Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13176. 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 24-Mar-2019 ****************************************** %chk=H:\1styearlab\jz12018_hcn_optf_pop.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; ---------------- hcn optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. -0.50171 H 0. 0. -1.56971 N 0. 0. 0.65429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.068 estimate D2E/DX2 ! ! R2 R(1,3) 1.156 estimate D2E/DX2 ! ! A1 L(2,1,3,-1,-1) 180.0 estimate D2E/DX2 ! ! A2 L(2,1,3,-2,-2) 180.0 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 0.000000 0.000000 -0.501714 2 1 0 0.000000 0.000000 -1.569714 3 7 0 0.000000 0.000000 0.654286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.068000 0.000000 3 N 1.156000 2.224000 0.000000 Stoichiometry CHN Framework group C*V[C*(HCN)] Deg. of freedom 2 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 -0.501714 2 1 0 0.000000 0.000000 -1.569714 3 7 0 0.000000 0.000000 0.654286 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.2987298 44.2987298 Standard basis: 6-31G(d,p) (6D, 7F) There are 19 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 19 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 35 basis functions, 63 primitive gaussians, 35 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.8646429705 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 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= 35 RedAO= T EigKep= 5.97D-03 NBF= 19 2 7 7 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 19 2 7 7 ExpMin= 1.61D-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) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (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=1086722. 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) = -93.4245775159 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0095 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -14.36023 -10.24578 -0.92033 -0.60785 -0.38056 Alpha occ. eigenvalues -- -0.35961 -0.35961 Alpha virt. eigenvalues -- 0.01965 0.01965 0.08258 0.27768 0.51975 Alpha virt. eigenvalues -- 0.51975 0.63372 0.69039 0.77009 0.77009 Alpha virt. eigenvalues -- 0.80225 1.08193 1.43781 1.43781 1.43940 Alpha virt. eigenvalues -- 1.50602 1.50602 1.94996 1.94996 2.11053 Alpha virt. eigenvalues -- 2.11053 2.39003 2.84437 2.84437 2.86093 Alpha virt. eigenvalues -- 3.52482 3.85033 4.69897 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.36023 -10.24578 -0.92033 -0.60785 -0.38056 1 1 C 1S 0.00004 0.99250 -0.15304 0.12820 0.06931 2 2S 0.00018 0.04928 0.28860 -0.26449 -0.15221 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00067 -0.00009 0.21060 0.34724 -0.24261 6 3S -0.00195 -0.00418 0.08831 -0.25403 -0.09921 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.00147 0.00442 -0.08988 0.09047 0.02050 10 4XX 0.00009 -0.01058 -0.01903 0.00870 0.00340 11 4YY 0.00009 -0.01058 -0.01903 0.00870 0.00340 12 4ZZ -0.00213 -0.00771 0.01165 -0.00662 0.02667 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 H 1S 0.00061 -0.00116 0.03384 -0.30834 0.08242 17 2S -0.00039 0.00350 -0.04608 -0.17187 0.13639 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00062 -0.00084 0.00630 -0.01723 -0.00479 21 3 N 1S 0.99281 -0.00063 -0.18404 -0.07021 -0.11675 22 2S 0.03472 -0.00019 0.37017 0.15239 0.24630 23 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ -0.00243 0.00048 -0.20397 -0.01118 0.51178 26 3S 0.00560 -0.00433 0.40019 0.15345 0.45586 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ -0.00091 0.00226 -0.07649 0.01247 0.26840 30 4XX -0.00833 0.00005 -0.01754 -0.00459 0.00391 31 4YY -0.00833 0.00005 -0.01754 -0.00459 0.00391 32 4ZZ -0.00682 -0.00021 0.01128 -0.00406 -0.04873 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O V V V Eigenvalues -- -0.35961 -0.35961 0.01965 0.01965 0.08258 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.12023 2 2S 0.00000 0.00000 0.00000 0.00000 -0.16262 3 2PX 0.00000 0.41514 0.43744 0.00000 0.00000 4 2PY 0.41514 0.00000 0.00000 0.43744 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.27026 6 3S 0.00000 0.00000 0.00000 0.00000 -1.60830 7 3PX 0.00000 0.23588 0.65732 0.00000 0.00000 8 3PY 0.23588 0.00000 0.00000 0.65732 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.75908 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.00280 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.00280 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.03804 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.02343 -0.03947 0.00000 0.00000 15 4YZ 0.02343 0.00000 0.00000 -0.03947 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.17710 17 2S 0.00000 0.00000 0.00000 0.00000 1.95240 18 3PX 0.00000 0.01039 0.02770 0.00000 0.00000 19 3PY 0.01039 0.00000 0.00000 0.02770 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01513 21 3 N 1S 0.00000 0.00000 0.00000 0.00000 -0.03135 22 2S 0.00000 0.00000 0.00000 0.00000 0.12882 23 2PX 0.00000 0.45831 -0.46844 0.00000 0.00000 24 2PY 0.45831 0.00000 0.00000 -0.46844 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 -0.18043 26 3S 0.00000 0.00000 0.00000 0.00000 -0.09107 27 3PX 0.00000 0.25239 -0.59493 0.00000 0.00000 28 3PY 0.25239 0.00000 0.00000 -0.59493 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 -0.12229 30 4XX 0.00000 0.00000 0.00000 0.00000 0.00564 31 4YY 0.00000 0.00000 0.00000 0.00000 0.00564 32 4ZZ 0.00000 0.00000 0.00000 0.00000 0.01327 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 -0.03368 -0.00373 0.00000 0.00000 35 4YZ -0.03368 0.00000 0.00000 -0.00373 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.27768 0.51975 0.51975 0.63372 0.69039 1 1 C 1S 0.01752 0.00000 0.00000 0.04134 0.04893 2 2S 0.25437 0.00000 0.00000 0.58884 -0.27853 3 2PX 0.00000 0.00000 -0.99811 0.00000 0.00000 4 2PY 0.00000 -0.99811 0.00000 0.00000 0.00000 5 2PZ -0.15203 0.00000 0.00000 0.19460 -0.76196 6 3S -2.80362 0.00000 0.00000 1.09861 -0.39956 7 3PX 0.00000 0.00000 1.11793 0.00000 0.00000 8 3PY 0.00000 1.11793 0.00000 0.00000 0.00000 9 3PZ -3.66689 0.00000 0.00000 1.35674 2.40847 10 4XX 0.00240 0.00000 0.00000 -0.02035 -0.05693 11 4YY 0.00240 0.00000 0.00000 -0.02035 -0.05693 12 4ZZ 0.05347 0.00000 0.00000 0.24742 0.14901 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02731 0.00000 0.00000 15 4YZ 0.00000 -0.02731 0.00000 0.00000 0.00000 16 2 H 1S 0.31426 0.00000 0.00000 0.40727 0.49265 17 2S -2.18748 0.00000 0.00000 0.19710 1.16924 18 3PX 0.00000 0.00000 -0.00214 0.00000 0.00000 19 3PY 0.00000 -0.00214 0.00000 0.00000 0.00000 20 3PZ -0.00286 0.00000 0.00000 -0.05126 0.00650 21 3 N 1S -0.12358 0.00000 0.00000 0.05651 -0.03184 22 2S 0.11455 0.00000 0.00000 -0.26429 -0.17739 23 2PX 0.00000 0.00000 -0.15653 0.00000 0.00000 24 2PY 0.00000 -0.15653 0.00000 0.00000 0.00000 25 2PZ -0.08782 0.00000 0.00000 -0.55063 -0.14413 26 3S 4.23253 0.00000 0.00000 -1.58621 -0.80645 27 3PX 0.00000 0.00000 0.01255 0.00000 0.00000 28 3PY 0.00000 0.01255 0.00000 0.00000 0.00000 29 3PZ -1.75715 0.00000 0.00000 1.88831 -0.30223 30 4XX -0.05638 0.00000 0.00000 -0.04876 0.01946 31 4YY -0.05638 0.00000 0.00000 -0.04876 0.01946 32 4ZZ 0.01836 0.00000 0.00000 -0.12624 -0.21835 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.07993 0.00000 0.00000 35 4YZ 0.00000 0.07993 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.77009 0.77009 0.80225 1.08193 1.43781 1 1 C 1S 0.00000 0.00000 -0.04345 0.02929 0.00000 2 2S 0.00000 0.00000 1.49926 -0.13200 0.00000 3 2PX 0.00000 0.27447 0.00000 0.00000 -0.16590 4 2PY 0.27447 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.35854 -0.67182 0.00000 6 3S 0.00000 0.00000 -2.38126 -0.52256 0.00000 7 3PX 0.00000 -0.73178 0.00000 0.00000 0.25121 8 3PY -0.73178 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 2.24758 -1.07172 0.00000 10 4XX 0.00000 0.00000 0.13724 -0.04299 0.00000 11 4YY 0.00000 0.00000 0.13724 -0.04299 0.00000 12 4ZZ 0.00000 0.00000 -0.08758 -0.00328 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.07100 0.00000 0.00000 0.60834 15 4YZ -0.07100 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 -0.29122 -1.02052 0.00000 17 2S 0.00000 0.00000 2.51397 0.13577 0.00000 18 3PX 0.00000 -0.03113 0.00000 0.00000 -0.35819 19 3PY -0.03113 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.10373 0.13162 0.00000 21 3 N 1S 0.00000 0.00000 0.03549 -0.05193 0.00000 22 2S 0.00000 0.00000 0.03140 0.27628 0.00000 23 2PX 0.00000 -0.95303 0.00000 0.00000 -0.19619 24 2PY -0.95303 0.00000 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.26071 -0.73270 0.00000 26 3S 0.00000 0.00000 -1.11439 1.14463 0.00000 27 3PX 0.00000 1.34719 0.00000 0.00000 -0.12599 28 3PY 1.34719 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.10847 -0.01595 0.00000 30 4XX 0.00000 0.00000 -0.00493 0.05675 0.00000 31 4YY 0.00000 0.00000 -0.00493 0.05675 0.00000 32 4ZZ 0.00000 0.00000 0.12688 -0.14798 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00855 0.00000 0.00000 -0.42593 35 4YZ 0.00855 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 1.43781 1.43940 1.50602 1.50602 1.94996 1 1 C 1S 0.00000 -0.03437 0.00000 0.00000 0.00000 2 2S 0.00000 -0.10998 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.16590 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.15953 0.00000 0.00000 0.00000 6 3S 0.00000 -4.92912 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.25121 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -5.69204 0.00000 0.00000 0.00000 10 4XX 0.00000 0.15972 0.61668 0.00000 -0.62174 11 4YY 0.00000 0.15972 -0.61668 0.00000 0.62174 12 4ZZ 0.00000 -0.29325 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.71208 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.60834 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.28067 0.00000 0.00000 0.00000 17 2S 0.00000 -2.07072 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY -0.35819 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 -0.00778 0.00000 0.00000 0.00000 21 3 N 1S 0.00000 -0.09254 0.00000 0.00000 0.00000 22 2S 