Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6148. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ebr16\Labs\Computational Labs\1styearlab\ebr_c_opt_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; -------------- C optimization -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.89549 1.29098 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. No Z-matrix variables, so optimization will use Cartesian coordinates. Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.895492 1.290984 0.000000 --------------------------------------------------------------------- Stoichiometry C Framework group OH[O(C)] Deg. of freedom 0 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Standard basis: 6-31G(d,p) (6D, 7F) There are 6 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 1 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 2 symmetry adapted cartesian basis functions of B1U symmetry. There are 2 symmetry adapted cartesian basis functions of B2U symmetry. There are 2 symmetry adapted cartesian basis functions of B3U symmetry. There are 6 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 1 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 2 symmetry adapted basis functions of B1U symmetry. There are 2 symmetry adapted basis functions of B2U symmetry. There are 2 symmetry adapted basis functions of B3U symmetry. 15 basis functions, 28 primitive gaussians, 15 cartesian basis functions 3 alpha electrons 3 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. NAtoms= 1 NActive= 1 NUniq= 1 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= 15 RedAO= T EigKep= 1.35D-01 NBF= 6 1 1 1 0 2 2 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 6 1 1 1 0 2 2 2 ExpMin= 1.69D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 (A1G) (A1G) (T1U) Virtual (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G) Keep R1 ints in memory in symmetry-blocked form, NReq=890777. 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. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. SCF Done: E(RB3LYP) = -37.7760076939 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0074 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (?A) (?B) Virtual (?B) (?B) (?B) (?B) (?B) (A1G) (?A) (T2G) (T2G) (T2G) (?A) (?A) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -10.31724 -0.53126 -0.19294 Alpha virt. eigenvalues -- -0.13144 -0.13144 0.53645 0.53645 0.54582 Alpha virt. eigenvalues -- 0.58507 1.66503 1.66503 1.68458 1.68458 Alpha virt. eigenvalues -- 1.70711 3.77420 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O O O V V Eigenvalues -- -10.31724 -0.53126 -0.19294 -0.13144 -0.13144 1 1 C 1S 0.99292 -0.23542 0.00000 0.00000 0.00000 2 2S 0.04570 0.50385 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.60346 4 2PY 0.00000 0.00000 0.00000 0.60346 0.00000 5 2PZ 0.00000 0.00000 0.63606 0.00000 0.00000 6 3S -0.00486 0.60552 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.52454 8 3PY 0.00000 0.00000 0.00000 0.52454 0.00000 9 3PZ 0.00000 0.00000 0.49011 0.00000 0.00000 10 4XX -0.00961 -0.01150 0.00000 0.00000 0.00000 11 4YY -0.00961 -0.01150 0.00000 0.00000 0.00000 12 4ZZ -0.00947 -0.02445 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 6 7 8 9 10 V V V (A1G)--V V Eigenvalues -- 0.53645 0.53645 0.54582 0.58507 1.66503 1 1 C 1S 0.00000 0.00000 0.00000 0.05213 0.00000 2 2S 0.00000 0.00000 0.00000 -1.45563 0.00000 3 2PX -1.05664 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -1.05664 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.03734 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 1.65598 0.00000 7 3PX 1.09796 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 1.09796 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 1.11375 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 -0.11483 0.86603 11 4YY 0.00000 0.00000 0.00000 -0.11483 -0.86603 12 4ZZ 0.00000 0.00000 0.00000 -0.10582 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 11 12 13 14 15 (T2G)--V (T2G)--V (T2G)--V V V Eigenvalues -- 1.66503 1.68458 1.68458 1.70711 3.77420 1 1 C 1S 0.00000 0.00000 0.00000 -0.00607 -0.43321 2 2S 0.00000 0.00000 0.00000 0.04019 3.23466 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 0.00000 6 3S 0.00000 0.00000 0.00000 0.00125 0.71308 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 0.00000 10 4XX 0.00000 0.00000 0.00000 -0.51399 -1.73560 11 4YY 0.00000 0.00000 0.00000 -0.51399 -1.73560 12 4ZZ 0.00000 0.00000 0.00000 0.98587 -1.74816 13 4XY 1.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 1.00000 0.00000 0.00000 15 4YZ 0.00000 1.