Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5288. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Feb-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\af2115\Molecular modelling lab\CN-_test_1.chk 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C -3.06502 1.87306 0. N -1.94448 1.91025 0. Add virtual bond connecting atoms N2 and C1 Dist= 2.12D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1212 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 -3.065015 1.873065 0.000000 2 7 0 -1.944481 1.910247 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 -0.603697 2 7 0 0.000000 0.000000 0.517454 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 62.2170187 62.2170187 Standard basis: 6-31G(d,p) (6D, 7F) There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 19.8237764138 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= 1.09D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 ExpMin= 1.69D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=994323. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -92.8154351024 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0037 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -13.98847 -9.84597 -0.58208 -0.09350 -0.02756 Alpha occ. eigenvalues -- -0.02756 0.02248 Alpha virt. eigenvalues -- 0.37885 0.37885 0.59286 0.84260 0.84260 Alpha virt. eigenvalues -- 0.87996 0.94646 1.07510 1.07510 1.22242 Alpha virt. eigenvalues -- 1.59551 1.84686 1.84686 1.93604 1.93604 Alpha virt. eigenvalues -- 2.32015 2.32015 2.75920 2.96839 2.96839 Alpha virt. eigenvalues -- 3.31689 3.99935 4.31715 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -13.98847 -9.84597 -0.58208 -0.09350 -0.02756 1 1 C 1S 0.00013 0.99247 -0.14802 0.14720 0.00000 2 2S 0.00001 0.04918 0.26261 -0.26556 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.35184 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00072 0.00274 0.22726 0.02680 0.00000 6 3S -0.00206 -0.00395 0.11674 -0.30728 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.21564 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.00104 -0.00011 -0.00352 0.10457 0.00000 10 4XX 0.00013 -0.01061 -0.01958 0.00688 0.00000 11 4YY 0.00013 -0.01061 -0.01958 0.00688 0.00000 12 4ZZ -0.00097 -0.00873 0.01878 0.02600 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.03213 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.99270 -0.00097 -0.18996 -0.12614 0.00000 17 2S 0.03495 -0.00042 0.37168 0.25144 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.46417 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ -0.00172 0.00049 -0.19695 0.38869 0.00000 21 3S 0.00542 -0.00046 0.32920 0.45856 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.31185 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00083 0.00155 -0.03350 0.26327 0.00000 25 4XX -0.00844 -0.00025 -0.01481 -0.00202 0.00000 26 4YY -0.00844 -0.00025 -0.01481 -0.00202 0.00000 27 4ZZ -0.00729 -0.00059 0.00924 -0.04359 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02822 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O V V V Eigenvalues -- -0.02756 0.02248 0.37885 0.37885 0.59286 1 1 C 1S 0.00000 -0.09684 0.00000 0.00000 0.04589 2 2S 0.00000 0.12806 0.00000 0.00000 0.07585 3 2PX 0.00000 0.00000 0.39948 0.00000 0.00000 4 2PY 0.35184 0.00000 0.00000 0.39948 0.00000 5 2PZ 0.00000 -0.44167 0.00000 0.00000 0.00909 6 3S 0.00000 0.64090 0.00000 0.00000 -3.67203 7 3PX 0.00000 0.00000 0.79828 0.00000 0.00000 8 3PY 0.21564 0.00000 0.00000 0.79828 0.00000 9 3PZ 0.00000 -0.21008 0.00000 0.00000 -2.74705 10 4XX 0.00000 -0.00064 0.00000 0.00000 0.01589 11 4YY 0.00000 -0.00064 0.00000 0.00000 0.01589 12 4ZZ 0.00000 -0.03236 0.00000 0.00000 -0.01252 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01324 0.00000 0.00000 15 4YZ 0.03213 0.00000 0.00000 -0.01324 0.00000 16 2 N 1S 0.00000 -0.00187 0.00000 0.00000 -0.11649 17 2S 0.00000 -0.01557 0.00000 0.00000 0.15518 18 2PX 0.00000 0.00000 -0.40613 0.00000 0.00000 19 2PY 0.46417 0.00000 0.00000 -0.40613 0.00000 20 2PZ 0.00000 0.34630 0.00000 0.00000 -0.03492 21 3S 0.00000 0.10652 0.00000 0.00000 3.82613 22 3PX 0.00000 0.00000 -0.66667 0.00000 0.00000 23 3PY 0.31185 0.00000 0.00000 -0.66667 0.00000 24 3PZ 0.00000 0.23325 0.00000 0.00000 -1.65383 25 4XX 0.00000 0.00077 0.00000 0.00000 -0.04188 26 4YY 0.00000 0.00077 0.00000 0.00000 -0.04188 27 4ZZ 0.00000 -0.02199 0.00000 0.00000 0.05279 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.00716 0.00000 0.00000 30 4YZ -0.02822 0.00000 0.00000 -0.00716 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.84260 0.84260 0.87996 0.94646 1.07510 1 1 C 1S 0.00000 0.00000 0.05102 -0.01366 0.00000 2 2S 0.00000 0.00000 -0.47091 1.31925 0.00000 3 2PX -0.99348 0.00000 0.00000 0.00000 0.38884 4 2PY 0.00000 -0.99348 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.73248 -0.03680 0.00000 6 3S 0.00000 0.00000 1.82642 -0.53163 0.00000 7 3PX 0.99359 0.00000 0.00000 0.00000 -0.84223 8 3PY 0.00000 0.99359 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.17942 0.21432 0.00000 10 4XX 0.00000 0.00000 -0.07447 0.07905 0.00000 11 4YY 0.00000 0.00000 -0.07447 0.07905 0.00000 12 4ZZ 0.00000 0.00000 -0.02127 0.16231 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.03819 0.00000 0.00000 0.00000 -0.08690 15 4YZ 0.00000 -0.03819 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.04467 0.03614 0.00000 17 2S 0.00000 0.00000 -0.24126 -0.01737 0.00000 18 2PX -0.23855 0.00000 0.00000 0.00000 -0.95870 19 2PY 0.00000 -0.23855 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.41904 -0.32572 0.00000 21 3S 0.00000 0.00000 -0.68538 -0.48654 0.00000 22 3PX 0.16344 0.00000 0.00000 0.00000 1.33461 23 3PY 0.00000 0.16344 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 1.31370 1.17185 0.00000 25 4XX 0.00000 0.00000 -0.05638 -0.02717 0.00000 26 4YY 0.00000 0.00000 -0.05638 -0.02717 0.00000 27 4ZZ 0.00000 0.00000 -0.07430 0.00518 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.08724 0.00000 0.00000 0.00000 -0.01159 30 4YZ 0.00000 0.08724 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 1.07510 1.22242 1.59551 1.84686 1.84686 1 1 C 1S 0.00000 0.06237 -0.05365 0.00000 0.00000 2 2S 0.00000 -0.38395 0.37862 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.38884 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.75404 0.21294 0.00000 0.00000 6 3S 0.00000 -1.56850 -4.91460 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.84223 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.56693 -2.61136 0.00000 0.00000 10 4XX 0.00000 -0.10117 0.15815 0.57020 0.00000 11 4YY 0.00000 -0.10117 0.15815 -0.57020 0.00000 12 4ZZ 0.00000 0.21511 -0.26191 