0.00000 -1.89758 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PY -0.19619 0.00000 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.02167 0.00000 0.00000 0.00000 26 3S 0.00000 9.23461 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY -0.12599 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 -3.14070 0.00000 0.00000 0.00000 30 4XX 0.00000 -0.17670 0.52345 0.00000 0.70203 31 4YY 0.00000 -0.17670 -0.52345 0.00000 -0.70203 32 4ZZ 0.00000 -0.28224 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.60443 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ -0.42593 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 1.94996 2.11053 2.11053 2.39003 2.84437 1 1 C 1S 0.00000 0.00000 0.00000 -0.11752 0.00000 2 2S 0.00000 0.00000 0.00000 -0.27459 0.00000 3 2PX 0.00000 -0.30330 0.00000 0.00000 0.20569 4 2PY 0.00000 0.00000 -0.30330 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.14441 0.00000 6 3S 0.00000 0.00000 0.00000 -1.33482 0.00000 7 3PX 0.00000 -0.34796 0.00000 0.00000 0.10547 8 3PY 0.00000 0.00000 -0.34796 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -1.21921 0.00000 10 4XX 0.00000 0.00000 0.00000 -0.49699 0.00000 11 4YY 0.00000 0.00000 0.00000 -0.49699 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.21445 0.00000 13 4XY -0.71793 0.00000 0.00000 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0.00000 0.00000 0.85390 35 4YZ 0.00000 0.00000 -0.75904 0.00000 0.00000 31 32 33 34 35 V V V V V Eigenvalues -- 2.84437 2.86093 3.52482 3.85033 4.69897 1 1 C 1S 0.00000 -0.09017 -0.29231 0.00492 0.36690 2 2S 0.00000 -1.07765 2.39176 0.01375 -2.02404 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.20569 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -1.42527 -0.08465 0.35562 0.12385 6 3S 0.00000 -1.99919 0.87119 -3.33349 -0.16481 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.10547 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -1.83185 -0.84220 -3.25523 0.07966 10 4XX 0.00000 0.18465 -1.50282 0.01167 0.94773 11 4YY 0.00000 0.18465 -1.50282 0.01167 0.94773 12 4ZZ 0.00000 -0.55227 0.14708 0.18047 3.35291 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 1.10921 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.11217 -0.68660 -0.18292 -1.12112 17 2S 0.00000 -0.77589 -0.86246 -1.07491 0.06001 18 3PX 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00021 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4YY 0.00083 32 4ZZ -0.00021 0.00513 33 4XY 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00227 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00227 Gross orbital populations: 1 1 1 C 1S 1.99188 2 2S 0.73674 3 2PX 0.58598 4 2PY 0.58598 5 2PZ 0.81702 6 3S 0.39267 7 3PX 0.34928 8 3PY 0.34928 9 3PZ 0.05023 10 4XX -0.02607 11 4YY -0.02607 12 4ZZ 0.01405 13 4XY 0.00000 14 4XZ 0.00962 15 4YZ 0.00962 16 2 H 1S 0.50842 17 2S 0.26833 18 3PX 0.00261 19 3PY 0.00261 20 3PZ 0.00937 21 3 N 1S 1.99291 22 2S 0.85560 23 2PX 0.64819 24 2PY 0.64819 25 2PZ 0.95537 26 3S 1.09362 27 3PX 0.39052 28 3PY 0.39052 29 3PZ 0.41343 30 4XX -0.01898 31 4YY -0.01898 32 4ZZ -0.00954 33 4XY 0.00000 34 4XZ 0.01381 35 4YZ 0.01381 Condensed to atoms (all electrons): 1 2 3 1 C 4.641570 0.352801 0.845824 2 H 0.352801 0.472743 -0.034216 3 N 0.845824 -0.034216 6.556867 Mulliken charges: 1 1 C 0.159805 2 H 0.208671 3 N -0.368476 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.368476 3 N -0.368476 Electronic spatial extent (au): = 48.9290 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.8926 Tot= 2.8926 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.3788 YY= -11.3788 ZZ= -9.5708 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6026 YY= -0.6026 ZZ= 1.2053 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -6.8584 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1424 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1424 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.2725 YYYY= -10.2725 ZZZZ= -35.0070 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.4242 XXZZ= -8.6558 YYZZ= -8.6558 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.386464297047D+01 E-N=-2.653245128200D+02 KE= 9.254665167185D+01 Symmetry A1 KE= 8.690135158583D+01 Symmetry A2 KE= 5.874267986367D-51 Symmetry B1 KE= 2.822650043009D+00 Symmetry B2 KE= 2.822650043009D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.360234 21.963271 2 O -10.245783 15.873706 3 O -0.920327 2.300822 4 O -0.607850 1.304579 5 O -0.380557 2.008298 6 O -0.359612 1.411325 7 O -0.359612 1.411325 8 V 0.019652 1.595611 9 V 0.019652 1.595611 10 V 0.082583 1.150528 11 V 0.277680 1.193166 12 V 0.519747 1.973827 13 V 0.519747 1.973827 14 V 0.633720 1.848557 15 V 0.690387 1.968957 16 V 0.770085 2.704208 17 V 0.770085 2.704208 18 V 0.802254 2.320922 19 V 1.081930 3.656356 20 V 1.437814 2.668359 21 V 1.437814 2.668359 22 V 1.439403 2.510232 23 V 1.506017 2.605124 24 V 1.506017 2.605124 25 V 1.949959 3.063509 26 V 1.949959 3.063509 27 V 2.110531 3.186629 28 V 2.110531 3.186629 29 V 2.390034 3.880617 30 V 2.844370 4.100780 31 V 2.844370 4.100780 32 V 2.860931 5.188602 33 V 3.524823 7.357345 34 V 3.850328 10.059421 35 V 4.698966 9.173991 Total kinetic energy from orbitals= 9.254665167185D+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: hcn optimisation Storage needed: 3899 in NPA, 5029 in NBO ( 805306305 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99939 -10.12336 2 C 1 S Val( 2S) 0.98639 -0.23681 3 C 1 S Ryd( 3S) 0.00807 0.88035 4 C 1 S Ryd( 4S) 0.00006 3.62004 5 C 1 px Val( 2p) 0.91679 -0.12747 6 C 1 px Ryd( 3p) 0.00030 0.52015 7 C 1 py Val( 2p) 0.91679 -0.12747 8 C 1 py Ryd( 3p) 0.00030 0.52015 9 C 1 pz Val( 2p) 1.08418 0.04409 10 C 1 pz Ryd( 3p) 0.01231 0.71293 11 C 1 dxy Ryd( 3d) 0.00000 1.72980 12 C 1 dxz Ryd( 3d) 0.00062 2.38868 13 C 1 dyz Ryd( 3d) 0.00062 2.38868 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.72980 15 C 1 dz2 Ryd( 3d) 0.00073 3.50404 16 H 2 S Val( 1S) 0.76474 0.02409 17 H 2 S Ryd( 2S) 0.00043 0.49853 18 H 2 px Ryd( 2p) 0.00009 2.15631 19 H 2 py Ryd( 2p) 0.00009 2.15631 20 H 2 pz Ryd( 2p) 0.00054 3.08013 21 N 3 S Cor( 1S) 1.99972 -14.10722 22 N 3 S Val( 2S) 1.60689 -0.60404 23 N 3 S Ryd( 3S) 0.00755 1.60833 24 N 3 S Ryd( 4S) 0.00001 3.82022 25 N 3 px Val( 2p) 1.07779 -0.16379 26 N 3 px Ryd( 3p) 0.00011 0.75045 27 N 3 py Val( 2p) 1.07779 -0.16379 28 N 3 py Ryd( 3p) 0.00011 0.75045 29 N 3 pz Val( 2p) 1.52053 -0.19371 30 N 3 pz Ryd( 3p) 0.00259 0.76421 31 N 3 dxy Ryd( 3d) 0.00000 1.72617 32 N 3 dxz Ryd( 3d) 0.00430 1.81826 33 N 3 dyz Ryd( 3d) 0.00430 1.81826 34 N 3 dx2y2 Ryd( 3d) 0.00000 1.72617 35 N 3 dz2 Ryd( 3d) 0.00587 2.52647 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.07345 1.99939 3.90414 0.02302 5.92655 H 2 0.23410 0.00000 0.76474 0.00115 0.76590 N 3 -0.30755 1.99972 5.28300 0.02483 7.30755 ======================================================================= * Total * 0.00000 3.99912 9.95188 0.04900 14.00000 Natural Population -------------------------------------------------------- Core 3.99912 ( 99.9779% of 4) Valence 9.95188 ( 99.5188% of 10) Natural Minimal Basis 13.95100 ( 99.6500% of 14) Natural Rydberg Basis 0.04900 ( 0.3500% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.99)2p( 2.92)3S( 0.01)3p( 0.01) H 2 1S( 0.76) N 3 [core]2S( 1.61)2p( 3.68)3S( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 13.97100 0.02900 2 4 0 1 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99912 ( 99.978% of 4) Valence Lewis 9.97188 ( 99.719% of 10) ================== ============================ Total Lewis 13.97100 ( 99.793% of 14) ----------------------------------------------------- Valence non-Lewis 0.01366 ( 0.098% of 14) Rydberg non-Lewis 0.01534 ( 0.110% of 14) ================== ============================ Total non-Lewis 0.02900 ( 0.207% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99475) BD ( 1) C 1 - H 2 ( 61.98%) 0.7873* C 1 s( 53.27%)p 0.88( 46.70%)d 0.00( 0.04%) 0.0002 -0.7288 -0.0390 -0.0023 0.0000 0.0000 0.0000 0.0000 0.6833 -0.0072 0.0000 0.0000 0.0000 0.0000 -0.0195 ( 38.02%) 0.6166* H 2 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0021 0.0000 0.0000 -0.0247 2. (1.99991) BD ( 1) C 1 - N 3 ( 45.89%) 0.6774* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0181 0.0000 0.0000 0.0000 0.0000 0.0000 0.0260 0.0000 0.0000 0.0000 ( 54.11%) 0.7356* N 3 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.9980 0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0631 0.0000 0.0000 0.0000 3. (1.99991) BD ( 2) C 1 - N 3 ( 45.89%) 0.6774* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0181 0.0000 0.0000 0.0000 0.0000 0.0260 0.0000 0.0000 ( 54.11%) 0.7356* N 3 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 0.0099 0.0000 0.0000 0.0000 0.0000 -0.0631 0.0000 0.0000 4. (1.99869) BD ( 3) C 1 - N 3 ( 41.92%) 0.6475* C 1 s( 46.90%)p 1.13( 53.07%)d 0.00( 0.02%) 0.0000 0.6823 -0.0594 -0.0042 0.0000 0.0000 0.0000 0.0000 0.7254 0.0674 0.0000 0.0000 0.0000 0.0000 0.0149 ( 58.08%) 0.7621* N 3 s( 45.43%)p 1.19( 54.18%)d 0.01( 0.39%) 0.0000 0.6714 -0.0596 0.0009 0.0000 0.0000 0.0000 0.0000 -0.7358 -0.0184 0.0000 0.0000 0.0000 0.0000 0.0627 5. (1.99940) 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 6. (1.99972) CR ( 1) N 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 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 7. (1.97863) LP ( 1) N 3 s( 54.83%)p 0.82( 45.11%)d 0.00( 0.06%) -0.0005 0.7398 0.0304 -0.0005 0.0000 0.0000 0.0000 0.0000 0.6711 -0.0269 0.0000 0.0000 0.0000 0.0000 -0.0255 8. (0.01176) RY*( 1) C 1 s( 27.42%)p 2.61( 71.59%)d 0.04( 0.99%) 0.0000 0.0473 0.5184 -0.0571 0.0000 0.0000 0.0000 0.0000 0.0738 -0.8429 0.0000 0.0000 0.0000 0.0000 0.0994 9. (0.00003) RY*( 2) C 1 s( 9.84%)p 0.82( 8.09%)d 8.34( 82.07%) 10. (0.00001) RY*( 3) C 1 s( 65.85%)p 0.31( 20.35%)d 0.21( 13.80%) 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( 96.72%)p 0.00( 0.20%)d 0.03( 3.08%) 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( 0.07%)d99.99( 99.93%) 15. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 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. (0.00043) RY*( 1) H 2 s( 99.85%)p 0.00( 0.15%) -0.0011 0.9992 0.0000 0.0000 -0.0390 19. (0.00009) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 20. (0.00009) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 21. (0.00006) RY*( 4) H 2 s( 0.21%)p99.99( 99.79%) 22. (0.00273) RY*( 1) N 3 s( 70.34%)p 0.40( 28.31%)d 0.02( 1.35%) 0.0000 0.0347 0.8368 0.0451 0.0000 0.0000 0.0000 0.0000 -0.0592 0.5288 0.0000 0.0000 0.0000 0.0000 -0.1160 23. (0.00013) RY*( 2) N 3 s( 27.14%)p 1.88( 51.13%)d 0.80( 21.73%) 0.0000 -0.0248 0.5190 -0.0371 0.0000 0.0000 0.0000 0.0000 -0.0071 -0.7150 0.0000 0.0000 0.0000 0.0000 0.4662 24. (0.00000) RY*( 3) N 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 25. (0.00000) RY*( 4) N 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 26. (0.00000) RY*( 5) N 3 s( 99.69%)p 0.00( 0.26%)d 0.00( 0.05%) 27. (0.00000) RY*( 6) N 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*( 7) N 3 s( 0.00%)p 1.00( 0.40%)d99.99( 99.60%) 29. (0.00000) RY*( 8) N 3 s( 0.00%)p 1.00( 0.40%)d99.99( 99.60%) 30. (0.00000) RY*( 9) N 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*(10) N 3 s( 2.57%)p 8.18( 21.02%)d29.73( 76.41%) 32. (0.01089) BD*( 1) C 1 - H 2 ( 38.02%) 0.6166* C 1 s( 53.27%)p 0.88( 46.70%)d 0.00( 0.04%) -0.0002 0.7288 0.0390 0.0023 0.0000 0.0000 0.0000 0.0000 -0.6833 0.0072 0.0000 0.0000 0.0000 0.0000 0.0195 ( 61.98%) -0.7873* H 2 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0021 0.0000 0.0000 0.0247 33. (0.00000) BD*( 1) C 1 - N 3 ( 54.11%) 0.7356* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) ( 45.89%) -0.6774* N 3 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 34. (0.00000) BD*( 2) C 1 - N 3 ( 54.11%) 0.7356* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) ( 45.89%) -0.6774* N 3 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 35. (0.00277) BD*( 3) C 1 - N 3 ( 58.08%) 0.7621* C 1 s( 46.90%)p 1.13( 53.07%)d 0.00( 0.02%) 0.0000 0.6823 -0.0594 -0.0042 0.0000 0.0000 0.0000 0.0000 0.7254 0.0674 0.0000 0.0000 0.0000 0.0000 0.0149 ( 41.92%) -0.6475* N 3 s( 45.43%)p 1.19( 54.18%)d 0.01( 0.39%) 0.0000 0.6714 -0.0596 0.0009 0.0000 0.0000 0.0000 0.0000 -0.7358 -0.0184 0.0000 0.0000 0.0000 0.0000 0.0627 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 ( 1) C 1 - N 3 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 2) C 1 - N 3 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 7. LP ( 1) N 3 -- -- 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 - H 2 / 22. RY*( 1) N 3 3.18 2.09 0.073 1. BD ( 1) C 1 - H 2 / 35. BD*( 3) C 1 - N 3 2.25 1.56 0.053 4. BD ( 3) C 1 - N 3 / 8. RY*( 1) C 1 0.85 1.85 0.035 4. BD ( 3) C 1 - N 3 / 32. BD*( 1) C 1 - H 2 2.36 1.49 0.053 5. CR ( 1) C 1 / 18. RY*( 1) H 2 0.76 10.62 0.080 5. CR ( 1) C 1 / 22. RY*( 1) N 3 1.59 11.56 0.121 5. CR ( 1) C 1 / 23. RY*( 2) N 3 0.65 11.46 0.077 5. CR ( 1) C 1 / 32. BD*( 1) C 1 - H 2 0.65 10.56 0.074 5. CR ( 1) C 1 / 35. BD*( 3) C 1 - N 3 1.07 11.03 0.097 6. CR ( 1) N 3 / 8. RY*( 1) C 1 5.02 14.90 0.245 6. CR ( 1) N 3 / 32. BD*( 1) C 1 - H 2 2.90 14.54 0.184 7. LP ( 1) N 3 / 8. RY*( 1) C 1 13.43 1.33 0.120 7. LP ( 1) N 3 / 12. RY*( 5) C 1 0.89 3.90 0.053 7. LP ( 1) N 3 / 18. RY*( 1) H 2 0.59 1.03 0.022 7. LP ( 1) N 3 / 32. BD*( 1) C 1 - H 2 8.89 0.97 0.083 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CHN) 1. BD ( 1) C 1 - H 2 1.99475 -0.65454 22(v),35(g) 2. BD ( 1) C 1 - N 3 1.99991 -0.35950 3. BD ( 2) C 1 - N 3 1.99991 -0.35950 4. BD ( 3) C 1 - N 3 1.99869 -1.06133 32(g),8(g) 5. CR ( 1) C 1 1.99940 -10.12360 22(v),35(g),18(v),32(g) 23(v) 6. CR ( 1) N 3 1.99972 -14.10855 8(v),32(v) 7. LP ( 1) N 3 1.97863 -0.53883 8(v),32(v),12(v),18(r) 8. RY*( 1) C 1 0.01176 0.79221 9. RY*( 2) C 1 0.00003 3.42520 10. RY*( 3) C 1 0.00001 1.10766 11. RY*( 4) C 1 0.00000 0.52336 12. RY*( 5) C 1 0.00000 3.36556 13. RY*( 6) C 1 0.00000 1.72980 14. RY*( 7) C 1 0.00000 2.38516 15. RY*( 8) C 1 0.00000 2.38516 16. RY*( 9) C 1 0.00000 1.72980 17. RY*( 10) C 1 0.00000 0.52336 18. RY*( 1) H 2 0.00043 0.49206 19. RY*( 2) H 2 0.00009 2.15631 20. RY*( 3) H 2 0.00009 2.15631 21. RY*( 4) H 2 0.00006 3.07872 22. RY*( 1) N 3 0.00273 1.43503 23. RY*( 2) N 3 0.00013 1.34030 24. RY*( 3) N 3 0.00000 0.74907 25. RY*( 4) N 3 0.00000 0.74907 26. RY*( 5) N 3 0.00000 3.82348 27. RY*( 6) N 3 0.00000 1.72617 28. RY*( 7) N 3 0.00000 1.81877 29. RY*( 8) N 3 0.00000 1.81877 30. RY*( 9) N 3 0.00000 1.72617 31. RY*( 10) N 3 0.00000 2.10363 32. BD*( 1) C 1 - H 2 0.01089 0.43279 33. BD*( 1) C 1 - N 3 0.00000 0.06941 34. BD*( 2) C 1 - N 3 0.00000 0.06941 35. BD*( 3) C 1 - N 3 0.00277 0.90850 ------------------------------- Total Lewis 13.97100 ( 99.7928%) Valence non-Lewis 0.01366 ( 0.0976%) Rydberg non-Lewis 0.01534 ( 0.1096%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 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 0.000000000 0.000000000 -0.002075380 2 1 0.000000000 0.000000000 -0.000804007 3 7 0.000000000 0.000000000 0.002879386 ------------------------------------------------------------------- Cartesian Forces: Max 0.002879386 RMS 0.001213099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002879386 RMS 0.001494765 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 A2 R1 0.37484 R2 0.00000 1.30447 A1 0.00000 0.00000 0.04919 A2 0.00000 0.00000 0.00000 0.04919 ITU= 0 Eigenvalues --- 0.04919 0.04919 0.37484 1.30447 RFO step: Lambda=-8.08025130D-06 EMin= 4.91943254D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00153878 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01823 0.00080 0.00000 0.00214 0.00214 2.02037 R2 2.18452 0.00288 0.00000 0.00221 0.00221 2.18673 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002879 0.000450 NO RMS Force 0.001495 0.000300 NO Maximum Displacement 0.002186 0.001800 NO RMS Displacement 0.001539 0.001200 NO Predicted change in Energy=-4.040126D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.501725 2 1 0 0.000000 0.000000 -1.570860 3 7 0 0.000000 0.000000 0.655443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.069135 0.000000 3 N 1.157168 2.226303 0.000000 Stoichiometry CHN Framework group C*V[C*(HCN)] Deg. of freedom 2 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 -0.502217 2 1 0 0.000000 0.000000 -1.571352 3 7 0 0.000000 0.000000 0.654951 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.2086343 44.2086343 Standard basis: 6-31G(d,p) (6D, 7F) There are 19 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 19 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 35 basis functions, 63 primitive gaussians, 35 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.8403568139 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 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= 35 RedAO= T EigKep= 6.00D-03 NBF= 19 2 7 7 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 19 2 7 7 Initial guess from the checkpoint file: "H:\1styearlab\jz12018_hcn_optf_pop.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) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) Keep R1 ints in memory in symmetry-blocked form, NReq=1086722. 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) = -93.4245815253 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0096 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 0.000000000 0.000000000 -0.000063152 2 1 0.000000000 0.000000000 0.000043825 3 7 0.000000000 0.000000000 0.000019327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063152 RMS 0.000026421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000043825 RMS 0.000023949 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.01D-06 DEPred=-4.04D-06 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 3.08D-03 DXNew= 5.0454D-01 9.2333D-03 Trust test= 9.92D-01 RLast= 3.08D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.38324 R2 0.01170 1.28436 A1 0.00000 0.00000 0.04919 A2 0.00000 0.00000 0.00000 0.04919 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04919 0.04919 0.38309 1.28451 RFO step: Lambda= 0.00000000D+00 EMin= 4.91943254D-02 Quartic linear search produced a step of -0.00634. Iteration 1 RMS(Cart)= 0.00004402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02037 -0.00004 -0.00001 -0.00010 -0.00011 2.02026 R2 2.18673 0.00002 -0.00001 0.00003 0.00002 2.18675 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000071 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-2.672119D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0691 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1572 -DE/DX = 0.0 ! ! A1 L(2,1,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.501725 2 1 0 0.000000 0.000000 -1.570860 3 7 0 0.000000 0.000000 0.655443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.069135 0.000000 3 N 1.157168 2.226303 0.000000 Stoichiometry CHN Framework group C*V[C*(HCN)] Deg. of freedom 2 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 -0.502217 2 1 0 0.000000 0.000000 -1.571352 3 7 0 0.000000 0.000000 0.654951 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.2086343 44.2086343 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -14.36054 -10.24615 -0.91989 -0.60764 -0.38065 Alpha occ. eigenvalues -- -0.35935 -0.35935 Alpha virt. eigenvalues -- 0.01925 0.01925 0.08205 0.27787 0.51984 Alpha virt. eigenvalues -- 0.51984 0.63383 0.69003 0.76993 0.76993 Alpha virt. eigenvalues -- 0.80152 1.07957 1.43726 1.43726 1.43874 Alpha virt. eigenvalues -- 1.50638 1.50638 1.94929 1.94929 2.10952 Alpha virt. eigenvalues -- 2.10952 2.38729 2.84214 2.84214 2.85860 Alpha virt. eigenvalues -- 3.52209 3.84871 4.69431 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.36054 -10.24615 -0.91989 -0.60764 -0.38065 1 1 C 1S 0.00004 0.99250 -0.15287 0.12825 0.06924 2 2S 0.00019 0.04926 0.28858 -0.26468 -0.15235 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00066 -0.00009 0.21036 0.34692 -0.24297 6 3S -0.00194 -0.00420 0.08849 -0.25442 -0.09967 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.00146 0.00439 -0.08967 0.09067 0.01978 