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.08262 2 2S -0.14649 0.51190 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.80914 6 3S -0.29475 0.60973 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.62347 10 4XX -0.01367 -0.01247 0.00000 0.00000 0.00000 11 4YY -0.01367 -0.01247 0.00000 0.00000 0.00000 12 4ZZ -0.00730 -0.02550 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 6 7 8 9 10 6 3S 0.73335 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.48041 10 4XX -0.01384 0.00000 0.00000 0.00000 0.00045 11 4YY -0.01384 0.00000 0.00000 0.00000 0.00045 12 4ZZ -0.02951 0.00000 0.00000 0.00000 0.00074 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 11 12 13 14 15 11 4YY 0.00045 12 4ZZ 0.00074 0.00137 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.08262 2 2S -0.03209 0.51190 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.80914 6 3S -0.05431 0.49527 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.35523 10 4XX -0.00108 -0.00886 0.00000 0.00000 0.00000 11 4YY -0.00108 -0.00886 0.00000 0.00000 0.00000 12 4ZZ -0.00058 -0.01811 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 6 7 8 9 10 6 3S 0.73335 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.48041 10 4XX -0.00872 0.00000 0.00000 0.00000 0.00045 11 4YY -0.00872 0.00000 0.00000 0.00000 0.00015 12 4ZZ -0.01859 0.00000 0.00000 0.00000 0.00025 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 11 12 13 14 15 11 4YY 0.00045 12 4ZZ 0.00025 0.00137 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 C 1S 1.99347 2 2S 0.93926 3 2PX 0.00000 4 2PY 0.00000 5 2PZ 1.16436 6 3S 1.13829 7 3PX 0.00000 8 3PY 0.00000 9 3PZ 0.83564 10 4XX -0.01781 11 4YY -0.01781 12 4ZZ -0.03541 13 4XY 0.00000 14 4XZ 0.00000 15 4YZ 0.00000 Condensed to atoms (all electrons): 1 1 C 6.000000 Mulliken charges: 1 1 C 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 Electronic spatial extent (au): = 13.3245 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7013 YY= -4.7013 ZZ= -8.5192 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2726 YY= 1.2726 ZZ= -2.5453 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4.1710 YYYY= -4.1710 ZZZZ= -10.7831 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.3903 XXZZ= -2.4923 YYZZ= -2.4923 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-8.792677417644D+01 KE= 3.749977310026D+01 Symmetry AG KE= 3.506488108875D+01 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 2.345524401534D-36 Symmetry B3G KE= 2.345524401534D-36 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 2.434892011513D+00 Symmetry B2U KE= 4.564691392489D-33 Symmetry B3U KE= 4.564691392489D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -10.317241 15.895557 2 O -0.531255 1.636883 3 O -0.192940 1.217446 4 V -0.131442 1.147783 5 V -0.131442 1.147783 6 V 0.536445 2.066549 7 V 0.536445 2.066549 8 V 0.545822 1.996886 9 (A1G)--V 0.585071 1.769516 10 V 1.665027 2.800000 11 (T2G)--V 1.665027 2.800000 12 (T2G)--V 1.684583 2.800000 13 (T2G)--V 1.684583 2.800000 14 V 1.707105 2.801049 15 V 3.774200 9.481311 Total kinetic energy from orbitals= 3.749977310026D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: C optimization Storage needed: 819 in NPA, 1277 in NBO ( 268435447 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 2.00000 -10.31613 2 C 1 S Val( 2S) 1.99985 -0.53220 3 C 1 S Ryd( 4S) 0.00000 3.67909 4 C 1 S Ryd( 3S) 0.00000 0.68008 5 C 1 px Val( 2p) 0.00000 -0.13079 6 C 1 px Ryd( 3p) 0.00000 0.53580 7 C 1 py Val( 2p) 0.00000 -0.13079 8 C 1 py Ryd( 3p) 0.00000 0.53580 9 C 1 pz Val( 2p) 2.00000 -0.19294 10 C 1 pz Ryd( 3p) 0.00000 0.54582 11 C 1 dxy Ryd( 3d) 0.00000 1.66503 12 C 1 dxz Ryd( 3d) 0.00000 1.68458 13 C 1 dyz Ryd( 3d) 0.00000 1.68458 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.66503 15 C 1 dz2 Ryd( 3d) 0.00015 1.70704 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.00000 2.00000 3.99985 0.00015 6.00000 ======================================================================= * Total * 0.00000 2.00000 3.99985 0.00015 6.00000 Natural Population -------------------------------------------------------- Core 2.00000 (100.0000% of 2) Valence 3.99985 ( 99.9963% of 4) Natural Minimal Basis 5.99985 ( 99.9975% of 6) Natural Rydberg Basis 0.00015 ( 0.0025% of 6) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 2.00)2p( 2.00) 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 6.00000 0.00000 1 0 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 2.00000 (100.000% of 2) Valence Lewis 4.00000 (100.000% of 4) ================== ============================ Total Lewis 6.00000 (100.000% of 6) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 6) Rydberg non-Lewis 0.00000 ( 0.000% of 6) ================== ============================ Total non-Lewis 0.00000 ( 0.000% of 6) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) CR ( 1) C 1 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 2. (2.00000) LP ( 1) C 1 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 0.0000 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 -0.0086 3. (2.00000) LP ( 2) C 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.00000) LP*( 3) C 1 s(100.00%) 5. (0.00000) LP*( 4) C 1 s(100.00%) 6. (0.00000) RY*( 1) C 1 s( 0.00%)p 1.00(100.00%) 