Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3164. 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 22-Feb-2017 ****************************************** %chk=H:\1styearlab\YWU_co_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; --------------- co optimisation --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0. 0. 0.53931 C 0. 0. -0.71909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2584 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 8 0 0.000000 0.000000 0.539314 2 6 0 0.000000 0.000000 -0.719086 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.539314 2 6 0 0.000000 0.000000 -0.719086 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 46.5474347 46.5474347 Standard basis: 6-31G(d,p) (6D, 7F) There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 20.1847632011 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.11D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=994323. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -113.284437062 A.U. after 12 cycles NFock= 12 Conv=0.14D-08 -V/T= 2.0125 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.25913 -10.34011 -1.09323 -0.57102 -0.43026 Alpha occ. eigenvalues -- -0.43026 -0.38076 Alpha virt. eigenvalues -- -0.06476 -0.06476 0.23650 0.51383 0.51383 Alpha virt. eigenvalues -- 0.56521 0.58926 0.81419 0.91296 0.91296 Alpha virt. eigenvalues -- 1.32362 1.46874 1.46874 1.51951 1.51951 Alpha virt. eigenvalues -- 1.88443 1.88443 2.18109 2.46927 2.46927 Alpha virt. eigenvalues -- 2.80642 3.57088 3.87663 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.25913 -10.34011 -1.09323 -0.57102 -0.43026 1 1 O 1S 0.99289 -0.00015 -0.20278 -0.11440 0.00000 2 2S 0.02585 0.00025 0.45849 0.25618 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.56505 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00087 0.00026 -0.15118 0.43145 0.00000 6 3S 0.01139 -0.00171 0.40600 0.42561 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.35765 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.00096 0.00233 -0.05226 0.20811 0.00000 10 4XX -0.00779 0.00029 -0.00518 0.00017 0.00000 11 4YY -0.00779 0.00029 -0.00518 0.00017 0.00000 12 4ZZ -0.00752 -0.00113 0.01052 -0.03250 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03149 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00004 0.99292 -0.09975 0.15552 0.00000 17 2S 0.00058 0.04662 0.20102 -0.35546 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.30315 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00017 0.00295 0.18438 -0.08592 0.00000 21 3S -0.00248 -0.00366 0.05326 -0.31181 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.14955 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00162 0.00018 -0.01276 0.01022 0.00000 25 4XX 0.00002 -0.00974 -0.01820 0.01326 0.00000 26 4YY 0.00002 -0.00974 -0.01820 0.01326 0.00000 27 4ZZ -0.00045 -0.00811 0.02838 0.00698 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.03451 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O V V V Eigenvalues -- -0.43026 -0.38076 -0.06476 -0.06476 0.23650 1 1 O 1S 0.00000 -0.00277 0.00000 0.00000 -0.10731 2 2S 0.00000 -0.01427 0.00000 0.00000 0.18040 3 2PX 0.00000 0.00000 -0.39862 0.00000 0.00000 4 2PY 0.56505 0.00000 0.00000 -0.39862 0.00000 5 2PZ 0.00000 0.34957 0.00000 0.00000 -0.24633 6 3S 0.00000 0.04533 0.00000 0.00000 1.77723 7 3PX 0.00000 0.00000 -0.37901 0.00000 0.00000 8 3PY 0.35765 0.00000 0.00000 -0.37901 0.00000 9 3PZ 0.00000 0.19771 0.00000 0.00000 -0.87911 10 4XX 0.00000 -0.00193 0.00000 0.00000 -0.04214 11 4YY 0.00000 -0.00193 0.00000 0.00000 -0.04214 12 4ZZ 0.00000 -0.00894 0.00000 0.00000 0.01090 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.00890 0.00000 0.00000 15 4YZ -0.03149 0.00000 0.00000 -0.00890 0.00000 16 2 C 1S 0.00000 -0.13522 0.00000 0.00000 0.06436 17 2S 0.00000 0.26223 0.00000 0.00000 0.00836 18 2PX 0.00000 0.00000 0.57043 0.00000 0.00000 19 2PY 0.30315 0.00000 0.00000 0.57043 0.00000 20 2PZ 0.00000 -0.44127 0.00000 0.00000 -0.27215 21 3S 0.00000 0.55941 0.00000 0.00000 -1.62326 22 3PX 0.00000 0.00000 0.53578 0.00000 0.00000 23 3PY 0.14955 0.00000 0.00000 0.53578 0.00000 24 3PZ 0.00000 -0.14539 0.00000 0.00000 -1.66846 25 4XX 0.00000 0.00354 0.00000 0.00000 -0.00621 26 4YY 0.00000 0.00354 0.00000 0.00000 -0.00621 27 4ZZ 0.00000 -0.04548 0.00000 0.00000 0.01774 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.00918 0.00000 0.00000 30 4YZ 0.03451 0.00000 0.00000 -0.00918 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.51383 0.51383 0.56521 0.58926 0.81419 1 1 O 1S 0.00000 0.00000 0.01399 -0.03053 -0.00101 2 2S 0.00000 0.00000 -0.19412 0.05510 -0.60800 3 2PX -0.08063 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.08063 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.02225 -0.46166 -0.68062 6 3S 0.00000 0.00000 0.17695 -0.39720 1.01637 7 3PX -0.10114 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.10114 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.19766 0.01749 1.09482 10 4XX 0.00000 0.00000 -0.05040 0.04738 -0.22227 11 4YY 0.00000 0.00000 -0.05040 0.04738 -0.22227 12 4ZZ 0.00000 0.00000 -0.02638 -0.20938 -0.24123 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.06637 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.06637 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.03022 0.06164 0.03371 17 2S 0.00000 0.00000 -1.01088 -1.01099 0.48398 18 2PX -1.01001 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -1.01001 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.76312 -0.75261 0.17368 21 3S 0.00000 0.00000 1.29754 1.15324 -0.26887 22 3PX 1.17337 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 1.17337 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -0.65487 0.81583 -0.15260 25 4XX 0.00000 0.00000 -0.07302 -0.08848 -0.03149 26 4YY 0.00000 0.00000 -0.07302 -0.08848 -0.03149 27 4ZZ 0.00000 0.00000 -0.10005 0.08363 0.23970 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.03169 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.03169 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.91296 0.91296 1.32362 1.46874 1.46874 1 1 O 1S 0.00000 0.00000 -0.09405 0.00000 0.00000 2 2S 0.00000 0.00000 -1.68858 0.00000 0.00000 3 2PX -0.93568 0.00000 0.00000 0.00000 -0.09427 4 2PY 0.00000 -0.93568 0.00000 -0.09427 0.00000 5 2PZ 0.00000 0.00000 0.37627 0.00000 0.00000 6 3S 0.00000 0.00000 4.94885 0.00000 0.00000 7 3PX 1.24188 0.00000 0.00000 0.00000 -0.12035 8 3PY 0.00000 1.24188 0.00000 -0.12035 0.00000 9 3PZ 0.00000 0.00000 -1.82139 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.34563 0.00000 0.00000 11 4YY 0.00000 0.00000 -0.34563 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.60679 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.03065 0.00000 0.00000 0.00000 -0.58405 15 4YZ 0.00000 0.03065 0.00000 -0.58405 0.00000 16 2 C 1S 0.00000 0.00000 -0.02634 0.00000 0.00000 17 2S 0.00000 0.00000 0.11131 0.00000 0.00000 18 2PX 0.07581 0.00000 0.00000 0.00000 -0.21750 19 2PY 0.00000 0.07581 0.00000 -0.21750 0.00000 20 2PZ 0.00000 0.00000 -0.18098 0.00000 0.00000 21 3S 0.00000 0.00000 -2.62858 0.00000 0.00000 22 3PX -0.49011 0.00000 0.00000 0.00000 0.11307 23 3PY 0.00000 -0.49011 0.00000 0.11307 0.00000 24 3PZ 0.00000 0.00000 -1.69863 0.00000 0.00000 25 4XX 0.00000 0.00000 0.06723 0.00000 0.00000 26 4YY 0.00000 0.00000 0.06723 0.00000 0.00000 27 4ZZ 0.00000 0.00000 -0.16037 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.00694 0.00000 0.00000 0.00000 0.63984 30 4YZ 0.00000 -0.00694 0.00000 0.63984 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 1.51951 1.51951 1.88443 1.88443 2.18109 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.00436 2 2S 0.00000 0.00000 0.00000 0.00000 -0.39625 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 0.00000 0.00000 0.00000 0.00000 0.54946 6 3S 0.00000 0.00000 0.00000 0.00000 0.01787 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 0.00000 0.00000 0.00000 0.00000 -0.27114 10 4XX 0.00000 0.50350 0.00000 0.71043 -0.24365 11 4YY 0.00000 -0.50350 0.00000 -0.71043 -0.24365 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.15426 13 4XY 0.58140 0.00000 0.82033 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 C 1S 0.00000 0.00000 0.00000 0.00000 -0.07368 17 2S 0.00000 0.00000 0.00000 0.00000 -0.10831 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.06064 21 3S 0.00000 0.00000 0.00000 0.00000 0.44816 