10 4XX 0.00009 -0.01057 -0.01902 0.00871 0.00341 11 4YY 0.00009 -0.01057 -0.01902 0.00871 0.00341 12 4ZZ -0.00212 -0.00772 0.01170 -0.00658 0.02662 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 H 1S 0.00060 -0.00116 0.03380 -0.30810 0.08276 17 2S -0.00039 0.00349 -0.04590 -0.17184 0.13642 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00061 -0.00084 0.00627 -0.01723 -0.00475 21 3 N 1S 0.99282 -0.00063 -0.18399 -0.07029 -0.11675 22 2S 0.03470 -0.00019 0.37028 0.15266 0.24630 23 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ -0.00242 0.00048 -0.20372 -0.01091 0.51154 26 3S 0.00558 -0.00429 0.40025 0.15379 0.45627 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ -0.00090 0.00225 -0.07653 0.01251 0.26812 30 4XX -0.00832 0.00005 -0.01752 -0.00457 0.00386 31 4YY -0.00832 0.00005 -0.01752 -0.00457 0.00386 32 4ZZ -0.00683 -0.00021 0.01123 -0.00409 -0.04868 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O V V V Eigenvalues -- -0.35935 -0.35935 0.01925 0.01925 0.08205 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.12034 2 2S 0.00000 0.00000 0.00000 0.00000 -0.16295 3 2PX 0.41503 0.00000 0.43772 0.00000 0.00000 4 2PY 0.00000 0.41503 0.00000 0.43772 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.27014 6 3S 0.00000 0.00000 0.00000 0.00000 -1.60532 7 3PX 0.23608 0.00000 0.65631 0.00000 0.00000 8 3PY 0.00000 0.23608 0.00000 0.65631 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.75583 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.00281 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.00281 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.03814 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.02340 0.00000 -0.03944 0.00000 0.00000 15 4YZ 0.00000 0.02340 0.00000 -0.03944 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.17781 17 2S 0.00000 0.00000 0.00000 0.00000 1.94682 18 3PX 0.01038 0.00000 0.02766 0.00000 0.00000 19 3PY 0.00000 0.01038 0.00000 0.02766 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01514 21 3 N 1S 0.00000 0.00000 0.00000 0.00000 -0.03137 22 2S 0.00000 0.00000 0.00000 0.00000 0.12879 23 2PX 0.45830 0.00000 -0.46851 0.00000 0.00000 24 2PY 0.00000 0.45830 0.00000 -0.46851 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 -0.18093 26 3S 0.00000 0.00000 0.00000 0.00000 -0.08927 27 3PX 0.25261 0.00000 -0.59410 0.00000 0.00000 28 3PY 0.00000 0.25261 0.00000 -0.59410 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 -0.12302 30 4XX 0.00000 0.00000 0.00000 0.00000 0.00564 31 4YY 0.00000 0.00000 0.00000 0.00000 0.00564 32 4ZZ 0.00000 0.00000 0.00000 0.00000 0.01319 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ -0.03365 0.00000 -0.00374 0.00000 0.00000 35 4YZ 0.00000 -0.03365 0.00000 -0.00374 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.27787 0.51984 0.51984 0.63383 0.69003 1 1 C 1S 0.01776 0.00000 0.00000 0.04113 0.04903 2 2S 0.25467 0.00000 0.00000 0.58842 -0.28460 3 2PX 0.00000 -0.99841 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.99841 0.00000 0.00000 5 2PZ -0.15271 0.00000 0.00000 0.19436 -0.76266 6 3S -2.79609 0.00000 0.00000 1.09294 -0.38699 7 3PX 0.00000 1.11843 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 1.11843 0.00000 0.00000 9 3PZ -3.66093 0.00000 0.00000 1.35516 2.39682 10 4XX 0.00240 0.00000 0.00000 -0.02018 -0.05725 11 4YY 0.00240 0.00000 0.00000 -0.02018 -0.05725 12 4ZZ 0.05358 0.00000 0.00000 0.24737 0.14877 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.02735 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.02735 0.00000 0.00000 16 2 H 1S 0.31452 0.00000 0.00000 0.40783 0.49148 17 2S -2.18529 0.00000 0.00000 0.19659 1.15690 18 3PX 0.00000 -0.00201 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 -0.00201 0.00000 0.00000 20 3PZ -0.00283 0.00000 0.00000 -0.05088 0.00667 21 3 N 1S -0.12349 0.00000 0.00000 0.05655 -0.03196 22 2S 0.11507 0.00000 0.00000 -0.26478 -0.17745 23 2PX 0.00000 -0.15635 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 -0.15635 0.00000 0.00000 25 2PZ -0.08848 0.00000 0.00000 -0.55068 -0.14607 26 3S 4.22058 0.00000 0.00000 -1.57941 -0.80017 27 3PX 0.00000 0.01168 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.01168 0.00000 0.00000 29 3PZ -1.75577 0.00000 0.00000 1.88614 -0.30065 30 4XX -0.05620 0.00000 0.00000 -0.04898 0.01939 31 4YY -0.05620 0.00000 0.00000 -0.04898 0.01939 32 4ZZ 0.01838 0.00000 0.00000 -0.12609 -0.21910 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.07982 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.07982 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.76993 0.76993 0.80152 1.07957 1.43726 1 1 C 1S 0.00000 0.00000 -0.04326 0.02929 0.00000 2 2S 0.00000 0.00000 1.49810 -0.13022 0.00000 3 2PX 0.27360 0.00000 0.00000 0.00000 -0.16607 4 2PY 0.00000 0.27360 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.36081 -0.67004 0.00000 6 3S 0.00000 0.00000 -2.37994 -0.51617 0.00000 7 3PX -0.73028 0.00000 0.00000 0.00000 0.25089 8 3PY 0.00000 -0.73028 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 2.25269 -1.06327 0.00000 10 4XX 0.00000 0.00000 0.13674 -0.04268 0.00000 11 4YY 0.00000 0.00000 0.13674 -0.04268 0.00000 12 4ZZ 0.00000 0.00000 -0.08617 -0.00331 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.07061 0.00000 0.00000 0.00000 0.60860 15 4YZ 0.00000 -0.07061 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 -0.28883 -1.02098 0.00000 17 2S 0.00000 0.00000 2.51275 0.14107 0.00000 18 3PX -0.03120 0.00000 0.00000 0.00000 -0.35776 19 3PY 0.00000 -0.03120 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.10334 0.13085 0.00000 21 3 N 1S 0.00000 0.00000 0.03527 -0.05172 0.00000 22 2S 0.00000 0.00000 0.03171 0.27759 0.00000 23 2PX -0.95315 0.00000 0.00000 0.00000 -0.19550 24 2PY 0.00000 -0.95315 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.26112 -0.73238 0.00000 26 3S 0.00000 0.00000 -1.11634 1.12994 0.00000 27 3PX 1.34653 0.00000 0.00000 0.00000 -0.12615 28 3PY 0.00000 1.34653 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.10681 -0.01050 0.00000 30 4XX 0.00000 0.00000 -0.00452 0.05654 0.00000 31 4YY 0.00000 0.00000 -0.00452 0.05654 0.00000 32 4ZZ 0.00000 0.00000 0.12587 -0.14630 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00878 0.00000 0.00000 0.00000 -0.42630 35 4YZ 0.00000 0.00878 0.00000 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 1.43726 1.43874 1.50638 1.50638 1.94929 1 1 C 1S 0.00000 -0.03419 0.00000 0.00000 0.00000 2 2S 0.00000 -0.10625 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.16607 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.15946 0.00000 0.00000 0.00000 6 3S 0.00000 -4.92195 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.25089 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -5.68469 0.00000 0.00000 0.00000 10 4XX 0.00000 0.15928 0.61692 0.00000 -0.62139 11 4YY 0.00000 0.15928 -0.61692 0.00000 0.62139 12 4ZZ 0.00000 -0.29297 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.71236 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.60860 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.28266 0.00000 0.00000 0.00000 17 2S 0.00000 -2.06426 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY -0.35776 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 -0.00758 0.00000 0.00000 0.00000 21 3 N 1S 0.00000 -0.09260 0.00000 0.00000 0.00000 22 2S 0.00000 -1.89664 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PY -0.19550 0.00000 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.02234 0.00000 0.00000 0.00000 26 3S 0.00000 9.21838 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY -0.12615 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 -3.13895 0.00000 0.00000 0.00000 30 4XX 0.00000 -0.17673 0.52347 0.00000 0.70192 31 4YY 0.00000 -0.17673 -0.52347 0.00000 -0.70192 32 4ZZ 0.00000 -0.28257 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.60446 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ -0.42630 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 1.94929 2.10952 2.10952 2.38729 2.84214 1 1 C 1S 0.00000 0.00000 0.00000 -0.11652 0.00000 2 2S 0.00000 0.00000 0.00000 -0.27070 0.00000 3 2PX 0.00000 0.00000 -0.30158 0.00000 0.00000 4 2PY 0.00000 -0.30158 0.00000 0.00000 0.20484 5 2PZ 0.00000 0.00000 0.00000 0.14586 0.00000 6 3S 0.00000 0.00000 0.00000 -1.32331 0.00000 7 3PX 0.00000 0.00000 -0.34805 0.00000 0.00000 8 3PY 0.00000 -0.34805 0.00000 0.00000 0.10539 9 3PZ 0.00000 0.00000 0.00000 -1.20652 0.00000 10 4XX 0.00000 0.00000 0.00000 -0.49695 0.00000 11 4YY 0.00000 0.00000 0.00000 -0.49695 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.21772 0.00000 13 4XY -0.71752 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.12969 0.00000 0.00000 15 4YZ 0.00000 -0.12969 0.00000 0.00000 1.10741 16 2 H 1S 0.00000 0.00000 0.00000 -0.22290 0.00000 17 2S 0.00000 0.00000 0.00000 -0.06732 0.00000 18 3PX 0.00000 0.00000 0.78461 0.00000 0.00000 19 3PY 0.00000 0.78461 0.00000 0.00000 0.66129 20 3PZ 0.00000 0.00000 0.00000 0.68666 0.00000 21 3 N 1S 0.00000 0.00000 0.00000 -0.03424 0.00000 22 2S 0.00000 0.00000 0.00000 -0.95236 0.00000 23 2PX 0.00000 0.00000 -0.06073 0.00000 0.00000 24 2PY 0.00000 -0.06073 0.00000 0.00000 -0.21573 25 2PZ 0.00000 0.00000 0.00000 0.32442 0.00000 26 3S 0.00000 0.00000 0.00000 2.68361 0.00000 27 3PX 0.00000 0.00000 0.37055 0.00000 0.00000 28 3PY 0.00000 0.37055 0.00000 0.00000 -0.26523 29 3PZ 0.00000 0.00000 0.00000 -1.36164 0.00000 30 4XX 0.00000 0.00000 0.00000 -0.28910 0.00000 31 4YY 0.00000 0.00000 0.00000 -0.28910 0.00000 32 4ZZ 0.00000 0.00000 0.00000 0.52944 0.00000 33 4XY 0.81051 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 -0.75814 0.00000 0.00000 35 4YZ 0.00000 -0.75814 0.00000 0.00000 0.85295 31 32 33 34 35 V V V V V Eigenvalues -- 2.84214 2.85860 3.52209 3.84871 4.69431 1 1 C 1S 0.00000 -0.08975 -0.29185 0.00458 0.36699 2 2S 0.00000 -1.07207 2.38352 0.01551 -2.03469 3 2PX 0.20484 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -1.42129 -0.08349 0.35388 0.12471 6 3S 0.00000 -1.99878 0.87586 -3.32179 -0.16734 7 3PX 