7. (0.00000) RY*( 2) C 1 s( 0.00%)p 1.00(100.00%) 8. (0.00000) RY*( 3) C 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 5) C 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 12. (0.00000) RY*( 7) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 13. (0.00000) RY*( 8) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*(10) C 1 s( 0.01%)p 0.00( 0.00%)d 1.00( 99.99%) 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 ======================================================================================== 3. LP ( 2) C 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 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C) 1. CR ( 1) C 1 2.00000 -10.31613 2. LP ( 1) C 1 2.00000 -0.53236 3. LP ( 2) C 1 2.00000 -0.19294 4. LP*( 3) C 1 0.00000 3.67909 5. LP*( 4) C 1 0.00000 0.68008 6. RY*( 1) C 1 0.00000 -0.13079 7. RY*( 2) C 1 0.00000 0.53580 8. RY*( 3) C 1 0.00000 -0.13079 9. RY*( 4) C 1 0.00000 0.53580 10. RY*( 5) C 1 0.00000 0.54582 11. RY*( 6) C 1 0.00000 1.66503 12. RY*( 7) C 1 0.00000 1.68458 13. RY*( 8) C 1 0.00000 1.68458 14. RY*( 9) C 1 0.00000 1.66503 15. RY*( 10) C 1 0.00000 1.70721 ------------------------------- Total Lewis 6.00000 (100.0000%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 6.00000 (100.0000%) Charge unit 1 0.00000 Density matrix has only Abelian symmetry. Density matrix has only Abelian symmetry. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000000 RMS 0.000000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: X1 Y1 Z1 X1 0.00000 Y1 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 ITU= 0 Eigenvalues --- RFO step: Lambda=-3.58196043D+00 EMin=-3.58196043D+00 Mixed 0 eigenvectors in step. Raw Step.Grad= 0.00D+00. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 0.00D+00 in eigenvector direction(s). Step.Grad= 0.00D+00. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.58196 0.00000 0.00000 0.00000 0.00000 -3.58196 Y1 2.43961 0.00000 0.00000 0.00000 0.00000 2.43961 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy= 0.000000D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.895492 1.290984 0.000000 --------------------------------------------------------------------- Stoichiometry C Framework group OH[O(C)] Deg. of freedom 0 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Standard basis: 6-31G(d,p) (6D, 7F) There are 6 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 1 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 2 symmetry adapted cartesian basis functions of B1U symmetry. There are 2 symmetry adapted cartesian basis functions of B2U symmetry. There are 2 symmetry adapted cartesian basis functions of B3U symmetry. There are 6 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 1 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 2 symmetry adapted basis functions of B1U symmetry. There are 2 symmetry adapted basis functions of B2U symmetry. There are 2 symmetry adapted basis functions of B3U symmetry. 15 basis functions, 28 primitive gaussians, 15 cartesian basis functions 3 alpha electrons 3 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. NAtoms= 1 NActive= 1 NUniq= 1 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= 15 RedAO= T EigKep= 1.35D-01 NBF= 6 1 1 1 0 2 2 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 6 1 1 1 0 2 2 2 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ebr16\Labs\Computational Labs\1styearlab\ebr_c_opt_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 (A1G) (?A) (?B) Virtual (?A) (?A) (?A) (A1G) (T2G) (T2G) (T2G) (?B) (?B) (?B) (?B) (?B) Keep R1 ints in memory in symmetry-blocked form, NReq=890777. 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. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. SCF Done: E(RB3LYP) = -37.7760076939 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0074 Density matrix has only Abelian symmetry. Density matrix has only Abelian symmetry. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000000 RMS 0.000000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorN and points 2 The second derivative matrix: X1 Y1 Z1 X1 0.00000 Y1 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 ITU= 0 0 Eigenvalues --- En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda= 0.00000000D+00. RFO step: ModMin= 1 Lambda= 0.00000000D+00 EMin= 3.14345557-162 Using NR instead of RFO step for point 1. RFO step: ModMin= 1 Lambda= 0.00000000D+00 EMin= 3.14345557-162 Using NR instead of RFO step for point 2. DidBck=F Rises=F DIIS coefs: 1.00000 0.00000 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.58196 0.00000 0.00000 NaN NaN NaN Y1 2.43961 0.00000 0.00000 NaN NaN NaN Z1 0.00000 0.00000 0.00000 NaN NaN NaN Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement NaN 0.001800 YES RMS Displacement NaN 0.001200 YES Predicted change in Energy= NaN Optimization completed on the basis of negligible forces. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.895492 1.290984 0.000000 --------------------------------------------------------------------- Stoichiometry C Framework group OH[O(C)] Deg. of freedom 0 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (?A) (?B) Virtual (?B) (?B) (?B) (?B) (?B) (A1G) (?A) (T2G) (T2G) (T2G) (?A) (?A) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -10.31724 -0.53126 -0.19294 Alpha virt. eigenvalues -- -0.13144 -0.13144 0.53645 0.53645 0.54582 Alpha virt. eigenvalues -- 0.58507 1.66503 1.66503 1.68458 1.68458 Alpha virt. eigenvalues -- 1.70711 3.77420 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O O O V V Eigenvalues -- -10.31724 -0.53126 -0.19294 -0.13144 -0.13144 1 1 C 1S 0.99292 -0.23542 0.00000 0.00000 0.00000 2 2S 0.04570 0.50385 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.60346 4 2PY 0.00000 0.00000 0.00000 0.60346 0.00000 5 2PZ 0.00000 0.00000 0.63606 0.00000 0.00000 6 3S -0.00486 0.60552 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.52454 8 3PY 0.00000 0.00000 0.00000 0.52454 0.00000 9 3PZ 0.00000 0.00000 0.49011 0.00000 0.00000 10 4XX -0.00961 -0.01150 0.00000 0.00000 0.00000 11 4YY -0.00961 -0.01150 0.00000 0.00000 0.00000 12 4ZZ -0.00947 -0.02445 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 6 7 8 9 10 V V V (A1G)--V V Eigenvalues -- 0.53645 0.53645 0.54582 0.58507 1.66503 1 1 C 1S 0.00000 0.00000 0.00000 0.05213 0.00000 2 2S 0.00000 0.00000 0.00000 -1.45563 0.00000 3 2PX 0.00000 -1.05664 0.00000 0.00000 0.00000 4 2PY -1.05664 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.03734 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 1.65598 0.00000 7 3PX 0.00000 1.09796 0.00000 0.00000 0.00000 8 3PY 1.09796 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 1.11375 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 -0.11483 0.86603 11 4YY 0.00000 0.00000 0.00000 -0.11483 -0.86603 12 4ZZ 0.00000 0.00000 0.00000 -0.10582 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 11 12 13 14 15 (T2G)--V (T2G)--V (T2G)--V V V Eigenvalues -- 1.66503 1.68458 1.68458 1.70711 3.77420 1 1 C 1S 0.00000 0.00000 0.00000 -0.00607 -0.43321 2 2S 0.00000 0.00000 0.00000 0.04019 3.23466 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 0.00000 6 3S 0.00000 0.00000 0.00000 0.00125 0.71308 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 0.00000 10 4XX 0.00000 0.00000 0.00000 -0.51399 -1.73560 11 4YY 0.00000 0.00000 0.00000 -0.51399 -1.73560 12 4ZZ 0.00000 0.00000 0.00000 0.98587 -1.74816 13 4XY 1.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 1.00000 0.00000 0.00000 15 4YZ 0.00000 1.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.08262 2 2S -0.14649 0.51190 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.80914 6 3S -0.29475 0.60973 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.62347 10 4XX -0.01367 -0.01247 0.00000 0.00000 0.00000 11 4YY -0.01367 -0.01247 0.00000 0.00000 0.00000 12 4ZZ -0.00730 -0.02550 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 6 7 8 9 10 6 3S 0.73335 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.48041 10 4XX -0.01384 0.00000 0.00000 0.00000 0.00045 11 4YY -0.01384 0.00000 0.00000 0.00000 0.00045 12 4ZZ -0.02951 0.00000 0.00000 0.00000 0.00074 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 11 12 13 14 15 11 4YY 0.00045 12 4ZZ 0.00074 0.00137 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.08262 2 2S -0.03209 0.51190 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.80914 6 3S -0.05431 0.49527 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.35523 10 4XX -0.00108 -0.00886 0.00000 0.00000 0.00000 11 4YY -0.00108 -0.00886 0.00000 0.00000 0.00000 12 4ZZ -0.00058 -0.01811 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 6 7 8 9 10 6 3S 0.73335 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.48041 10 4XX -0.00872 0.00000 0.00000 0.00000 0.00045 11 4YY -0.00872 0.00000 0.00000 0.00000 0.00015 12 4ZZ -0.01859 0.00000 0.00000 0.00000 0.00025 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 11 12 13 14 15 11 4YY 0.00045 12 4ZZ 0.00025 0.00137 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 C 1S 1.99347 2 2S 0.93926 3 2PX 0.00000 4 2PY 0.00000 5 2PZ 1.16436 6 3S 1.13829 7 3PX 0.00000 8 3PY 0.00000 9 3PZ 0.83564 10 4XX -0.01781 11 4YY -0.01781 12 4ZZ -0.03541 13 4XY 0.00000 14 4XZ 0.00000 15 4YZ 0.00000 Condensed to atoms (all electrons): 1 1 C 6.000000 Mulliken charges: 1 1 C 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 Electronic spatial extent (au): = 13.3245 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7013 YY= -4.7013 ZZ= -8.5192 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2726 YY= 1.2726 ZZ= -2.5453 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4.1710 YYYY= -4.1710 ZZZZ= -10.7831 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.3903 XXZZ= -2.4923 YYZZ= -2.4923 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-8.792677402742D+01 