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.65841 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.08690 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 -0.08968 -0.04742 0.00000 0.00000 17 2S 0.00000 -0.52471 -1.71586 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.95870 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.65584 0.34097 0.00000 0.00000 21 3S 0.00000 2.65997 6.52689 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 1.33461 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 -0.73381 -2.40907 0.00000 0.00000 25 4XX 0.00000 -0.05070 -0.25444 0.56398 0.00000 26 4YY 0.00000 -0.05070 -0.25444 -0.56398 0.00000 27 4ZZ 0.00000 -0.41278 -0.12895 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.65123 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.01159 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 1.93604 1.93604 2.32015 2.32015 2.75920 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.14157 2 2S 0.00000 0.00000 0.00000 0.00000 -0.19838 3 2PX 0.00000 -0.28121 0.00000 0.00000 0.00000 4 2PY -0.28121 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.18245 6 3S 0.00000 0.00000 0.00000 0.00000 -0.78907 7 3PX 0.00000 0.10426 0.00000 0.00000 0.00000 8 3PY 0.10426 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.17031 10 4XX 0.00000 0.00000 -0.66793 0.00000 -0.61483 11 4YY 0.00000 0.00000 0.66793 0.00000 -0.61483 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.70105 13 4XY 0.00000 0.00000 0.00000 -0.77126 0.00000 14 4XZ 0.00000 0.60794 0.00000 0.00000 0.00000 15 4YZ 0.60794 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 -0.08528 17 2S 0.00000 0.00000 0.00000 0.00000 -0.81662 18 2PX 0.00000 -0.23961 0.00000 0.00000 0.00000 19 2PY -0.23961 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.47809 21 3S 0.00000 0.00000 0.00000 0.00000 1.81522 22 3PX 0.00000 0.03238 0.00000 0.00000 0.00000 23 3PY 0.03238 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -1.15807 25 4XX 0.00000 0.00000 0.67319 0.00000 -0.50845 26 4YY 0.00000 0.00000 -0.67319 0.00000 -0.50845 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.56942 28 4XY 0.00000 0.00000 0.00000 0.77733 0.00000 29 4XZ 0.00000 -0.59730 0.00000 0.00000 0.00000 30 4YZ -0.59730 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 2.96839 2.96839 3.31689 3.99935 4.31715 1 1 C 1S 0.00000 0.00000 -0.06325 -0.03885 -0.44267 2 2S 0.00000 0.00000 -1.43831 0.85109 3.00022 3 2PX 0.36286 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.36286 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.50888 0.30642 -0.40317 6 3S 0.00000 0.00000 -2.03658 -2.38970 1.23885 7 3PX 0.31887 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.31887 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.00690 -1.25391 0.27304 10 4XX 0.00000 0.00000 0.52638 -0.24642 -1.63260 11 4YY 0.00000 0.00000 0.52638 -0.24642 -1.63260 12 4ZZ 0.00000 0.00000 -1.10298 -0.23517 -2.12656 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 1.08373 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 1.08373 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 -0.02287 -0.47568 0.12370 17 2S 0.00000 0.00000 0.31231 1.00737 0.22488 18 2PX -0.22161 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.22161 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -1.08443 0.25505 -0.47852 21 3S 0.00000 0.00000 2.84380 4.43616 -1.07634 22 3PX -0.44504 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.44504 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.49690 -1.14787 0.17367 25 4XX 0.00000 0.00000 -0.58059 -1.49235 0.29532 26 4YY 0.00000 0.00000 -0.58059 -1.49235 0.29532 27 4ZZ 0.00000 0.00000 1.43360 -1.57762 0.44084 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 1.09371 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 1.09371 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.07590 2 2S -0.08311 0.31661 3 2PX 0.00000 0.00000 0.24759 4 2PY 0.00000 0.00000 0.00000 0.24759 5 2PZ 0.03160 -0.00772 0.00000 0.00000 0.49488 6 3S -0.25700 0.38828 0.00000 0.00000 -0.52955 7 3PX 0.00000 0.00000 0.15174 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.15174 0.00000 9 3PZ 0.07229 -0.11121 0.00000 0.00000 0.18958 10 4XX -0.01312 -0.01515 0.00000 0.00000 -0.00803 11 4YY -0.01312 -0.01515 0.00000 0.00000 -0.00803 12 4ZZ -0.00897 -0.01309 0.00000 0.00000 0.03846 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.02261 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.02261 0.00000 16 2 N 1S 0.01781 -0.03334 0.00000 0.00000 -0.09288 17 2S -0.03380 0.05764 0.00000 0.00000 0.19612 18 2PX 0.00000 0.00000 0.32663 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.32663 0.00000 20 2PZ 0.10663 -0.22114 0.00000 0.00000 -0.37458 21 3S 0.01599 -0.04341 0.00000 0.00000 0.08010 22 3PX 0.00000 0.00000 0.21944 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21944 0.00000 24 3PZ 0.04533 -0.09753 0.00000 0.00000 -0.20714 25 4XX 0.00315 -0.00653 0.00000 0.00000 -0.00751 26 4YY 0.00315 -0.00653 0.00000 0.00000 -0.00751 27 4ZZ -0.01248 0.02231 0.00000 0.00000 0.02130 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.01986 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.01986 0.00000 6 7 8 9 10 6 3S 1.03764 7 3PX 0.00000 0.09300 8 3PY 0.00000 0.00000 0.09300 9 3PZ -0.33436 0.00000 0.00000 0.11016 10 4XX -0.00954 0.00000 0.00000 0.00185 0.00109 11 4YY -0.00954 0.00000 0.00000 0.00185 0.00109 12 4ZZ -0.05299 0.00000 0.00000 0.01890 -0.00015 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.01386 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.01386 0.00000 0.00000 16 2 N 1S 0.02668 0.00000 0.00000 -0.02632 0.00599 17 2S -0.08784 0.00000 0.00000 0.05644 -0.01106 18 2PX 0.00000 0.20019 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.20019 0.00000 0.00000 20 2PZ 0.15903 0.00000 0.00000 -0.06282 0.01261 21 3S -0.06842 0.00000 0.00000 0.04882 -0.00670 22 3PX 0.00000 0.13449 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.13449 0.00000 0.00000 24 3PZ 0.12935 0.00000 0.00000 -0.04271 0.00461 25 4XX -0.00119 0.00000 0.00000 -0.00062 0.00055 26 4YY -0.00119 0.00000 0.00000 -0.00062 0.00055 27 4ZZ 0.00079 0.00000 0.00000 0.00007 -0.00092 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.01217 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.01217 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00109 12 4ZZ -0.00015 0.00430 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00207 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00207 16 2 N 1S 0.00599 -0.01549 0.00000 0.00000 0.00000 17 2S -0.01106 0.02798 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.02983 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.02983 