0.10539 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -1.83538 -0.83601 -3.24561 0.07870 10 4XX 0.00000 0.18304 -1.50003 0.01127 0.95246 11 4YY 0.00000 0.18304 -1.50003 0.01127 0.95246 12 4ZZ 0.00000 -0.55253 0.15170 0.17840 3.34671 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 1.10741 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.11206 -0.68498 -0.18242 -1.11350 17 2S 0.00000 -0.77661 -0.85949 -1.07088 0.05944 18 3PX 0.66129 0.00000 0.00000 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0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 N 1S 2.07621 22 2S -0.03251 0.44456 23 2PX 0.00000 0.00000 0.42008 24 2PY 0.00000 0.00000 0.00000 0.42008 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.60660 26 3S -0.04543 0.44089 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.12024 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.12024 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.15850 30 4XX -0.00052 -0.00830 0.00000 0.00000 0.00000 31 4YY -0.00052 -0.00830 0.00000 0.00000 0.00000 32 4ZZ -0.00029 -0.01106 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3S 0.78418 27 3PX 0.00000 0.12762 28 3PY 0.00000 0.00000 0.12762 29 3PZ 0.00000 0.00000 0.00000 0.15582 30 4XX -0.00804 0.00000 0.00000 0.00000 0.00082 31 4YY -0.00804 0.00000 0.00000 0.00000 0.00027 32 4ZZ -0.02464 0.00000 0.00000 0.00000 -0.00021 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4YY 0.00082 32 4ZZ -0.00021 0.00512 33 4XY 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00227 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00227 Gross orbital populations: 1 1 1 C 1S 1.99187 2 2S 0.73689 3 2PX 0.58558 4 2PY 0.58558 5 2PZ 0.81643 6 3S 0.39344 7 3PX 0.34958 8 3PY 0.34958 9 3PZ 0.05046 10 4XX -0.02607 11 4YY -0.02607 12 4ZZ 0.01407 13 4XY 0.00000 14 4XZ 0.00959 15 4YZ 0.00959 16 2 H 1S 0.50792 17 2S 0.26861 18 3PX 0.00260 19 3PY 0.00260 20 3PZ 0.00936 21 3 N 1S 1.99291 22 2S 0.85589 23 2PX 0.64803 24 2PY 0.64803 25 2PZ 0.95444 26 3S 1.09411 27 3PX 0.39085 28 3PY 0.39085 29 3PZ 0.41325 30 4XX -0.01898 31 4YY -0.01898 32 4ZZ -0.00956 33 4XY 0.00000 34 4XZ 0.01377 35 4YZ 0.01377 Condensed to atoms (all electrons): 1 2 3 1 C 4.643735 0.352566 0.844231 2 H 0.352566 0.472547 -0.034037 3 N 0.844231 -0.034037 6.558198 Mulliken charges: 1 1 C 0.159468 2 H 0.208924 3 N -0.368392 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.368392 3 N -0.368392 Electronic spatial extent (au): = 48.9842 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.8939 Tot= 2.8939 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.3839 YY= -11.3839 ZZ= -9.5663 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6059 YY= -0.6059 ZZ= 1.2117 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -6.8715 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1406 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1406 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.2812 YYYY= -10.2812 ZZZZ= -35.0418 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.4271 XXZZ= -8.6705 YYZZ= -8.6705 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.384035681385D+01 E-N=-2.652702024146D+02 KE= 9.253914885025D+01 Symmetry A1 KE= 8.689548264767D+01 Symmetry A2 KE=-5.503362530810D-51 Symmetry B1 KE= 2.821833101286D+00 Symmetry B2 KE= 2.821833101286D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.360536 21.963351 2 O -10.246153 15.873846 3 O -0.919894 2.298446 4 O -0.607639 1.304347 5 O -0.380648 2.007752 6 O -0.359346 1.410917 7 O -0.359346 1.410917 8 V 0.019246 1.596129 9 V 0.019246 1.596129 10 V 0.082054 1.152047 11 V 0.277866 1.194032 12 V 0.519836 1.974326 13 V 0.519836 1.974326 14 V 0.633829 1.848746 15 V 0.690033 1.974027 16 V 0.769928 2.703832 17 V 0.769928 2.703832 18 V 0.801518 2.317373 19 V 1.079570 3.651430 20 V 1.437258 2.667233 21 V 1.437258 2.667233 22 V 1.438736 2.508298 23 V 1.506375 2.605396 24 V 1.506375 2.605396 25 V 1.949294 3.062835 26 V 1.949294 3.062835 27 V 2.109522 3.184632 28 V 2.109522 3.184632 29 V 2.387287 3.877924 30 V 2.842140 4.097821 31 V 2.842140 4.097821 32 V 2.858597 5.179039 33 V 3.522085 7.344376 34 V 3.848713 10.055634 35 V 4.694308 9.172765 Total kinetic energy from orbitals= 9.253914885025D+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: hcn optimisation Storage needed: 3899 in NPA, 5029 in NBO ( 805306305 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99940 -10.12413 2 C 1 S Val( 2S) 0.98726 -0.23791 3 C 1 S Ryd( 3S) 0.00805 0.87936 4 C 1 S Ryd( 4S) 0.00006 3.62255 5 C 1 px Val( 2p) 0.91668 -0.12770 6 C 1 px Ryd( 3p) 0.00030 0.52025 7 C 1 py Val( 2p) 0.91668 -0.12770 8 C 1 py Ryd( 3p) 0.00030 0.52025 9 C 1 pz Val( 2p) 1.08387 0.04330 10 C 1 pz Ryd( 3p) 0.01231 0.71266 11 C 1 dxy Ryd( 3d) 0.00000 1.72943 12 C 1 dxz Ryd( 3d) 0.00062 2.38641 13 C 1 dyz Ryd( 3d) 0.00062 2.38641 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.72943 15 C 1 dz2 Ryd( 3d) 0.00073 3.49745 16 H 2 S Val( 1S) 0.76435 0.02326 17 H 2 S Ryd( 2S) 0.00043 0.49904 18 H 2 px Ryd( 2p) 0.00009 2.15538 19 H 2 py Ryd( 2p) 0.00009 2.15538 20 H 2 pz Ryd( 2p) 0.00054 3.07718 21 N 3 S Cor( 1S) 1.99972 -14.10815 22 N 3 S Val( 2S) 1.60761 -0.60463 23 N 3 S Ryd( 3S) 0.00752 1.60605 24 N 3 S Ryd( 4S) 0.00001 3.81844 25 N 3 px Val( 2p) 1.07791 -0.16398 26 N 3 px Ryd( 3p) 0.00010 0.75043 27 N 3 py Val( 2p) 1.07791 -0.16398 28 N 3 py Ryd( 3p) 0.00010 0.75043 29 N 3 pz Val( 2p) 1.51972 -0.19378 30 N 3 pz Ryd( 3p) 0.00257 0.76381 31 N 3 dxy Ryd( 3d) 0.00000 1.72624 32 N 3 dxz Ryd( 3d) 0.00429 1.81778 33 N 3 dyz Ryd( 3d) 0.00429 1.81778 34 N 3 dx2y2 Ryd( 3d) 0.00000 1.72624 35 N 3 dz2 Ryd( 3d) 0.00585 2.52523 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.07312 1.99940 3.90449 0.02299 5.92688 H 2 0.23450 0.00000 0.76435 0.00115 0.76550 N 3 -0.30762 1.99972 5.28316 0.02474 7.30762 ======================================================================= * Total * 0.00000 3.99912 9.95200 0.04889 14.00000 Natural Population -------------------------------------------------------- Core 3.99912 ( 99.9780% of 4) Valence 9.95200 ( 99.5200% of 10) Natural Minimal Basis 13.95111 ( 99.6508% of 14) Natural Rydberg Basis 0.04889 ( 0.3492% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.99)2p( 2.92)3S( 0.01)3p( 0.01) H 2 1S( 0.76) N 3 [core]2S( 1.61)2p( 3.68)3S( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 13.97107 0.02893 2 4 0 1 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99912 ( 99.978% of 4) Valence Lewis 9.97195 ( 99.720% of 10) ================== ============================ Total Lewis 13.97107 ( 99.793% of 14) ----------------------------------------------------- Valence non-Lewis 0.01365 ( 0.097% of 14) Rydberg non-Lewis 0.01528 ( 0.109% of 14) ================== ============================ Total non-Lewis 0.02893 ( 0.207% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99481) BD ( 1) C 1 - H 2 ( 62.00%) 0.7874* C 1 s( 53.25%)p 0.88( 46.71%)d 0.00( 0.04%) 0.0002 -0.7287 -0.0391 -0.0023 0.0000 0.0000 0.0000 0.0000 0.6834 -0.0073 0.0000 0.0000 0.0000 0.0000 -0.0195 ( 38.00%) 0.6165* H 2 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0021 0.0000 0.0000 -0.0247 2. (1.99991) BD ( 1) C 1 - N 3 ( 45.88%) 0.6774* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0181 0.0000 0.0000 0.0000 0.0000 0.0000 0.0260 0.0000 0.0000 0.0000 ( 54.12%) 0.7356* N 3 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.9980 0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0630 0.0000 0.0000 0.0000 3. (1.99991) BD ( 2) C 1 - N 3 ( 45.88%) 0.6774* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0181 0.0000 0.0000 0.0000 0.0000 0.0260 0.0000 0.0000 ( 54.12%) 0.7356* N 3 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 0.0098 0.0000 0.0000 0.0000 0.0000 -0.0630 0.0000 0.0000 4. (1.99871) BD ( 3) C 1 - N 3 ( 41.93%) 0.6475* C 1 s( 46.92%)p 1.13( 53.06%)d 0.00( 0.02%) 0.0000 0.6824 -0.0594 -0.0042 0.0000 0.0000 0.0000 0.0000 0.7253 0.0675 0.0000 0.0000 0.0000 0.0000 0.0149 ( 58.07%) 0.7620* N 3 s( 45.33%)p 1.20( 54.27%)d 0.01( 0.39%) 0.0000 0.6707 -0.0595 0.0009 0.0000 0.0000 0.0000 0.0000 -0.7365 -0.0183 0.0000 0.0000 0.0000 0.0000 0.0626 5. (1.99940) 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 6. (1.99972) CR ( 1) N 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 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 7. (1.97861) LP ( 1) N 3 s( 54.92%)p 0.82( 45.01%)d 0.00( 0.06%) -0.0005 0.7405 0.0303 -0.0005 0.0000 0.0000 0.0000 0.0000 0.6704 -0.0268 0.0000 0.0000 0.0000 0.0000 -0.0254 8. (0.01172) RY*( 1) C 1 s( 27.32%)p 2.62( 71.68%)d 0.04( 1.00%) 0.0000 0.0475 0.5174 -0.0574 0.0000 0.0000 0.0000 0.0000 0.0738 -0.8434 0.0000 0.0000 0.0000 0.0000 0.0998 9. (0.00003) RY*( 2) C 1 s( 9.75%)p 0.82( 7.99%)d 8.44( 82.27%) 10. (0.00001) RY*( 3) C 1 s( 66.14%)p 0.31( 20.35%)d 0.20( 13.51%) 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( 96.62%)p 0.00( 0.21%)d 0.03( 3.17%) 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( 0.07%)d99.99( 99.93%) 15. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 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. (0.00043) RY*( 1) H 2 s( 99.85%)p 0.00( 0.15%) -0.0011 0.9992 0.0000 0.0000 -0.0389 19. (0.00009) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 20. (0.00009) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 21. (0.00006) RY*( 4) H 2 s( 0.21%)p99.99( 99.79%) 22. (0.00272) RY*( 1) N 3 s( 70.34%)p 0.40( 28.32%)d 0.02( 1.33%) 0.0000 0.0345 0.8368 0.0452 0.0000 0.0000 0.0000 0.0000 -0.0591 0.5289 0.0000 0.0000 0.0000 0.0000 -0.1155 23. (0.00013) RY*( 2) N 3 s( 27.13%)p 1.89( 51.19%)d 0.80( 21.68%) 0.0000 -0.0247 0.5190 -0.0368 0.0000 0.0000 0.0000 0.0000 -0.0071 -0.7154 0.0000 0.0000 0.0000 0.0000 0.4657 24. (0.00000) RY*( 3) N 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 25. (0.00000) RY*( 4) N 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 26. (0.00000) RY*( 5) N 3 s( 99.70%)p 0.00( 0.25%)d 0.00( 0.05%) 27. (0.00000) RY*( 6) N 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*( 7) N 3 s( 0.00%)p 1.00( 0.40%)d99.99( 99.60%) 29. (0.00000) RY*( 8) N 3 s( 0.00%)p 1.00( 0.40%)d99.99( 99.60%) 30. (0.00000) RY*( 9) N 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*(10) N 3 s( 2.57%)p 8.14( 20.95%)d29.71( 76.48%) 32. (0.01093) BD*( 1) C 1 - H 2 ( 38.00%) 0.6165* C 1 s( 53.25%)p 0.88( 46.71%)d 0.00( 0.04%) -0.0002 0.7287 0.0391 0.0023 0.0000 0.0000 0.0000 0.0000 -0.6834 0.0073 0.0000 0.0000 0.0000 0.0000 0.0195 ( 62.00%) -0.7874* H 2 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0021 0.0000 0.0000 0.0247 33. (0.00000) BD*( 1) C 1 - N 3 ( 54.12%) 0.7356* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) ( 45.88%) -0.6774* N 3 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 34. (0.00000) BD*( 2) C 1 - N 3 ( 54.12%) 0.7356* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) ( 45.88%) -0.6774* N 3 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 35. (0.00272) BD*( 3) C 1 - N 3 ( 58.07%) 0.7620* C 1 s( 46.92%)p 1.13( 53.06%)d 0.00( 0.02%) 0.0000 0.6824 -0.0594 -0.0042 0.0000 0.0000 0.0000 0.0000 0.7253 0.0675 0.0000 0.0000 0.0000 0.0000 0.0149 ( 41.93%) -0.6475* N 3 s( 45.33%)p 1.20( 54.27%)d 0.01( 0.39%) 0.0000 0.6707 -0.0595 0.0009 0.0000 0.0000 0.0000 0.0000 -0.7365 -0.0183 0.0000 0.0000 0.0000 0.0000 0.0626 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 ( 1) C 1 - N 3 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 2) C 1 - N 3 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 7. LP ( 1) N 3 -- -- 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 - H 2 / 22. RY*( 1) N 3 3.17 2.09 0.073 1. BD ( 1) C 1 - H 2 / 35. BD*( 3) C 1 - N 3 2.19 1.56 0.052 4. BD ( 3) C 1 - N 3 / 8. RY*( 1) C 1 0.84 1.85 0.035 4. BD ( 3) C 1 - N 3 / 32. BD*( 1) C 1 - H 2 2.33 1.49 0.053 5. CR ( 1) C 1 / 18. RY*( 1) H 2 0.76 10.62 0.080 5. CR ( 1) C 1 / 22. RY*( 1) N 3 1.58 11.56 0.121 5. CR ( 1) C 1 / 23. RY*( 2) N 3 0.65 11.46 0.077 5. CR ( 1) C 1 / 32. BD*( 1) C 1 - H 2 0.65 10.56 0.074 5. CR ( 1) C 1 / 35. BD*( 3) C 1 - N 3 1.06 11.03 0.097 6. CR ( 1) N 3 / 8. RY*( 1) C 1 5.01 14.90 0.245 6. CR ( 1) N 3 / 32. BD*( 1) C 1 - H 2 2.89 14.54 0.184 7. LP ( 1) N 3 / 8. RY*( 1) C 1 13.38 1.33 0.119 7. LP ( 1) N 3 / 12. RY*( 5) C 1 0.88 3.91 0.053 7. LP ( 1) N 3 / 18. RY*( 1) H 2 0.59 1.03 0.022 7. LP ( 1) N 3 / 32. BD*( 1) C 1 - H 2 8.90 0.97 0.083 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CHN) 1. BD ( 1) C 1 - H 2 1.99481 -0.65421 22(v),35(g) 2. BD ( 1) C 1 - N 3 1.99991 -0.35923 3. BD ( 2) C 1 - N 3 1.99991 -0.35923 4. BD ( 3) C 1 - N 3 1.99871 -1.05985 32(g),8(g) 5. CR ( 1) C 1 1.99940 -10.12437 22(v),35(g),18(v),23(v) 32(g) 6. CR ( 1) N 3 1.99972 -14.10948 8(v),32(v) 7. LP ( 1) N 3 1.97861 -0.53917 8(v),32(v),12(v),18(r) 8. RY*( 1) C 1 0.01172 0.79166 9. RY*( 2) C 1 0.00003 3.42872 10. RY*( 3) C 1 0.00001 1.09860 11. RY*( 4) C 1 0.00000 0.52345 12. RY*( 5) C 1 0.00000 3.36638 13. RY*( 6) C 1 0.00000 1.72943 14. RY*( 7) C 1 0.00000 2.38290 15. RY*( 8) C 1 0.00000 2.38290 16. RY*( 9) C 1 0.00000 1.72943 17. RY*( 10) C 1 0.00000 0.52345 18. RY*( 1) H 2 0.00043 0.49261 19. RY*( 2) H 2 0.00009 2.15538 20. RY*( 3) H 2 0.00009 2.15538 21. RY*( 4) H 2 0.00006 3.07576 22. RY*( 1) N 3 0.00272 1.43300 23. RY*( 2) N 3 0.00013 1.33837 24. RY*( 3) N 3 0.00000 0.74906 25. RY*( 4) N 3 0.00000 0.74906 26. RY*( 5) N 3 0.00000 3.82180 27. RY*( 6) N 3 0.00000 1.72624 28. RY*( 7) N 3 0.00000 1.81830 29. RY*( 8) N 3 0.00000 1.81830 30. RY*( 9) N 3 0.00000 1.72624 31. RY*( 10) N 3 0.00000 2.10361 32. BD*( 1) C 1 - H 2 0.01093 0.43099 33. BD*( 1) C 1 - N 3 0.00000 0.06873 34. BD*( 2) C 1 - N 3 0.00000 0.06873 35. BD*( 3) C 1 - N 3 0.00272 0.90530 ------------------------------- Total Lewis 13.97107 ( 99.7934%) Valence non-Lewis 0.01365 ( 0.0975%) Rydberg non-Lewis 0.01528 ( 0.1092%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-004|FOpt|RB3LYP|6-31G(d,p)|C1H1N1|JZ120 18|24-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integr al=grid=ultrafine pop=(full,nbo)||hcn optimisation||0,1|C,0.,0.,-0.501 7252997|H,0.,0.,-1.5708603241|N,0.,0.,0.6554427538||Version=EM64W-G09R evD.01|State=1-SG|HF=-93.4245815|RMSD=2.836e-009|RMSF=2.642e-005|Dipol e=0.,0.,-1.1385647|Quadrupole=-0.4504422,-0.4504422,0.9008843,0.,0.,0. |PG=C*V [C*(H1C1N1)]||@ HE WHO LAUGHS LAST PROBABLY DIDN'T GET THE JOKE. Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 24 21:13:28 2019. 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: "H:\1styearlab\jz12018_hcn_optf_pop.chk" ---------------- hcn optimisation ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.,-0.5017252997 H,0,0.,0.,-1.5708603241 N,0,0.,0.,0.6554427538 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0691 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1572 calculate D2E/DX2 analytically ! ! A1 L(2,1,3,-1,-1) 180.0 calculate D2E/DX2 analytically ! ! A2 L(2,1,3,-2,-2) 180.0 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 0.000000 0.000000 -0.501725 2 1 0 0.000000 0.000000 -1.570860 3 7 0 0.000000 0.000000 0.655443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.069135 0.000000 3 N 1.157168 2.226303 0.000000 Stoichiometry CHN Framework group C*V[C*(HCN)] Deg. of freedom 2 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 -0.502217 2 1 0 0.000000 0.000000 -1.571352 3 7 0 0.000000 0.000000 0.654951 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.2086343 44.2086343 Standard basis: 6-31G(d,p) (6D, 7F) There are 19 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 19 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 35 basis functions, 63 primitive gaussians, 35 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.8403568139 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 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= 35 RedAO= T EigKep= 6.00D-03 NBF= 19 2 7 7 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 19 2 7 7 Initial guess from the checkpoint file: "H:\1styearlab\jz12018_hcn_optf_pop.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) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=1086722. 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) = -93.4245815253 A.U. after 1 cycles NFock= 1 Conv=0.38D-09 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 35 NBasis= 35 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 35 NOA= 7 NOB= 7 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 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=111 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=1062059. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 9 vectors produced by pass 0 Test12= 1.63D-15 8.33D-09 XBig12= 2.29D+01 3.10D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.63D-15 8.33D-09 XBig12= 1.26D+01 1.70D+00. 9 vectors produced by pass 2 Test12= 1.63D-15 8.33D-09 XBig12= 1.57D-01 1.89D-01. 9 vectors produced by pass 3 Test12= 1.63D-15 8.33D-09 XBig12= 1.53D-04 5.04D-03. 9 vectors produced by pass 4 Test12= 1.63D-15 8.33D-09 XBig12= 9.13D-08 1.14D-04. 5 vectors produced by pass 5 Test12= 1.63D-15 8.33D-09 XBig12= 3.09D-11 2.38D-06. 1 vectors produced by pass 6 Test12= 1.63D-15 8.33D-09 XBig12= 2.38D-14 4.17D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 51 with 9 vectors. Isotropic polarizability for W= 0.000000 11.85 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) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state is 1-SG. 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0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00227 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00227 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05936 2 2S -0.01740 0.35794 3 2PX 0.00000 0.00000 0.34450 4 2PY 0.00000 0.00000 0.00000 0.34450 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.44728 6 3S -0.02109 0.17521 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11165 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11165 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00887 10 4XX -0.00099 -0.01255 0.00000 0.00000 0.00000 11 4YY -0.00099 -0.01255 0.00000 0.00000 0.00000 12 4ZZ -0.00134 0.00097 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 H 1S -0.00288 0.04514 0.00000 0.00000 0.09174 17 2S -0.00040 0.01129 0.00000 0.00000 0.05450 18 3PX 0.00000 0.00000 0.00140 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00140 0.00000 20 3PZ -0.00045 0.00427 0.00000 0.00000 0.00258 21 3 N 1S 0.00000 -0.00111 0.00000 0.00000 -0.00467 22 2S -0.00094 0.01432 0.00000 0.00000 0.05003 23 2PX 0.00000 0.00000 0.05456 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.05456 0.00000 25 2PZ -0.00656 0.07867 0.00000 0.00000 0.11864 26 3S -0.00231 0.00438 0.00000 0.00000 0.01677 27 3PX 0.00000 0.00000 0.06541 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.06541 0.00000 29 3PZ -0.01074 0.08063 0.00000 0.00000 0.02416 30 4XX 0.00002 -0.00141 0.00000 0.00000 -0.00267 31 4YY 0.00002 -0.00141 0.00000 0.00000 -0.00267 32 4ZZ -0.00144 0.01050 0.00000 0.00000 0.01186 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00806 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00806 0.00000 6 7 8 9 10 6 3S 0.16503 7 3PX 0.00000 0.11147 8 3PY 0.00000 0.00000 0.11147 9 3PZ 0.00000 0.00000 0.00000 0.03335 10 4XX -0.00528 0.00000 0.00000 0.00000 0.00112 11 4YY -0.00528 0.00000 0.00000 0.00000 0.00037 12 4ZZ 0.00012 0.00000 0.00000 0.00000 -0.00007 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 H 1S 0.05637 0.00000 0.00000 0.03030 -0.00076 17 2S 0.03719 0.00000 0.00000 0.01013 -0.00014 18 3PX 0.00000 0.00102 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00102 0.00000 0.00000 20 3PZ 0.00188 0.00000 0.00000 0.00018 -0.00007 21 3 N 1S 0.00151 0.00000 0.00000 0.00148 0.00001 22 2S -0.02245 0.00000 0.00000 -0.01547 -0.00098 23 2PX 0.00000 0.04776 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.04776 0.00000 0.00000 25 2PZ 0.02626 0.00000 0.00000 -0.00418 -0.00150 26 3S -0.06215 0.00000 0.00000 -0.01637 -0.00281 27 3PX 0.00000 0.07488 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.07488 0.00000 0.00000 29 3PZ 