KE= 3.749977301386D+01 Symmetry AG KE= 3.506488104492D+01 Symmetry B1G KE= 6.879203163513D-52 Symmetry B2G KE= 2.345524500392D-36 Symmetry B3G KE= 2.345524500393D-36 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 2.434891968936D+00 Symmetry B2U KE= 4.564691312671D-33 Symmetry B3U KE= 4.564691312671D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -10.317241 15.895557 2 O -0.531255 1.636883 3 O -0.192940 1.217446 4 V -0.131442 1.147783 5 V -0.131442 1.147783 6 V 0.536446 2.066549 7 V 0.536446 2.066549 8 V 0.545822 1.996886 9 (A1G)--V 0.585071 1.769516 10 V 1.665027 2.800000 11 (T2G)--V 1.665027 2.800000 12 (T2G)--V 1.684583 2.800000 13 (T2G)--V 1.684583 2.800000 14 V 1.707105 2.801049 15 V 3.774200 9.481311 Total kinetic energy from orbitals= 3.749977301386D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: C optimization Storage needed: 819 in NPA, 1277 in NBO ( 268435447 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 2.00000 -10.31613 2 C 1 S Val( 2S) 1.99985 -0.53220 3 C 1 S Ryd( 3S) 0.00000 1.78192 4 C 1 S Ryd( 4S) 0.00000 2.57725 5 C 1 px Val( 2p) 0.00000 -0.13079 6 C 1 px Ryd( 3p) 0.00000 0.53580 7 C 1 py Val( 2p) 0.00000 -0.13079 8 C 1 py Ryd( 3p) 0.00000 0.53580 9 C 1 pz Val( 2p) 2.00000 -0.19294 10 C 1 pz Ryd( 3p) 0.00000 0.54582 11 C 1 dxy Ryd( 3d) 0.00000 1.66503 12 C 1 dxz Ryd( 3d) 0.00000 1.68458 13 C 1 dyz Ryd( 3d) 0.00000 1.68458 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.66503 15 C 1 dz2 Ryd( 3d) 0.00015 1.70704 WARNING: Population inversion found on atom C 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.00000 2.00000 3.99985 0.00015 6.00000 ======================================================================= * Total * 0.00000 2.00000 3.99985 0.00015 6.00000 Natural Population -------------------------------------------------------- Core 2.00000 (100.0000% of 2) Valence 3.99985 ( 99.9963% of 4) Natural Minimal Basis 5.99985 ( 99.9975% of 6) Natural Rydberg Basis 0.00015 ( 0.0025% of 6) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 2.00)2p( 2.00) 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 6.00000 0.00000 1 0 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 2.00000 (100.000% of 2) Valence Lewis 4.00000 (100.000% of 4) ================== ============================ Total Lewis 6.00000 (100.000% of 6) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 6) Rydberg non-Lewis 0.00000 ( 0.000% of 6) ================== ============================ Total non-Lewis 0.00000 ( 0.000% of 6) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) CR ( 1) C 1 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 2. (2.00000) LP ( 1) C 1 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 0.0000 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 -0.0086 3. (2.00000) LP ( 2) C 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.00000) LP*( 3) C 1 s(100.00%) 5. (0.00000) LP*( 4) C 1 s(100.00%) 6. (0.00000) RY*( 1) C 1 s( 0.00%)p 1.00(100.00%) 7. (0.00000) RY*( 2) C 1 s( 0.00%)p 1.00(100.00%) 8. (0.00000) RY*( 3) C 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 5) C 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 12. (0.00000) RY*( 7) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 13. (0.00000) RY*( 8) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*(10) C 1 s( 0.01%)p 0.00( 0.00%)d 1.00( 99.99%) 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 ======================================================================================== 3. LP ( 2) C 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 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C) 1. CR ( 1) C 1 2.00000 -10.31613 2. LP ( 1) C 1 2.00000 -0.53236 3. LP ( 2) C 1 2.00000 -0.19294 4. LP*( 3) C 1 0.00000 1.78192 5. LP*( 4) C 1 0.00000 2.57725 6. RY*( 1) C 1 0.00000 -0.13079 7. RY*( 2) C 1 0.00000 0.53580 8. RY*( 3) C 1 0.00000 -0.13079 9. RY*( 4) C 1 0.00000 0.53580 10. RY*( 5) C 1 0.00000 0.54582 11. RY*( 6) C 1 0.00000 1.66503 12. RY*( 7) C 1 0.00000 1.68458 13. RY*( 8) C 1 0.00000 1.68458 14. RY*( 9) C 1 0.00000 1.66503 15. RY*( 10) C 1 0.00000 1.70721 ------------------------------- Total Lewis 6.00000 (100.0000%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 6.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-113|FOpt|RB3LYP|6-31G(d,p)|C1|EBR16|23-Feb- 2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine pop=(full,nbo)||C optimization||0,1|C,-1.89549182,1.29098359,0 .||Version=EM64W-G09RevD.01|HF=-37.7760077|RMSD=1.529e-009|RMSF=0.000e +000|Dipole=0.,0.,0.|Quadrupole=-1.892332,0.946166,0.946166,0.,0.,0.