20 2PZ 0.01261 -0.00960 0.00000 0.00000 0.00000 21 3S -0.00670 0.02931 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.02004 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.02004 24 3PZ 0.00461 -0.00269 0.00000 0.00000 0.00000 25 4XX 0.00055 -0.00069 0.00000 0.00000 0.00000 26 4YY 0.00055 -0.00069 0.00000 0.00000 0.00000 27 4ZZ -0.00092 -0.00047 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 -0.00181 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00181 16 17 18 19 20 16 2 N 1S 2.07491 17 2S -0.13519 0.40567 18 2PX 0.00000 0.00000 0.43090 19 2PY 0.00000 0.00000 0.00000 0.43090 20 2PZ -0.02795 0.03816 0.00000 0.00000 0.61959 21 3S -0.23039 0.47238 0.00000 0.00000 0.30057 22 3PX 0.00000 0.00000 0.28950 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.28950 0.00000 24 3PZ -0.05622 0.10017 0.00000 0.00000 0.37941 25 4XX -0.01062 -0.01264 0.00000 0.00000 0.00483 26 4YY -0.01062 -0.01264 0.00000 0.00000 0.00483 27 4ZZ -0.00690 -0.01487 0.00000 0.00000 -0.05273 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.02620 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.02620 0.00000 21 22 23 24 25 21 3S 0.66006 22 3PX 0.00000 0.19450 23 3PY 0.00000 0.00000 0.19450 24 3PZ 0.26907 0.00000 0.00000 0.24968 25 4XX -0.01153 0.00000 0.00000 0.00030 0.00059 26 4YY -0.01153 0.00000 0.00000 0.00030 0.00059 27 4ZZ -0.03865 0.00000 0.00000 -0.03382 -0.00001 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.01760 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.01760 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00059 27 4ZZ -0.00001 0.00504 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00159 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00159 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.07590 2 2S -0.01821 0.31661 3 2PX 0.00000 0.00000 0.24759 4 2PY 0.00000 0.00000 0.00000 0.24759 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.49488 6 3S -0.04735 0.31539 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.08646 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.08646 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10801 10 4XX -0.00104 -0.01076 0.00000 0.00000 0.00000 11 4YY -0.00104 -0.01076 0.00000 0.00000 0.00000 12 4ZZ -0.00071 -0.00930 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 -0.00129 0.00000 0.00000 -0.00691 17 2S -0.00096 0.01556 0.00000 0.00000 0.07379 18 2PX 0.00000 0.00000 0.05204 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.05204 0.00000 20 2PZ -0.00628 0.06897 0.00000 0.00000 0.13319 21 3S 0.00139 -0.01955 0.00000 0.00000 0.02553 22 3PX 0.00000 0.00000 0.07168 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07168 0.00000 24 3PZ -0.00734 0.06015 0.00000 0.00000 0.02787 25 4XX 0.00001 -0.00114 0.00000 0.00000 -0.00173 26 4YY 0.00001 -0.00114 0.00000 0.00000 -0.00173 27 4ZZ -0.00177 0.01044 0.00000 0.00000 0.00989 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00618 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00618 0.00000 6 7 8 9 10 6 3S 1.03764 7 3PX 0.00000 0.09300 8 3PY 0.00000 0.00000 0.09300 9 3PZ 0.00000 0.00000 0.00000 0.11016 10 4XX -0.00601 0.00000 0.00000 0.00000 0.00109 11 4YY -0.00601 0.00000 0.00000 0.00000 0.00036 12 4ZZ -0.03338 0.00000 0.00000 0.00000 -0.00005 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 0.00187 0.00000 0.00000 -0.00312 0.00001 17 2S -0.03344 0.00000 0.00000 0.03027 -0.00125 18 2PX 0.00000 0.04604 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.04604 0.00000 0.00000 20 2PZ -0.03183 0.00000 0.00000 0.00380 -0.00187 21 3S -0.04444 0.00000 0.00000 0.03073 -0.00212 22 3PX 0.00000 0.08679 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.08679 0.00000 0.00000 24 3PZ -0.07264 0.00000 0.00000 -0.00431 -0.00224 25 4XX -0.00040 0.00000 0.00000 -0.00030 0.00009 26 4YY -0.00040 0.00000 0.00000 -0.00030 0.00003 27 4ZZ 0.00034 0.00000 0.00000 0.00003 -0.00023 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00215 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00215 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00109 12 4ZZ -0.00005 0.00430 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00207 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00207 16 2 N 1S 0.00001 -0.00173 0.00000 0.00000 0.00000 17 2S -0.00125 0.01275 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00823 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00823 20 2PZ -0.00187 0.00421 0.00000 0.00000 0.00000 21 3S -0.00212 0.01295 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00448 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00448 24 3PZ -0.00224 0.00114 0.00000 0.00000 0.00000 25 4XX 0.00003 -0.00018 0.00000 0.00000 0.00000 26 4YY 0.00009 -0.00018 0.00000 0.00000 0.00000 27 4ZZ -0.00023 -0.00023 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 0.00078 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00078 16 17 18 19 20 16 2 N 1S 2.07491 17 2S -0.03004 0.40567 18 2PX 0.00000 0.00000 0.43090 19 2PY 0.00000 0.00000 0.00000 0.43090 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.61959 21 3S -0.03960 0.36634 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.15034 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.15034 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.19702 25 4XX -0.00054 -0.00804 0.00000 0.00000 0.00000 26 4YY -0.00054 -0.00804 0.00000 0.00000 0.00000 27 4ZZ -0.00035 -0.00946 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 0.66006 22 3PX 0.00000 0.19450 23 3PY 0.00000 0.00000 0.19450 24 3PZ 0.00000 0.00000 0.00000 0.24968 25 4XX -0.00773 0.00000 0.00000 0.00000 0.00059 26 4YY -0.00773 0.00000 0.00000 0.00000 0.00020 27 4ZZ -0.02591 0.00000 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 26 27 28 29 30 26 4YY 0.00059 27 4ZZ 0.00000 0.00504 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00159 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00159 Gross orbital populations: 1 1 1 C 1S 1.99262 2 2S 0.71497 3 2PX 0.46395 4 2PY 0.46395 5 2PZ 0.86280 6 3S 1.07932 7 3PX 0.31445 8 3PY 0.31445 9 3PZ 0.27497 10 4XX -0.02398 11 4YY -0.02398 12 4ZZ -0.01045 13 4XY 0.00000 14 4XZ 0.01555 15 4YZ 0.01555 16 2 N 1S 1.99270 17 2S 0.81190 18 2PX 0.68755 19 2PY 0.68755 20 2PZ 0.98495 21 3S 0.94781 22 3PX 0.50779 23 3PY 0.50779 24 3PZ 0.44707 25 4XX -0.01912 26 4YY -0.01912 27 4ZZ -0.01245 28 4XY 0.00000 29 4XZ 0.01071 30 4YZ 0.01071 Condensed to atoms (all electrons): 1 2 1 C 5.631007 0.823160 2 N 0.823160 6.722673 Mulliken charges: 1 1 C -0.454167 2 N -0.545833 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.454167 2 N -0.545833 Electronic spatial extent (au): = 46.3016 