Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3956. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 04-Mar-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\cjc415\Desktop\1styearlab\CH3 carbocation\clara_ch3car bocation_optf_pop2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 0. H 0. 1.0702 0. H 0.92682 -0.5351 0. H -0.92682 -0.5351 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0702 estimate D2E/DX2 ! ! R2 R(1,3) 1.0702 estimate D2E/DX2 ! ! R3 R(1,4) 1.0702 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.070203 0.000000 3 1 0 0.926823 -0.535102 0.000000 4 1 0 -0.926823 -0.535102 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.070203 0.000000 3 H 1.070203 1.853647 0.000000 4 H 1.070203 1.853647 1.853647 0.000000 Stoichiometry CH3(1+) Framework group D3H[O(C),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.070203 0.000000 3 1 0 -0.926823 -0.535102 0.000000 4 1 0 0.926823 -0.535102 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 291.8825623 291.8825623 145.9412812 Standard basis: 6-31G(d,p) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 15 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 9.7567917225 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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= 4.58D-02 NBF= 15 2 8 5 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 15 2 8 5 ExpMin= 1.61D-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 (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (E') (E') (A1') (A2') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=994431. 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) = -39.4834788435 A.U. after 8 cycles NFock= 8 Conv=0.35D-09 -V/T= 2.0081 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (E') (E') (A1') (A2') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -10.65125 -1.05820 -0.79545 -0.79545 Alpha virt. eigenvalues -- -0.48858 -0.16572 -0.11444 -0.11444 0.20570 Alpha virt. eigenvalues -- 0.20570 0.21962 0.35265 0.55919 0.55919 Alpha virt. eigenvalues -- 0.63192 1.05597 1.05597 1.55758 1.55758 Alpha virt. eigenvalues -- 1.61242 1.65581 1.93467 2.21070 2.21070 Alpha virt. eigenvalues -- 2.38465 2.38465 2.91355 3.11053 3.11053 Alpha virt. eigenvalues -- 3.87285 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--V Eigenvalues -- -10.65125 -1.05820 -0.79545 -0.79545 -0.48858 1 1 C 1S 0.99284 -0.21066 0.00000 0.00000 0.00000 2 2S 0.04805 0.45669 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.52024 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.52024 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63085 6 3S -0.01062 0.38665 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.19186 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.19186 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.48292 10 4XX -0.00901 -0.00490 0.00000 -0.01972 0.00000 11 4YY -0.00901 -0.00490 0.00000 0.01972 0.00000 12 4ZZ -0.00975 -0.02082 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.02277 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00048 0.15352 0.00000 0.28508 0.00000 17 2S 0.00212 0.02119 0.00000 0.14044 0.00000 18 3PX 0.00000 0.00000 0.00797 0.00000 0.00000 19 3PY 0.00017 -0.01494 0.00000 -0.01125 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01707 21 3 H 1S -0.00048 0.15352 -0.24688 -0.14254 0.00000 22 2S 0.00212 0.02119 -0.12163 -0.07022 0.00000 23 3PX -0.00015 0.01294 -0.00644 -0.00832 0.00000 24 3PY -0.00008 0.00747 -0.00832 0.00317 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.01707 26 4 H 1S -0.00048 0.15352 0.24688 -0.14254 0.00000 27 2S 0.00212 0.02119 0.12163 -0.07022 0.00000 28 3PX 0.00015 -0.01294 -0.00644 0.00832 0.00000 29 3PY -0.00008 0.00747 0.00832 0.00317 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.01707 6 7 8 9 10 (A1')--V (E')--V (E')--V (E')--V (E')--V Eigenvalues -- -0.16572 -0.11444 -0.11444 0.20570 0.20570 1 1 C 1S -0.14750 0.00000 0.00000 0.00000 0.00000 2 2S 0.33716 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.45272 0.00000 -0.71753 4 2PY 0.00000 -0.45272 0.00000 -0.71753 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 1.99774 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.26615 0.00000 1.76279 8 3PY 0.00000 -1.26615 0.00000 1.76279 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.02496 -0.03848 0.00000 0.08050 0.00000 11 4YY -0.02496 0.03848 0.00000 -0.08050 0.00000 12 4ZZ 0.00844 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.04443 0.00000 0.09296 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.11015 0.17073 0.00000 -0.41103 0.00000 17 2S -1.02373 1.73991 0.00000 -0.58650 0.00000 18 3PX 0.00000 0.00000 0.02291 0.00000 0.04344 19 3PY -0.01154 0.01338 0.00000 0.04016 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.11015 -0.08536 0.14786 0.20551 0.35596 22 2S -1.02373 -0.86995 1.50681 0.29325 0.50792 23 3PX 0.00999 0.01572 -0.00431 -0.00142 0.04098 24 3PY 0.00577 -0.01384 -0.01572 0.04262 -0.00142 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.11015 -0.08536 -0.14786 0.20551 -0.35596 27 2S -1.02373 -0.86995 -1.50681 0.29325 -0.50792 28 3PX -0.00999 -0.01572 -0.00431 0.00142 0.04098 29 3PY 0.00577 -0.01384 0.01572 0.04262 0.00142 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (A2")--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 0.21962 0.35265 0.55919 0.55919 0.63192 1 1 C 1S 0.00000 -0.07587 0.00000 0.00000 0.01242 2 2S 0.00000 -0.70944 0.00000 0.00000 -1.79342 3 2PX 0.00000 0.00000 0.00000 -0.72752 0.00000 4 2PY 0.00000 0.00000 0.72752 0.00000 0.00000 5 2PZ -1.03604 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 1.69814 0.00000 0.00000 4.01259 7 3PX 0.00000 0.00000 0.00000 1.43007 0.00000 8 3PY 0.00000 0.00000 -1.43007 0.00000 0.00000 9 3PZ 1.11832 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.18447 0.23099 0.00000 0.01026 11 4YY 0.00000 -0.18447 -0.23099 0.00000 0.01026 12 4ZZ 0.00000 0.12679 0.00000 0.00000 -0.12132 13 4XY 0.00000 0.00000 0.00000 -0.26673 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.57694 -0.80469 0.00000 0.34925 17 2S 0.00000 -0.01128 1.86660 0.00000 -1.29768 18 3PX 0.00000 0.00000 0.00000 -0.05799 0.00000 19 3PY 0.00000 -0.03035 -0.09379 0.00000 0.06586 20 3PZ -0.01025 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 -0.57694 0.40235 -0.69689 0.34925 22 2S 0.00000 -0.01128 -0.93330 1.61653 -1.29768 23 3PX 0.00000 0.02628 -0.06572 0.05585 -0.05704 24 3PY 0.00000 0.01517 0.02004 0.06572 -0.03293 25 3PZ -0.01025 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 -0.57694 0.40235 0.69689 0.34925 27 2S 0.00000 -0.01128 -0.93330 -1.61653 -1.29768 28 3PX 0.00000 -0.02628 0.06572 0.05585 0.05704 29 3PY 0.00000 0.01517 0.02004 -0.06572 -0.03293 30 3PZ -0.01025 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (E")--V (E")--V (E')--V (E')--V (A1')--V Eigenvalues -- 1.05597 1.05597 1.55758 1.55758 1.61242 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.05294 2 2S 0.00000 0.00000 0.00000 0.00000 0.25816 3 2PX 0.00000 0.00000 0.00000 -0.03618 0.00000 4 2PY 0.00000 0.00000 -0.03618 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 -0.90749 7 3PX 0.00000 0.00000 0.00000 0.80596 0.00000 8 3PY 0.00000 0.00000 0.80596 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.56951 0.00000 -0.37396 11 4YY 0.00000 0.00000 0.56951 0.00000 -0.37396 12 4ZZ 0.00000 0.00000 0.00000 0.00000 1.04672 13 4XY 0.00000 0.00000 0.00000 -0.65761 0.00000 14 4XZ 0.73726 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.73726 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 -0.63080 0.00000 0.35255 17 2S 0.00000 0.00000 -0.14724 0.00000 0.07044 18 3PX 0.00000 0.00000 0.00000 -0.41438 0.00000 19 3PY 0.00000 0.00000 -0.22552 0.00000 0.15280 20 3PZ 0.00000 0.37086 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.31540 0.54629 0.35255 22 2S 0.00000 0.00000 0.07362 0.12751 0.07044 23 3PX 0.00000 0.00000 0.08178 -0.27274 -0.13233 24 3PY 0.00000 0.00000 -0.36717 0.08178 -0.07640 25 3PZ -0.32117 -0.18543 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 0.00000 0.31540 -0.54629 0.35255 27 2S 0.00000 0.00000 0.07362 -0.12751 0.07044 28 3PX 0.00000 0.00000 -0.08178 -0.27274 0.13233 29 3PY 0.00000 0.00000 -0.36717 -0.08178 -0.07640 30 3PZ 0.32117 -0.18543 0.00000 0.00000 0.00000 21 22 23 24 25 (A2')--V (A2")--V (E")--V (E")--V (E')--V Eigenvalues -- 1.65581 1.93467 2.21070 2.21070 2.38465 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.35692 5 2PZ 0.00000 -0.15211 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 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 -0.62893 9 3PZ 0.00000 -0.31746 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.36872 11 4YY 0.00000 0.00000 0.00000 0.00000 0.36872 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.78687 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.78687 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.02312 17 2S 0.00000 0.00000 0.00000 0.00000 0.65687 18 3PX 0.57999 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 -0.44836 20 3PZ 0.00000 0.62106 0.00000 