|P G=OH [O(C1)]||@ HE THAT WALD REACHE THE SWEITE ROSE SULD NOW AND THEN BE SCRATCHED WT THE SCHARPE BREERES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 23 11:10:41 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: "\\icnas4.cc.ic.ac.uk\ebr16\Labs\Computational Labs\1styearlab\ebr_c_opt_pop.chk" -------------- C optimization -------------- Charge = 0 Multiplicity = 1 No Z-Matrix found in file; cartesian coordinates used. C -1.895491820000 1.290983590000 0.000000000000 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.895492 1.290984 0.000000 --------------------------------------------------------------------- Stoichiometry C Framework group OH[O(C)] Deg. of freedom 0 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Standard basis: 6-31G(d,p) (6D, 7F) There are 6 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 1 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 2 symmetry adapted cartesian basis functions of B1U symmetry. There are 2 symmetry adapted cartesian basis functions of B2U symmetry. There are 2 symmetry adapted cartesian basis functions of B3U symmetry. There are 6 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 1 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 2 symmetry adapted basis functions of B1U symmetry. There are 2 symmetry adapted basis functions of B2U symmetry. There are 2 symmetry adapted basis functions of B3U symmetry. 15 basis functions, 28 primitive gaussians, 15 cartesian basis functions 3 alpha electrons 3 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. NAtoms= 1 NActive= 1 NUniq= 1 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= 15 RedAO= T EigKep= 1.35D-01 NBF= 6 1 1 1 0 2 2 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 6 1 1 1 0 2 2 2 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ebr16\Labs\Computational Labs\1styearlab\ebr_c_opt_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 (A1G) (?A) (?B) Virtual (?B) (?B) (?B) (?B) (?B) (A1G) (?A) (T2G) (T2G) (T2G) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=890777. 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. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. SCF Done: E(RB3LYP) = -37.7760076939 A.U. after 1 cycles NFock= 1 Conv=0.77D-09 -V/T= 2.0074 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 15 NBasis= 15 NAE= 3 NBE= 3 NFC= 0 NFV= 0 NROrb= 15 NOA= 3 NOB= 3 NVA= 12 NVB= 12 **** Warning!!: The smallest alpha delta epsilon is 0.61498433D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 2 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=1 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=867939. CalDSu exits because no D1Ps are significant. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 3 vectors produced by pass 0 Test12= 6.00D-16 1.67D-08 XBig12= 5.73D+00 2.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 6.00D-16 1.67D-08 XBig12= 1.16D-01 3.04D-01. 3 vectors produced by pass 2 Test12= 6.00D-16 1.67D-08 XBig12= 1.68D-05 3.39D-03. 3 vectors produced by pass 3 Test12= 6.00D-16 1.67D-08 XBig12= 1.81D-08 1.05D-04. 3 vectors produced by pass 4 Test12= 6.00D-16 1.67D-08 XBig12= 2.90D-13 4.56D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 15 with 3 vectors. Isotropic polarizability for W= 0.000000 5.51 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 (A1G) (?A) (?B) Virtual (?B) (?B) (?B) (?B) (?B) (A1G) (?A) (T2G) (T2G) (T2G) (?A) (?A) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -10.31724 -0.53126 -0.19294 Alpha virt. eigenvalues -- -0.13144 -0.13144 0.53645 0.53645 0.54582 Alpha virt. eigenvalues -- 0.58507 1.66503 1.66503 1.68458 1.68458 Alpha virt. eigenvalues -- 1.70711 3.77420 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O O O V V Eigenvalues -- -10.31724 -0.53126 -0.19294 -0.13144 -0.13144 1 1 C 1S 0.99292 -0.23542 0.00000 0.00000 0.00000 2 2S 0.04570 0.50385 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.60346 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.60346 5 2PZ 0.00000 0.00000 0.63606 0.00000 0.00000 6 3S -0.00486 0.60552 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.52454 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.52454 9 3PZ 0.00000 0.00000 0.49011 0.00000 0.00000 10 4XX -0.00961 -0.01150 0.00000 0.00000 0.00000 11 4YY -0.00961 -0.01150 0.00000 0.00000 0.00000 12 4ZZ -0.00947 -0.02445 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 6 7 8 9 10 V V V (A1G)--V V Eigenvalues -- 0.53645 0.53645 0.54582 0.58507 1.66503 1 1 C 1S 0.00000 0.00000 0.00000 0.05213 0.00000 2 2S 0.00000 0.00000 0.00000 -1.45563 0.00000 3 2PX 0.00000 -1.05664 0.00000 0.00000 0.00000 4 2PY -1.05664 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.03734 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 1.65598 0.00000 7 3PX 0.00000 1.09796 0.00000 0.00000 0.00000 8 3PY 1.09796 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 1.11375 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 -0.11483 0.86603 11 4YY 0.00000 0.00000 0.00000 -0.11483 -0.86603 12 4ZZ 0.00000 0.00000 0.00000 -0.10582 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 11 12 13 14 15 (T2G)--V (T2G)--V (T2G)--V V V Eigenvalues -- 1.66503 1.68458 1.68458 1.70711 3.77420 1 1 C 1S 0.00000 0.00000 0.00000 -0.00607 -0.43321 2 2S 0.00000 0.00000 0.00000 0.04019 3.23466 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 0.00000 6 3S 0.00000 0.00000 0.00000 0.00125 0.71308 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 0.00000 10 4XX 0.00000 0.00000 0.00000 -0.51399 -1.73560 11 4YY 0.00000 0.00000 0.00000 -0.51399 -1.73560 12 4ZZ 0.00000 0.00000 0.00000 0.98587 -1.74816 13 4XY 1.