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.5924 Tot= 0.5924 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.6655 YY= -12.6655 ZZ= -17.4403 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5916 YY= 1.5916 ZZ= -3.1832 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 4.8198 XYY= 0.0000 XXY= 0.0000 XXZ= 0.9521 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.9521 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.3575 YYYY= -12.3575 ZZZZ= -47.7139 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.1192 XXZZ= -9.1767 YYZZ= -9.1767 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.982377641376D+01 E-N=-2.613526316437D+02 KE= 9.247096392902D+01 Symmetry A1 KE= 8.703176290109D+01 Symmetry A2 KE= 2.002720678866D-34 Symmetry B1 KE= 2.719600513966D+00 Symmetry B2 KE= 2.719600513966D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -13.988475 21.958065 2 O -9.845966 15.873957 3 O -0.582078 2.339160 4 O -0.093495 1.915082 5 O -0.027558 1.359800 6 O -0.027558 1.359800 7 O 0.022483 1.429618 8 V 0.378850 1.386571 9 V 0.378850 1.386571 10 V 0.592858 1.038978 11 V 0.842602 2.068734 12 V 0.842602 2.068734 13 V 0.879959 2.062790 14 V 0.946455 1.748406 15 V 1.075098 2.858877 16 V 1.075098 2.858877 17 V 1.222421 3.208930 18 V 1.595507 2.897263 19 V 1.846861 2.595468 20 V 1.846861 2.595468 21 V 1.936038 2.926852 22 V 1.936038 2.926852 23 V 2.320146 3.085983 24 V 2.320146 3.085983 25 V 2.759205 4.035050 26 V 2.968391 3.931785 27 V 2.968391 3.931785 28 V 3.316889 6.011130 29 V 3.999352 9.648894 30 V 4.317154 9.780726 Total kinetic energy from orbitals= 9.247096392902D+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: Title Card Required Storage needed: 2904 in NPA, 3709 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99957 -9.65098 2 C 1 S Val( 2S) 1.53231 -0.02108 3 C 1 S Ryd( 3S) 0.03120 1.04247 4 C 1 S Ryd( 4S) 0.00003 4.20979 5 C 1 px Val( 2p) 0.74485 0.26250 6 C 1 px Ryd( 3p) 0.00003 0.85054 7 C 1 py Val( 2p) 0.74485 0.26250 8 C 1 py Ryd( 3p) 0.00003 0.85054 9 C 1 pz Val( 2p) 1.17852 0.36602 10 C 1 pz Ryd( 3p) 0.01919 0.88221 11 C 1 dxy Ryd( 3d) 0.00000 2.12063 12 C 1 dxz Ryd( 3d) 0.00133 2.70943 13 C 1 dyz Ryd( 3d) 0.00133 2.70943 14 C 1 dx2y2 Ryd( 3d) 0.00000 2.12063 15 C 1 dz2 Ryd( 3d) 0.00099 3.03069 16 N 2 S Cor( 1S) 1.99965 -13.71660 17 N 2 S Val( 2S) 1.57086 -0.29034 18 N 2 S Ryd( 3S) 0.01288 1.59183 19 N 2 S Ryd( 4S) 0.00000 3.69563 20 N 2 px Val( 2p) 1.24915 0.14669 21 N 2 px Ryd( 3p) 0.00000 1.04544 22 N 2 py Val( 2p) 1.24915 0.14669 23 N 2 py Ryd( 3p) 0.00000 1.04544 24 N 2 pz Val( 2p) 1.63913 0.07781 25 N 2 pz Ryd( 3p) 0.00536 1.09897 26 N 2 dxy Ryd( 3d) 0.00000 2.04638 27 N 2 dxz Ryd( 3d) 0.00465 2.15882 28 N 2 dyz Ryd( 3d) 0.00465 2.15882 29 N 2 dx2y2 Ryd( 3d) 0.00000 2.04638 30 N 2 dz2 Ryd( 3d) 0.01031 2.82585 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.25422 1.99957 4.20053 0.05412 6.25422 N 2 -0.74578 1.99965 5.70829 0.03785 7.74578 ======================================================================= * Total * -1.00000 3.99922 9.90881 0.09197 14.00000 Natural Population -------------------------------------------------------- Core 3.99922 ( 99.9805% of 4) Valence 9.90881 ( 99.0881% of 10) Natural Minimal Basis 13.90803 ( 99.3431% of 14) Natural Rydberg Basis 0.09197 ( 0.6569% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.53)2p( 2.67)3S( 0.03)3p( 0.02) N 2 [core]2S( 1.57)2p( 4.14)3S( 0.01)3p( 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 13.97833 0.02167 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99922 ( 99.980% of 4) Valence Lewis 9.97912 ( 99.791% of 10) ================== ============================ Total Lewis 13.97833 ( 99.845% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.02166 ( 0.155% of 14) ================== ============================ Total non-Lewis 0.02167 ( 0.155% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) C 1 - N 2 ( 37.55%) 0.6128* C 1 s( 37.96%)p 1.63( 61.95%)d 0.00( 0.08%) 0.0000 0.5938 -0.1646 0.0026 0.0000 0.0000 0.0000 0.0000 0.7810 0.0977 0.0000 0.0000 0.0000 0.0000 0.0290 ( 62.45%) 0.7903* N 2 s( 55.61%)p 0.79( 43.80%)d 0.01( 0.59%) 0.0000 0.7427 -0.0676 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.6603 -0.0441 0.0000 0.0000 0.0000 0.0000 0.0768 2. (2.00000) BD ( 2) C 1 - N 2 ( 37.31%) 0.6108* C 1 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0422 0.0000 0.0000 0.0000 ( 62.69%) 0.7918* N 2 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0609 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) C 1 - N 2 ( 37.31%) 0.6108* C 1 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0058 0.0000 0.0000 0.0000 0.0000 0.0422 0.0000 0.0000 ( 62.69%) 0.7918* N 2 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0609 0.0000 0.0000 4. (1.99957) 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 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99964) 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 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99498) LP ( 1) C 1 s( 63.73%)p 0.57( 36.25%)d 0.00( 0.02%) -0.0003 0.7970 0.0454 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.6008 0.0392 0.0000 0.0000 0.0000 0.0000 -0.0125 7. (1.98414) LP ( 1) N 2 s( 44.67%)p 1.24( 55.22%)d 0.00( 0.11%) -0.0005 0.6667 0.0473 0.0003 0.0000 0.0000 0.0000 0.0000 0.7427 -0.0237 0.0000 0.0000 0.0000 0.0000 -0.0332 8. (0.01620) RY*( 1) C 1 s( 42.69%)p 1.34( 57.14%)d 0.00( 0.17%) 0.0000 0.1089 0.6431 0.0375 0.0000 0.0000 0.0000 0.0000 0.1439 -0.7421 0.0000 0.0000 0.0000 0.0000 0.0414 9. (0.00008) RY*( 2) C 1 s( 51.31%)p 0.83( 42.42%)d 0.12( 6.27%) 10. (0.00002) RY*( 3) C 1 s( 4.41%)p 0.50( 2.22%)d21.17( 93.37%) 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( 99.89%)p 0.00( 0.02%)d 0.00( 0.09%) 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( 0.18%)d99.99( 99.82%) 15. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 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. (0.00528) RY*( 1) N 2 s( 51.39%)p 0.67( 34.62%)d 0.27( 13.99%) 0.0000 0.0553 0.7146 -0.0129 0.0000 0.0000 0.0000 0.0000 -0.0933 0.5810 0.0000 0.0000 0.0000 0.0000 -0.3740 19. (0.00008) RY*( 2) N 2 s( 48.52%)p 0.88( 42.90%)d 0.18( 8.58%) 20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%) 21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*( 5) N 2 s( 99.15%)p 0.01( 0.72%)d 0.00( 0.13%) 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( 0.37%)d99.99( 99.63%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 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( 0.65%)p34.91( 22.75%)d99.99( 76.60%) 28. (0.00000) BD*( 1) C 1 - N 2 ( 62.45%) 0.7903* C 1 s( 37.96%)p 1.63( 61.95%)d 0.00( 0.08%) ( 37.55%) -0.6128* N 2 s( 55.61%)p 0.79( 43.80%)d 0.01( 0.59%) 29. (0.00000) BD*( 2) C 1 - N 2 ( 62.69%) 0.7918* C 1 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) ( 37.31%) -0.6108* N 2 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 30. (0.00000) BD*( 3) C 1 - N 2 ( 62.69%) 0.7918* C 1 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) ( 37.31%) -0.6108* N 2 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 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 1.29 1.73 0.042 4. CR ( 1) C 1 / 18. RY*( 1) N 2 3.01 11.14 0.164 5. CR ( 1) N 2 / 8. RY*( 1) C 1 6.34 14.66 0.273 6. LP ( 1) C 1 / 18. RY*( 1) N 2 6.45 1.59 0.091 7. LP ( 1) N 2 / 8. RY*( 1) C 1 14.65 1.14 0.115 7. LP ( 1) N 2 / 22. RY*( 5) N 2 0.79 3.83 0.049 7. LP ( 1) N 2 / 28. BD*( 1) C 1 - N 2 0.72 1.55 0.030 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 -0.79461 8(g) 2. BD ( 2) C 1 - N 2 2.00000 -0.02756 3. BD ( 3) C 1 - N 2 2.00000 -0.02756 4. CR ( 1) C 1 1.99957 -9.65148 18(v) 5. CR ( 1) N 2 1.99964 -13.71782 8(v) 6. LP ( 1) C 1 1.99498 -0.10390 18(v) 7. LP ( 1) N 2 1.98414 -0.19839 8(v),22(g),28(g) 8. RY*( 1) C 1 0.01620 0.93956 9. RY*( 2) C 1 0.00008 1.11295 10. RY*( 3) C 1 0.00002 2.84548 11. RY*( 4) C 1 0.00000 0.85182 12. RY*( 5) C 1 0.00000 4.17148 13. RY*( 6) C 1 0.00000 2.12063 14. RY*( 7) C 1 0.00000 2.70467 15. RY*( 8) C 1 0.00000 2.70467 16. RY*( 9) C 1 0.00000 2.12063 17. RY*( 10) C 1 0.00000 0.85182 18. RY*( 1) N 2 0.00528 1.49053 19. RY*( 2) N 2 0.00008 1.38919 20. RY*( 3) N 2 0.00000 1.04550 21. RY*( 4) N 2 0.00000 1.04550 22. RY*( 5) N 2 0.00000 3.63482 23. RY*( 6) N 2 0.00000 2.04638 24. RY*( 7) N 2 0.00000 2.15830 25. RY*( 8) N 2 0.00000 2.15830 26. RY*( 9) N 2 0.00000 2.04638 27. RY*( 10) N 2 0.00000 2.67671 28. BD*( 1) C 1 - N 2 0.00000 1.34774 29. BD*( 2) C 1 - N 2 0.00000 0.44069 30. BD*( 3) C 1 - N 2 0.00000 0.44069 ------------------------------- Total Lewis 13.97833 ( 99.8452%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.02166 ( 0.1547%) ------------------------------- 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 -0.163735977 -0.005433172 0.000000000 2 7 0.163735977 0.005433172 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.163735977 RMS 0.094585040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.163826095 RMS 0.163826095 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 1.57002 ITU= 0 Eigenvalues --- 1.57002 RFO step: Lambda=-1.69124677D-02 EMin= 1.57002267D+00 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07299765 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 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11867 0.16383 0.00000 0.10323 0.10323 2.22190 Item Value Threshold Converged? Maximum Force 0.163826 0.000450 NO RMS Force 0.163826 0.000300 NO Maximum Displacement 0.051589 0.001800 NO RMS Displacement 0.072998 0.001200 NO Predicted change in Energy=-8.546355D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.092315 1.872159 0.000000 2 7 0 -1.917182 1.911153 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 -0.633112 2 7 0 0.000000 0.000000 0.542668 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 56.5698600 56.5698600 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 18.9027218752 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= 1.31D-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: "\\icnas2.cc.ic.ac.uk\af2115\Molecular modelling lab\CN-_test_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) ExpMin= 1.69D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=994323. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -92.8243913981 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0068 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 -0.018023949 -0.000598080 0.000000000 2 7 0.018023949 0.000598080 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.018023949 RMS 0.010411859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018033869 RMS 0.018033869 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.96D-03 DEPred=-8.55D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 5.0454D-01 3.0970D-01 Trust test= 1.05D+00 RLast= 1.03D-01 DXMaxT set to 3.10D-01 The second derivative matrix: R1 R1 1.41225 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 1.41225 RFO step: Lambda= 0.00000000D+00 EMin= 1.41224636D+00 Quartic linear search produced a step of 0.15282. Iteration 1 RMS(Cart)= 0.01115529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.93D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22190 0.01803 0.01578 0.00000 0.01578 2.23768 Item Value Threshold Converged? Maximum Force 0.018034 0.000450 NO RMS Force 0.018034 0.000300 NO Maximum Displacement 0.007884 0.001800 NO RMS Displacement 0.011155 0.001200 NO Predicted change in Energy=-1.087610D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.096487 1.872021 0.000000 2 7 0 -1.913010 1.911291 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 -0.637608 2 7 0 0.000000 0.000000 0.546521 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 55.7750197 55.7750197 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 18.7694548386 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: "\\icnas2.cc.ic.ac.uk\af2115\Molecular modelling lab\CN-_test_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) Keep R1 ints in memory in symmetry-blocked form, NReq=994323. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -92.8245315285 A.U. after 8 cycles NFock= 8 Conv=0.83D-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 0.000104640 0.000003472 0.000000000 2 7 -0.000104640 -0.000003472 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104640 RMS 0.000060447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000104697 RMS 0.000104697 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.40D-04 DEPred=-1.09D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-02 DXNew= 5.2086D-01 4.7328D-02 Trust test= 1.29D+00 RLast= 1.58D-02 DXMaxT set to 3.10D-01 The second derivative matrix: R1 R1 1.14976 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 1.14976 RFO step: Lambda= 0.00000000D+00 EMin= 1.14975931D+00 Quartic linear search produced a step of -0.00593. Iteration 1 RMS(Cart)= 0.00006617 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 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.23768 -0.00010 -0.00009 0.00000 -0.00009 2.23758 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.000047 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-4.763243D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1841 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.096487 1.872021 0.000000 2 7 0 -1.913010 1.911291 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 -0.637608 2 7 0 0.000000 0.000000 0.546521 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 55.7750197 55.7750197 ********************************************************************** 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 -- -14.00394 -9.86721 -0.56194 -0.10627 -0.01695 Alpha occ. eigenvalues -- -0.01695 0.01857 Alpha virt. eigenvalues -- 0.35433 0.35433 0.59206 0.84602 0.84602 Alpha virt. eigenvalues -- 0.88516 0.94032 1.06379 1.06379 1.13249 Alpha virt. eigenvalues -- 1.53878 1.86308 1.86308 1.88431 1.88431 Alpha virt. eigenvalues -- 2.28008 2.28008 2.66824 2.89713 2.89713 Alpha virt. eigenvalues -- 3.18388 3.94754 4.29906 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.00394 -9.86721 -0.56194 -0.10627 -0.01695 1 1 C 1S 0.00011 0.99260 -0.13966 0.15306 0.00000 2 2S 0.00028 0.04818 0.25901 -0.28975 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.34579 5 2PZ -0.00038 0.00225 0.21477 0.03686 0.00000 6 3S -0.00154 -0.00483 0.12166 -0.36242 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.22830 9 3PZ -0.00083 -0.00049 -0.00271 0.09610 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 0.25746 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 0.35875 0.00000 21 3S 0.00466 0.00053 0.35045 0.46753 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.32303 24 3PZ -0.00055 0.00100 -0.03883 0.23674 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 -- -0.01695 0.01857 0.35433 0.35433 0.59206 1 1 C 1S 0.00000 -0.09325 0.00000 0.00000 0.06067 2 2S 0.00000 0.11919 0.00000 0.00000 0.07050 3 2PX 0.34579 0.00000 0.00000 0.41688 0.00000 4 2PY 0.00000 0.00000 0.41688 0.00000 0.00000 5 2PZ 0.00000 -0.43958 0.00000 0.00000 0.00032 6 3S 0.00000 0.59239 0.00000 0.00000 -3.23977 7 3PX 0.22830 0.00000 0.00000 0.73653 0.00000 8 3PY 0.00000 0.00000 0.73653 0.00000 0.00000 9 3PZ 0.00000 -0.21629 0.00000 0.00000 -2.58722 10 4XX 0.00000 -0.00071 0.00000 0.00000 0.01183 11 4YY 0.00000 -0.00071 0.00000 0.00000 0.01183 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 0.17366 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 0.36802 0.00000 0.00000 -0.07304 21 3S 0.00000 0.14580 0.00000 0.00000 3.34750 22 3PX 0.32303 0.00000 0.00000 -0.61607 0.00000 23 3PY 0.00000 0.00000 -0.61607 0.00000 0.00000 24 3PZ 0.00000 0.24522 0.00000 0.00000 -1.60911 25 4XX 0.00000 -0.00151 0.00000 0.00000 -0.03450 26 4YY 0.00000 -0.00151 0.00000 0.00000 -0.03450 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 -- 0.84602 0.84602 0.88516 0.94032 1.06379 1 1 C 1S 0.00000 0.00000 0.04473 -0.01375 0.00000 2 2S 0.00000 0.00000 -0.66586 1.24436 0.00000 3 2PX 0.00000 -1.01603 0.00000 0.00000 0.00000 4 2PY -1.01603 0.00000 0.00000 0.00000 0.33263 5 2PZ 0.00000 0.00000 0.74457 0.13400 0.00000 6 3S 0.00000 0.00000 1.69528 -0.48021 0.00000 7 3PX 0.00000 1.04034 0.00000 0.00000 0.00000 8 3PY 1.04034 0.00000 0.00000 0.00000 -0.76080 9 3PZ 0.00000 0.00000 -0.26483 0.08374 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 0.72535 22 3PX 0.00000 0.20870 23 3PY 0.00000 0.00000 0.20870 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 0.73396 3 2PX 0.44371 4 2PY 0.44371 5 2PZ 0.83897 6 3S 1.06356 7 3PX 0.33209 8 3PY 0.33209 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 0.82230 18 2PX 0.67574 19 2PY 0.67574 20 2PZ 0.95240 21 3S 0.99979 22 3PX 0.52584 23 3PY 0.52584 24 3PZ 0.44820 25 4XX -0.01948 26 4YY -0.01948 27 4ZZ -0.01413 28 4XY 0.00000 29 4XZ 0.00931 30 4YZ 0.00931 Condensed to atoms (all electrons): 1 2 1 C 5.648272 0.767662 2 N 0.767662 6.816403 Mulliken charges: 1 1 C -0.415934 2 N -0.584066 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.415934 2 N -0.584066 Electronic spatial extent (au): = 48.4603 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.5235 Tot= 0.5235 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.8598 YY= -12.8598 ZZ= -17.7025 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6143 YY= 1.6143 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= 5.0372 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= -12.7039 YYYY= -12.7039 ZZZZ= -51.1818 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.2346 XXZZ= -9.7398 YYZZ= -9.7398 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.876945483861D+01 E-N=-2.589621273634D+02 KE= 9.215862129152D+01 Symmetry A1 KE= 8.682201411353D+01 Symmetry A2 KE= 1.885096092615D-34 Symmetry B1 KE= 2.668303588996D+00 Symmetry B2 KE= 2.668303588996D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.003938 21.962458 2 O -9.867212 15.880007 3 O -0.561937 2.211821 4 O -0.106266 1.902144 5 O -0.016949 1.334152 6 O -0.016949 1.334152 7 O 0.018566 1.454577 8 V 0.354334 1.420232 9 V 0.354334 1.420232 10 V 0.592056 1.093472 11 V 0.846016 2.098140 12 V 0.846016 2.098140 13 V 0.885156 2.094045 14 V 0.940317 1.728010 15 V 1.063789 2.829004 16 V 1.063789 2.829004 17 V 1.132487 3.342134 18 V 1.538783 2.688620 19 V 1.863077 2.609565 20 V 1.863077 2.609565 21 V 1.884313 2.836233 22 V 1.884313 2.836233 23 V 2.280084 3.049875 24 V 2.280084 3.049875 25 V 2.668244 3.914382 26 V 2.897133 3.820229 27 V 2.897133 3.820229 28 V 3.183878 5.432135 29 V 3.947542 9.571493 30 V 4.299064 9.748759 Total kinetic energy from orbitals= 9.215862129152D+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: Title Card Required Storage needed: 2904 in NPA, 3709 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99967 -9.70182 2 C 1 S Val( 2S) 1.56828 -0.05630 3 C 1 S Ryd( 3S) 0.02884 1.02282 4 C 1 S Ryd( 4S) 0.00003 4.22238 5 C 1 px Val( 2p) 0.74076 0.24317 6 C 1 px Ryd( 3p) 0.00013 0.85084 7 C 1 py Val( 2p) 0.74076 0.24317 8 C 1 py Ryd( 3p) 0.00013 0.85084 9 C 1 pz Val( 2p) 1.14627 0.34160 10 C 1 pz Ryd( 3p) 0.01717 0.86233 11 C 1 dxy Ryd( 3d) 0.00000 2.09415 12 C 1 dxz Ryd( 3d) 0.00129 2.62118 13 C 1 dyz Ryd( 3d) 0.00129 2.62118 14 C 1 dx2y2 Ryd( 3d) 0.00000 2.09415 15 C 1 dz2 Ryd( 3d) 0.00098 2.91673 16 N 2 S Cor( 1S) 1.99970 -13.76722 17 N 2 S Val( 2S) 1.61208 -0.31601 18 N 2 S Ryd( 3S) 0.01121 1.54599 19 N 2 S Ryd( 4S) 0.00000 3.65853 20 N 2 px Val( 2p) 1.25397 0.13739 21 N 2 px Ryd( 3p) 0.00001 1.04352 22 N 2 py Val( 2p) 1.25397 0.13739 23 N 2 py Ryd( 3p) 0.00001 1.04352 24 N 2 pz Val( 2p) 1.60333 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 2.13253 28 N 2 dyz Ryd( 3d) 0.00384 2.13253 29 N 2 dx2y2 Ryd( 3d) 0.00000 2.04901 30 N 2 dz2 Ryd( 3d) 0.00838 2.76363 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 5.72335 0.03136 7.75441 ======================================================================= * Total * -1.00000 3.99937 9.91941 0.08122 14.00000 Natural Population -------------------------------------------------------- Core 3.99937 ( 99.9842% of 4) Valence 