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.41554 25 4XX 0.00000 0.65413 0.00000 -0.57475 -0.62672 26 4YY 0.00000 -0.65413 0.00000 0.57475 -0.62672 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.92287 28 4XY 0.75532 0.00000 -0.66367 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 2.46927 2.46927 2.80642 3.57088 3.87663 1 1 O 1S 0.00000 0.00000 -0.05284 -0.50026 0.03153 2 2S 0.00000 0.00000 -0.70446 0.00945 0.03358 3 2PX 0.00000 0.02808 0.00000 0.00000 0.00000 4 2PY 0.02808 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.23281 0.19614 -0.25384 6 3S 0.00000 0.00000 2.76122 4.87823 -0.13404 7 3PX 0.00000 -0.45295 0.00000 0.00000 0.00000 8 3PY -0.45295 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.67753 -0.99212 -0.29962 10 4XX 0.00000 0.00000 -0.68078 -1.72292 0.06452 11 4YY 0.00000 0.00000 -0.68078 -1.72292 0.06452 12 4ZZ 0.00000 0.00000 1.42268 -1.46207 0.49045 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.97748 0.00000 0.00000 0.00000 15 4YZ 0.97748 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 -0.00991 -0.04950 -0.44382 17 2S 0.00000 0.00000 -1.09685 0.19712 3.07513 18 2PX 0.00000 0.19533 0.00000 0.00000 0.00000 19 2PY 0.19533 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -1.22191 0.00330 -0.34189 21 3S 0.00000 0.00000 -1.38376 -1.51792 0.64543 22 3PX 0.00000 0.27910 0.00000 0.00000 0.00000 23 3PY 0.27910 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -0.84621 -0.98111 -0.04385 25 4XX 0.00000 0.00000 0.39632 -0.08229 -1.68210 26 4YY 0.00000 0.00000 0.39632 -0.08229 -1.68210 27 4ZZ 0.00000 0.00000 -0.83464 -0.08945 -2.09092 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.95570 0.00000 0.00000 0.00000 30 4YZ 0.95570 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 O 1S 2.08007 2 2S -0.19316 0.55343 3 2PX 0.00000 0.00000 0.63855 4 2PY 0.00000 0.00000 0.00000 0.63855 5 2PZ -0.04107 0.07241 0.00000 0.00000 0.66242 6 3S -0.23967 0.58966 0.00000 0.00000 0.27617 7 3PX 0.00000 0.00000 0.40417 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.40417 0.00000 9 3PZ -0.02943 0.05302 0.00000 0.00000 0.33362 10 4XX -0.01341 -0.00501 0.00000 0.00000 0.00037 11 4YY -0.01341 -0.00501 0.00000 0.00000 0.00037 12 4ZZ -0.01171 -0.00714 0.00000 0.00000 -0.03746 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03559 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.03559 0.00000 16 2 C 1S 0.00540 -0.00744 0.00000 0.00000 0.07034 17 2S -0.00051 -0.00523 0.00000 0.00000 -0.18415 18 2PX 0.00000 0.00000 0.34258 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.34258 0.00000 20 2PZ -0.05234 0.13765 0.00000 0.00000 -0.43841 21 3S 0.04172 -0.12702 0.00000 0.00000 0.10594 22 3PX 0.00000 0.00000 0.16901 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.16901 0.00000 24 3PZ 0.00042 -0.00241 0.00000 0.00000 -0.08897 25 4XX 0.00438 -0.01000 0.00000 0.00000 0.01942 26 4YY 0.00438 -0.01000 0.00000 0.00000 0.01942 27 4ZZ -0.01374 0.03087 0.00000 0.00000 -0.03436 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03900 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03900 0.00000 6 7 8 9 10 6 3S 0.69633 7 3PX 0.00000 0.25582 8 3PY 0.00000 0.00000 0.25582 9 3PZ 0.15261 0.00000 0.00000 0.17028 10 4XX -0.00441 0.00000 0.00000 -0.00014 0.00018 11 4YY -0.00441 0.00000 0.00000 -0.00014 0.00018 12 4ZZ -0.02010 0.00000 0.00000 -0.01815 0.00003 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.02253 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.02253 0.00000 0.00000 16 2 C 1S 0.03574 0.00000 0.00000 0.02632 0.00218 17 2S -0.11572 0.00000 0.00000 -0.06506 -0.00320 18 2PX 0.00000 0.21684 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.21684 0.00000 0.00000 20 2PZ 0.03656 0.00000 0.00000 -0.22951 -0.00023 21 3S -0.17150 0.00000 0.00000 0.08584 -0.00278 22 3PX 0.00000 0.10697 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.10697 0.00000 0.00000 24 3PZ -0.01489 0.00000 0.00000 -0.05190 0.00072 25 4XX -0.00314 0.00000 0.00000 0.00878 0.00017 26 4YY -0.00314 0.00000 0.00000 0.00878 0.00017 27 4ZZ 0.02488 0.00000 0.00000 -0.01808 -0.00011 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.02469 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.02469 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00018 12 4ZZ 0.00003 0.00261 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00198 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00198 16 2 C 1S 0.00218 -0.01204 0.00000 0.00000 0.00000 17 2S -0.00320 0.02253 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.01909 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.01909 20 2PZ -0.00023 0.01735 0.00000 0.00000 0.00000 21 3S -0.00278 0.01143 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.00942 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.00942 24 3PZ 0.00072 0.00169 0.00000 0.00000 0.00000 25 4XX 0.00017 -0.00129 0.00000 0.00000 0.00000 26 4YY 0.00017 -0.00129 0.00000 0.00000 0.00000 27 4ZZ -0.00011 0.00098 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00217 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00217 16 17 18 19 20 16 2 C 1S 2.07660 17 2S -0.12899 0.47540 18 2PX 0.00000 0.00000 0.18380 19 2PY 0.00000 0.00000 0.00000 0.18380 20 2PZ 0.06169 -0.09594 0.00000 0.00000 0.47221 21 3S -0.26616 0.53613 0.00000 0.00000 -0.42050 22 3PX 0.00000 0.00000 0.09067 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.09067 0.00000 24 3PZ 0.04541 -0.08863 0.00000 0.00000 0.12185 25 4XX -0.01254 -0.01580 0.00000 0.00000 -0.01217 26 4YY -0.01254 -0.01580 0.00000 0.00000 -0.01217 27 4ZZ -0.00730 -0.01816 0.00000 0.00000 0.04936 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.02093 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.02093 0.00000 21 22 23 24 25 21 3S 0.82604 22 3PX 0.00000 0.04473 23 3PY 0.00000 0.00000 0.04473 24 3PZ -0.17039 0.00000 0.00000 0.04282 25 4XX -0.00617 0.00000 0.00000 -0.00030 0.00123 26 4YY -0.00617 0.00000 0.00000 -0.00030 0.00123 27 4ZZ -0.05215 0.00000 0.00000 0.01264 -0.00101 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01032 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01032 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00123 27 4ZZ -0.00101 0.00598 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00238 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00238 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.08007 2 2S -0.04514 0.55343 3 2PX 0.00000 0.00000 0.63855 4 2PY 0.00000 0.00000 0.00000 0.63855 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.66242 6 3S -0.04009 0.45028 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.20270 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.20270 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.16732 10 4XX -0.00045 -0.00274 0.00000 0.00000 0.00000 11 4YY -0.00045 -0.00274 0.00000 0.00000 0.00000 12 4ZZ -0.00039 -0.00390 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 C 1S 0.00000 -0.00004 0.00000 0.00000 -0.00102 17 2S -0.00001 -0.00078 0.00000 0.00000 0.03380 18 2PX 0.00000 0.00000 0.02629 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.02629 0.00000 20 2PZ -0.00193 0.03360 0.00000 0.00000 0.11324 21 3S 0.00196 -0.03456 0.00000 0.00000 -0.01520 22 3PX 0.00000 0.00000 0.02482 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.02482 0.00000 24 3PZ 0.00004 -0.00109 0.00000 0.00000 0.00857 25 4XX 0.00000 -0.00045 0.00000 0.00000 -0.00124 26 4YY 0.00000 -0.00045 0.00000 0.00000 -0.00124 27 4ZZ -0.00067 0.00972 0.00000 0.00000 0.01211 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00590 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00590 0.00000 6 7 8 9 10 6 3S 0.69633 7 3PX 0.00000 0.25582 8 3PY 0.00000 0.00000 0.25582 9 3PZ 0.00000 0.00000 0.00000 0.17028 10 4XX -0.00308 0.00000 0.00000 0.00000 0.00018 11 4YY -0.00308 0.00000 0.00000 0.00000 0.00006 12 4ZZ -0.01405 0.00000 0.00000 0.00000 0.00001 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 C 1S 0.00215 0.00000 0.00000 -0.00369 0.00000 17 2S -0.04025 0.00000 0.00000 0.03634 -0.00038 18 2PX 0.00000 0.05675 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.05675 0.00000 0.00000 20 2PZ 0.01183 0.00000 0.00000 0.06709 -0.00004 21 3S -0.09150 0.00000 0.00000 -0.04352 -0.00080 22 3PX 0.00000 0.05553 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.05553 0.00000 0.00000 24 3PZ -0.00955 0.00000 0.00000 0.00470 0.00033 25 4XX -0.00070 0.00000 