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 1.00000 0.00000 0.00000 15 4YZ 0.00000 1.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.08262 2 2S -0.14649 0.51190 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.80914 6 3S -0.29475 0.60973 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.62347 10 4XX -0.01367 -0.01247 0.00000 0.00000 0.00000 11 4YY -0.01367 -0.01247 0.00000 0.00000 0.00000 12 4ZZ -0.00730 -0.02550 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 6 7 8 9 10 6 3S 0.73335 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.48041 10 4XX -0.01384 0.00000 0.00000 0.00000 0.00045 11 4YY -0.01384 0.00000 0.00000 0.00000 0.00045 12 4ZZ -0.02951 0.00000 0.00000 0.00000 0.00074 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 11 12 13 14 15 11 4YY 0.00045 12 4ZZ 0.00074 0.00137 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.08262 2 2S -0.03209 0.51190 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.80914 6 3S -0.05431 0.49527 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.35523 10 4XX -0.00108 -0.00886 0.00000 0.00000 0.00000 11 4YY -0.00108 -0.00886 0.00000 0.00000 0.00000 12 4ZZ -0.00058 -0.01811 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 6 7 8 9 10 6 3S 0.73335 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.48041 10 4XX -0.00872 0.00000 0.00000 0.00000 0.00045 11 4YY -0.00872 0.00000 0.00000 0.00000 0.00015 12 4ZZ -0.01859 0.00000 0.00000 0.00000 0.00025 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 11 12 13 14 15 11 4YY 0.00045 12 4ZZ 0.00025 0.00137 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 C 1S 1.99347 2 2S 0.93926 3 2PX 0.00000 4 2PY 0.00000 5 2PZ 1.16436 6 3S 1.13829 7 3PX 0.00000 8 3PY 0.00000 9 3PZ 0.83564 10 4XX -0.01781 11 4YY -0.01781 12 4ZZ -0.03541 13 4XY 0.00000 14 4XZ 0.00000 15 4YZ 0.00000 Condensed to atoms (all electrons): 1 1 C 6.000000 Mulliken charges: 1 1 C 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 APT charges: 1 1 C 0.000000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 Electronic spatial extent (au): = 13.3245 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7013 YY= -4.7013 ZZ= -8.5192 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2726 YY= 1.2726 ZZ= -2.5453 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4.1710 YYYY= -4.1710 ZZZZ= -10.7831 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.3903 XXZZ= -2.4923 YYZZ= -2.4923 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-8.792677410229D+01 KE= 3.749977305720D+01 Symmetry AG KE= 3.506488106699D+01 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 2.345524448585D-36 Symmetry B3G KE= 2.345524448585D-36 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 2.434891990211D+00 Symmetry B2U KE= 4.564691352556D-33 Symmetry B3U KE= 4.564691352556D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -10.317241 15.895557 2 O -0.531255 1.636883 3 O -0.192940 1.217446 4 V -0.131442 1.147783 5 V -0.131442 1.147783 6 V 0.536446 2.066549 7 V 0.536446 2.066549 8 V 0.545822 1.996886 9 (A1G)--V 0.585071 1.769516 10 V 1.665027 2.800000 11 (T2G)--V 1.665027 2.800000 12 (T2G)--V 1.684583 2.800000 13 (T2G)--V 1.684583 2.800000 14 V 1.707105 2.801049 15 V 3.774200 9.481311 Total kinetic energy from orbitals= 3.749977305720D+01 Exact polarizability: 6.728 0.000 6.728 0.000 0.000 3.070 Approx polarizability: 9.949 0.000 9.949 0.000 0.000 2.905 ******************************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: C optimization Storage needed: 819 in NPA, 1277 in NBO ( 268435447 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 2.00000 -10.31613 2 C 1 S Val( 2S) 1.99985 -0.53220 3 C 1 S Ryd( 3S) 0.00000 0.75555 4 C 1 S Ryd( 4S) 0.00000 3.60362 5 C 1 px Val( 2p) 0.00000 -0.13079 6 C 1 px Ryd( 3p) 0.00000 0.53580 7 C 1 py Val( 2p) 0.00000 -0.13079 8 C 1 py Ryd( 3p) 0.00000 0.53580 9 C 1 pz Val( 2p) 2.00000 -0.19294 10 C 1 pz Ryd( 3p) 0.00000 0.54582 11 C 1 dxy Ryd( 3d) 0.00000 1.66503 12 C 1 dxz Ryd( 3d) 0.00000 1.68458 13 C 1 dyz Ryd( 3d) 0.00000 1.68458 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.66503 15 C 1 dz2 Ryd( 3d) 0.00015 1.70704 WARNING: Population inversion found on atom C 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.00000 2.00000 3.99985 0.00015 6.00000 ======================================================================= * Total * 0.00000 2.00000 3.99985 0.00015 6.00000 Natural Population -------------------------------------------------------- Core 2.00000 (100.0000% of 2) Valence 3.99985 ( 99.9963% of 