0.79907 0.00000 21 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.01156 22 2S 0.00000 0.00000 0.00000 0.00000 -0.32843 23 3PX -0.29000 0.00000 0.00000 0.00000 -0.53346 24 3PY 0.50229 0.00000 0.00000 0.00000 0.47562 25 3PZ 0.00000 0.62106 0.69201 -0.39953 0.00000 26 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.01156 27 2S 0.00000 0.00000 0.00000 0.00000 -0.32843 28 3PX -0.29000 0.00000 0.00000 0.00000 0.53346 29 3PY -0.50229 0.00000 0.00000 0.00000 0.47562 30 3PZ 0.00000 0.62106 -0.69201 -0.39953 0.00000 26 27 28 29 30 (E')--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 2.38465 2.91355 3.11053 3.11053 3.87285 1 1 C 1S 0.00000 -0.15666 0.00000 0.00000 -0.44639 2 2S 0.00000 1.11962 0.00000 0.00000 2.84804 3 2PX -0.35692 0.00000 -0.98099 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.98099 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 1.32090 0.00000 0.00000 1.43301 7 3PX -0.62893 0.00000 -0.37492 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.37492 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.16536 0.00000 -1.06601 -2.17157 11 4YY 0.00000 0.16536 0.00000 1.06601 -2.17157 12 4ZZ 0.00000 -0.94966 0.00000 0.00000 -1.57415 13 4XY -0.42576 0.00000 1.23092 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.39576 0.00000 -0.80804 0.39955 17 2S 0.00000 -0.43718 0.00000 -0.39062 -0.29375 18 3PX 0.78362 0.00000 -0.30794 0.00000 0.00000 19 3PY 0.00000 0.77814 0.00000 1.11325 -0.40356 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.02003 -0.39576 -0.69978 0.40402 0.39955 22 2S -0.56886 -0.43718 -0.33829 0.19531 -0.29375 23 3PX -0.14037 -0.67389 -0.91192 0.34871 0.34949 24 3PY -0.53346 -0.38907 -0.34871 0.50926 0.20178 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.02003 -0.39576 0.69978 0.40402 0.39955 27 2S 0.56886 -0.43718 0.33829 0.19531 -0.29375 28 3PX -0.14037 0.67389 -0.91192 -0.34871 -0.34949 29 3PY 0.53346 -0.38907 0.34871 0.50926 0.20178 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.06024 2 2S -0.09700 0.42175 3 2PX 0.00000 0.00000 0.54130 4 2PY 0.00000 0.00000 0.00000 0.54130 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.18399 0.35214 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.19962 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.19962 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.01582 -0.00534 0.00000 -0.02052 0.00000 11 4YY -0.01582 -0.00534 0.00000 0.02052 0.00000 12 4ZZ -0.01059 -0.01995 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.02369 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.06562 0.14017 0.00000 0.29662 0.00000 17 2S -0.00472 0.01955 0.00000 0.14613 0.00000 18 3PX 0.00000 0.00000 0.00829 0.00000 0.00000 19 3PY 0.00663 -0.01363 0.00000 -0.01170 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.06562 0.14017 -0.25688 -0.14831 0.00000 22 2S -0.00472 0.01955 -0.12655 -0.07306 0.00000 23 3PX -0.00574 0.01180 -0.00670 -0.00866 0.00000 24 3PY -0.00331 0.00681 -0.00866 0.00329 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.06562 0.14017 0.25688 -0.14831 0.00000 27 2S -0.00472 0.01955 0.12655 -0.07306 0.00000 28 3PX 0.00574 -0.01180 -0.00670 0.00866 0.00000 29 3PY -0.00331 0.00681 0.00866 0.00329 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.29922 7 3PX 0.00000 0.07362 8 3PY 0.00000 0.00000 0.07362 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00360 0.00000 -0.00757 0.00000 0.00099 11 4YY -0.00360 0.00000 0.00757 0.00000 -0.00057 12 4ZZ -0.01589 0.00000 0.00000 0.00000 0.00038 13 4XY 0.00000 -0.00874 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.11872 0.00000 0.10939 0.00000 -0.01274 17 2S 0.01634 0.00000 0.05389 0.00000 -0.00579 18 3PX 0.00000 0.00306 0.00000 0.00000 0.00000 19 3PY -0.01156 0.00000 -0.00432 0.00000 0.00059 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.11872 -0.09473 -0.05469 0.00000 0.00413 22 2S 0.01634 -0.04667 -0.02694 0.00000 0.00252 23 3PX 0.01001 -0.00247 -0.00319 0.00000 0.00020 24 3PY 0.00578 -0.00319 0.00121 0.00000 -0.00020 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.11872 0.09473 -0.05469 0.00000 0.00413 27 2S 0.01634 0.04667 -0.02694 0.00000 0.00252 28 3PX -0.01001 -0.00247 0.00319 0.00000 -0.00020 29 3PY 0.00578 0.00319 0.00121 0.00000 -0.00020 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00099 12 4ZZ 0.00038 0.00106 13 4XY 0.00000 0.00000 0.00104 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00975 -0.00638 0.00000 0.00000 0.00000 17 2S 0.00529 -0.00092 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 -0.00036 0.00000 0.00000 19 3PY -0.00030 0.00062 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00712 -0.00638 0.01124 0.00000 0.00000 22 2S -0.00302 -0.00092 0.00554 0.00000 0.00000 23 3PX -0.00045 -0.00054 0.00029 0.00000 0.00000 24 3PY 0.00005 -0.00031 0.00038 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00712 -0.00638 -0.01124 0.00000 0.00000 27 2S -0.00302 -0.00092 -0.00554 0.00000 0.00000 28 3PX 0.00045 0.00054 0.00029 0.00000 0.00000 29 3PY 0.00005 -0.00031 -0.00038 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.20967 17 2S 0.08658 0.04035 18 3PX 0.00000 0.00000 0.00013 19 3PY -0.01100 -0.00379 0.00000 0.00070 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.03413 -0.03353 -0.00393 -0.00138 0.00000 22 2S -0.03353 -0.01882 -0.00194 0.00095 0.00000 23 3PX -0.00077 -0.00179 -0.00010 -0.00020 0.00000 24 3PY 0.00410 0.00121 -0.00013 -0.00029 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.03413 -0.03353 0.00393 -0.00138 0.00000 27 2S -0.03353 -0.01882 0.00194 0.00095 0.00000 28 3PX 0.00077 0.00179 -0.00010 0.00020 0.00000 29 3PY 0.00410 0.00121 0.00013 -0.00029 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.20967 22 2S 0.08658 0.04035 23 3PX 0.00953 0.00328 0.00056 24 3PY 0.00550 0.00190 0.00025 0.00027 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.03413 -0.03353 0.00316 -0.00272 0.00000 27 2S -0.03353 -0.01882 0.00015 -0.00215 0.00000 28 3PX -0.00316 -0.00015 -0.00039 -0.00003 0.00000 29 3PY -0.00272 -0.00215 0.00003 -0.00001 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.20967 27 2S 0.08658 0.04035 28 3PX -0.00953 -0.00328 0.00056 29 3PY 0.00550 0.00190 -0.00025 0.00027 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.06024 2 2S -0.02125 0.42175 3 2PX 0.00000 0.00000 0.54130 4 2PY 0.00000 0.00000 0.00000 0.54130 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.03390 0.28603 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11374 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11374 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00125 -0.00379 0.00000 0.00000 0.00000 11 4YY -0.00125 -0.00379 0.00000 0.00000 0.00000 12 4ZZ -0.00084 -0.01417 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00234 0.04014 0.00000 0.11328 0.00000 17 2S -0.00045 0.00949 0.00000 0.03888 0.00000 18 3PX 0.00000 0.00000 0.00134 0.00000 0.00000 19 3PY -0.00034 0.00412 0.00000 0.00430 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00234 0.04014 0.08496 0.02832 0.00000 22 2S -0.00045 0.00949 0.02916 0.00972 0.00000 23 3PX -0.00026 0.00309 0.00158 0.00198 0.00000 24 3PY -0.00009 0.00103 0.00198 0.00010 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00234 0.04014 0.08496 0.02832 0.00000 27 2S -0.00045 0.00949 0.02916 0.00972 0.00000 28 3PX -0.00026 0.00309 0.00158 0.00198 0.00000 29 3PY -0.00009 0.00103 0.00198 0.00010 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.29922 7 3PX 0.00000 0.07362 8 3PY 0.00000 0.00000 0.07362 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00227 0.00000 0.00000 0.00000 0.00099 11 4YY -0.00227 0.00000 0.00000 0.00000 -0.00019 12 4ZZ -0.01001 0.00000 0.00000 0.00000 0.00013 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.04570 0.00000 0.05648 0.00000 -0.00158 17 2S 0.01166 0.00000 0.03122 0.00000 -0.00207 18 3PX 0.00000 0.00064 0.00000 0.00000 0.00000 19 3PY 0.00201 0.00000 0.00018 0.00000 -0.00008 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.04570 0.04236 0.01412 0.00000 0.00159 22 2S 0.01166 0.02341 0.00780 0.00000 0.00106 23 3PX 0.00150 -0.00005 0.00035 0.00000 0.00005 24 3PY 0.00050 0.00035 0.00018 0.00000 -0.00006 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.04570 0.04236 0.01412 0.00000 0.00159 27 2S 0.01166 0.02341 0.00780 0.00000 0.00106 28 3PX 0.00150 -0.00005 0.00035 0.00000 0.00005 29 3PY 0.00050 0.00035 0.00018 0.00000 -0.00006 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00099 12 4ZZ 0.00013 0.00106 13 4XY 0.00000 0.00000 0.00104 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00460 -0.00079 0.00000 0.00000 0.00000 17 2S 0.00232 -0.00033 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 -0.00011 0.00000 0.00000 19 3PY 0.00013 -0.00008 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00150 -0.00079 0.00293 0.00000 0.00000 22 2S -0.00114 -0.00033 0.00033 0.00000 0.00000 23 3PX -0.00012 -0.00006 0.00008 0.00000 0.00000 24 3PY 0.00000 -0.00002 -0.00001 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00150 -0.00079 0.00293 0.00000 0.00000 27 2S -0.00114 -0.00033 0.00033 