0.00000 -0.00362 0.00002 26 4YY -0.00070 0.00000 0.00000 -0.00362 0.00001 27 4ZZ 0.00983 0.00000 0.00000 0.00817 -0.00002 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00595 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00595 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00018 12 4ZZ 0.00001 0.00261 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00198 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00198 16 2 C 1S 0.00000 -0.00096 0.00000 0.00000 0.00000 17 2S -0.00038 0.00873 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00437 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00437 20 2PZ -0.00004 0.00774 0.00000 0.00000 0.00000 21 3S -0.00080 0.00436 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00159 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00159 24 3PZ 0.00033 0.00071 0.00000 0.00000 0.00000 25 4XX 0.00001 -0.00025 0.00000 0.00000 0.00000 26 4YY 0.00002 -0.00025 0.00000 0.00000 0.00000 27 4ZZ -0.00002 0.00049 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00080 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00080 16 17 18 19 20 16 2 C 1S 2.07660 17 2S -0.02826 0.47540 18 2PX 0.00000 0.00000 0.18380 19 2PY 0.00000 0.00000 0.00000 0.18380 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.47221 21 3S -0.04904 0.43548 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.05166 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05166 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.06943 25 4XX -0.00099 -0.01122 0.00000 0.00000 0.00000 26 4YY -0.00099 -0.01122 0.00000 0.00000 0.00000 27 4ZZ -0.00058 -0.01290 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.82604 22 3PX 0.00000 0.04473 23 3PY 0.00000 0.00000 0.04473 24 3PZ 0.00000 0.00000 0.00000 0.04282 25 4XX -0.00389 0.00000 0.00000 0.00000 0.00123 26 4YY -0.00389 0.00000 0.00000 0.00000 0.00041 27 4ZZ -0.03285 0.00000 0.00000 0.00000 -0.00034 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00123 27 4ZZ -0.00034 0.00598 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00238 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00238 Gross orbital populations: 1 1 1 O 1S 1.99294 2 2S 0.95514 3 2PX 0.89827 4 2PY 0.89827 5 2PZ 0.97876 6 3S 0.96740 7 3PX 0.57676 8 3PY 0.57676 9 3PZ 0.39944 10 4XX -0.00690 11 4YY -0.00690 12 4ZZ 0.00486 13 4XY 0.00000 14 4XZ 0.00874 15 4YZ 0.00874 16 2 C 1S 1.99318 17 2S 0.88435 18 2PX 0.32287 19 2PY 0.32287 20 2PZ 0.77311 21 3S 0.99179 22 3PX 0.17834 23 3PY 0.17834 24 3PZ 0.11630 25 4XX -0.02102 26 4YY -0.02102 27 4ZZ -0.00142 28 4XY 0.00000 29 4XZ 0.01503 30 4YZ 0.01503 Condensed to atoms (all electrons): 1 2 1 O 7.772142 0.480125 2 C 0.480125 5.267607 Mulliken charges: 1 1 O -0.252267 2 C 0.252267 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.252267 2 C 0.252267 Electronic spatial extent (au): = 43.3063 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3395 Tot= 0.3395 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.1145 YY= -10.1145 ZZ= -11.9409 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6088 YY= 0.6088 ZZ= -1.2176 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.8514 XYY= 0.0000 XXY= 0.0000 XXZ= 1.0529 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.0529 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.1987 YYYY= -8.1987 ZZZZ= -39.4318 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.7329 XXZZ= -7.3375 YYZZ= -7.3375 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.018476320114D+01 E-N=-3.058053840970D+02 KE= 1.118906339028D+02 Symmetry A1 KE= 1.038871019371D+02 Symmetry A2 KE= 7.386002683696D-52 Symmetry B1 KE= 4.001765982831D+00 Symmetry B2 KE= 4.001765982831D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.259134 29.034573 2 O -10.340113 15.892066 3 O -1.093226 2.745630 4 O -0.571020 2.512048 5 O -0.430263 2.000883 6 O -0.430263 2.000883 7 O -0.380758 1.759234 8 V -0.064760 1.823660 9 V -0.064760 1.823660 10 V 0.236497 1.578430 11 V 0.513828 1.951928 12 V 0.513828 1.951928 13 V 0.565215 1.967375 14 V 0.589257 3.126927 15 V 0.814186 2.550936 16 V 0.912959 3.420571 17 V 0.912959 3.420571 18 V 1.323616 2.576400 19 V 1.468736 2.716716 20 V 1.468736 2.716716 21 V 1.519506 2.634484 22 V 1.519506 2.634484 23 V 1.884428 3.005198 24 V 1.884428 3.005198 25 V 2.181085 4.106768 26 V 2.469274 3.711451 27 V 2.469274 3.711451 28 V 2.806416 4.855856 29 V 3.570881 10.067134 30 V 3.876627 9.651141 Total kinetic energy from orbitals= 1.118906339028D+02 ******************************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: co optimisation Storage needed: 2904 in NPA, 3709 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99988 -19.05644 2 O 1 S Val( 2S) 1.80096 -1.01400 3 O 1 S Ryd( 3S) 0.00339 1.63354 4 O 1 S Ryd( 4S) 0.00012 3.05315 5 O 1 px Val( 2p) 1.54595 -0.34044 6 O 1 px Ryd( 3p) 0.00001 0.90881 7 O 1 py Val( 2p) 1.54595 -0.34044 8 O 1 py Ryd( 3p) 0.00001 0.90881 9 O 1 pz Val( 2p) 1.62200 -0.38717 10 O 1 pz Ryd( 3p) 0.00031 1.04377 11 O 1 dxy Ryd( 3d) 0.00000 1.72544 12 O 1 dxz Ryd( 3d) 0.00454 1.76492 13 O 1 dyz Ryd( 3d) 0.00454 1.76492 14 O 1 dx2y2 Ryd( 3d) 0.00000 1.72544 15 O 1 dz2 Ryd( 3d) 0.00928 2.32505 16 C 2 S Cor( 1S) 1.99989 -10.24662 17 C 2 S Val( 2S) 1.72409 -0.49522 18 C 2 S Ryd( 3S) 0.01738 0.71358 19 C 2 S Ryd( 4S) 0.00003 3.80826 20 C 2 px Val( 2p) 0.44744 -0.12921 21 C 2 px Ryd( 3p) 0.00026 0.50986 22 C 2 py Val( 2p) 0.44744 -0.12921 23 C 2 py Ryd( 3p) 0.00026 0.50986 24 C 2 pz Val( 2p) 0.81141 0.01280 25 C 2 pz Ryd( 3p) 0.00931 0.54563 26 C 2 dxy Ryd( 3d) 0.00000 1.67849 27 C 2 dxz Ryd( 3d) 0.00180 2.15584 28 C 2 dyz Ryd( 3d) 0.00180 2.15584 29 C 2 dx2y2 Ryd( 3d) 0.00000 1.67849 30 C 2 dz2 Ryd( 3d) 0.00194 2.38318 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -0.53696 1.99988 6.51486 0.02223 8.53696 C 2 0.53696 1.99989 3.43038 0.03277 5.46304 ======================================================================= * Total * 0.00000 3.99978 9.94523 0.05499 14.00000 Natural Population -------------------------------------------------------- Core 3.99978 ( 99.9944% of 4) Valence 9.94523 ( 99.4523% of 10) Natural Minimal Basis 13.94501 ( 99.6072% of 14) Natural Rydberg Basis 0.05499 ( 0.3928% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.80)2p( 4.71)3d( 0.02) C 2 [core]2S( 1.72)2p( 1.71)3S( 0.02)3p( 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 13.99442 0.00558 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99978 ( 99.994% of 4) Valence Lewis 9.99465 ( 99.946% of 10) ================== ============================ Total Lewis 13.99442 ( 99.960% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.00558 ( 0.040% of 14) ================== ============================ Total non-Lewis 0.00558 ( 0.040% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) O 1 - C 2 ( 77.53%) 0.8805* O 1 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0541 0.0000 0.0000 0.0000 ( 22.47%) 0.4741* C 2 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0240 0.0000 0.0000 0.0000 0.0000 0.0000 0.0632 0.0000 0.0000 0.0000 2. (2.00000) BD ( 2) O 1 - C 2 ( 77.53%) 0.8805* O 1 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0031 0.0000 0.0000 0.0000 0.0000 -0.0541 0.0000 0.0000 ( 22.47%) 0.4741* C 2 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 0.9977 -0.0240 0.0000 0.0000 0.0000 0.0000 0.0632 0.0000 0.0000 3. (2.00000) BD ( 3) O 1 - C 2 ( 72.01%) 0.8486* O 1 s( 34.87%)p 1.85( 64.57%)d 0.02( 0.56%) 0.0000 -0.5891 0.0406 0.0013 0.0000 0.0000 0.0000 0.0000 0.8035 0.0089 0.0000 0.0000 0.0000 0.0000 -0.0752 ( 27.99%) 0.5291* C 2 s( 20.91%)p 3.77( 78.82%)d 0.01( 0.27%) 0.0000 -0.4266 0.1645 0.0018 0.0000 0.0000 0.0000 0.0000 -0.8833 -0.0900 0.0000 0.0000 0.0000 0.0000 -0.0519 4. (1.99988) CR ( 1) O 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99989) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99523) LP ( 1) O 1 s( 65.26%)p 0.53( 34.70%)d 0.00( 0.04%) -0.0002 0.8076 0.0214 0.0007 0.0000 0.0000 0.0000 0.0000 0.5890 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0212 7. (1.99941) LP ( 1) C 2 s( 81.18%)p 0.23( 18.80%)d 0.00( 0.02%) 0.0000 0.9007 0.0217 0.0003 0.0000 0.0000 0.0000 0.0000 -0.4328 0.0259 0.0000 0.0000 0.0000 0.0000 -0.0145 8. (0.00065) RY*( 1) O 1 s( 32.93%)p 0.85( 28.02%)d 1.19( 39.05%) 0.0000 0.0229 0.4148 -0.3958 0.0000 0.0000 0.0000 0.0000 -0.0678 0.5250 0.0000 0.0000 0.0000 0.0000 -0.6249 9. (0.00003) RY*( 2) O 1 s( 58.25%)p 0.72( 41.72%)d 0.00( 0.03%) 10. (0.00000) RY*( 3) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) O 1 s( 86.42%)p 0.16( 13.55%)d 0.00( 0.03%) 13. (0.00000) RY*( 6) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) O 1 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 15. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 16. (0.00000) RY*( 9) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00001) RY*(10) O 1 s( 22.27%)p 0.78( 17.45%)d 2.71( 60.28%) 18. (0.00488) RY*( 1) C 2 s( 27.59%)p 2.62( 72.40%)d 0.00( 0.01%) 0.0000 0.0801 0.5144 -0.0701 0.0000 0.0000 0.0000 0.0000 0.1420 -0.8389 0.0000 0.0000 0.0000 0.0000 0.0076 19. (0.00000) RY*( 2) C 2 s( 99.64%)p 0.00( 0.36%)d 0.00( 0.00%) 20. (0.00000) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00001) RY*( 5) C 2 s( 70.66%)p 0.42( 29.33%)d 0.00( 0.00%) 23. (0.00000) RY*( 6) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) C 2 s( 0.00%)p 1.00( 0.40%)d99.99( 99.60%) 25. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 0.40%)d99.99( 99.60%) 26. (0.00000) RY*( 9) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00001) RY*(10) C 2 s( 0.01%)p19.93( 0.28%)d99.99( 99.70%) 28. (0.00000) BD*( 1) O 1 - C 2 ( 22.47%) 0.4741* O 1 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) ( 77.53%) -0.8805* C 2 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 29. (0.00000) BD*( 2) O 1 - C 2 ( 22.47%) 0.4741* O 1 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) ( 77.53%) -0.8805* C 2 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 30. (0.00000) BD*( 3) O 1 - C 2 ( 27.99%) 0.5291* O 1 s( 34.87%)p 1.85( 64.57%)d 0.02( 0.56%) ( 72.01%) -0.8486* C 2 s( 20.91%)p 3.77( 78.82%)d 0.01( 0.27%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) O 1 - C 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 2. BD ( 2) O 1 - C 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 1) O 1 -- -- 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 3. BD ( 3) O 1 - C 2 / 18. RY*( 1) C 2 0.52 1.63 0.026 4. CR ( 1) O 1 / 18. RY*( 1) C 2 2.78 19.68 0.209 5. CR ( 1) C 2 / 8. RY*( 1) O 1 0.59 12.31 0.076 6. LP ( 1) O 1 / 18. RY*( 1) C 2 5.68 1.43 0.081 7. LP ( 1) C 2 / 8. RY*( 1) O 1 1.19 2.58 0.049 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CO) 1. BD ( 1) O 1 - C 2 2.00000 -0.43026 2. BD ( 2) O 1 - C 2 2.00000 -0.43026 3. BD ( 3) O 1 - C 2 2.00000 -1.01093 18(g) 4. CR ( 1) O 1 1.99988 -19.05695 18(v) 5. CR ( 1) C 2 1.99989 -10.24669 8(v) 6. LP ( 1) O 1 1.99523 -0.81234 18(v) 7. LP ( 1) C 2 1.99941 -0.51021 8(v) 8. RY*( 1) O 1 0.00065 2.06681 9. RY*( 2) O 1 0.00003 1.86294 10. RY*( 3) O 1 0.00000 0.90897 11. RY*( 4) O 1 0.00000 0.90897 12. RY*( 5) O 1 0.00000 1.23031 13. RY*( 6) O 1 0.00000 1.72544 14. RY*( 7) O 1 0.00000 1.76620 15. RY*( 8) O 1 0.00000 1.76620 16. RY*( 9) O 1 0.00000 1.72544 17. RY*( 10) O 1 0.00001 2.89008 18. RY*( 1) C 2 0.00488 0.62198 19. RY*( 2) C 2 0.00000 3.77036 20. RY*( 3) C 2 0.00000 0.51390 21. RY*( 4) C 2 0.00000 0.51390 22. RY*( 5) C 2 0.00001 0.62483 23. RY*( 6) C 2 0.00000 1.67849 24. RY*( 7) C 2 0.00000 2.14801 25. RY*( 8) C 2 0.00000 2.14801 26. RY*( 9) C 2 0.00000 1.67849 27. RY*( 10) C 2 0.00001 2.36831 28. BD*( 1) O 1 - C 2 0.00000 -0.03704 29. BD*( 2) O 1 - C 2 0.00000 -0.03704 30. BD*( 3) O 1 - C 2 0.00000 0.52103 ------------------------------- Total Lewis 13.99442 ( 99.9602%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00558 ( 0.0398%) ------------------------------- 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 8 0.000000000 0.000000000 -0.191095697 2 6 0.000000000 0.000000000 0.191095697 ------------------------------------------------------------------- Cartesian Forces: Max 0.191095697 RMS 0.110329152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.191095697 RMS 0.191095697 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R1 0.80209 ITU= 0 Eigenvalues --- 0.80209 RFO step: Lambda=-4.32012743D-02 EMin= 8.02087805D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.02607141 Iteration 2 RMS(Cart)= 0.01843527 RMS(Int)= 0.00000000 Iteration 3 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 2.37803 -0.19110 0.00000 -0.22607 -0.22607 2.15196 Item Value Threshold Converged? Maximum Force 0.191096 0.000450 NO RMS Force 0.191096 0.000300 NO Maximum Displacement 0.113036 0.001800 NO RMS Displacement 0.159857 0.001200 NO Predicted change in Energy=-2.270461D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.479498 2 6 0 0.000000 0.000000 -0.659270 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.488043 2 6 0 0.000000 0.000000 -0.650725 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 56.8411085 56.8411085 Standard basis: 6-31G(d,p) (6D, 7F) There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 22.3052478033 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.59D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "H:\1styearlab\YWU_co_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) (PI) (PI) (SG) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=994323. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -113.309451583 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0088 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 8 0.000000000 0.000000000 -0.001981441 2 6 0.000000000 0.000000000 0.001981441 ------------------------------------------------------------------- Cartesian Forces: Max 0.001981441 RMS 0.001143985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001981441 RMS 0.001981441 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.50D-02 DEPred=-2.27D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 5.0454D-01 6.7821D-01 Trust test= 1.10D+00 RLast= 2.26D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.83652 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.83652 RFO step: Lambda= 0.00000000D+00 EMin= 8.36524412D-01 Quartic linear search produced a step of 0.00705. Iteration 1 RMS(Cart)= 0.00112747 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 2.15196 -0.00198 -0.00159 0.00000 -0.00159 2.15037 Item Value Threshold Converged? Maximum Force 0.001981 0.000450 NO RMS Force 0.001981 0.000300 NO Maximum Displacement 0.000797 0.001800 YES RMS Displacement 0.001127 0.001200 YES Predicted change in Energy=-2.095996D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.479076 2 6 0 0.000000 0.000000 -0.658848 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.487682 2 6 0 0.000000 0.000000 -0.650243 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 56.9254346 56.9254346 Standard basis: 6-31G(d,p) (6D, 7F) There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 22.3217870484 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.59D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "H:\1styearlab\YWU_co_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) (PI) (PI) (SG) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) Keep R1 ints in memory in symmetry-blocked form, NReq=994323. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -113.309453139 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0087 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 8 0.000000000 0.000000000 0.000031625 2 6 0.000000000 0.000000000 -0.000031625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031625 RMS 0.000018259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000031625 RMS 0.000031625 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.56D-06 DEPred=-2.10D-06 R= 7.42D-01 TightC=F SS= 1.41D+00 RLast= 1.59D-03 DXNew= 8.4853D-01 4.7835D-03 Trust test= 7.42D-01 RLast= 1.59D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 1.26252 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 1.26252 RFO step: Lambda= 0.00000000D+00 EMin= 1.26251664D+00 Quartic linear search produced a step of -0.01566. Iteration 1 RMS(Cart)= 0.00001766 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 2.15037 0.00003 0.00002 0.00000 0.00002 2.15039 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000012 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-3.960922D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1379 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.479076 2 6 0 0.000000 0.000000 -0.658848 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.487682 2 6 0 0.000000 0.000000 -0.650243 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 56.9254346 56.9254346 