9.91941 ( 99.1941% of 10) Natural Minimal Basis 13.91878 ( 99.4199% of 14) Natural Rydberg Basis 0.08122 ( 0.5801% 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 9.98329 ( 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 0.0998 0.0000 0.0000 0.0000 0.0000 0.0288 ( 62.39%) 0.7899* N 2 s( 50.39%)p 0.97( 49.11%)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 0.8140 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( 49.95%)p 1.00( 49.98%)d 0.00( 0.08%) -0.0004 0.7055 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 0.6322 -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( 11.24%) 10. (0.00001) RY*( 3) C 1 s( 7.82%)p 0.49( 3.79%)d11.30( 88.38%) 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%)p43.45( 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( 49.11%)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 11.96 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 -0.70376 8(g) 2. BD ( 2) C 1 - N 2 2.00000 -0.01695 3. BD ( 3) C 1 - N 2 2.00000 -0.01695 4. CR ( 1) C 1 1.99967 -9.70220 18(v) 5. CR ( 1) N 2 1.99970 -13.76825 8(v) 6. LP ( 1) C 1 1.99615 -0.11376 18(v) 7. LP ( 1) N 2 1.98713 -0.21569 8(v),22(g) 8. RY*( 1) C 1 0.01316 0.91596 9. RY*( 2) C 1 0.00006 1.22588 10. RY*( 3) C 1 0.00001 2.63950 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 2.09415 14. RY*( 7) C 1 0.00000 2.61696 15. RY*( 8) C 1 0.00000 2.61696 16. RY*( 9) C 1 0.00000 2.09415 17. RY*( 10) C 1 0.00000 0.85339 18. RY*( 1) N 2 0.00405 1.46336 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 3.55668 23. RY*( 6) N 2 0.00000 2.04901 24. RY*( 7) N 2 0.00000 2.13209 25. RY*( 8) N 2 0.00000 2.13209 26. RY*( 9) N 2 0.00000 2.04901 27. RY*( 10) N 2 0.00000 2.62837 28. BD*( 1) C 1 - N 2 0.00000 1.18783 29. BD*( 2) C 1 - N 2 0.00000 0.39932 30. BD*( 3) C 1 - N 2 0.00000 0.39932 ------------------------------- 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-144|FOpt|RB3LYP|6-31G(d,p)|C1N1(1-)|AF2115| 23-Feb-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral= grid=ultrafine pop=(full,nbo)||Title Card Required||-1,1|C,-3.09648689 21,1.8720206887,0.|N,-1.9130099579,1.9112914313,0.||Version=EM64W-G09R evD.01|State=1-SG|HF=-92.8245315|RMSD=8.310e-010|RMSF=6.045e-005|Dipol e=0.2058646,0.0068311,0.|Quadrupole=-2.3963516,1.1961958,1.2001558,-0. 1193412,0.,0.|PG=C*V [C*(C1N1)]||@ NO SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A SHORTER TIME THAN CHEMISTRY. -- MARTIN HEINRICH KLOPROTH, 1791 (FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN) Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 23 13:12:47 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=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: "\\icnas2.cc.ic.ac.uk\af2115\Molecular modelling lab\CN-_test_1.chk" ------------------- Title Card Required ------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.0964868921,1.8720206887,0. N,0,-1.9130099579,1.9112914313,0. 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 -3.096487 1.872021 0.000000 2 7 0 -1.913010 1.911291 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 -0.637608 2 7 0 0.000000 0.000000 0.546521 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 55.7750197 55.7750197 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 18.7694548386 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: "\\icnas2.cc.ic.ac.uk\af2115\Molecular modelling lab\CN-_test_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=994323. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -92.8245315285 A.U. after 1 cycles NFock= 1 Conv=0.23D-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 3.99D-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= 3.33D-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. 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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 -0.01920 0.33514 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 0.48143 6 3S -0.04883 0.33611 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 0.04228 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.04228 0.00000 20 2PZ -0.00412 0.06041 0.00000 0.00000 0.12763 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 0.99419 7 3PX 0.00000 0.10424 8 3PY 0.00000 0.00000 0.10424 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 0.01576 -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 0.41788 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 0.59603 21 3S -0.04192 0.39017 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.15499 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.15499 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 0.72535 22 3PX 0.00000 0.20870 23 3PY 0.00000 0.00000 0.20870 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 0.73396 3 2PX 0.44371 4 2PY 0.44371 5 2PZ 0.83897 6 3S 1.06356 7 3PX 0.33209 8 3PY 0.33209 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 0.82230 18 2PX 0.67574 19 2PY 0.67574 20 2PZ 0.95240 21 3S 0.99979 22 3PX 0.52584 23 3PY 0.52584 24 3PZ 0.44820 25 4XX -0.01948 26 4YY -0.01948 27 4ZZ -0.01413 28 4XY 0.00000 29 4XZ 0.00931 30 4YZ 0.00931 Condensed to atoms (all electrons): 1 2 1 C 5.648272 0.767662 2 N 0.767662 6.816403 Mulliken charges: 1 1 C -0.415934 2 N -0.584066 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.415934 2 N -0.584066 APT charges: 1 1 C -0.447327 2 N -0.552673 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.447327 2 N -0.552673 Electronic spatial extent (au): = 48.4603 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.5235 Tot= 0.5235 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.8598 YY= -12.8598 ZZ= -17.7025 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6143 YY= 1.6143 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= 5.0372 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= -12.7039 YYYY= -12.7039 ZZZZ= -51.1818 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.2346 XXZZ= -9.7398 YYZZ= -9.7398 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.876945483861D+01 E-N=-2.589621273177D+02 KE= 9.215862127104D+01 Symmetry A1 KE= 8.682201410626D+01 Symmetry A2 KE= 7.625754935002D-34 Symmetry B1 KE= 2.668303582390D+00 Symmetry B2 KE= 2.668303582390D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.003938 21.962458 2 O -9.867212 15.880007 3 O -0.561937 2.211821 4 O -0.106266 1.902144 5 O -0.016949 1.334152 6 O -0.016949 1.334152 7 O 0.018566 1.454577 8 V 0.354334 1.420232 9 V 0.354334 1.420232 10 V 0.592056 1.093472 11 V 0.846016 2.098140 12 V 0.846016 2.098140 13 V 0.885156 2.094045 14 V 0.940317 1.728010 15 V 1.063789 2.829004 16 V 1.063789 2.829004 17 V 1.132487 3.342134 18 V 1.538783 2.688620 19 V 1.863077 2.609565 