4) Natural Minimal Basis 5.99985 ( 99.9975% of 6) Natural Rydberg Basis 0.00015 ( 0.0025% of 6) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 2.00)2p( 2.00) 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 6.00000 0.00000 1 0 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 2.00000 (100.000% of 2) Valence Lewis 4.00000 (100.000% of 4) ================== ============================ Total Lewis 6.00000 (100.000% of 6) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 6) Rydberg non-Lewis 0.00000 ( 0.000% of 6) ================== ============================ Total non-Lewis 0.00000 ( 0.000% of 6) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) CR ( 1) C 1 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 2. (2.00000) LP ( 1) C 1 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 0.0000 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 -0.0086 3. (2.00000) LP ( 2) C 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.00000) LP*( 3) C 1 s(100.00%) 5. (0.00000) LP*( 4) C 1 s(100.00%) 6. (0.00000) RY*( 1) C 1 s( 0.00%)p 1.00(100.00%) 7. (0.00000) RY*( 2) C 1 s( 0.00%)p 1.00(100.00%) 8. (0.00000) RY*( 3) C 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 5) C 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 12. (0.00000) RY*( 7) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 13. (0.00000) RY*( 8) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*(10) C 1 s( 0.01%)p 0.00( 0.00%)d 1.00( 99.99%) 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 ======================================================================================== 3. LP ( 2) C 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 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C) 1. CR ( 1) C 1 2.00000 -10.31613 2. LP ( 1) C 1 2.00000 -0.53236 3. LP ( 2) C 1 2.00000 -0.19294 4. LP*( 3) C 1 0.00000 0.75555 5. LP*( 4) C 1 0.00000 3.60362 6. RY*( 1) C 1 0.00000 -0.13079 7. RY*( 2) C 1 0.00000 0.53580 8. RY*( 3) C 1 0.00000 -0.13079 9. RY*( 4) C 1 0.00000 0.53580 10. RY*( 5) C 1 0.00000 0.54582 11. RY*( 6) C 1 0.00000 1.66503 12. RY*( 7) C 1 0.00000 1.68458 13. RY*( 8) C 1 0.00000 1.68458 14. RY*( 9) C 1 0.00000 1.66503 15. RY*( 10) C 1 0.00000 1.70721 ------------------------------- Total Lewis 6.00000 (100.0000%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 6.00000 (100.0000%) Charge unit 1 0.00000 Density matrix has only Abelian symmetry. Density matrix has only Abelian symmetry. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0000 0.0000 0.0000 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 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: ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Molecular mass: 12.00000 amu. Zero-point vibrational energy 0.0 (Joules/Mol) 0.00000 (Kcal/Mol) Vibrational temperatures: (Kelvin) Zero-point correction= 0.000000 (Hartree/Particle) Thermal correction to Energy= 0.001416 Thermal correction to Enthalpy= 0.002360 Thermal correction to Gibbs Free Energy= -0.013508 Sum of electronic and zero-point Energies= -37.776008 Sum of electronic and thermal Energies= -37.774591 Sum of electronic and thermal Enthalpies= -37.773647 Sum of electronic and thermal Free Energies= -37.789516 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 0.889 2.981 33.398 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.398 Rotational 0.000 0.000 0.000 Vibrational 0.000 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot 0.163391D+07 6.213227 14.306484 Total V=0 0.163391D+07 6.213227 14.306484 Vib (Bot) 0.100000D+01 0.000000 0.000000 Vib (V=0) 0.100000D+01 0.000000 0.000000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.163391D+07 6.213227 14.306484 Rotational 0.100000D+01 0.000000 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000000 RMS 0.000000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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: X1 Y1 Z1 X1 0.00000 Y1 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 ITU= 0 Eigenvalues --- Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.58196 0.00000 0.00000 0.00000 0.00000 -3.58196 Y1 2.43961 0.00000 0.00000 0.00000 0.00000 2.43961 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy= 0.000000D+00 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-113|Freq|RB3LYP|6-31G(d,p)|C1|EBR16|23-Feb- 2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ,p) Freq||C optimization||0,1|C,-1.89549182,1.29098359,0.||Version=EM6 4W-G09RevD.01|HF=-37.7760077|RMSD=7.707e-010|RMSF=0.000e+000|Thermal=0 .0014163|Dipole=0.,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.|Polar= 3.0702976,0.,6.7277306,0.,0.,6.7277306|PG=OH [O(C1)]|NImag=0||0.,0.,0. ,0.,0.,0.||0.,0.,0.|||@ HE THAT WALD REACHE THE SWEITE ROSE SULD NOW AND THEN BE SCRATCHED WT THE SCHARPE BREERES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. 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 Thu Feb 23 11:10:48 2017.