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.25805 -10.30433 -1.15791 -0.57004 -0.46743 Alpha occ. eigenvalues -- -0.46743 -0.37145 Alpha virt. eigenvalues -- -0.02177 -0.02177 0.26241 0.51174 0.51174 Alpha virt. eigenvalues -- 0.57521 0.74925 0.79954 0.91633 0.91633 Alpha virt. eigenvalues -- 1.37167 1.47906 1.47906 1.54043 1.54043 Alpha virt. eigenvalues -- 1.94254 1.94254 2.39582 2.59906 2.59906 Alpha virt. eigenvalues -- 2.94967 3.67316 3.90055 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.25805 -10.30433 -1.15791 -0.57004 -0.46743 1 1 O 1S 0.99277 -0.00039 -0.20165 -0.11653 0.00000 2 2S 0.02595 0.00034 0.44557 0.26109 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.56457 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00130 0.00030 -0.17831 0.48998 0.00000 6 3S 0.01347 -0.00427 0.35913 0.44946 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.33951 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.00165 0.00360 -0.04039 0.23141 0.00000 10 4XX -0.00812 0.00035 -0.00603 0.00224 0.00000 11 4YY -0.00812 0.00035 -0.00603 0.00224 0.00000 12 4ZZ -0.00732 -0.00104 0.01132 -0.03606 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03369 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00005 0.99281 -0.11557 0.13531 0.00000 17 2S 0.00030 0.04861 0.22354 -0.30071 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.31546 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ -0.00042 0.00411 0.21702 -0.11009 0.00000 21 3S -0.00358 -0.00218 0.04930 -0.22834 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.12737 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00220 0.00091 -0.01533 0.01402 0.00000 25 4XX 0.00008 -0.01024 -0.02263 0.01276 0.00000 26 4YY 0.00008 -0.01024 -0.02263 0.01276 0.00000 27 4ZZ -0.00105 -0.00795 0.03014 0.00662 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.03942 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O V V V Eigenvalues -- -0.46743 -0.37145 -0.02177 -0.02177 0.26241 1 1 O 1S 0.00000 0.01099 0.00000 0.00000 -0.10928 2 2S 0.00000 -0.03932 0.00000 0.00000 0.14451 3 2PX 0.00000 0.00000 -0.40923 0.00000 0.00000 4 2PY 0.56457 0.00000 0.00000 -0.40923 0.00000 5 2PZ 0.00000 0.28352 0.00000 0.00000 -0.11460 6 3S 0.00000 -0.00318 0.00000 0.00000 2.27740 7 3PX 0.00000 0.00000 -0.43448 0.00000 0.00000 8 3PY 0.33951 0.00000 0.00000 -0.43448 0.00000 9 3PZ 0.00000 0.14869 0.00000 0.00000 -0.87853 10 4XX 0.00000 0.00066 0.00000 0.00000 -0.06157 11 4YY 0.00000 0.00066 0.00000 0.00000 -0.06157 12 4ZZ 0.00000 -0.00605 0.00000 0.00000 0.02030 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01019 0.00000 0.00000 15 4YZ -0.03369 0.00000 0.00000 -0.01019 0.00000 16 2 C 1S 0.00000 -0.14607 0.00000 0.00000 0.03369 17 2S 0.00000 0.27415 0.00000 0.00000 0.07764 18 2PX 0.00000 0.00000 0.55243 0.00000 0.00000 19 2PY 0.31546 0.00000 0.00000 0.55243 0.00000 20 2PZ 0.00000 -0.44417 0.00000 0.00000 -0.16170 21 3S 0.00000 0.61932 0.00000 0.00000 -2.06873 22 3PX 0.00000 0.00000 0.60169 0.00000 0.00000 23 3PY 0.12737 0.00000 0.00000 0.60169 0.00000 24 3PZ 0.00000 -0.13934 0.00000 0.00000 -1.92678 25 4XX 0.00000 0.00549 0.00000 0.00000 0.00227 26 4YY 0.00000 0.00549 0.00000 0.00000 0.00227 27 4ZZ 0.00000 -0.04443 0.00000 0.00000 0.00715 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.01025 0.00000 0.00000 30 4YZ 0.03942 0.00000 0.00000 -0.01025 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.51174 0.51174 0.57521 0.74925 0.79954 1 1 O 1S 0.00000 0.00000 0.00994 0.05857 -0.02252 2 2S 0.00000 0.00000 -0.13243 -0.29087 -0.42308 3 2PX -0.07242 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.07242 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.12352 0.22367 -0.77970 6 3S 0.00000 0.00000 -0.08494 0.07802 0.64610 7 3PX -0.06047 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.06047 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.33980 0.75961 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-0.00105 -0.01120 0.00000 0.00000 0.00000 27 4ZZ -0.00063 -0.01111 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.87628 22 3PX 0.00000 0.03245 23 3PY 0.00000 0.00000 0.03245 24 3PZ 0.00000 0.00000 0.00000 0.03970 25 4XX -0.00076 0.00000 0.00000 0.00000 0.00162 26 4YY -0.00076 0.00000 0.00000 0.00000 0.00054 27 4ZZ -0.03467 0.00000 0.00000 0.00000 -0.00051 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00162 27 4ZZ -0.00051 0.00598 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00311 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00311 Gross orbital populations: 1 1 1 O 1S 1.99279 2 2S 0.94232 3 2PX 0.90507 4 2PY 0.90507 5 2PZ 1.04437 6 3S 0.91400 7 3PX 0.54794 8 3PY 0.54794 9 3PZ 0.36245 10 4XX -0.00623 11 4YY -0.00623 12 4ZZ 0.00228 13 4XY 0.00000 14 4XZ 0.01130 15 4YZ 0.01130 16 2 C 1S 1.99324 17 2S 0.84607 18 2PX 0.36009 19 2PY 0.36009 20 2PZ 0.83710 21 3S 1.00655 22 3PX 0.15428 23 3PY 0.15428 24 3PZ 0.11102 25 4XX -0.02039 26 4YY -0.02039 27 4ZZ 0.00105 28 4XY 0.00000 29 4XZ 0.02132 30 4YZ 0.02132 Condensed to atoms (all electrons): 1 2 1 O 7.600446 0.573919 2 C 0.573919 5.251715 Mulliken charges: 1 1 O -0.174366 2 C 0.174366 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.174366 2 C 0.174366 Electronic spatial extent (au): = 39.4000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0599 Tot= 0.0599 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.8673 YY= -9.8673 ZZ= -11.9357 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6895 YY= 0.6895 ZZ= -1.3789 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.7299 XYY= 0.0000 XXY= 0.0000 XXZ= 1.0709 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.0709 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.8298 YYYY= -7.8298 ZZZZ= -34.3616 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6099 XXZZ= -6.4990 YYZZ= -6.4990 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.232178704843D+01 E-N=-3.103261377750D+02 KE= 1.123290966459D+02 Symmetry A1 KE= 1.042144266594D+02 Symmetry A2 KE=-1.740210096972D-50 Symmetry B1 KE= 4.057334993225D+00 Symmetry B2 KE= 4.057334993225D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.258055 29.028255 2 O -10.304329 15.884164 3 O -1.157907 2.883884 4 O -0.570043 2.660407 5 O -0.467430 2.028667 6 O -0.467430 2.028667 7 O -0.371450 1.650504 8 V -0.021771 1.825947 9 V -0.021771 1.825947 10 V 0.262411 1.175331 11 V 0.511736 1.937608 12 V 0.511736 1.937608 13 V 0.575210 1.929637 14 V 0.749245 3.121633 15 V 0.799540 3.048898 16 V 0.916332 3.373108 17 V 0.916332 3.373108 18 V 1.371668 2.587745 19 V 1.479060 2.600445 20 V 1.479060 2.600445 21 V 1.540430 2.905072 22 V 1.540430 2.905072 23 V 1.942538 3.074634 24 V 1.942538 3.074634 25 V 2.395817 4.728438 26 V 2.599061 3.880881 27 V 2.599061 3.880881 28 V 2.949667 5.333667 29 V 3.673162 10.337740 30 V 3.900554 9.742036 Total kinetic energy from orbitals= 1.123290966459D+02 ******************************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: co optimisation Storage needed: 2904 in NPA, 3709 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99983 -18.99797 2 O 1 S Val( 2S) 1.73885 -1.01701 3 O 1 S Ryd( 3S) 0.00518 1.76712 4 O 1 S Ryd( 4S) 0.00014 3.09000 5 O 1 px Val( 2p) 1.52910 -0.35042 6 O 1 px Ryd( 3p) 0.00003 0.91041 7 O 1 py Val( 2p) 1.52910 -0.35042 8 O 1 py Ryd( 3p) 0.00003 0.91041 9 O 1 pz Val( 2p) 1.67617 -0.42222 10 O 1 pz Ryd( 3p) 0.00101 1.07651 11 O 1 dxy Ryd( 3d) 0.00000 1.70072 12 O 1 dxz Ryd( 3d) 0.00648 1.78709 13 O 1 dyz Ryd( 3d) 0.00648 1.78709 14 O 1 dx2y2 Ryd( 3d) 0.00000 1.70072 15 O 1 dz2 Ryd( 3d) 0.01389 2.43758 16 C 2 S Cor( 1S) 1.99982 -10.16974 17 C 2 S Val( 2S) 1.66517 -0.45229 18 C 2 S Ryd( 3S) 0.01976 0.77215 19 C 2 S Ryd( 4S) 0.00006 3.77601 20 C 2 px Val( 2p) 0.46235 -0.09533 21 C 2 px Ryd( 3p) 0.00002 0.50622 22 C 2 py Val( 2p) 0.46235 -0.09533 23 C 2 py Ryd( 3p) 0.00002 0.50622 24 C 2 pz Val( 2p) 0.86673 0.08579 25 C 2 pz Ryd( 3p) 0.01141 0.57528 26 C 2 dxy Ryd( 3d) 0.00000 1.72088 27 C 2 dxz Ryd( 3d) 0.00201 2.32039 28 C 2 dyz Ryd( 3d) 0.00201 2.32039 29 C 2 dx2y2 Ryd( 3d) 0.00000 1.72088 30 C 2 dz2 Ryd( 3d) 0.00201 2.49429 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -0.50628 1.99983 6.47321 0.03324 8.50628 C 2 0.50628 1.99982 3.45660 0.03730 5.49372 ======================================================================= * Total * 0.00000 3.99965 9.92982 0.07054 14.00000 Natural Population -------------------------------------------------------- Core 