ryd( 3p) 0.00001 1.04352 22 N 2 py Val( 2p) 1.25397 0.13740 23 N 2 py Ryd( 3p) 0.00001 1.04352 24 N 2 pz Val( 2p) 1.60335 0.08565 25 N 2 pz Ryd( 3p) 0.00406 1.08843 26 N 2 dxy Ryd( 3d) 0.00000 2.04901 27 N 2 dxz Ryd( 3d) 0.00384 2.13254 28 N 2 dyz Ryd( 3d) 0.00384 2.13254 29 N 2 dx2y2 Ryd( 3d) 0.00000 2.04901 30 N 2 dz2 Ryd( 3d) 0.00838 2.76367 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.24559 1.99967 4.19606 0.04986 6.24559 N 2 -0.75441 1.99970 5.72334 0.03136 7.75441 ======================================================================= * Total * -1.00000 3.99937 9.91941 0.08123 14.00000 Natural Population -------------------------------------------------------- Core 3.99937 ( 99.9842% of 4) Valence 9.91941 ( 99.1941% 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 ---------------------------------------------------------------------------- C 1 [core]2S( 1.57)2p( 2.63)3S( 0.03)3p( 0.02) N 2 [core]2S( 1.61)2p( 4.11)3S( 0.01)3d( 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) C 1 - N 2 ( 37.61%) 0.6133* C 1 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 ( 62.39%) 0.7899* N 2 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 2. (2.00000) BD ( 2) C 1 - N 2 ( 37.11%) 0.6092* C 1 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 ( 62.89%) 0.7930* N 2 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 3. (2.00000) BD ( 3) C 1 - N 2 ( 37.11%) 0.6092* C 1 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 ( 62.89%) 0.7930* N 2 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 4. (1.99967) CR ( 1) C 1 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 5. (1.99970) CR ( 1) N 2 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 6. (1.99615) LP ( 1) C 1 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 7. (1.98713) LP ( 1) N 2 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 8. (0.01316) RY*( 1) C 1 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 9. (0.00006) RY*( 2) C 1 s( 49.25%)p 0.80( 39.51%)d 0.23( 11.23%) 10. (0.00001) RY*( 3) C 1 s( 7.82%)p 0.49( 3.79%)d11.30( 88.39%) 11. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) C 1 s( 99.97%)p 0.00( 0.01%)d 0.00( 0.02%) 13. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 15. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 16. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 18. (0.00405) RY*( 1) N 2 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 19. (0.00006) RY*( 2) N 2 s( 49.48%)p 0.86( 42.62%)d 0.16( 7.89%) 20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) N 2 s( 98.85%)p 0.01( 0.98%)d 0.00( 0.17%) 23. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.31%)d99.99( 99.69%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.31%)d99.99( 99.69%) 26. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) N 2 s( 0.48%)p43.44( 20.74%)d99.99( 78.78%) 28. (0.00000) BD*( 1) C 1 - N 2 ( 62.39%) 0.7899* C 1 s( 35.31%)p 1.83( 64.61%)d 0.00( 0.08%) ( 37.61%) -0.6133* N 2 s( 50.39%)p 0.97( 49.10%)d 0.01( 0.51%) 29. (0.00000) BD*( 2) C 1 - N 2 ( 62.89%) 0.7930* C 1 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) ( 37.11%) -0.6092* N 2 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 30. (0.00000) BD*( 3) C 1 - N 2 ( 62.89%) 0.7930* C 1 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) ( 37.11%) -0.6092* N 2 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 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) C 1 - N 2 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) C 1 - N 2 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 1) C 1 -- -- 180.0 0.0 -- -- -- -- 7. LP ( 1) N 2 -- -- 0.0 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) C 1 - N 2 / 8. RY*( 1) C 1 1.09 1.62 0.038 4. CR ( 1) C 1 / 18. RY*( 1) N 2 2.39 11.17 0.146 5. CR ( 1) N 2 / 8. RY*( 1) C 1 5.44 14.68 0.253 6. LP ( 1) C 1 / 18. RY*( 1) N 2 4.89 1.58 0.078 7. LP ( 1) N 2 / 8. RY*( 1) C 1 