20 V 1.863077 2.609565 21 V 1.884313 2.836233 22 V 1.884313 2.836233 23 V 2.280084 3.049875 24 V 2.280084 3.049875 25 V 2.668244 3.914382 26 V 2.897133 3.820229 27 V 2.897133 3.820229 28 V 3.183878 5.432135 29 V 3.947542 9.571493 30 V 4.299064 9.748759 Total kinetic energy from orbitals= 9.215862127104D+01 Exact polarizability: 9.554 0.000 9.554 0.000 0.000 19.906 Approx polarizability: 13.005 0.000 13.005 0.000 0.000 38.379 ******************************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: Title Card Required Storage needed: 2904 in NPA, 3709 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99967 -9.70182 2 C 1 S Val( 2S) 1.56828 -0.05630 3 C 1 S Ryd( 3S) 0.02884 1.02282 4 C 1 S Ryd( 4S) 0.00003 4.22238 5 C 1 px Val( 2p) 0.74076 0.24317 6 C 1 px Ryd( 3p) 0.00013 0.85084 7 C 1 py Val( 2p) 0.74076 0.24317 8 C 1 py Ryd( 3p) 0.00013 0.85084 9 C 1 pz Val( 2p) 1.14627 0.34160 10 C 1 pz Ryd( 3p) 0.01717 0.86233 11 C 1 dxy Ryd( 3d) 0.00000 2.09415 12 C 1 dxz Ryd( 3d) 0.00129 2.62118 13 C 1 dyz Ryd( 3d) 0.00129 2.62118 14 C 1 dx2y2 Ryd( 3d) 0.00000 2.09415 15 C 1 dz2 Ryd( 3d) 0.00098 2.91673 16 N 2 S Cor( 1S) 1.99970 -13.76722 17 N 2 S Val( 2S) 1.61208 -0.31601 18 N 2 S Ryd( 3S) 0.01121 1.54599 19 N 2 S Ryd( 4S) 0.00000 3.65853 20 N 2 px Val( 2p) 1.25397 0.13739 21 N 2 px Ryd( 3p) 0.00001 1.04352 22 N 2 py Val( 2p) 1.25397 0.13739 23 N 2 py Ryd( 3p) 0.00001 1.04352 24 N 2 pz Val( 2p) 1.60333 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 2.13253 28 N 2 dyz Ryd( 3d) 0.00384 2.13253 29 N 2 dx2y2 Ryd( 3d) 0.00000 2.04901 30 N 2 dz2 Ryd( 3d) 0.00838 2.76363 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 5.72335 0.03136 7.75441 ======================================================================= * Total * -1.00000 3.99937 9.91941 0.08122 14.00000 Natural Population -------------------------------------------------------- Core 3.99937 ( 99.9842% of 4) Valence 9.91941 ( 99.1941% of 10) Natural Minimal Basis 13.91878 ( 99.4199% of 14) Natural Rydberg Basis 0.08122 ( 0.5801% 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 9.98329 ( 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 0.0998 0.0000 0.0000 0.0000 0.0000 0.0288 ( 62.39%) 0.7899* N 2 s( 50.39%)p 0.97( 49.11%)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 0.8140 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( 49.95%)p 1.00( 49.98%)d 0.00( 0.08%) -0.0004 0.7055 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 0.6322 -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( 11.24%) 10. (0.00001) RY*( 3) C 1 s( 7.82%)p 0.49( 3.79%)d11.30( 88.38%) 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%)p43.45( 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( 49.11%)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 11.96 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 -0.70376 8(g) 2. BD ( 2) C 1 - N 2 2.00000 -0.01695 3. BD ( 3) C 1 - N 2 2.00000 -0.01695 4. CR ( 1) C 1 1.99967 -9.70220 18(v) 5. CR ( 1) N 2 1.99970 -13.76825 8(v) 6. LP ( 1) C 1 1.99615 -0.11376 18(v) 7. LP ( 1) N 2 1.98713 -0.21569 8(v),22(g) 8. RY*( 1) C 1 0.01316 0.91596 9. RY*( 2) C 1 0.00006 1.22588 10. RY*( 3) C 1 0.00001 2.63950 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 2.09415 14. RY*( 7) C 1 0.00000 2.61696 15. RY*( 8) C 1 0.00000 2.61696 16. RY*( 9) C 1 0.00000 2.09415 17. RY*( 10) C 1 0.00000 0.85339 18. RY*( 1) N 2 0.00405 1.46336 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 3.55668 23. RY*( 6) N 2 0.00000 2.04901 24. RY*( 7) N 2 0.00000 2.13209 25. RY*( 8) N 2 0.00000 2.13209 26. RY*( 9) N 2 0.00000 2.04901 27. RY*( 10) N 2 0.00000 2.62837 28. BD*( 1) C 1 - N 2 0.00000 1.18783 29. BD*( 2) C 1 - N 2 0.00000 0.39932 30. BD*( 3) C 1 - N 2 0.00000 0.39932 ------------------------------- 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 --- 0.0009 0.0010 0.0013 13.4752 13.4752 2138.8843 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0456006 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 -- 2138.8843 Red. masses -- 12.8481 Frc consts -- 34.6310 IR Inten -- 7.7520 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 32.35752 32.35752 X 0.00000 -0.03625 0.99934 Y 0.00000 0.99934 0.03625 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 2.67678 Rotational constant (GHZ): 55.775020 Zero-point vibrational energy 12793.4 (Joules/Mol) 3.05769 (Kcal/Mol) Vibrational temperatures: 3077.37 (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= -92.819659 Sum of electronic and thermal Energies= -92.817298 Sum of electronic and thermal Enthalpies= -92.816354 Sum of electronic and thermal Free Energies= -92.838712 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 0.333066D+07 6.522531 15.018682 Total V=0 0.580536D+09 8.763829 20.179463 Vib (Bot) 0.573741D-02 -2.241284 -5.160748 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 0.111384D+03 2.046823 4.712984 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104642 0.000003472 0.000000000 2 7 -0.000104642 -0.000003472 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104642 RMS 0.000060448 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000104699 RMS 0.000104699 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 1.11878 ITU= 0 Eigenvalues --- 1.11878 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.23768 -0.00010 0.00000 -0.00009 -0.00009 2.23758 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.000047 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-4.899047D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1841 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-144|Freq|RB3LYP|6-31G(d,p)|C1N1(1-)|AF2115| 23-Feb-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-31G(d,p) Freq||Title Card Required||-1,1|C,-3.0964868921,1.872020688 7,0.|N,-1.9130099579,1.9112914313,0.||Version=EM64W-G09RevD.01|State=1 -SG|HF=-92.8245315|RMSD=2.339e-010|RMSF=6.045e-005|ZeroPoint=0.0048727 |Thermal=0.0072335|Dipole=0.2058646,0.0068311,0.|DipoleDeriv=-0.235150 7,0.0105666,0.,0.0105666,-0.5532392,0.,0.,0.,-0.5535898,-0.7648493,-0. 0105666,0.,-0.0105666,-0.4467608,0.,0.,0.,-0.4464102|Polar=19.8943284, 0.3431203,9.5653211,0.,0.,9.5539356|PG=C*V [C*(C1N1)]|NImag=0||1.11755 282,0.03708174,0.00127487,0.,0.,0.00004441,-1.11755282,-0.03708174,0., 1.11755282,-0.03708174,-0.00127487,0.,0.03708174,0.00127487,0.,0.,-0.0 0004441,0.,0.,0.00004441||-0.00010464,-0.00000347,0.,0.00010464,0.0000 0347,0.|||@ NO SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A SHORTER TIME THAN CHEMISTRY. -- MARTIN HEINRICH KLOPROTH, 1791 (FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN) Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 23 13:12:54 2016.