3.99965 ( 99.9912% of 4) Valence 9.92982 ( 99.2982% of 10) Natural Minimal Basis 13.92946 ( 99.4962% of 14) Natural Rydberg Basis 0.07054 ( 0.5038% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.74)2p( 4.73)3S( 0.01)3d( 0.03) C 2 [core]2S( 1.67)2p( 1.79)3S( 0.02)3p( 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 13.99082 0.00918 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99965 ( 99.991% of 4) Valence Lewis 9.99117 ( 99.912% of 10) ================== ============================ Total Lewis 13.99082 ( 99.934% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.00918 ( 0.066% of 14) ================== ============================ Total non-Lewis 0.00918 ( 0.066% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) O 1 - C 2 ( 76.78%) 0.8762* O 1 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.9979 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0650 0.0000 0.0000 0.0000 ( 23.22%) 0.4819* C 2 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.9978 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0658 0.0000 0.0000 0.0000 2. (2.00000) BD ( 2) O 1 - C 2 ( 76.78%) 0.8762* O 1 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 0.0043 0.0000 0.0000 0.0000 0.0000 -0.0650 0.0000 0.0000 ( 23.22%) 0.4819* C 2 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 0.0072 0.0000 0.0000 0.0000 0.0000 0.0658 0.0000 0.0000 3. (2.00000) BD ( 3) O 1 - C 2 ( 72.03%) 0.8487* O 1 s( 45.63%)p 1.17( 53.60%)d 0.02( 0.77%) 0.0000 -0.6740 0.0448 0.0024 0.0000 0.0000 0.0000 0.0000 0.7319 -0.0182 0.0000 0.0000 0.0000 0.0000 -0.0880 ( 27.97%) 0.5288* C 2 s( 24.81%)p 3.02( 74.92%)d 0.01( 0.27%) 0.0000 -0.4683 0.1695 -0.0033 0.0000 0.0000 0.0000 0.0000 -0.8613 0.0861 0.0000 0.0000 0.0000 0.0000 -0.0517 4. (1.99983) CR ( 1) O 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99982) CR ( 1) C 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99279) LP ( 1) O 1 s( 54.50%)p 0.83( 45.39%)d 0.00( 0.11%) -0.0002 0.7377 0.0296 0.0016 0.0000 0.0000 0.0000 0.0000 0.6737 0.0044 0.0000 0.0000 0.0000 0.0000 -0.0327 7. (1.99838) LP ( 1) C 2 s( 77.25%)p 0.29( 22.73%)d 0.00( 0.02%) -0.0001 0.8785 0.0251 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.4754 -0.0357 0.0000 0.0000 0.0000 0.0000 -0.0158 8. (0.00173) RY*( 1) O 1 s( 37.60%)p 0.75( 28.31%)d 0.91( 34.08%) 0.0000 0.0336 0.5611 -0.2452 0.0000 0.0000 0.0000 0.0000 -0.0858 -0.5252 0.0000 0.0000 0.0000 0.0000 -0.5838 9. (0.00004) RY*( 2) O 1 s( 65.63%)p 0.44( 28.65%)d 0.09( 5.72%) 10. (0.00000) RY*( 3) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) O 1 s( 92.45%)p 0.06( 5.83%)d 0.02( 1.72%) 13. (0.00000) RY*( 6) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) O 1 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 15. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 16. (0.00000) RY*( 9) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00001) RY*(10) O 1 s( 4.19%)p 9.13( 38.22%)d13.76( 57.60%) 18. (0.00737) RY*( 1) C 2 s( 34.22%)p 1.92( 65.78%)d 0.00( 0.00%) 0.0000 0.0929 0.5719 0.0805 0.0000 0.0000 0.0000 0.0000 0.1417 0.7985 0.0000 0.0000 0.0000 0.0000 -0.0017 19. (0.00002) RY*( 2) C 2 s( 63.77%)p 0.57( 36.23%)d 0.00( 0.00%) 20. (0.00001) RY*( 3) C 2 s( 0.92%)p 0.32( 0.30%)d99.99( 98.79%) 21. (0.00000) RY*( 4) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) C 2 s( 99.03%)p 0.00( 0.05%)d 0.01( 0.92%) 23. (0.00000) RY*( 6) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) C 2 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) 25. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) 26. (0.00000) RY*( 9) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 28. (0.00000) BD*( 1) O 1 - C 2 ( 23.22%) 0.4819* O 1 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) ( 76.78%) -0.8762* C 2 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 29. (0.00000) BD*( 2) O 1 - C 2 ( 23.22%) 0.4819* O 1 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) ( 76.78%) -0.8762* C 2 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 30. (0.00000) BD*( 3) O 1 - C 2 ( 27.97%) 0.5288* O 1 s( 45.63%)p 1.17( 53.60%)d 0.02( 0.77%) ( 72.03%) -0.8487* C 2 s( 24.81%)p 3.02( 74.92%)d 0.01( 0.27%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) O 1 - C 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 2. BD ( 2) O 1 - C 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 1) O 1 -- -- 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 3. BD ( 3) O 1 - C 2 / 18. RY*( 1) C 2 0.78 1.93 0.035 4. CR ( 1) O 1 / 18. RY*( 1) C 2 3.96 19.71 0.250 5. CR ( 1) C 2 / 8. RY*( 1) O 1 1.16 12.01 0.105 6. LP ( 1) O 1 / 18. RY*( 1) C 2 8.73 1.49 0.102 7. LP ( 1) C 2 / 8. RY*( 1) O 1 2.92 2.33 0.074 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CO) 1. BD ( 1) O 1 - C 2 2.00000 -0.46743 2. BD ( 2) O 1 - C 2 2.00000 -0.46743 3. BD ( 3) O 1 - C 2 2.00000 -1.21549 18(g) 4. CR ( 1) O 1 1.99983 -18.99871 18(v) 5. CR ( 1) C 2 1.99982 -10.16991 8(v) 6. LP ( 1) O 1 1.99279 -0.77436 18(v) 7. LP ( 1) C 2 1.99838 -0.49151 8(v) 8. RY*( 1) O 1 0.00173 1.84154 9. RY*( 2) O 1 0.00004 2.00219 10. RY*( 3) O 1 0.00000 0.91074 11. RY*( 4) O 1 0.00000 0.91074 12. RY*( 5) O 1 0.00000 1.95338 13. RY*( 6) O 1 0.00000 1.70072 14. RY*( 7) O 1 0.00000 1.78881 15. RY*( 8) O 1 0.00000 1.78881 16. RY*( 9) O 1 0.00000 1.70072 17. RY*( 10) O 1 0.00001 2.56860 18. RY*( 1) C 2 0.00737 0.71294 19. RY*( 2) C 2 0.00002 0.73107 20. RY*( 3) C 2 0.00001 2.52718 21. RY*( 4) C 2 0.00000 0.50785 22. RY*( 5) C 2 0.00000 3.54897 23. RY*( 6) C 2 0.00000 1.72088 24. RY*( 7) C 2 0.00000 2.31072 25. RY*( 8) C 2 0.00000 2.31072 26. RY*( 9) C 2 0.00000 1.72088 27. RY*( 10) C 2 0.00000 0.50785 28. BD*( 1) O 1 - C 2 0.00000 0.02766 29. BD*( 2) O 1 - C 2 0.00000 0.02766 30. BD*( 3) O 1 - C 2 0.00000 0.77960 ------------------------------- Total Lewis 13.99082 ( 99.9344%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00918 ( 0.0656%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-105|FOpt|RB3LYP|6-31G(d,p)|C1O1|YW7216|22-F eb-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine pop=(full,nbo)||co optimisation||0,1|O,0.,0.,0.4790764873|C ,0.,0.,-0.6588479073||Version=EM64W-G09RevD.01|State=1-SG|HF=-113.3094 531|RMSD=3.800e-009|RMSF=1.826e-005|Dipole=0.,0.,0.0235756|Quadrupole= 0.5126013,0.5126013,-1.0252025,0.,0.,0.|PG=C*V [C*(C1O1)]||@ THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 22 17:22:39 2017. 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\YWU_co_optf_pop.chk" --------------- co optimisation --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,0.,0.,0.4790764873 C,0,0.,0.,-0.6588479073 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1379 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 8 0 0.000000 0.000000 0.479076 2 6 0 0.000000 0.000000 -0.658848 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.487682 2 6 0 0.000000 0.000000 -0.650243 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 56.9254346 56.9254346 Standard basis: 6-31G(d,p) (6D, 7F) There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 22.3217870484 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.59D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "H:\1styearlab\YWU_co_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) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=994323. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -113.309453139 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0087 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 30 NOA= 7 NOB= 7 NVA= 23 NVB= 23 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=970380. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 1.79D-15 1.11D-08 XBig12= 1.13D+01 2.15D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 1.79D-15 1.11D-08 XBig12= 6.13D+00 1.24D+00. 6 vectors produced by pass 2 Test12= 1.79D-15 1.11D-08 XBig12= 3.73D-02 6.19D-02. 6 vectors produced by pass 3 Test12= 1.79D-15 1.11D-08 XBig12= 6.71D-04 1.71D-02. 6 vectors produced by pass 4 Test12= 1.79D-15 1.11D-08 XBig12= 1.16D-06 4.80D-04. 6 vectors produced by pass 5 Test12= 1.79D-15 1.11D-08 XBig12= 1.67D-09 1.34D-05. 1 vectors produced by pass 6 Test12= 1.79D-15 1.11D-08 XBig12= 2.47D-12 8.11D-07. 1 vectors produced by pass 7 Test12= 1.79D-15 1.11D-08 XBig12= 1.44D-15 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 38 with 6 vectors. Isotropic polarizability for W= 0.000000 9.