11.97 1.13 0.104 7. LP ( 1) N 2 / 22. RY*( 5) N 2 0.60 3.77 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CN) 1. BD ( 1) C 1 - N 2 2.00000 -0.70381 8(g) 2. BD ( 2) C 1 - N 2 2.00000 -0.01696 3. BD ( 3) C 1 - N 2 2.00000 -0.01696 4. CR ( 1) C 1 1.99967 -9.70217 18(v) 5. CR ( 1) N 2 1.99970 -13.76822 8(v) 6. LP ( 1) C 1 1.99615 -0.11375 18(v) 7. LP ( 1) N 2 1.98713 -0.21568 8(v),22(g) 8. RY*( 1) C 1 0.01316 0.91597 9. RY*( 2) C 1 0.00006 1.22581 10. RY*( 3) C 1 0.00001 2.63962 11. RY*( 4) C 1 0.00000 0.85339 12. RY*( 5) C 1 0.00000 4.16436 13. RY*( 6) C 1 0.00000 2.09416 14. RY*( 7) C 1 0.00000 2.61701 15. RY*( 8) C 1 0.00000 2.61701 16. RY*( 9) C 1 0.00000 2.09416 17. RY*( 10) C 1 0.00000 0.85339 18. RY*( 1) N 2 0.00405 1.46337 19. RY*( 2) N 2 0.00006 1.38847 20. RY*( 3) N 2 0.00000 1.04383 21. RY*( 4) N 2 0.00000 1.04383 22. RY*( 5) N 2 0.00000 3.55672 23. RY*( 6) N 2 0.00000 2.04901 24. RY*( 7) N 2 0.00000 2.13210 25. RY*( 8) N 2 0.00000 2.13210 26. RY*( 9) N 2 0.00000 2.04901 27. RY*( 10) N 2 0.00000 2.62839 28. BD*( 1) C 1 - N 2 0.00000 1.18792 29. BD*( 2) C 1 - N 2 0.00000 0.39934 30. BD*( 3) C 1 - N 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 --- -0.0010 -0.0010 -0.0006 6.5442 6.5442 2139.1352 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0455904 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 -- 2139.1352 Red. masses -- 12.8481 Frc consts -- 34.6391 IR Inten -- 7.7521 Atom AN X Y Z 1 6 0.00 0.00 0.76 2 7 0.00 0.00 -0.65 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Molecular mass: 26.00307 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 32.35556 32.35556 X 0.00000 0.99977 -0.02147 Y 0.00000 0.02147 0.99977 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 2.67694 Rotational constant (GHZ): 55.778403 Zero-point vibrational energy 12794.9 (Joules/Mol) 3.05805 (Kcal/Mol) Vibrational temperatures: 3077.73 (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 4.539 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 0.332845D+07 6.522242 15.018016 Total V=0 0.580501D+09 8.763803 20.179402 Vib (Bot) 0.573393D-02 -2.241547 -5.161353 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 0.111377D+03 2.046797 4.712923 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028757 0.000000669 0.000000000 2 7 -0.000028757 -0.000000669 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028757 RMS 0.000016607 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028765 RMS 0.000028765 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 1.11905 ITU= 0 Eigenvalues --- 1.11905 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001818 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.23761 -0.00003 0.00000 -0.00003 -0.00003 2.23758 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000013 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-3.696898D-10 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-148|Freq|RB3LYP|6-31G(d,p)|C1N1(1-)|SK7317| 23-Feb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-31G(d,p) Freq||CN Optimisation||-1,1|C,-4.8488520732,0.2029534646,0. |N,-3.6650797468,0.2304830554,0.||Version=EM64W-G09RevD.01|State=1-SG| HF=-92.8245315|RMSD=1.595e-010|RMSF=1.661e-005|ZeroPoint=0.0048733|The rmal=0.0072341|Dipole=0.2059376,0.0047892,0.|DipoleDeriv=-0.2349713,0. 00741,0.,0.00741,-0.5534271,0.,0.,0.,-0.5535995,-0.7650287,-0.00741,0. ,-0.00741,-0.4465729,0.,0.,0.,-0.4464005|Polar=19.899286,0.2405896,9.5 595282,0.,0.,9.5539331|PG=C*V [C*(C1N1)]|NImag=0||1.11844087,0.0260100 1,0.00061536,0.,0.,0.00001047,-1.11844087,-0.02601001,0.,1.11844087,-0 .02601001,-0.00061536,0.,0.02601001,0.00061536,0.,0.,-0.00001047,0.,0. ,0.00001047||-0.00002876,-0.00000067,0.,0.00002876,0.00000067,0.|||@ HONESTY IN A LAWYER IS LIKE A HEN'S HIND LEGS. -- MAGNUS OLESON, LAKE WOBEGON PATRIARCH, C.1875 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 Fri Feb 23 10:04:07 2018.