0.00000 0.00000 28 3PX -0.00012 -0.00006 0.00008 0.00000 0.00000 29 3PY 0.00000 -0.00002 -0.00001 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.20967 17 2S 0.05699 0.04035 18 3PX 0.00000 0.00000 0.00013 19 3PY 0.00000 0.00000 0.00000 0.00070 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00046 -0.00441 0.00003 0.00002 0.00000 22 2S -0.00441 -0.00700 0.00009 -0.00007 0.00000 23 3PX -0.00001 -0.00008 0.00000 0.00000 0.00000 24 3PY 0.00005 0.00010 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00046 -0.00441 0.00003 0.00002 0.00000 27 2S -0.00441 -0.00700 0.00009 -0.00007 0.00000 28 3PX -0.00001 -0.00008 0.00000 0.00000 0.00000 29 3PY 0.00005 0.00010 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.20967 22 2S 0.05699 0.04035 23 3PX 0.00000 0.00000 0.00056 24 3PY 0.00000 0.00000 0.00000 0.00027 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00046 -0.00441 0.00005 0.00000 0.00000 27 2S -0.00441 -0.00700 0.00001 0.00000 0.00000 28 3PX 0.00005 0.00001 0.00001 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.20967 27 2S 0.05699 0.04035 28 3PX 0.00000 0.00000 0.00056 29 3PY 0.00000 0.00000 0.00000 0.00027 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 C 1S 1.99235 2 2S 0.82599 3 2PX 0.89174 4 2PY 0.89174 5 2PZ 0.00000 6 3S 0.71490 7 3PX 0.32013 8 3PY 0.32013 9 3PZ 0.00000 10 4XX -0.00486 11 4YY -0.00486 12 4ZZ -0.02732 13 4XY 0.00760 14 4XZ 0.00000 15 4YZ 0.00000 16 2 H 1S 0.51249 17 2S 0.16526 18 3PX 0.00223 19 3PY 0.01084 20 3PZ 0.00000 21 3 H 1S 0.51249 22 2S 0.16526 23 3PX 0.00868 24 3PY 0.00438 25 3PZ 0.00000 26 4 H 1S 0.51249 27 2S 0.16526 28 3PX 0.00868 29 3PY 0.00438 30 3PZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.852658 0.358296 0.358296 0.358296 2 H 0.358296 0.364839 -0.016158 -0.016158 3 H 0.358296 -0.016158 0.364839 -0.016158 4 H 0.358296 -0.016158 -0.016158 0.364839 Mulliken charges: 1 1 C 0.072456 2 H 0.309181 3 H 0.309181 4 H 0.309181 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.000000 Electronic spatial extent (au): = 22.0994 Charge= 1.0000 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= -4.1048 YY= -4.1048 ZZ= -5.0110 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3021 YY= 0.3021 ZZ= -0.6041 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.6106 ZZZ= 0.0000 XYY= 0.0000 XXY= -1.6106 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.9537 YYYY= -7.9537 ZZZZ= -3.5334 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6512 XXZZ= -2.4535 YYZZ= -2.4535 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.756791722503D+00 E-N=-1.074407070064D+02 KE= 3.916590475724D+01 Symmetry A1 KE= 3.692291895307D+01 Symmetry A2 KE= 8.679529372556D-34 Symmetry B1 KE= 2.242985804165D+00 Symmetry B2 KE= 7.708245732109D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -10.651251 15.886004 2 (A1')--O -1.058196 1.453963 3 (E')--O -0.795453 1.121493 4 (E')--O -0.795453 1.121493 5 (A2")--V -0.488580 1.209204 6 (A1')--V -0.165725 1.074153 7 (E')--V -0.114444 0.950379 8 (E')--V -0.114444 0.950379 9 (E')--V 0.205699 1.462834 10 (E')--V 0.205699 1.462834 11 (A2")--V 0.219617 1.991859 12 (A1')--V 0.352649 1.622928 13 (E')--V 0.559190 2.363005 14 (E')--V 0.559190 2.363005 15 (A1')--V 0.631923 2.282180 16 (E")--V 1.055970 2.462815 17 (E")--V 1.055970 2.462815 18 (E')--V 1.557582 2.997601 19 (E')--V 1.557582 2.997601 20 (A1')--V 1.612421 3.149945 21 (A2')--V 1.655809 2.809279 22 (A2")--V 1.934671 3.106277 23 (E")--V 2.210698 3.516343 24 (E")--V 2.210698 3.516343 25 (E')--V 2.384653 3.736930 26 (E')--V 2.384653 3.736930 27 (A1')--V 2.913549 5.081703 28 (E')--V 3.110528 5.189441 29 (E')--V 3.110528 5.189441 30 (A1')--V 3.872854 9.445433 Total kinetic energy from orbitals= 3.916590475724D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 2904 in NPA, 3721 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99961 -10.54217 2 C 1 S Val( 2S) 1.31935 -0.73618 3 C 1 S Ryd( 3S) 0.00000 0.50884 4 C 1 S Ryd( 4S) 0.00000 3.76059 5 C 1 px Val( 2p) 1.20785 -0.40607 6 C 1 px Ryd( 3p) 0.00000 0.23673 7 C 1 py Val( 2p) 1.20785 -0.40607 8 C 1 py Ryd( 3p) 0.00000 0.23673 9 C 1 pz Val( 2p) 0.00000 -0.47565 10 C 1 pz Ryd( 3p) 0.00000 0.20898 11 C 1 dxy Ryd( 3d) 0.00086 2.17390 12 C 1 dxz Ryd( 3d) 0.00000 1.45587 13 C 1 dyz Ryd( 3d) 0.00000 1.45587 14 C 1 dx2y2 Ryd( 3d) 0.00086 2.17390 15 C 1 dz2 Ryd( 3d) 0.00051 1.80776 16 H 2 S Val( 1S) 0.75363 -0.24105 17 H 2 S Ryd( 2S) 0.00013 0.30409 18 H 2 px Ryd( 2p) 0.00003 1.96932 19 H 2 py Ryd( 2p) 0.00058 2.69149 20 H 2 pz Ryd( 2p) 0.00000 1.85132 21 H 3 S Val( 1S) 0.75363 -0.24105 22 H 3 S Ryd( 2S) 0.00013 0.30409 23 H 3 px Ryd( 2p) 0.00044 2.51095 24 H 3 py Ryd( 2p) 0.00017 2.14986 25 H 3 pz Ryd( 2p) 0.00000 1.85132 26 H 4 S Val( 1S) 0.75363 -0.24105 27 H 4 S Ryd( 2S) 0.00013 0.30409 28 H 4 px Ryd( 2p) 0.00044 2.51095 29 H 4 py Ryd( 2p) 0.00017 2.14986 30 H 4 pz Ryd( 2p) 0.00000 1.85132 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 0.26310 1.99961 3.73506 0.00223 5.73690 H 2 0.24563 0.00000 0.75363 0.00073 0.75437 H 3 0.24563 0.00000 0.75363 0.00073 0.75437 H 4 0.24563 0.00000 0.75363 0.00073 0.75437 ======================================================================= * Total * 1.00000 1.99961 5.99595 0.00443 8.00000 Natural Population -------------------------------------------------------- Core 1.99961 ( 99.9807% of 2) Valence 5.99595 ( 99.9325% of 6) Natural Minimal Basis 7.99557 ( 99.9446% of 8) Natural Rydberg Basis 0.00443 ( 0.0554% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.32)2p( 2.42) H 2 1S( 0.75) H 3 1S( 0.75) H 4 1S( 0.75) 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 7.99507 0.00493 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99961 ( 99.981% of 2) Valence Lewis 5.99546 ( 99.924% of 6) ================== ============================ Total Lewis 7.99507 ( 99.938% of 8) ----------------------------------------------------- Valence non-Lewis 0.00443 ( 0.055% of 8) Rydberg non-Lewis 0.00050 ( 0.006% of 8) ================== ============================ Total non-Lewis 0.00493 ( 0.062% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99849) BD ( 1) C 1 - H 2 ( 62.31%) 0.7894* C 1 s( 33.32%)p 2.00( 66.62%)d 0.00( 0.06%) 0.0000 0.5772 0.0000 0.0000 0.0000 0.0000 0.8162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0218 -0.0113 ( 37.69%) 0.6139* H 2 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0001 0.0000 -0.0276 0.0000 2. (1.99849) BD ( 1) C 1 - H 3 ( 62.31%) 0.7894* C 1 s( 33.32%)p 2.00( 66.62%)d 0.00( 0.06%) 0.0000 0.5772 0.0000 0.0000 -0.7069 0.0000 -0.4081 0.0000 0.0000 0.0000 0.0189 0.0000 0.0000 0.0109 -0.0113 ( 37.69%) 0.6139* H 3 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0001 0.0239 0.0138 0.0000 3. (1.99849) BD ( 1) C 1 - H 4 ( 62.31%) 0.7894* C 1 s( 33.32%)p 2.00( 66.62%)d 0.00( 0.06%) 0.0000 0.5772 0.0000 0.0000 0.7069 0.0000 -0.4081 0.0000 0.0000 0.0000 -0.0189 0.0000 0.0000 0.0109 -0.0113 ( 37.69%) 0.6139* H 4 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0001 -0.0239 0.0138 0.0000 4. (1.99961) 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 5. (0.00000) LP*( 1) C 1 s(100.00%) 6. (0.00000) RY*( 1) C 1 s(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 1.00( 0.07%)d99.99( 99.93%) 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 1.00( 0.07%)d99.99( 99.93%) 15. (0.00000) RY*(10) C 1 s( 0.04%)p 0.00( 0.00%)d99.99( 99.96%) 16. (0.00013) RY*( 1) H 2 s( 97.62%)p 0.02( 2.38%) -0.0043 0.9880 0.0000 -0.1544 0.0000 17. (0.00003) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*( 3) H 2 s( 2.46%)p39.64( 97.54%) 19. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 20. (0.00013) RY*( 1) H 3 s( 97.62%)p 0.02( 2.38%) -0.0043 0.9880 0.1337 0.0772 0.0000 21. (0.00003) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*( 3) H 3 s( 2.46%)p39.64( 97.54%) 23. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 24. (0.00013) RY*( 1) H 4 s( 97.62%)p 0.02( 2.38%) -0.0043 0.9880 -0.1337 0.0772 0.0000 25. (0.00003) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*( 3) H 4 s( 2.46%)p39.64( 97.54%) 27. (0.00000) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 28. (0.00148) BD*( 1) C 1 - H 2 ( 37.69%) 0.6139* C 1 s( 33.32%)p 2.00( 66.62%)d 0.00( 0.06%) 0.0000 -0.5772 0.0000 0.0000 0.0000 0.0000 -0.8162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0218 0.0113 ( 62.31%) -0.7894* H 2 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0001 0.0000 0.0276 0.0000 29. (0.00148) BD*( 1) C 1 - H 3 ( 37.69%) 0.6139* C 1 s( 33.32%)p 2.00( 66.62%)d 0.00( 0.06%) 0.0000 -0.5772 0.0000 0.0000 0.7069 0.0000 0.4081 0.0000 0.0000 0.0000 -0.0189 0.0000 0.0000 -0.0109 0.0113 ( 62.31%) -0.7894* H 3 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0001 -0.0239 -0.0138 0.0000 30. (0.00148) BD*( 1) C 1 - H 4 ( 37.69%) 0.6139* C 1 s( 33.32%)p 2.00( 66.62%)d 0.00( 0.06%) 0.0000 -0.5772 0.0000 0.0000 -0.7069 0.0000 0.4081 0.0000 0.0000 0.0000 0.0189 0.0000 0.0000 -0.0109 0.0113 ( 62.31%) -0.7894* H 4 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0001 0.0239 -0.0138 0.0000 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 ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 / 29. BD*( 1) C 1 - H 3 0.58 1.09 0.023 1. BD ( 1) C 1 - H 2 / 30. BD*( 1) C 1 - H 4 0.58 1.09 0.023 2. BD ( 1) C 1 - H 3 / 28. BD*( 1) C 1 - H 2 0.58 1.09 0.023 2. BD ( 1) C 1 - H 3 / 30. BD*( 1) C 1 - H 4 0.58 1.09 0.023 3. BD ( 1) C 1 - H 4 / 28. BD*( 1) C 1 - H 2 0.58 1.09 0.023 3. BD ( 1) C 1 - H 4 / 29. BD*( 1) C 1 - H 3 0.58 1.09 0.023 4. CR ( 1) C 1 / 16. RY*( 1) H 2 0.85 10.92 0.086 4. CR ( 1) C 1 / 20. RY*( 1) H 3 0.85 10.92 0.086 4. CR ( 1) C 1 / 24. RY*( 1) H 4 0.85 10.92 0.086 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH3) 1. BD ( 1) C 1 - H 2 1.99849 -0.91779 29(g),30(g) 2. BD ( 1) C 1 - H 3 1.99849 -0.91779 28(g),30(g) 3. BD ( 1) C 1 - H 4 1.99849 -0.91779 28(g),29(g) 4. CR ( 1) C 1 1.99961 -10.54216 16(v),20(v),24(v) 5. LP*( 1) C 1 0.00000 0.50884 6. RY*( 1) C 1 0.00000 3.76059 7. RY*( 2) C 1 0.00000 0.23673 8. RY*( 3) C 1 0.00000 0.23673 9. RY*( 4) C 1 0.00000 -0.47565 10. RY*( 5) C 1 0.00000 0.20898 11. RY*( 6) C 1 0.00000 2.16629 12. RY*( 7) C 1 0.00000 1.45587 13. RY*( 8) C 1 0.00000 1.45587 14. RY*( 9) C 1 0.00000 2.16629 15. RY*( 10) C 1 0.00000 1.80423 16. RY*( 1) H 2 0.00013 0.38189 17. RY*( 2) H 2 0.00003 1.96932 18. RY*( 3) H 2 0.00000 2.60801 19. RY*( 4) H 2 0.00000 1.85132 20. RY*( 1) H 3 0.00013 0.38189 21. RY*( 2) H 3 0.00003 1.96932 22. RY*( 3) H 3 0.00000 2.60801 23. RY*( 4) H 3 0.00000 1.85132 24. RY*( 1) H 4 0.00013 0.38189 25. RY*( 2) H 4 0.00003 1.96932 26. RY*( 3) H 4 0.00000 2.60801 27. RY*( 4) H 4 0.00000 1.85132 28. BD*( 1) C 1 - H 2 0.00148 0.17257 29. BD*( 1) C 1 - H 3 0.00148 0.17257 30. BD*( 1) C 1 - H 4 0.00148 0.17257 ------------------------------- Total Lewis 7.99507 ( 99.9384%) Valence non-Lewis 0.00443 ( 0.0554%) Rydberg non-Lewis 0.00050 ( 0.0062%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000000000 2 1 0.000000000 0.017632421 0.000000000 3 1 0.015270125 -0.008816211 0.000000000 4 1 -0.015270125 -0.008816211 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.017632421 RMS 0.008816211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017632421 RMS 0.011543129 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.37204 R2 0.00000 0.37204 R3 0.00000 0.00000 0.37204 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00497 ITU= 0 Eigenvalues --- 0.00497 0.16000 0.16000 0.37204 0.37204 Eigenvalues --- 0.37204 RFO step: Lambda=-2.49031086D-03 EMin= 4.96701273D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03081994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.21D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02239 0.01763 0.00000 0.04708 0.04708 2.06947 R2 2.02239 0.01763 0.00000 0.04708 0.04708 2.06947 R3 2.02239 0.01763 0.00000 0.04708 0.04708 2.06947 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.017632 0.000450 NO RMS Force 0.011543 0.000300 NO Maximum Displacement 0.047078 0.001800 NO RMS Displacement 0.030820 0.001200 NO Predicted change in Energy=-1.253434D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.095116 0.000000 3 1 0 0.948398 -0.547558 0.000000 4 1 0 -0.948398 -0.547558 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.095116 0.000000 3 H 1.095116 1.896797 0.000000 4 H 1.095116 1.896797 1.896797 0.000000 Stoichiometry CH3(1+) Framework group D3H[O(C),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.095116 0.000000 3 1 0 -0.948398 -0.547558 0.000000 4 1 0 0.948398 -0.547558 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 278.7535774 278.7535774 139.3767887 Standard basis: 6-31G(d,p) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 15 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 9.5348350439 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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= 4.90D-02 NBF= 15 2 8 5 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 15 2 8 5 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\1styearlab\CH3 carbocation\clara_ch3carbocation_optf_pop2.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 (?A) (?A) (?A) (?A) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=994431. 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) = -39.4846801243 A.U. after 8 cycles NFock= 8 Conv=0.27D-09 -V/T= 2.0107 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 2 1 0.000000000 -0.000200719 0.000000000 3 1 -0.000173828 0.000100360 0.000000000 4 1 0.000173828 0.000100360 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200719 RMS 0.000100360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200719 RMS 0.000131402 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.20D-03 DEPred=-1.25D-03 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 8.15D-02 DXNew= 5.0454D-01 2.4463D-01 Trust test= 9.58D-01 RLast= 8.15D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.37430 R2 0.00225 0.37430 R3 0.00225 0.00225 0.37430 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00497 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00497 0.16000 0.16000 0.37204 0.37204 Eigenvalues --- 0.37880 RFO step: Lambda= 0.00000000D+00 EMin= 4.96701273D-03 Quartic linear search produced a step of -0.01209. Iteration 1 RMS(Cart)= 0.00037264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.14D-14 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06947 -0.00020 -0.00057 0.00000 -0.00057 2.06890 R2 2.06947 -0.00020 -0.00057 0.00000 -0.00057 2.06890 R3 2.06947 -0.00020 -0.00057 0.00000 -0.00057 2.06890 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000131 0.000300 YES Maximum Displacement 0.000569 0.001800 YES RMS Displacement 0.000373 0.001200 YES Predicted change in Energy=-1.586585D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0951 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.0951 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.0951 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.095116 0.000000 3 1 0 0.948398 -0.547558 0.000000 4 1 0 -0.948398 -0.547558 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.095116 0.000000 3 H 1.095116 1.896797 0.000000 4 H 1.095116 1.896797 1.896797 0.000000 Stoichiometry CH3(1+) Framework group D3H[O(C),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.095116 0.000000 3 1 0 -0.948398 -0.547558 0.000000 4 1 0 0.948398 -0.547558 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 278.7535774 278.7535774 139.3767887 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (?A) (?A) (?B) (?B) Virtual (A2") (?A) (?B) (?B) (?B) (?B) (A2") (?A) (?B) (?B) (?A) (?C) (?C) (?B) (?B) (?A) (?A) (A2") (?C) (?C) (?B) (?B) (?A) (?B) (?B) (?A) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -10.65397 -1.04816 -0.78635 -0.78635 Alpha virt. eigenvalues -- -0.48582 -0.17507 -0.12204 -0.12204 0.21347 Alpha virt. eigenvalues -- 0.21347 0.22057 0.35373 0.54764 0.54764 Alpha virt. eigenvalues -- 0.61734 1.06143 1.06143 1.53535 1.53535 Alpha virt. eigenvalues -- 1.58952 1.65522 1.92152 2.18328 2.18328 Alpha virt. eigenvalues -- 2.33511 2.33511 2.85004 3.05295 3.05295 Alpha virt. eigenvalues -- 3.87634 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O (A2")--V Eigenvalues -- -10.65397 -1.04816 -0.78635 -0.78635 -0.48582 1 1 C 1S 0.99289 -0.20977 0.00000 0.00000 0.00000 2 2S 0.04769 0.45735 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.51682 0.00000 4 2PY 0.00000 0.00000 0.51682 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63045 6 3S -0.01029 0.39276 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.19720 0.00000 8 3PY 0.00000 0.00000 0.19720 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.48427 10 4XX -0.00892 -0.00433 -0.01953 0.00000 0.00000 11 4YY -0.00892 -0.00433 0.01953 0.00000 0.00000 12 4ZZ -0.00964 -0.02069 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 -0.02255 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00046 0.15018 0.28346 0.00000 0.00000 17 2S 0.00201 0.02287 0.14421 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00761 0.00000 19 3PY 0.00021 -0.01456 -0.01150 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01667 21 3 H 1S -0.00046 0.15018 -0.14173 -0.24548 0.00000 22 2S 0.00201 0.02287 -0.07210 -0.12489 0.00000 23 3PX -0.00018 0.01261 -0.00827 -0.00672 0.00000 24 3PY -0.00010 0.00728 0.00283 -0.00827 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.01667 26 4 H 1S -0.00046 0.15018 -0.14173 0.24548 0.00000 27 2S 0.00201 0.02287 -0.07210 0.12489 0.00000 28 3PX 0.00018 -0.01261 0.00827 -0.00672 0.00000 29 3PY -0.00010 0.00728 0.00283 0.00827 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.01667 6 7 8 9 10 V V V V V Eigenvalues -- -0.17507 -0.12204 -0.12204 0.21347 0.21347 1 1 C 1S -0.14869 0.00000 0.00000 0.00000 0.00000 2 2S 0.34014 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.46151 0.00000 -0.73755 0.00000 4 2PY 0.00000 0.00000 -0.46151 0.00000 -0.73755 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 1.88837 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.21464 0.00000 1.75313 0.00000 8 3PY 0.00000 0.00000 -1.21464 0.00000 1.75313 