0.04137 0.00000 0.00000 0.00170 -0.00235 30 4XX -0.00049 0.00000 0.00000 0.00119 0.00009 31 4YY -0.00049 0.00000 0.00000 0.00119 0.00003 32 4ZZ 0.00572 0.00000 0.00000 -0.00192 -0.00020 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00279 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00279 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00112 12 4ZZ -0.00007 0.00191 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00110 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00110 16 2 H 1S -0.00076 0.00438 0.00000 0.00000 0.00000 17 2S -0.00014 0.00368 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 -0.00015 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 -0.00015 20 3PZ -0.00007 0.00006 0.00000 0.00000 0.00000 21 3 N 1S 0.00001 -0.00133 0.00000 0.00000 0.00000 22 2S -0.00098 0.00843 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 0.00539 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00539 25 2PZ -0.00150 -0.00981 0.00000 0.00000 0.00000 26 3S -0.00281 0.01357 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00260 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00260 29 3PZ -0.00235 -0.00526 0.00000 0.00000 0.00000 30 4XX 0.00003 -0.00003 0.00000 0.00000 0.00000 31 4YY 0.00009 -0.00003 0.00000 0.00000 0.00000 32 4ZZ -0.00020 -0.00110 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00066 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00066 16 17 18 19 20 16 2 H 1S 0.20584 17 2S 0.08252 0.10051 18 3PX 0.00000 0.00000 0.00022 19 3PY 0.00000 0.00000 0.00000 0.00022 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00072 21 3 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 22 2S -0.00005 -0.00129 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ -0.00032 -0.01039 0.00000 0.00000 0.00002 26 3S 0.00033 0.00679 0.00000 0.00000 -0.00018 27 3PX 0.00000 0.00000 0.00010 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00010 0.00000 29 3PZ -0.00388 -0.02476 0.00000 0.00000 0.00042 30 4XX 0.00000 0.00024 0.00000 0.00000 0.00000 31 4YY 0.00000 0.00024 0.00000 0.00000 0.00000 32 4ZZ -0.00005 -0.00146 0.00000 0.00000 0.00001 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 N 1S 2.07621 22 2S -0.03251 0.44456 23 2PX 0.00000 0.00000 0.42008 24 2PY 0.00000 0.00000 0.00000 0.42008 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.60660 26 3S -0.04543 0.44089 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.12024 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.12024 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.15850 30 4XX -0.00052 -0.00830 0.00000 0.00000 0.00000 31 4YY -0.00052 -0.00830 0.00000 0.00000 0.00000 32 4ZZ -0.00029 -0.01106 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3S 0.78418 27 3PX 0.00000 0.12762 28 3PY 0.00000 0.00000 0.12762 29 3PZ 0.00000 0.00000 0.00000 0.15582 30 4XX -0.00804 0.00000 0.00000 0.00000 0.00082 31 4YY -0.00804 0.00000 0.00000 0.00000 0.00027 32 4ZZ -0.02464 0.00000 0.00000 0.00000 -0.00021 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4YY 0.00082 32 4ZZ -0.00021 0.00512 33 4XY 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00227 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00227 Gross orbital populations: 1 1 1 C 1S 1.99187 2 2S 0.73689 3 2PX 0.58558 4 2PY 0.58558 5 2PZ 0.81643 6 3S 0.39344 7 3PX 0.34958 8 3PY 0.34958 9 3PZ 0.05046 10 4XX -0.02607 11 4YY -0.02607 12 4ZZ 0.01407 13 4XY 0.00000 14 4XZ 0.00959 15 4YZ 0.00959 16 2 H 1S 0.50792 17 2S 0.26861 18 3PX 0.00260 19 3PY 0.00260 20 3PZ 0.00936 21 3 N 1S 1.99291 22 2S 0.85589 23 2PX 0.64803 24 2PY 0.64803 25 2PZ 0.95444 26 3S 1.09411 27 3PX 0.39085 28 3PY 0.39085 29 3PZ 0.41325 30 4XX -0.01898 31 4YY -0.01898 32 4ZZ -0.00956 33 4XY 0.00000 34 4XZ 0.01377 35 4YZ 0.01377 Condensed to atoms (all electrons): 1 2 3 1 C 4.643735 0.352566 0.844231 2 H 0.352566 0.472547 -0.034037 3 N 0.844231 -0.034037 6.558198 Mulliken charges: 1 1 C 0.159468 2 H 0.208924 3 N -0.368392 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.368392 3 N -0.368392 APT charges: 1 1 C -0.049278 2 H 0.245981 3 N -0.196703 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.196703 3 N -0.196703 Electronic spatial extent (au): = 48.9842 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.8939 Tot= 2.8939 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.3839 YY= -11.3839 ZZ= -9.5663 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6059 YY= -0.6059 ZZ= 1.2117 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -6.8715 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1406 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1406 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.2812 YYYY= -10.2812 ZZZZ= -35.0418 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.4271 XXZZ= -8.6705 YYZZ= -8.6705 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.384035681385D+01 E-N=-2.652702025458D+02 KE= 9.253914891239D+01 Symmetry A1 KE= 8.689548267399D+01 Symmetry A2 KE= 7.886463281322D-51 Symmetry B1 KE= 2.821833119203D+00 Symmetry B2 KE= 2.821833119204D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.360536 21.963351 2 O -10.246153 15.873846 3 O -0.919894 2.298446 4 O -0.607639 1.304347 5 O -0.380648 2.007752 6 O -0.359346 1.410917 7 O -0.359346 1.410917 8 V 0.019246 1.596129 9 V 0.019246 1.596129 10 V 0.082054 1.152047 11 V 0.277866 1.194032 12 V 0.519836 1.974326 13 V 0.519836 1.974326 14 V 0.633829 1.848746 15 V 0.690033 1.974027 16 V 0.769928 2.703832 17 V 0.769928 2.703832 18 V 0.801518 2.317373 19 V 1.079570 3.651430 20 V 1.437258 2.667233 21 V 1.437258 2.667233 22 V 1.438736 2.508298 23 V 1.506375 2.605396 24 V 1.506375 2.605396 25 V 1.949294 3.062835 26 V 1.949294 3.062835 27 V 2.109522 3.184632 28 V 2.109522 3.184632 29 V 2.387287 3.877924 30 V 2.842140 4.097821 31 V 2.842140 4.097821 32 V 2.858597 5.179039 33 V 3.522085 7.344376 34 V 3.848713 10.055634 35 V 4.694308 9.172765 Total kinetic energy from orbitals= 9.253914891239D+01 Exact polarizability: 7.774 0.000 7.774 0.000 0.000 19.991 Approx polarizability: 10.128 0.000 10.128 0.000 0.000 38.968 ******************************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: hcn optimisation Storage needed: 3899 in NPA, 5029 in NBO ( 805306305 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99940 -10.12413 2 C 1 S Val( 2S) 0.98726 -0.23791 3 C 1 S Ryd( 3S) 0.00805 0.87936 4 C 1 S Ryd( 4S) 0.00006 3.62255 5 C 1 px Val( 2p) 0.91668 -0.12770 6 C 1 px Ryd( 3p) 0.00030 0.52025 7 C 1 py Val( 2p) 0.91668 -0.12770 8 C 1 py Ryd( 3p) 0.00030 0.52025 9 C 1 pz Val( 2p) 1.08387 0.04330 10 C 1 pz Ryd( 3p) 0.01231 0.71266 11 C 1 dxy Ryd( 3d) 0.00000 1.72943 12 C 1 dxz Ryd( 3d) 0.00062 2.38641 13 C 1 dyz Ryd( 3d) 0.00062 2.38641 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.72943 15 C 1 dz2 Ryd( 3d) 0.00073 3.49745 16 H 2 S Val( 1S) 0.76435 0.02326 17 H 2 S Ryd( 2S) 0.00043 0.49904 18 H 2 px Ryd( 2p) 0.00009 2.15538 19 H 2 py Ryd( 2p) 0.00009 2.15538 20 H 2 pz Ryd( 2p) 0.00054 3.07718 21 N 3 S Cor( 1S) 1.99972 -14.10815 22 N 3 S Val( 2S) 1.60761 -0.60463 23 N 3 S Ryd( 3S) 0.00752 1.60605 24 N 3 S Ryd( 4S) 0.00001 3.81844 25 N 3 px Val( 2p) 1.07791 -0.16398 26 N 3 px Ryd( 3p) 0.00010 0.75043 27 N 3 py Val( 2p) 1.07791 -0.16398 28 N 3 py Ryd( 3p) 0.00010 0.75043 29 N 3 pz Val( 2p) 1.51972 -0.19378 30 N 3 pz Ryd( 3p) 0.00257 0.76381 31 N 3 dxy Ryd( 3d) 0.00000 1.72624 32 N 3 dxz Ryd( 3d) 0.00429 1.81778 33 N 3 dyz Ryd( 3d) 0.00429 1.81778 34 N 3 dx2y2 Ryd( 3d) 0.00000 1.72624 35 N 3 dz2 Ryd( 3d) 0.00585 2.52523 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.07312 1.99940 3.90449 0.02299 5.92688 H 2 0.23450 0.00000 0.76435 0.00115 0.76550 N 3 -0.30762 1.99972 5.28316 0.02474 7.30762 ======================================================================= * Total * 0.00000 3.99912 9.95200 0.04889 14.00000 Natural Population -------------------------------------------------------- Core 3.99912 ( 99.9780% of 4) Valence 9.95200 ( 99.5200% of 10) Natural Minimal Basis 13.95111 ( 99.6508% of 14) Natural Rydberg Basis 0.04889 ( 0.3492% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.99)2p( 2.92)3S( 0.01)3p( 0.01) H 2 1S( 0.76) N 3 [core]2S( 1.61)2p( 3.68)3S( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 13.97107 0.02893 2 4 0 1 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99912 ( 99.978% of 4) Valence Lewis 9.97195 ( 99.720% of 10) ================== ============================ Total Lewis 13.97107 ( 99.793% of 14) ----------------------------------------------------- Valence non-Lewis 0.01365 ( 0.097% of 14) Rydberg non-Lewis 0.01528 ( 0.109% of 14) ================== ============================ Total non-Lewis 0.02893 ( 0.207% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99481) BD ( 1) C 1 - H 2 ( 62.00%) 0.7874* C 1 s( 53.25%)p 0.88( 46.71%)d 0.00( 0.04%) 0.0002 -0.7287 -0.0391 -0.0023 0.0000 0.0000 0.0000 0.0000 0.6834 -0.0073 0.0000 0.0000 0.0000 0.0000 -0.0195 ( 38.00%) 0.6165* H 2 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0021 0.0000 0.0000 -0.0247 2. (1.99991) BD ( 1) C 1 - N 3 ( 45.88%) 0.6774* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0181 0.0000 0.0000 0.0000 0.0000 0.0000 0.0260 0.0000 0.0000 0.0000 ( 54.12%) 0.7356* N 3 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.9980 0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0630 0.0000 0.0000 0.0000 3. (1.99991) BD ( 2) C 1 - N 3 ( 45.88%) 0.6774* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0181 0.0000 0.0000 0.0000 0.0000 0.0260 0.0000 0.0000 ( 54.12%) 0.7356* N 3 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 0.0098 0.0000 0.0000 0.0000 0.0000 -0.0630 0.0000 0.0000 4. (1.99871) BD ( 3) C 1 - N 3 ( 41.93%) 0.6475* C 1 s( 46.92%)p 1.13( 53.06%)d 0.00( 0.02%) 0.0000 0.6824 -0.0594 -0.0042 0.0000 0.0000 0.0000 0.0000 0.7253 0.0675 0.0000 0.0000 0.0000 0.0000 0.0149 ( 58.07%) 0.7620* N 3 s( 45.33%)p 1.20( 54.27%)d 0.01( 0.39%) 0.0000 0.6707 -0.0595 0.0009 0.0000 0.0000 0.0000 0.0000 -0.7365 -0.0183 0.0000 0.0000 0.0000 0.0000 0.0626 5. (1.99940) 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 6. (1.99972) CR ( 1) N 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 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 7. (1.97861) LP ( 1) N 3 s( 54.92%)p 0.82( 45.01%)d 0.00( 0.06%) -0.0005 0.7405 0.0303 -0.0005 0.0000 0.0000 0.0000 0.0000 0.6704 -0.0268 0.0000 0.0000 0.0000 0.0000 -0.0254 8. (0.01172) RY*( 1) C 1 s( 27.32%)p 2.62( 71.68%)d 0.04( 1.00%) 0.0000 0.0475 0.5174 -0.0574 0.0000 0.0000 0.0000 0.0000 0.0738 -0.8434 0.0000 0.0000 0.0000 0.0000 0.0998 9. (0.00003) RY*( 2) C 1 s( 9.75%)p 0.82( 7.99%)d 8.44( 82.27%) 10. (0.00001) RY*( 3) C 1 s( 66.14%)p 0.31( 20.35%)d 0.20( 13.51%) 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( 96.62%)p 0.00( 0.21%)d 0.03( 3.17%) 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( 0.07%)d99.99( 99.93%) 15. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 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. (0.00043) RY*( 1) H 2 s( 99.85%)p 0.00( 0.15%) -0.0011 0.9992 0.0000 0.0000 -0.0389 19. (0.00009) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 20. (0.00009) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 21. (0.00006) RY*( 4) H 2 s( 0.21%)p99.99( 99.79%) 22. (0.00272) RY*( 1) N 3 s( 70.34%)p 0.40( 28.32%)d 0.02( 1.33%) 0.0000 0.0345 0.8368 0.0452 0.0000 0.0000 0.0000 0.0000 -0.0591 0.5289 0.0000 0.0000 0.0000 0.0000 -0.1155 23. (0.00013) RY*( 2) N 3 s( 27.13%)p 1.89( 51.19%)d 0.80( 21.68%) 0.0000 -0.0247 0.5190 -0.0368 0.0000 0.0000 0.0000 0.0000 -0.0071 -0.7154 0.0000 0.0000 0.0000 0.0000 0.4657 24. (0.00000) RY*( 3) N 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 25. (0.00000) RY*( 4) N 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 26. (0.00000) RY*( 5) N 3 s( 99.70%)p 0.00( 0.25%)d 0.00( 0.05%) 27. (0.00000) RY*( 6) N 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*( 7) N 3 s( 0.00%)p 1.00( 0.40%)d99.99( 99.60%) 29. (0.00000) RY*( 8) N 3 s( 0.00%)p 1.00( 0.40%)d99.99( 99.60%) 30. (0.00000) RY*( 9) N 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*(10) N 3 s( 2.57%)p 8.14( 20.95%)d29.71( 76.48%) 32. (0.01093) BD*( 1) C 1 - H 2 ( 38.00%) 0.6165* C 1 s( 53.25%)p 0.88( 46.71%)d 0.00( 0.04%) -0.0002 0.7287 0.0391 0.0023 0.0000 0.0000 0.0000 0.0000 -0.6834 0.0073 0.0000 0.0000 0.0000 0.0000 0.0195 ( 62.00%) -0.7874* H 2 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0021 0.0000 0.0000 0.0247 33. (0.00000) BD*( 1) C 1 - N 3 ( 54.12%) 0.7356* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) ( 45.88%) -0.6774* N 3 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 34. (0.00000) BD*( 2) C 1 - N 3 ( 54.12%) 0.7356* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) ( 45.88%) -0.6774* N 3 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 35. (0.00272) BD*( 3) C 1 - N 3 ( 58.07%) 0.7620* C 1 s( 46.92%)p 1.13( 53.06%)d 0.00( 0.02%) 0.0000 0.6824 -0.0594 -0.0042 0.0000 0.0000 0.0000 0.0000 0.7253 0.0675 0.0000 0.0000 0.0000 0.0000 0.0149 ( 41.93%) -0.6475* N 3 s( 45.33%)p 1.20( 54.27%)d 0.01( 0.39%) 0.0000 0.6707 -0.0595 0.0009 0.0000 0.0000 0.0000 0.0000 -0.7365 -0.0183 0.0000 0.0000 0.0000 0.0000 0.0626 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 ( 1) C 1 - N 3 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 2) C 1 - N 3 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 7. LP ( 1) N 3 -- -- 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 - H 2 / 22. RY*( 1) N 3 3.17 2.09 0.073 1. BD ( 1) C 1 - H 2 / 35. BD*( 3) C 1 - N 3 2.19 1.56 0.052 4. BD ( 3) C 1 - N 3 / 8. RY*( 1) C 1 0.84 1.85 0.035 4. BD ( 3) C 1 - N 3 / 32. BD*( 1) C 1 - H 2 2.33 1.49 0.053 5. CR ( 1) C 1 / 18. RY*( 1) H 2 0.76 10.62 0.080 5. CR ( 1) C 1 / 22. RY*( 1) N 3 1.58 11.56 0.121 5. CR ( 1) C 1 / 23. RY*( 2) N 3 0.65 11.46 0.077 5. CR ( 1) C 1 / 32. BD*( 1) C 1 - H 2 0.65 10.56 0.074 5. CR ( 1) C 1 / 35. BD*( 3) C 1 - N 3 1.06 11.03 0.097 6. CR ( 1) N 3 / 8. RY*( 1) C 1 5.01 14.90 0.245 6. CR ( 1) N 3 / 32. BD*( 1) C 1 - H 2 2.89 14.54 0.184 7. LP ( 1) N 3 / 8. RY*( 1) C 1 13.38 1.33 0.119 7. LP ( 1) N 3 / 12. RY*( 5) C 1 0.88 3.91 0.053 7. LP ( 1) N 3 / 18. RY*( 1) H 2 0.59 1.03 0.022 7. LP ( 1) N 3 / 32. BD*( 1) C 1 - H 2 8.90 0.97 0.083 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CHN) 1. BD ( 1) C 1 - H 2 1.99481 -0.65421 22(v),35(g) 2. BD ( 1) C 1 - N 3 1.99991 -0.35923 3. BD ( 2) C 1 - N 3 1.99991 -0.35923 4. BD ( 3) C 1 - N 3 1.99871 -1.05985 32(g),8(g) 5. CR ( 1) C 1 1.99940 -10.12437 22(v),35(g),18(v),23(v) 32(g) 6. CR ( 1) N 3 1.99972 -14.10948 8(v),32(v) 7. LP ( 1) N 3 1.97861 -0.53917 8(v),32(v),12(v),18(r) 8. RY*( 1) C 1 0.01172 0.79166 9. RY*( 2) C 1 0.00003 3.42872 10. RY*( 3) C 1 0.00001 1.09860 11. RY*( 4) C 1 0.00000 0.52345 12. RY*( 5) C 1 0.00000 3.36638 13. RY*( 6) C 1 0.00000 1.72943 14. RY*( 7) C 1 0.00000 2.38290 15. RY*( 8) C 1 0.00000 2.38290 16. RY*( 9) C 1 0.00000 1.72943 17. RY*( 10) C 1 0.00000 0.52345 18. RY*( 1) H 2 0.00043 0.49261 19. RY*( 2) H 2 0.00009 2.15538 20. RY*( 3) H 2 0.00009 2.15538 21. RY*( 4) H 2 0.00006 3.07576 22. RY*( 1) N 3 0.00272 1.43300 23. RY*( 2) N 3 0.00013 1.33837 24. RY*( 3) N 3 0.00000 0.74906 25. RY*( 4) N 3 0.00000 0.74906 26. RY*( 5) N 3 0.00000 3.82180 27. RY*( 6) N 3 0.00000 1.72624 28. RY*( 7) N 3 0.00000 1.81830 29. RY*( 8) N 3 0.00000 1.81830 30. RY*( 9) N 3 0.00000 1.72624 31. RY*( 10) N 3 0.00000 2.10361 32. BD*( 1) C 1 - H 2 0.01093 0.43099 33. BD*( 1) C 1 - N 3 0.00000 0.06873 34. BD*( 2) C 1 - N 3 0.00000 0.06873 35. BD*( 3) C 1 - N 3 0.00272 0.90530 ------------------------------- Total Lewis 13.97107 ( 99.7934%) Valence non-Lewis 0.01365 ( 0.0975%) Rydberg non-Lewis 0.01528 ( 0.1092%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 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 --- 0.0008 0.0008 0.0011 5.8566 5.8566 769.5466 Low frequencies --- 769.5466 2213.5193 3475.0283 Diagonal vibrational polarizability: 1.6048964 1.6048964 0.1389577 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 PI PI SG Frequencies -- 769.5466 769.5466 2213.5193 Red. masses -- 1.3421 1.3421 5.0907 Frc consts -- 0.4683 0.4683 14.6958 IR Inten -- 35.3170 35.3170 2.0552 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.00 0.00 0.16 0.00 0.00 0.00 0.41 2 1 -0.99 0.00 0.00 0.00 -0.99 0.00 0.00 0.00 0.81 3 7 -0.07 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 -0.41 4 SG Frequencies -- 3475.0283 Red. masses -- 1.1912 Frc consts -- 8.4753 IR Inten -- 57.2891 Atom AN X Y Z 1 6 0.00 0.00 -0.12 2 1 0.00 0.00 0.99 3 7 0.00 0.00 0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 7 and mass 14.00307 Molecular mass: 27.01090 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 40.82327 40.82327 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 2.12168 Rotational constant (GHZ): 44.208634 Zero-point vibrational energy 43230.9 (Joules/Mol) 10.33243 (Kcal/Mol) Vibrational temperatures: 1107.20 1107.20 3184.76 4999.78 (Kelvin) Zero-point correction= 0.016466 (Hartree/Particle) Thermal correction to Energy= 0.019002 Thermal correction to Enthalpy= 0.019946 Thermal correction to Gibbs Free Energy= -0.002907 Sum of electronic and zero-point Energies= -93.408116 Sum of electronic and thermal Energies= -93.405580 Sum of electronic and thermal Enthalpies= -93.404636 Sum of electronic and thermal Free Energies= -93.427489 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 11.924 6.378 48.099 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.816 Rotational 0.592 1.987 11.815 Vibrational 10.443 1.410 0.468 Q Log10(Q) Ln(Q) Total Bot 0.217401D+02 1.337261 3.079157 Total V=0 0.814661D+09 8.910977 20.518282 Vib (Bot) 0.280377D-07 -7.552258 -17.389717 Vib (V=0) 0.105065D+01 0.021458 0.049408 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.551777D+07 6.741764 15.523485 Rotational 0.140526D+03 2.147755 4.945390 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000063155 2 1 0.000000000 0.000000000 0.000043826 3 7 0.000000000 0.000000000 0.000019329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063155 RMS 0.000026422 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043826 RMS 0.000023950 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 A1 A2 R1 0.40765 R2 -0.01331 1.30370 A1 0.00000 0.00000 0.06712 A2 0.00000 0.00000 0.00000 0.06712 ITU= 0 Eigenvalues --- 0.06712 0.06712 0.40745 1.30390 Angle between quadratic step and forces= 16.49 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02037 -0.00004 0.00000 -0.00011 -0.00011 2.02027 R2 2.18673 0.00002 0.00000 0.00001 0.00001 2.18674 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000067 0.001800 YES RMS Displacement 0.000041 0.001200 YES Predicted change in Energy=-2.478793D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0691 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1572 -DE/DX = 0.0 ! ! A1 L(2,1,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-004|Freq|RB3LYP|6-31G(d,p)|C1H1N1|JZ120 18|24-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3L YP/6-31G(d,p) Freq||hcn optimisation||0,1|C,0.,0.,-0.5017252997|H,0.,0 .,-1.5708603241|N,0.,0.,0.6554427538||Version=EM64W-G09RevD.01|State=1 -SG|HF=-93.4245815|RMSD=3.757e-010|RMSF=2.642e-005|ZeroPoint=0.0164658 |Thermal=0.0190018|Dipole=0.,0.,-1.1385648|DipoleDeriv=0.0403679,0.,0. ,0.,0.0403679,0.,0.,0.,-0.2285713,0.249646,0.,0.,0.,0.249646,0.,0.,0., 0.2386516,-0.2900139,0.,0.,0.,-0.2900139,0.,0.,0.,-0.0100803|Polar=7.7 743516,0.,7.7743516,0.,0.,19.991248|PG=C*V [C*(H1C1N1)]|NImag=0||0.060 88181,0.,0.06088181,0.,0.,1.73796352,-0.03165780,0.,0.,0.01646467,0.,- 0.03165780,0.,0.,0.01646467,0.,0.,-0.42095290,0.,0.,0.40764572,-0.0292 2401,0.,0.,0.01519313,0.,0.,0.01403087,0.,-0.02922401,0.,0.,0.01519313 ,0.,0.,0.01403087,0.,0.,-1.31701062,0.,0.,0.01330718,0.,0.,1.30370344| |0.,0.,0.00006315,0.,0.,-0.00004383,0.,0.,-0.00001933|||@ THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE; ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C. EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 24 21:13:58 2019.