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. 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0.00000 19 2PY 0.00000 0.00000 0.00000 0.04087 0.00000 20 2PZ -0.00413 0.05532 0.00000 0.00000 0.13315 21 3S 0.00222 -0.03917 0.00000 0.00000 -0.01657 22 3PX 0.00000 0.00000 0.02457 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.02457 0.00000 24 3PZ -0.00044 0.00213 0.00000 0.00000 0.00362 25 4XX 0.00001 -0.00099 0.00000 0.00000 -0.00218 26 4YY 0.00001 -0.00099 0.00000 0.00000 -0.00218 27 4ZZ -0.00142 0.01396 0.00000 0.00000 0.01172 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00990 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00990 0.00000 6 7 8 9 10 6 3S 0.66239 7 3PX 0.00000 0.23053 8 3PY 0.00000 0.00000 0.23053 9 3PZ 0.00000 0.00000 0.00000 0.15461 10 4XX -0.00178 0.00000 0.00000 0.00000 0.00022 11 4YY -0.00178 0.00000 0.00000 0.00000 0.00007 12 4ZZ -0.01708 0.00000 0.00000 0.00000 -0.00006 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 C 1S 0.00243 0.00000 0.00000 -0.00588 0.00001 17 2S -0.04663 0.00000 0.00000 0.04552 -0.00061 18 2PX 0.00000 0.06800 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.06800 0.00000 0.00000 20 2PZ 0.02118 0.00000 0.00000 0.04675 -0.00082 21 3S -0.10324 0.00000 0.00000 -0.03802 -0.00025 22 3PX 0.00000 0.04997 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.04997 0.00000 0.00000 24 3PZ 0.00156 0.00000 0.00000 -0.00077 0.00005 25 4XX -0.00130 0.00000 0.00000 -0.00427 0.00005 26 4YY -0.00130 0.00000 0.00000 -0.00427 0.00002 27 4ZZ 0.01251 0.00000 0.00000 0.00554 -0.00009 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00718 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00718 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00022 12 4ZZ -0.00006 0.00304 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00227 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00227 16 2 C 1S 0.00001 -0.00169 0.00000 0.00000 0.00000 17 2S -0.00061 0.01069 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00639 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00639 20 2PZ -0.00082 0.00847 0.00000 0.00000 0.00000 21 3S -0.00025 0.00427 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00151 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00151 24 3PZ 0.00005 0.00015 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00036 0.00000 0.00000 0.00000 26 4YY 0.00005 -0.00036 0.00000 0.00000 0.00000 27 4ZZ -0.00009 0.00038 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00113 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00113 16 17 18 19 20 16 2 C 1S 2.07734 17 2S -0.02555 0.43583 18 2PX 0.00000 0.00000 0.19903 19 2PY 0.00000 0.00000 0.00000 0.19903 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.51304 21 3S -0.04762 0.40510 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.04579 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.04579 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.06498 25 4XX -0.00105 -0.01120 0.00000 0.00000 0.00000 26 4YY -0.00105 -0.01120 0.00000 0.00000 0.00000 27 4ZZ -0.00063 -0.01111 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.87628 22 3PX 0.00000 0.03245 23 3PY 0.00000 0.00000 0.03245 24 3PZ 0.00000 0.00000 0.00000 0.03970 25 4XX -0.00076 0.00000 0.00000 0.00000 0.00162 26 4YY -0.00076 0.00000 0.00000 0.00000 0.00054 27 4ZZ -0.03467 0.00000 0.00000 0.00000 -0.00051 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00162 27 4ZZ -0.00051 0.00598 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00311 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00311 Gross orbital populations: 1 1 1 O 1S 1.99279 2 2S 0.94232 3 2PX 0.90507 4 2PY 0.90507 5 2PZ 1.04437 6 3S 0.91400 7 3PX 0.54794 8 3PY 0.54794 9 3PZ 0.36245 10 4XX -0.00623 11 4YY -0.00623 12 4ZZ 0.00228 13 4XY 0.00000 14 4XZ 0.01130 15 4YZ 0.01130 16 2 C 1S 1.99324 17 2S 0.84607 18 2PX 0.36009 19 2PY 0.36009 20 2PZ 0.83710 21 3S 1.00655 22 3PX 0.15428 23 3PY 0.15428 24 3PZ 0.11102 25 4XX -0.02039 26 4YY -0.02039 27 4ZZ 0.00105 28 4XY 0.00000 29 4XZ 0.02132 30 4YZ 0.02132 Condensed to atoms (all electrons): 1 2 1 O 7.600447 0.573919 2 C 0.573919 5.251715 Mulliken charges: 1 1 O -0.174366 2 C 0.174366 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.174366 2 C 0.174366 APT charges: 1 1 O -0.223139 2 C 0.223139 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.223139 2 C 0.223139 Electronic spatial extent (au): = 39.4000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0599 Tot= 0.0599 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.8673 YY= -9.8673 ZZ= -11.9357 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6895 YY= 0.6895 ZZ= -1.3789 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.7299 XYY= 0.0000 XXY= 0.0000 XXZ= 1.0709 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.0709 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.8298 YYYY= -7.8298 ZZZZ= -34.3616 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6099 XXZZ= -6.4990 YYZZ= -6.4990 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.232178704843D+01 E-N=-3.103261383195D+02 KE= 1.123290968952D+02 Symmetry A1 KE= 1.042144267097D+02 Symmetry A2 KE= 9.426791367983D-51 Symmetry B1 KE= 4.057335092767D+00 Symmetry B2 KE= 4.057335092767D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.258055 29.028255 2 O -10.304329 15.884164 3 O -1.157907 2.883884 4 O -0.570043 2.660407 5 O -0.467430 2.028668 6 O -0.467430 2.028668 7 O -0.371450 1.650504 8 V -0.021771 1.825947 9 V -0.021771 1.825947 10 V 0.262411 1.175331 11 V 0.511736 1.937608 12 V 0.511736 1.937608 13 V 0.575210 1.929637 14 V 0.749245 3.121633 15 V 0.799540 3.048898 16 V 0.916332 3.373108 17 V 0.916332 3.373108 18 V 1.371668 2.587745 19 V 1.479060 2.600445 20 V 1.479060 2.600445 21 V 1.540430 2.905072 22 V 1.540430 2.905072 23 V 1.942538 3.074634 24 V 1.942538 3.074634 25 V 2.395817 4.728438 26 V 2.599061 3.880881 27 V 2.599061 3.880881 28 V 2.949667 5.333667 29 V 3.673162 10.337740 30 V 3.900554 9.742036 Total kinetic energy from orbitals= 1.123290968952D+02 Exact polarizability: 7.981 0.000 7.981 0.000 0.000 12.606 Approx polarizability: 11.027 0.000 11.027 0.000 0.000 23.209 ******************************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: co optimisation Storage needed: 2904 in NPA, 3709 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99983 -18.99797 2 O 1 S Val( 2S) 1.73885 -1.01701 3 O 1 S Ryd( 3S) 0.00518 1.76712 4 O 1 S Ryd( 4S) 0.00014 3.09000 5 O 1 px Val( 2p) 1.52910 -0.35042 6 O 1 px Ryd( 3p) 0.00003 0.91041 7 O 1 py Val( 2p) 1.52910 -0.35042 8 O 1 py Ryd( 3p) 0.00003 0.91041 9 O 1 pz Val( 2p) 1.67617 -0.42222 10 O 1 pz Ryd( 3p) 0.00101 1.07651 11 O 1 dxy Ryd( 3d) 0.00000 1.70072 12 O 1 dxz Ryd( 3d) 0.00648 1.78709 13 O 1 dyz Ryd( 3d) 0.00648 1.78709 14 O 1 dx2y2 Ryd( 3d) 0.00000 1.70072 15 O 1 dz2 Ryd( 3d) 0.01389 2.43758 16 C 2 S Cor( 1S) 1.99982 -10.16974 17 C 2 S Val( 2S) 1.66517 -0.45229 18 C 2 S Ryd( 3S) 0.01976 0.77215 19 C 2 S Ryd( 4S) 0.00006 3.77601 20 C 2 px Val( 2p) 0.46235 -0.09533 21 C 2 px Ryd( 3p) 0.00002 0.50622 22 C 2 py Val( 2p) 0.46235 -0.09533 23 C 2 py Ryd( 3p) 0.00002 0.50622 24 C 2 pz Val( 2p) 0.86673 0.08579 25 C 2 pz Ryd( 3p) 0.01141 0.57528 26 C 2 dxy Ryd( 3d) 0.00000 1.72088 27 C 2 dxz Ryd( 3d) 0.00201 2.32039 28 C 2 dyz Ryd( 3d) 0.00201 2.32039 29 C 2 dx2y2 Ryd( 3d) 0.00000 1.72088 30 C 2 dz2 Ryd( 3d) 0.00201 2.49429 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -0.50628 1.99983 6.47321 0.03324 8.50628 C 2 0.50628 1.99982 3.45660 0.03730 5.49372 ======================================================================= * Total * 0.00000 3.99965 9.92982 0.07054 14.00000 Natural Population -------------------------------------------------------- Core 3.99965 ( 99.9912% of 4) Valence 9.92982 ( 99.2982% of 10) Natural Minimal Basis 13.92946 ( 99.4962% of 14) Natural Rydberg Basis 0.07054 ( 0.5038% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.74)2p( 4.73)3S( 0.01)3d( 0.03) C 2 [core]2S( 1.67)2p( 1.79)3S( 0.02)3p( 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 13.99082 0.00918 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99965 ( 99.991% of 4) Valence Lewis 9.99117 ( 99.912% of 10) ================== ============================ Total Lewis 13.99082 ( 99.934% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.00918 ( 0.066% of 14) ================== ============================ Total