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.02546 0.00000 -0.03747 0.00000 0.08192 11 4YY -0.02546 0.00000 0.03747 0.00000 -0.08192 12 4ZZ 0.00902 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.04326 0.00000 0.09460 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.12141 0.00000 0.17789 0.00000 -0.40359 17 2S -0.97931 0.00000 1.65640 0.00000 -0.57321 18 3PX 0.00000 0.02270 0.00000 0.04522 0.00000 19 3PY -0.01140 0.00000 0.01254 0.00000 0.04538 20 3PZ 0.00000 0.00000 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0.00442 -0.00072 0.00000 0.00000 0.00000 17 2S 0.00232 -0.00034 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 -0.00010 0.00000 0.00000 19 3PY 0.00015 -0.00007 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00137 -0.00072 0.00279 0.00000 0.00000 22 2S -0.00113 -0.00034 0.00034 0.00000 0.00000 23 3PX -0.00011 -0.00005 0.00009 0.00000 0.00000 24 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00137 -0.00072 0.00279 0.00000 0.00000 27 2S -0.00113 -0.00034 0.00034 0.00000 0.00000 28 3PX -0.00011 -0.00005 0.00009 0.00000 0.00000 29 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.20580 17 2S 0.05834 0.04265 18 3PX 0.00000 0.00000 0.00012 19 3PY 0.00000 0.00000 0.00000 0.00069 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00039 -0.00415 0.00002 0.00001 0.00000 22 2S -0.00415 -0.00701 0.00008 -0.00007 0.00000 23 3PX -0.00001 -0.00008 0.00000 0.00000 0.00000 24 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00039 -0.00415 0.00002 0.00001 0.00000 27 2S -0.00415 -0.00701 0.00008 -0.00007 0.00000 28 3PX -0.00001 -0.00008 0.00000 0.00000 0.00000 29 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.20580 22 2S 0.05834 0.04265 23 3PX 0.00000 0.00000 0.00055 24 3PY 0.00000 0.00000 0.00000 0.00026 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00039 -0.00415 0.00003 0.00000 0.00000 27 2S -0.00415 -0.00701 0.00001 0.00000 0.00000 28 3PX 0.00003 0.00001 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.20580 27 2S 0.05834 0.04265 28 3PX 0.00000 0.00000 0.00055 29 3PY 0.00000 0.00000 0.00000 0.00026 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 C 1S 1.99235 2 2S 0.82469 3 2PX 0.87884 4 2PY 0.87884 5 2PZ 0.00000 6 3S 0.72786 7 3PX 0.33125 8 3PY 0.33125 9 3PZ 0.00000 10 4XX -0.00412 11 4YY -0.00412 12 4ZZ -0.02717 13 4XY 0.00735 14 4XZ 0.00000 15 4YZ 0.00000 16 2 H 1S 0.50152 17 2S 0.17348 18 3PX 0.00201 19 3PY 0.01064 20 3PZ 0.00000 21 3 H 1S 0.50152 22 2S 0.17348 23 3PX 0.00849 24 3PY 0.00417 25 3PZ 0.00000 26 4 H 1S 0.50152 27 2S 0.17348 28 3PX 0.00849 29 3PY 0.00417 30 3PZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.878176 0.352952 0.352952 0.352952 2 H 0.352952 0.365930 -0.015613 -0.015613 3 H 0.352952 -0.015613 0.365930 -0.015613 4 H 0.352952 -0.015613 -0.015613 0.365930 Mulliken charges: 1 1 C 0.062967 2 H 0.312344 3 H 0.312344 4 H 0.312344 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.000000 Electronic spatial extent (au): = 22.6441 Charge= 1.0000 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= -4.0414 YY= -4.0414 ZZ= -5.0932 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3506 YY= 0.3506 ZZ= -0.7012 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.7517 ZZZ= 0.0000 XYY= 0.0000 XXY= -1.7517 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.1106 YYYY= -8.1106 ZZZZ= -3.6483 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.7035 XXZZ= -2.5549 YYZZ= -2.5549 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.534835043933D+00 E-N=-1.069648780904D+02 KE= 3.906558380873D+01 Symmetry A1 KE= 3.686077241603D+01 Symmetry A2 KE= 7.853670538044D-34 Symmetry B1 KE= 2.204811392700D+00 Symmetry B2 KE= 7.440877958613D-33 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.653973 15.887978 2 O -1.048156 1.440002 3 O -0.786349 1.102406 4 O -0.786349 1.102406 5 (A2")--V -0.485820 1.207530 6 V -0.175075 1.096383 7 V -0.122039 0.969954 8 V -0.122039 0.969954 9 V 0.213471 1.489065 10 V 0.213471 1.489065 11 (A2")--V 0.220571 1.996766 12 V 0.353733 1.627805 13 V 0.547635 2.326547 14 V 0.547635 2.326547 15 V 0.617344 2.230660 16 V 1.061429 2.458966 17 V 1.061429 2.458966 18 V 1.535353 2.967591 19 V 1.535353 2.967591 20 V 1.589520 3.114862 21 V 1.655220 2.797192 22 (A2")--V 1.921520 3.075156 23 V 2.183278 3.481347 24 V 2.183278 3.481347 25 V 2.335114 3.654332 26 V 2.335114 3.654332 27 V 2.850041 4.993475 28 V 3.052953 5.047148 29 V 3.052953 5.047148 30 V 3.876343 9.438083 Total kinetic energy from orbitals= 3.906558380873D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 2904 in NPA, 3721 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99962 -10.55042 2 C 1 S Val( 2S) 1.33968 -0.75036 3 C 1 S Ryd( 3S) 0.00000 0.51633 4 C 1 S Ryd( 4S) 0.00000 3.75293 5 C 1 px Val( 2p) 1.21453 -0.41730 6 C 1 px Ryd( 3p) 0.00000 0.24322 7 C 1 py Val( 2p) 1.21453 -0.41730 8 C 1 py Ryd( 3p) 0.00000 0.24322 9 C 1 pz Ryd( 2p) 0.00000 -0.47449 10 C 1 pz Val( 3p) 0.00000 0.21128 11 C 1 dxy Ryd( 3d) 0.00089 2.12445 12 C 1 dxz Ryd( 3d) 0.00000 1.44409 13 C 1 dyz Ryd( 3d) 0.00000 1.44409 14 C 1 dx2y2 Ryd( 3d) 0.00089 2.12445 15 C 1 dz2 Ryd( 3d) 0.00051 1.78429 16 H 2 S Val( 1S) 0.74237 -0.25241 17 H 2 S Ryd( 2S) 0.00012 0.31471 18 H 2 px Ryd( 2p) 0.00003 1.95165 19 H 2 py Ryd( 2p) 0.00059 2.64064 20 H 2 pz Ryd( 2p) 0.00000 1.84024 21 H 3 S Val( 1S) 0.74237 -0.25241 22 H 3 S Ryd( 2S) 0.00012 0.31471 23 H 3 px Ryd( 2p) 0.00045 2.46839 24 H 3 py Ryd( 2p) 0.00017 2.12390 25 H 3 pz Ryd( 2p) 0.00000 1.84024 26 H 4 S Val( 1S) 0.74237 -0.25241 27 H 4 S Ryd( 2S) 0.00012 0.31471 28 H 4 px Ryd( 2p) 0.00045 2.46839 29 H 4 py Ryd( 2p) 0.00017 2.12390 30 H 4 pz Ryd( 2p) 0.00000 1.84024 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 0.22936 1.99962 3.76873 0.00229 5.77064 H 2 0.25688 0.00000 0.74237 0.00075 0.74312 H 3 0.25688 0.00000 0.74237 0.00075 0.74312 H 4 0.25688 0.00000 0.74237 0.00075 0.74312 ======================================================================= * Total * 1.00000 1.99962 5.99585 0.00453 8.00000 Natural Population -------------------------------------------------------- Core 1.99962 ( 99.9810% of 2) Valence 5.99585 ( 99.9308% of 6) Natural Minimal Basis 7.99547 ( 99.9433% of 8) Natural Rydberg Basis 0.00453 ( 0.0567% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.34)2p( 2.43) H 2 1S( 0.74) H 3 1S( 0.74) H 4 1S( 0.74) 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 7.99388 0.00612 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99962 ( 99.981% of 2) Valence Lewis 5.99426 ( 99.904% of 6) ================== ============================ Total Lewis 7.99388 ( 99.924% of 8) ----------------------------------------------------- Valence non-Lewis 0.00563 ( 0.070% of 8) Rydberg non-Lewis 0.00049 ( 0.006% of 8) ================== ============================ Total non-Lewis 0.00612 ( 0.076% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99809) BD ( 1) C 1 - H 2 ( 62.88%) 0.7929* C 1 s( 33.32%)p 2.00( 66.62%)d 0.00( 0.06%) 0.0000 0.5772 0.0000 0.0000 0.0000 0.0000 0.8162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0221 -0.0113 ( 37.12%) 0.6093* H 2 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0001 0.0000 -0.0283 0.0000 2. (1.99809) BD ( 1) C 1 - H 3 ( 62.88%) 0.7929* C 1 s( 33.32%)p 2.00( 66.62%)d 0.00( 0.06%) 0.0000 0.5772 0.0000 0.0000 -0.7068 0.0000 -0.4081 0.0000 0.0000 0.0000 0.0191 0.0000 0.0000 0.0110 -0.0113 ( 37.12%) 0.6093* H 3 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0001 0.0245 0.0141 0.0000 3. (1.99809) BD ( 1) C 1 - H 4 ( 62.88%) 0.7929* C 1 s( 33.32%)p 2.00( 66.62%)d 0.00( 0.06%) 0.0000 0.5772 0.0000 0.0000 0.7068 0.0000 -0.4081 0.0000 0.0000 0.0000 -0.0191 0.0000 0.0000 0.0110 -0.0113 ( 37.12%) 0.6093* H 4 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0001 -0.0245 0.0141 0.0000 4. (1.99962) 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 5. (0.00000) LP*( 1) C 1 s(100.00%) 6. (0.00000) RY*( 1) C 1 s(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 1.00( 0.07%)d99.99( 99.93%) 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 1.00( 0.07%)d99.99( 99.93%) 15. (0.00000) RY*(10) C 1 s( 0.04%)p 0.00( 0.00%)d99.99( 99.96%) 16. (0.00013) RY*( 1) H 2 s( 97.47%)p 0.03( 2.53%) -0.0046 0.9873 0.0000 -0.1590 0.0000 17. (0.00003) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*( 3) H 2 s( 2.61%)p37.36( 97.39%) 19. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 20. (0.00013) RY*( 1) H 3 s( 97.47%)p 0.03( 2.53%) -0.0046 0.9873 0.1377 0.0795 0.0000 21. (0.00003) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*( 3) H 3 s( 2.61%)p37.36( 97.39%) 23. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 24. (0.00013) RY*( 1) H 4 s( 97.47%)p 0.03( 2.53%) -0.0046 0.9873 -0.1377 0.0795 0.0000 25. (0.00003) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*( 3) H 4 s( 2.61%)p37.36( 97.39%) 27. (0.00000) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 28. (0.00188) BD*( 1) C 1 - H 2 ( 37.12%) 0.6093* C 1 s( 33.32%)p 2.00( 66.62%)d 0.00( 0.06%) 0.0000 -0.5772 0.0000 0.0000 0.0000 0.0000 -0.8162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0221 0.0113 ( 62.88%) -0.7929* H 2 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0001 0.0000 0.0283 0.0000 29. (0.00188) BD*( 1) C 1 - H 3 ( 37.12%) 0.6093* C 1 s( 33.32%)p 2.00( 66.62%)d 0.00( 0.06%) 0.0000 -0.5772 0.0000 0.0000 0.7068 0.0000 0.4081 0.0000 0.0000 0.0000 -0.0191 0.0000 0.0000 -0.0110 0.0113 ( 62.88%) -0.7929* H 3 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0001 -0.0245 -0.0141 0.0000 30. (0.00188) BD*( 1) C 1 - H 4 ( 37.12%) 0.6093* C 1 s( 33.32%)p 2.00( 66.62%)d 0.00( 0.06%) 0.0000 -0.5772 0.0000 0.0000 -0.7068 0.0000 0.4081 0.0000 0.0000 0.0000 0.0191 0.0000 0.0000 -0.0110 0.0113 ( 62.88%) -0.7929* H 4 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0001 0.0245 -0.0141 0.0000 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 ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 / 29. BD*( 1) C 1 - H 3 0.71 1.04 0.024 1. BD ( 1) C 1 - H 2 / 30. BD*( 1) C 1 - H 4 0.71 1.04 0.024 2. BD ( 1) C 1 - H 3 / 28. BD*( 1) C 1 - H 2 0.71 1.04 0.024 2. BD ( 1) C 1 - H 3 / 30. BD*( 1) C 1 - H 4 0.71 1.04 0.024 3. BD ( 1) C 1 - H 4 / 28. BD*( 1) C 1 - H 2 0.71 1.04 0.024 3. BD ( 1) C 1 - H 4 / 29. BD*( 1) C 1 - H 3 0.71 1.04 0.024 4. CR ( 1) C 1 / 16. RY*( 1) H 2 0.84 10.94 0.086 4. CR ( 1) C 1 / 20. RY*( 1) H 3 0.84 10.94 0.086 4. CR ( 1) C 1 / 24. RY*( 1) H 4 0.84 10.94 0.086 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH3) 1. BD ( 1) C 1 - H 2 1.99809 -0.90636 29(g),30(g) 2. BD ( 1) C 1 - H 3 1.99809 -0.90636 28(g),30(g) 3. BD ( 1) C 1 - H 4 1.99809 -0.90636 28(g),29(g) 4. CR ( 1) C 1 1.99962 -10.55041 16(v),20(v),24(v) 5. LP*( 1) C 1 0.00000 0.51633 6. RY*( 1) C 1 0.00000 3.75293 7. RY*( 2) C 1 0.00000 0.24322 8. RY*( 3) C 1 0.00000 0.24322 9. RY*( 4) C 1 0.00000 -0.47449 10. RY*( 5) C 1 0.00000 0.21128 11. RY*( 6) C 1 0.00000 2.11730 12. RY*( 7) C 1 0.00000 1.44409 13. RY*( 8) C 1 0.00000 1.44409 14. RY*( 9) C 1 0.00000 2.11730 15. RY*( 10) C 1 0.00000 1.78108 16. RY*( 1) H 2 0.00013 0.39108 17. RY*( 2) H 2 0.00003 1.95165 18. RY*( 3) H 2 0.00000 2.55896 19. RY*( 4) H 2 0.00000 1.84024 20. RY*( 1) H 3 0.00013 0.39108 21. RY*( 2) H 3 0.00003 1.95165 22. RY*( 3) H 3 0.00000 2.55896 23. RY*( 4) H 3 0.00000 1.84024 24. RY*( 1) H 4 0.00013 0.39108 25. RY*( 2) H 4 0.00003 1.95165 26. RY*( 3) H 4 0.00000 2.55896 27. RY*( 4) H 4 0.00000 1.84024 28. BD*( 1) C 1 - H 2 0.00188 0.13677 29. BD*( 1) C 1 - H 3 0.00188 0.13677 30. BD*( 1) C 1 - H 4 0.00188 0.13677 ------------------------------- Total Lewis 7.99388 ( 99.9235%) Valence non-Lewis 0.00563 ( 0.0704%) Rydberg non-Lewis 0.00049 ( 0.0061%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-114|FOpt|RB3LYP|6-31G(d,p)|C1H3(1+)|CJC415| 04-Mar-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral= grid=ultrafine pop=(full,nbo)||Title Card Required||1,1|C,0.,0.0000000 011,0.|H,-0.000000004,1.0951161219,0.|H,0.9483983827,-0.5475580559,0.| H,-0.9483983787,-0.5475580627,0.||Version=EM64W-G09RevD.01|HF=-39.4846 801|RMSD=2.739e-010|RMSF=1.004e-004|Dipole=0.,0.,0.|Quadrupole=0.26065 98,0.2606598,-0.5213196,0.,0.,0.|PG=D03H [O(C1),3C2(H1)]||@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 04 17:12:46 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\1styearlab\CH3 carbocation\clara_ch3carbocation_optf_pop2.chk" ------------------- Title Card Required ------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.0000000011,0. H,0,-0.000000004,1.0951161219,0. H,0,0.9483983827,-0.5475580559,0. H,0,-0.9483983787,-0.5475580627,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0951 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0951 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0951 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.095116 0.000000 3 1 0 0.948398 -0.547558 0.000000 4 1 0 -0.948398 -0.547558 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.095116 0.000000 3 H 1.095116 1.896797 0.000000 4 H 1.095116 1.896797 1.896797 0.000000 Stoichiometry CH3(1+) Framework group D3H[O(C),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.095116 0.000000 3 1 0 -0.948398 -0.547558 0.000000 4 1 0 0.948398 -0.547558 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 278.7535774 278.7535774 139.3767887 Standard basis: 6-31G(d,p) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 15 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 9.5348350439 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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= 4.90D-02 NBF= 15 2 8 5 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 15 2 8 5 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\1styearlab\CH3 carbocation\clara_ch3carbocation_optf_pop2.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 (?A) (?A) (?B) (?B) Virtual (A2") (?A) (?B) (?B) (?B) (?B) (A2") (?A) (?B) (?B) (?A) (?C) (?C) (?B) (?B) (?A) (?A) (A2") (?C) (?C) (?B) (?B) (?A) (?B) (?B) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=994431. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -39.4846801243 A.U. after 1 cycles NFock= 1 Conv=0.38D-18 -V/T= 2.0107 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 4 NBE= 4 NFC= 0 NFV= 0 NROrb= 30 NOA= 4 NOB= 4 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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=1111 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=971163. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.16D-15 1.11D-08 XBig12= 3.96D+00 1.44D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.16D-15 1.11D-08 XBig12= 3.21D-02 9.41D-02. 9 vectors produced by pass 2 Test12= 1.16D-15 1.11D-08 XBig12= 1.66D-04 5.59D-03. 9 vectors produced by pass 3 Test12= 1.16D-15 1.11D-08 XBig12= 2.48D-07 1.87D-04. 6 vectors produced by pass 4 Test12= 1.16D-15 1.11D-08 XBig12= 1.21D-10 4.41D-06. 3 vectors produced by pass 5 Test12= 1.16D-15 1.11D-08 XBig12= 2.80D-14 6.18D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 45 with 9 vectors. Isotropic polarizability for W= 0.000000 7.87 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 (?A) (?A) (?B) (?B) Virtual (A2") (?A) (?B) (?B) (?B) (?B) (A2") (?A) (?B) (?B) (?A) (?C) (?C) (?B) (?B) (?A) (?A) (A2") (?C) (?C) (?B) (?B) (?A) (?B) (?B) (?A) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -10.65397 -1.04816 -0.78635 -0.78635 Alpha virt. eigenvalues -- -0.48582 -0.17507 -0.12204 -0.12204 0.21347 Alpha virt. eigenvalues -- 0.21347 0.22057 0.35373 0.54764 0.54764 Alpha virt. eigenvalues -- 0.61734 1.06143 1.06143 1.53535 1.53535 Alpha virt. eigenvalues -- 1.58952 1.65522 1.92152 2.18328 2.18328 Alpha virt. eigenvalues -- 2.33511 2.33511 2.85004 3.05295 3.05295 Alpha virt. eigenvalues -- 3.87634 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O (A2")--V Eigenvalues -- -10.65397 -1.04816 -0.78635 -0.78635 -0.48582 1 1 C 1S 0.99289 -0.20977 0.00000 0.00000 0.00000 2 2S 0.04769 0.45735 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.51682 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.51682 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63045 6 3S -0.01029 0.39276 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.19720 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.19720 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.48427 10 4XX -0.00892 -0.00433 0.00000 -0.01953 0.00000 11 4YY -0.00892 -0.00433 0.00000 0.01953 0.00000 12 4ZZ -0.00964 -0.02069 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.02255 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00046 0.15018 0.00000 0.28346 0.00000 17 2S 0.00201 0.02287 0.00000 0.14421 0.00000 18 3PX 0.00000 0.00000 0.00761 0.00000 0.00000 19 3PY 0.00021 -0.01456 0.00000 -0.01150 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01667 21 3 H 1S -0.00046 0.15018 -0.24548 -0.14173 0.00000 22 2S 0.00201 0.02287 -0.12489 -0.07210 0.00000 23 3PX -0.00018 0.01261 -0.00672 -0.00827 0.00000 24 3PY -0.00010 0.00728 -0.00827 0.00283 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.01667 26 4 H 1S -0.00046 0.15018 0.24548 -0.14173 0.00000 27 2S 0.00201 0.02287 0.12489 -0.07210 0.00000 28 3PX 0.00018 -0.01261 -0.00672 0.00827 0.00000 29 3PY -0.00010 0.00728 0.00827 0.00283 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.01667 6 7 8 9 10 V V V V V Eigenvalues -- -0.17507 -0.12204 -0.12204 0.21347 0.21347 1 1 C 1S -0.14869 0.00000 0.00000 0.00000 0.00000 2 2S 0.34014 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.46151 0.00000 -0.73755 0.00000 4 2PY 0.00000 0.00000 -0.46151 0.00000 -0.73755 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 1.88837 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.21464 0.00000 1.75313 0.00000 8 3PY 0.00000 0.00000 -1.21464 0.00000 1.75313 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.02546 0.00000 -0.03747 0.00000 0.08192 11 4YY -0.02546 0.00000 0.03747 0.00000 -0.08192 12 4ZZ 0.00902 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.04326 0.00000 0.09460 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.12141 0.00000 0.17789 0.00000 -0.40359 17 2S -0.97931 0.00000 