non-Lewis 0.00918 ( 0.066% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) O 1 - C 2 ( 76.78%) 0.8762* O 1 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.9979 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0650 0.0000 0.0000 0.0000 ( 23.22%) 0.4819* C 2 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.9978 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0658 0.0000 0.0000 0.0000 2. (2.00000) BD ( 2) O 1 - C 2 ( 76.78%) 0.8762* O 1 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 0.0043 0.0000 0.0000 0.0000 0.0000 -0.0650 0.0000 0.0000 ( 23.22%) 0.4819* C 2 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 0.0072 0.0000 0.0000 0.0000 0.0000 0.0658 0.0000 0.0000 3. (2.00000) BD ( 3) O 1 - C 2 ( 72.03%) 0.8487* O 1 s( 45.63%)p 1.17( 53.60%)d 0.02( 0.77%) 0.0000 -0.6740 0.0448 0.0024 0.0000 0.0000 0.0000 0.0000 0.7319 -0.0182 0.0000 0.0000 0.0000 0.0000 -0.0880 ( 27.97%) 0.5288* C 2 s( 24.81%)p 3.02( 74.92%)d 0.01( 0.27%) 0.0000 -0.4683 0.1695 -0.0033 0.0000 0.0000 0.0000 0.0000 -0.8613 0.0861 0.0000 0.0000 0.0000 0.0000 -0.0517 4. (1.99983) CR ( 1) O 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99982) CR ( 1) C 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99279) LP ( 1) O 1 s( 54.50%)p 0.83( 45.39%)d 0.00( 0.11%) -0.0002 0.7377 0.0296 0.0016 0.0000 0.0000 0.0000 0.0000 0.6737 0.0044 0.0000 0.0000 0.0000 0.0000 -0.0327 7. (1.99838) LP ( 1) C 2 s( 77.25%)p 0.29( 22.73%)d 0.00( 0.02%) -0.0001 0.8785 0.0251 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.4754 -0.0357 0.0000 0.0000 0.0000 0.0000 -0.0158 8. (0.00173) RY*( 1) O 1 s( 37.60%)p 0.75( 28.31%)d 0.91( 34.08%) 0.0000 0.0336 0.5611 -0.2452 0.0000 0.0000 0.0000 0.0000 -0.0858 -0.5252 0.0000 0.0000 0.0000 0.0000 -0.5838 9. (0.00004) RY*( 2) O 1 s( 65.63%)p 0.44( 28.65%)d 0.09( 5.72%) 10. (0.00000) RY*( 3) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) O 1 s( 92.45%)p 0.06( 5.83%)d 0.02( 1.72%) 13. (0.00000) RY*( 6) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) O 1 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 15. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 16. (0.00000) RY*( 9) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00001) RY*(10) O 1 s( 4.19%)p 9.13( 38.22%)d13.76( 57.60%) 18. (0.00737) RY*( 1) C 2 s( 34.22%)p 1.92( 65.78%)d 0.00( 0.00%) 0.0000 0.0929 0.5719 0.0805 0.0000 0.0000 0.0000 0.0000 0.1417 0.7985 0.0000 0.0000 0.0000 0.0000 -0.0017 19. (0.00002) RY*( 2) C 2 s( 63.77%)p 0.57( 36.23%)d 0.00( 0.00%) 20. (0.00001) RY*( 3) C 2 s( 0.92%)p 0.32( 0.30%)d99.99( 98.79%) 21. (0.00000) RY*( 4) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) C 2 s( 99.03%)p 0.00( 0.05%)d 0.01( 0.92%) 23. (0.00000) RY*( 6) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) C 2 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) 25. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) 26. (0.00000) RY*( 9) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 28. (0.00000) BD*( 1) O 1 - C 2 ( 23.22%) 0.4819* O 1 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) ( 76.78%) -0.8762* C 2 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 29. (0.00000) BD*( 2) O 1 - C 2 ( 23.22%) 0.4819* O 1 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) ( 76.78%) -0.8762* C 2 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 30. (0.00000) BD*( 3) O 1 - C 2 ( 27.97%) 0.5288* O 1 s( 45.63%)p 1.17( 53.60%)d 0.02( 0.77%) ( 72.03%) -0.8487* C 2 s( 24.81%)p 3.02( 74.92%)d 0.01( 0.27%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) O 1 - C 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 2. BD ( 2) O 1 - C 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 1) O 1 -- -- 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 3. BD ( 3) O 1 - C 2 / 18. RY*( 1) C 2 0.78 1.93 0.035 4. CR ( 1) O 1 / 18. RY*( 1) C 2 3.96 19.71 0.250 5. CR ( 1) C 2 / 8. RY*( 1) O 1 1.16 12.01 0.105 6. LP ( 1) O 1 / 18. RY*( 1) C 2 8.73 1.49 0.102 7. LP ( 1) C 2 / 8. RY*( 1) O 1 2.92 2.33 0.074 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CO) 1. BD ( 1) O 1 - C 2 2.00000 -0.46743 2. BD ( 2) O 1 - C 2 2.00000 -0.46743 3. BD ( 3) O 1 - C 2 2.00000 -1.21549 18(g) 4. CR ( 1) O 1 1.99983 -18.99871 18(v) 5. CR ( 1) C 2 1.99982 -10.16991 8(v) 6. LP ( 1) O 1 1.99279 -0.77436 18(v) 7. LP ( 1) C 2 1.99838 -0.49151 8(v) 8. RY*( 1) O 1 0.00173 1.84154 9. RY*( 2) O 1 0.00004 2.00219 10. RY*( 3) O 1 0.00000 0.91074 11. RY*( 4) O 1 0.00000 0.91074 12. RY*( 5) O 1 0.00000 1.95338 13. RY*( 6) O 1 0.00000 1.70072 14. RY*( 7) O 1 0.00000 1.78881 15. RY*( 8) O 1 0.00000 1.78881 16. RY*( 9) O 1 0.00000 1.70072 17. RY*( 10) O 1 0.00001 2.56860 18. RY*( 1) C 2 0.00737 0.71294 19. RY*( 2) C 2 0.00002 0.73107 20. RY*( 3) C 2 0.00001 2.52718 21. RY*( 4) C 2 0.00000 0.50785 22. RY*( 5) C 2 0.00000 3.54897 23. RY*( 6) C 2 0.00000 1.72088 24. RY*( 7) C 2 0.00000 2.31072 25. RY*( 8) C 2 0.00000 2.31072 26. RY*( 9) C 2 0.00000 1.72088 27. RY*( 10) C 2 0.00000 0.50785 28. BD*( 1) O 1 - C 2 0.00000 0.02766 29. BD*( 2) O 1 - C 2 0.00000 0.02766 30. BD*( 3) O 1 - C 2 0.00000 0.77960 ------------------------------- Total Lewis 13.99082 ( 99.9344%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00918 ( 0.0656%) ------------------------------- 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 --- -7.7800 -7.7800 -0.0008 0.0009 0.0010 2209.1389 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.3747416 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 SG Frequencies -- 2209.1389 Red. masses -- 13.4388 Frc consts -- 38.6416 IR Inten -- 67.9587 Atom AN X Y Z 1 8 0.00 0.00 0.60 2 6 0.00 0.00 -0.80 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Molecular mass: 27.99491 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 31.70360 31.70360 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) 2.73199 Rotational constant (GHZ): 56.925435 Zero-point vibrational energy 13213.6 (Joules/Mol) 3.15812 (Kcal/Mol) Vibrational temperatures: 3178.45 (Kelvin) Zero-point correction= 0.005033 (Hartree/Particle) Thermal correction to Energy= 0.007393 Thermal correction to Enthalpy= 0.008338 Thermal correction to Gibbs Free Energy= -0.014106 Sum of electronic and zero-point Energies= -113.304420 Sum of electronic and thermal Energies= -113.302060 Sum of electronic and thermal Enthalpies= -113.301115 Sum of electronic and thermal Free Energies= -113.323559 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 4.639 4.973 47.236 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.923 Rotational 0.592 1.987 11.312 Vibrational 3.158 0.005 0.001 Q Log10(Q) Ln(Q) Total Bot 0.307697D+07 6.488123 14.939456 Total V=0 0.635390D+09 8.803040 20.269749 Vib (Bot) 0.484276D-02 -2.314907 -5.330270 Vib (V=0) 0.100002D+01 0.000010 0.000023 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.582202D+07 6.765074 15.577158 Rotational 0.109133D+03 2.037956 4.692568 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 0.000031655 2 6 0.000000000 0.000000000 -0.000031655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031655 RMS 0.000018276 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031655 RMS 0.000031655 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R1 1.26626 ITU= 0 Eigenvalues --- 1.26626 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001768 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 2.15037 0.00003 0.00000 0.00002 0.00002 2.15039 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000012 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-3.956716D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1379 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-105|Freq|RB3LYP|6-31G(d,p)|C1O1|YW7216|22-F eb-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||co optimisation||0,1|O,0.,0.,0.4790764873|C,0.,0.,-0.6588 479073||Version=EM64W-G09RevD.01|State=1-SG|HF=-113.3094531|RMSD=1.988 e-009|RMSF=1.828e-005|ZeroPoint=0.0050328|Thermal=0.0073935|Dipole=0., 0.,0.0235753|DipoleDeriv=0.0109589,0.,0.,0.,0.0109589,0.,0.,0.,-0.6913 354,-0.0109589,0.,0.,0.,-0.0109589,0.,0.,0.,0.6913354|Polar=7.9806869, 0.,7.9806869,0.,0.,12.6064919|PG=C*V [C*(C1O1)]|NImag=0||-0.00001570,0 .,-0.00001570,0.,0.,1.26625596,0.00001570,0.,0.,-0.00001570,0.,0.00001 570,0.,0.,-0.00001570,0.,0.,-1.26625596,0.,0.,1.26625596||0.,0.,-0.000 03166,0.,0.,0.00003166|||@ THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 22 17:22:46 2017.