1.65640 0.00000 -0.57321 18 3PX 0.00000 0.02270 0.00000 0.04522 0.00000 19 3PY -0.01140 0.00000 0.01254 0.00000 0.04538 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.12141 0.15406 -0.08895 0.34952 0.20179 22 2S -0.97931 1.43449 -0.82820 0.49641 0.28660 23 3PX 0.00987 -0.00373 0.01526 0.04534 0.00007 24 3PY 0.00570 -0.01526 -0.01389 0.00007 0.04526 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.12141 -0.15406 -0.08895 -0.34952 0.20179 27 2S -0.97931 -1.43449 -0.82820 -0.49641 0.28660 28 3PX -0.00987 -0.00373 -0.01526 0.04534 -0.00007 29 3PY 0.00570 0.01526 -0.01389 -0.00007 0.04526 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (A2")--V V V V V Eigenvalues -- 0.22057 0.35373 0.54764 0.54764 0.61734 1 1 C 1S 0.00000 -0.07283 0.00000 0.00000 0.01014 2 2S 0.00000 -0.67858 0.00000 0.00000 -1.79001 3 2PX 0.00000 0.00000 -0.71121 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.71121 0.00000 5 2PZ -1.03756 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 1.51978 0.00000 0.00000 3.93519 7 3PX 0.00000 0.00000 1.37537 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -1.37537 0.00000 9 3PZ 1.11670 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.18160 0.00000 0.21987 -0.00243 11 4YY 0.00000 -0.18160 0.00000 -0.21987 -0.00243 12 4ZZ 0.00000 0.12318 0.00000 0.00000 -0.11049 13 4XY 0.00000 0.00000 -0.25389 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.58793 0.00000 -0.81969 0.33669 17 2S 0.00000 0.05736 0.00000 1.82041 -1.26492 18 3PX 0.00000 0.00000 -0.05475 0.00000 0.00000 19 3PY 0.00000 -0.02417 0.00000 -0.08102 0.06069 20 3PZ -0.00807 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 -0.58793 -0.70987 0.40984 0.33669 22 2S 0.00000 0.05736 1.57652 -0.91021 -1.26492 23 3PX 0.00000 0.02093 0.04707 -0.05879 -0.05256 24 3PY 0.00000 0.01209 0.05879 0.02081 -0.03035 25 3PZ -0.00807 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 -0.58793 0.70987 0.40984 0.33669 27 2S 0.00000 0.05736 -1.57652 -0.91021 -1.26492 28 3PX 0.00000 -0.02093 0.04707 0.05879 0.05256 29 3PY 0.00000 0.01209 -0.05879 0.02081 -0.03035 30 3PZ -0.00807 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 1.06143 1.06143 1.53535 1.53535 1.58952 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.04642 2 2S 0.00000 0.00000 0.00000 0.00000 0.27363 3 2PX 0.00000 0.00000 0.00000 -0.07211 0.00000 4 2PY 0.00000 0.00000 -0.07211 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 -0.84118 7 3PX 0.00000 0.00000 0.00000 0.78722 0.00000 8 3PY 0.00000 0.00000 0.78722 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.57605 0.00000 -0.37248 11 4YY 0.00000 0.00000 0.57605 0.00000 -0.37248 12 4ZZ 0.00000 0.00000 0.00000 0.00000 1.02988 13 4XY 0.00000 0.00000 0.00000 -0.66516 0.00000 14 4XZ 0.00000 0.74389 0.00000 0.00000 0.00000 15 4YZ 0.74389 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 -0.61227 0.00000 0.33676 17 2S 0.00000 0.00000 -0.12773 0.00000 0.05284 18 3PX 0.00000 0.00000 0.00000 -0.40345 0.00000 19 3PY 0.00000 0.00000 -0.22814 0.00000 0.15727 20 3PZ 0.37317 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.30613 0.53024 0.33676 22 2S 0.00000 0.00000 0.06387 0.11062 0.05284 23 3PX 0.00000 0.00000 0.07591 -0.27197 -0.13620 24 3PY 0.00000 0.00000 -0.35963 0.07591 -0.07863 25 3PZ -0.18658 -0.32317 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 0.00000 0.30613 -0.53024 0.33676 27 2S 0.00000 0.00000 0.06387 -0.11062 0.05284 28 3PX 0.00000 0.00000 -0.07591 -0.27197 0.13620 29 3PY 0.00000 0.00000 -0.35963 -0.07591 -0.07863 30 3PZ -0.18658 0.32317 0.00000 0.00000 0.00000 21 22 23 24 25 V (A2")--V V V V Eigenvalues -- 1.65522 1.92152 2.18328 2.18328 2.33511 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.31532 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.12381 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.64052 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.32212 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.40075 14 4XZ 0.00000 0.00000 0.00000 0.76570 0.00000 15 4YZ 0.00000 0.00000 -0.76570 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PX 0.57935 0.00000 0.00000 0.00000 0.78066 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.61771 0.78814 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.02428 22 2S 0.00000 0.00000 0.00000 0.00000 -0.55832 23 3PX -0.28967 0.00000 0.00000 0.00000 -0.13098 24 3PY 0.50173 0.00000 0.00000 0.00000 -0.52633 25 3PZ 0.00000 0.61771 -0.39407 0.68255 0.00000 26 4 H 1S 0.00000 0.00000 0.00000 0.00000 -0.02428 27 2S 0.00000 0.00000 0.00000 0.00000 0.55832 28 3PX -0.28967 0.00000 0.00000 0.00000 -0.13098 29 3PY -0.50173 0.00000 0.00000 0.00000 0.52633 30 3PZ 0.00000 0.61771 -0.39407 -0.68255 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 2.33511 2.85004 3.05295 3.05295 3.87634 1 1 C 1S 0.00000 -0.16656 0.00000 0.00000 -0.44007 2 2S 0.00000 1.01260 0.00000 0.00000 2.91023 3 2PX 0.00000 0.00000 0.00000 -0.88814 0.00000 4 2PY -0.31532 0.00000 0.88814 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 1.35587 0.00000 0.00000 1.35183 7 3PX 0.00000 0.00000 0.00000 -0.40062 0.00000 8 3PY -0.64052 0.00000 0.40062 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.34706 0.14278 -1.02365 0.00000 -2.14565 11 4YY 0.34706 0.14278 1.02365 0.00000 -2.14565 12 4ZZ 0.00000 -0.95201 0.00000 0.00000 -1.58216 13 4XY 0.00000 0.00000 0.00000 1.18200 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.02803 -0.34760 -0.72286 0.00000 0.35813 17 2S 0.64469 -0.44373 -0.40812 0.00000 -0.26658 18 3PX 0.00000 0.00000 0.00000 -0.28852 0.00000 19 3PY -0.43486 0.75297 1.08317 0.00000 -0.39274 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.01402 -0.34760 0.36143 -0.62602 0.35813 22 2S -0.32234 -0.44373 0.20406 -0.35344 -0.26658 23 3PX -0.52633 -0.65209 0.34409 -0.88451 0.34012 24 3PY 0.47678 -0.37649 0.48719 -0.34409 0.19637 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.01402 -0.34760 0.36143 0.62602 0.35813 27 2S -0.32234 -0.44373 0.20406 0.35344 -0.26658 28 3PX 0.52633 0.65209 -0.34409 -0.88451 -0.34012 29 3PY 0.47678 -0.37649 0.48719 0.34409 0.19637 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05966 2 2S -0.09718 0.42288 3 2PX 0.00000 0.00000 0.53421 4 2PY 0.00000 0.00000 0.00000 0.53421 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.18522 0.35827 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.20384 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.20384 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.01590 -0.00481 0.00000 -0.02018 0.00000 11 4YY -0.01590 -0.00481 0.00000 0.02018 0.00000 12 4ZZ -0.01046 -0.01985 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.02331 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.06393 0.13732 0.00000 0.29299 0.00000 17 2S -0.00560 0.02111 0.00000 0.14906 0.00000 18 3PX 0.00000 0.00000 0.00787 0.00000 0.00000 19 3PY 0.00652 -0.01330 0.00000 -0.01189 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.06393 0.13732 -0.25374 -0.14650 0.00000 22 2S -0.00560 0.02111 -0.12909 -0.07453 0.00000 23 3PX -0.00565 0.01152 -0.00695 -0.00855 0.00000 24 3PY -0.00326 0.00665 -0.00855 0.00293 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.06393 0.13732 0.25374 -0.14650 0.00000 27 2S -0.00560 0.02111 0.12909 -0.07453 0.00000 28 3PX 0.00565 -0.01152 -0.00695 0.00855 0.00000 29 3PY -0.00326 0.00665 0.00855 0.00293 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.30874 7 3PX 0.00000 0.07778 8 3PY 0.00000 0.00000 0.07778 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00322 0.00000 -0.00770 0.00000 0.00096 11 4YY -0.00322 0.00000 0.00770 0.00000 -0.00057 12 4ZZ -0.01606 0.00000 0.00000 0.00000 0.00035 13 4XY 0.00000 -0.00889 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.11798 0.00000 0.11180 0.00000 -0.01236 17 2S 0.01792 0.00000 0.05688 0.00000 -0.00587 18 3PX 0.00000 0.00300 0.00000 0.00000 0.00000 19 3PY -0.01144 0.00000 -0.00454 0.00000 0.00057 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.11798 -0.09682 -0.05590 0.00000 0.00424 22 2S 0.01792 -0.04926 -0.02844 0.00000 0.00258 23 3PX 0.00991 -0.00265 -0.00326 0.00000 0.00022 24 3PY 0.00572 -0.00326 0.00112 0.00000 -0.00017 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.11798 0.09682 -0.05590 0.00000 0.00424 27 2S 0.01792 0.04926 -0.02844 0.00000 0.00258 28 3PX -0.00991 -0.00265 0.00326 0.00000 -0.00022 29 3PY 0.00572 0.00326 0.00112 0.00000 -0.00017 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00096 12 4ZZ 0.00035 0.00104 13 4XY 0.00000 0.00000 0.00102 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00978 -0.00621 0.00000 0.00000 0.00000 17 2S 0.00540 -0.00099 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 -0.00034 0.00000 0.00000 19 3PY -0.00033 0.00060 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00683 -0.00621 0.01107 0.00000 0.00000 22 2S -0.00305 -0.00099 0.00563 0.00000 0.00000 23 3PX -0.00043 -0.00052 0.00030 0.00000 0.00000 24 3PY 0.00005 -0.00030 0.00037 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00683 -0.00621 -0.01107 0.00000 0.00000 27 2S -0.00305 -0.00099 -0.00563 0.00000 0.00000 28 3PX 0.00043 0.00052 0.00030 0.00000 0.00000 29 3PY 0.00005 -0.00030 -0.00037 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.20580 17 2S 0.08862 0.04265 18 3PX 0.00000 0.00000 0.00012 19 3PY -0.01089 -0.00398 0.00000 0.00069 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.03524 -0.03401 -0.00374 -0.00111 0.00000 22 2S -0.03401 -0.01974 -0.00190 0.00099 0.00000 23 3PX -0.00090 -0.00181 -0.00010 -0.00018 0.00000 24 3PY 0.00379 0.00115 -0.00013 -0.00028 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.03524 -0.03401 0.00374 -0.00111 0.00000 27 2S -0.03401 -0.01974 0.00190 0.00099 0.00000 28 3PX 0.00090 0.00181 -0.00010 0.00018 0.00000 29 3PY 0.00379 0.00115 0.00013 -0.00028 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.20580 22 2S 0.08862 0.04265 23 3PX 0.00943 0.00345 0.00055 24 3PY 0.00545 0.00199 0.00025 0.00026 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.03524 -0.03401 0.00283 -0.00268 0.00000 27 2S -0.03401 -0.01974 0.00009 -0.00214 0.00000 28 3PX -0.00283 -0.00009 -0.00036 -0.00003 0.00000 29 3PY -0.00268 -0.00214 0.00003 -0.00001 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.20580 27 2S 0.08862 0.04265 28 3PX -0.00943 -0.00345 0.00055 29 3PY 0.00545 0.00199 -0.00025 0.00026 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05966 2 2S -0.02129 0.42288 3 2PX 0.00000 0.00000 0.53421 4 2PY 0.00000 0.00000 0.00000 0.53421 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.03413 0.29102 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11614 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11614 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00126 -0.00342 0.00000 0.00000 0.00000 11 4YY -0.00126 -0.00342 0.00000 0.00000 0.00000 12 4ZZ -0.00083 -0.01410 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00205 0.03714 0.00000 0.10727 0.00000 17 2S -0.00051 0.01000 0.00000 0.03960 0.00000 18 3PX 0.00000 0.00000 0.00118 0.00000 0.00000 19 3PY -0.00029 0.00386 0.00000 0.00429 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00205 0.03714 0.08045 0.02682 0.00000 22 2S -0.00051 0.01000 0.02970 0.00990 0.00000 23 3PX -0.00022 0.00289 0.00162 0.00189 0.00000 24 3PY -0.00007 0.00096 0.00189 0.00006 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00205 0.03714 0.08045 0.02682 0.00000 27 2S -0.00051 0.01000 0.02970 0.00990 0.00000 28 3PX -0.00022 0.00289 0.00162 0.00189 0.00000 29 3PY -0.00007 0.00096 0.00189 0.00006 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.30874 7 3PX 0.00000 0.07778 8 3PY 0.00000 0.00000 0.07778 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00203 0.00000 0.00000 0.00000 0.00096 11 4YY -0.00203 0.00000 0.00000 0.00000 -0.00019 12 4ZZ -0.01011 0.00000 0.00000 0.00000 0.00012 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.04424 0.00000 0.05753 0.00000 -0.00143 17 2S 0.01259 0.00000 0.03318 0.00000 -0.00205 18 3PX 0.00000 0.00061 0.00000 0.00000 0.00000 19 3PY 0.00198 0.00000 0.00023 0.00000 -0.00007 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.04424 0.04315 0.01438 0.00000 0.00156 22 2S 0.01259 0.02489 0.00830 0.00000 0.00106 23 3PX 0.00148 -0.00003 0.00036 0.00000 0.00005 24 3PY 0.00049 0.00036 0.00016 0.00000 -0.00005 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.04424 0.04315 0.01438 0.00000 0.00156 27 2S 0.01259 0.02489 0.00830 0.00000 0.00106 28 3PX 0.00148 -0.00003 0.00036 0.00000 0.00005 29 3PY 0.00049 0.00036 0.00016 0.00000 -0.00005 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00096 12 4ZZ 0.00012 0.00104 13 4XY 0.00000 0.00000 0.00102 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00442 -0.00072 0.00000 0.00000 0.00000 17 2S 0.00232 -0.00034 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 -0.00010 0.00000 0.00000 19 3PY 0.00015 -0.00007 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00137 -0.00072 0.00279 0.00000 0.00000 22 2S -0.00113 -0.00034 0.00034 0.00000 0.00000 23 3PX -0.00011 -0.00005 0.00009 0.00000 0.00000 24 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00137 -0.00072 0.00279 0.00000 0.00000 27 2S -0.00113 -0.00034 0.00034 0.00000 0.00000 28 3PX -0.00011 -0.00005 0.00009 0.00000 0.00000 29 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.20580 17 2S 0.05834 0.04265 18 3PX 0.00000 0.00000 0.00012 19 3PY 0.00000 0.00000 0.00000 0.00069 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00039 -0.00415 0.00002 0.00001 0.00000 22 2S -0.00415 -0.00701 0.00008 -0.00007 0.00000 23 3PX -0.00001 -0.00008 0.00000 0.00000 0.00000 24 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00039 -0.00415 0.00002 0.00001 0.00000 27 2S -0.00415 -0.00701 0.00008 -0.00007 0.00000 28 3PX -0.00001 -0.00008 0.00000 0.00000 0.00000 29 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.20580 22 2S 0.05834 0.04265 23 3PX 0.00000 0.00000 0.00055 24 3PY 0.00000 0.00000 0.00000 0.00026 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00039 -0.00415 0.00003 0.00000 0.00000 27 2S -0.00415 -0.00701 0.00001 0.00000 0.00000 28 3PX 0.00003 0.00001 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.20580 27 2S 0.05834 0.04265 28 3PX 0.00000 0.00000 0.00055 29 3PY 0.00000 0.00000 0.00000 0.00026 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 C 1S 1.99235 2 2S 0.82469 3 2PX 0.87884 4 2PY 0.87884 5 2PZ 0.00000 6 3S 0.72786 7 3PX 0.33125 8 3PY 0.33125 9 3PZ 0.00000 10 4XX -0.00412 11 4YY -0.00412 12 4ZZ -0.02717 13 4XY 0.00735 14 4XZ 0.00000 15 4YZ 0.00000 16 2 H 1S 0.50152 17 2S 0.17348 18 3PX 0.00201 19 3PY 0.01064 20 3PZ 0.00000 21 3 H 1S 0.50152 22 2S 0.17348 23 3PX 0.00849 24 3PY 0.00417 25 3PZ 0.00000 26 4 H 1S 0.50152 27 2S 0.17348 28 3PX 0.00849 29 3PY 0.00417 30 3PZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.878176 0.352952 0.352952 0.352952 2 H 0.352952 0.365930 -0.015613 -0.015613 3 H 0.352952 -0.015613 0.365930 -0.015613 4 H 0.352952 -0.015613 -0.015613 0.365930 Mulliken charges: 1 1 C 0.062967 2 H 0.312344 3 H 0.312344 4 H 0.312344 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.000000 APT charges: 1 1 C 0.422777 2 H 0.192407 3 H 0.192407 4 H 0.192407 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.999999 Electronic spatial extent (au): = 22.6441 Charge= 1.0000 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= -4.0414 YY= -4.0414 ZZ= -5.0932 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3506 YY= 0.3506 ZZ= -0.7012 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.7517 ZZZ= 0.0000 XYY= 0.0000 XXY= -1.7517 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.1106 YYYY= -8.1106 ZZZZ= -3.6483 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.7035 XXZZ= -2.5549 YYZZ= -2.5549 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.534835043933D+00 E-N=-1.069648780904D+02 KE= 3.906558380873D+01 Symmetry A1 KE= 3.686077241603D+01 Symmetry A2 KE= 7.853670538044D-34 Symmetry B1 KE= 2.204811392700D+00 Symmetry B2 KE= 7.440877958613D-33 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.653973 15.887978 2 O -1.048156 1.440002 3 O -0.786349 1.102406 4 O -0.786349 1.102406 5 (A2")--V -0.485820 1.207530 6 V -0.175075 1.096383 7 V -0.122039 0.969954 8 V -0.122039 0.969954 9 V 0.213471 1.489065 10 V 0.213471 1.489065 11 (A2")--V 0.220571 1.996766 12 V 0.353733 1.627805 13 V 0.547635 2.326547 14 V 0.547635 2.326547 15 V 0.617344 2.230660 16 V 1.061429 2.458966 17 V 1.061429 2.458966 18 V 1.535353 2.967591 19 V 1.535353 2.967591 20 V 1.589520 3.114862 21 V 1.655220 2.797192 22 (A2")--V 1.921520 3.075156 23 V 2.183278 3.481347 24 V 2.183278 3.481347 25 V 2.335114 3.654332 26 V 2.335114 3.654332 27 V 2.850041 4.993475 28 V 3.052953 5.047148 29 V 3.052953 5.047148 30 V 3.876343 9.438083 Total kinetic energy from orbitals= 3.906558380873D+01 Exact polarizability: 9.436 0.000 9.435 0.000 0.000 4.731 Approx polarizability: 11.015 0.000 11.015 0.000 0.000 6.445 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 2904 in NPA, 3721 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99962 -10.55042 2 C 1 S Val( 2S) 1.33968 -0.75036 3 C 1 S Ryd( 3S) 0.00000 0.51633 4 C 1 S Ryd( 4S) 0.00000 3.75293 5 C 1 px Val( 2p) 1.21453 -0.41730 6 C 1 px Ryd( 3p) 0.00000 0.24322 7 C 1 py Val( 2p) 1.21453 -0.41730 8 C 1 py Ryd( 3p) 0.00000 0.24322 9 C 1 pz Val( 2p) 0.00000 -0.47449 10 C 1 pz Ryd( 3p) 0.00000 0.21128 11 C 1 dxy Ryd( 3d) 0.00089 2.12445 12 C 1 dxz Ryd( 3d) 0.00000 1.44409 13 C 1 dyz Ryd( 3d) 0.00000 1.44409 14 C 1 dx2y2 Ryd( 3d) 0.00089 2.12445 15 C 1 dz2 Ryd( 3d) 0.00051 1.78429 16 H 2 S Val( 1S) 0.74237 -0.25241 17 H 2 S Ryd( 2S) 0.00012 0.31471 18 H 2 px Ryd( 2p) 0.00003 1.95165 19 H 2 py Ryd( 2p) 0.00059 2.64064 20 H 2 pz Ryd( 2p) 0.00000 1.84024 21 H 3 S Val( 1S) 0.74237 -0.25241 22 H 3 S Ryd( 2S) 0.00012 0.31471 23 H 3 px Ryd( 2p) 0.00045 2.46839 24 H 3 py Ryd( 2p) 0.00017 2.12390 25 H 3 pz Ryd( 2p) 0.00000 1.84024 26 H 4 S Val( 1S) 0.74237 -0.25241 27 H 4 S Ryd( 2S) 0.00012 0.31471 28 H 4 px Ryd( 2p) 0.00045 2.46839 29 H 4 py Ryd( 2p) 0.00017 2.12390 30 H 4 pz Ryd( 2p) 0.00000 1.84024 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 0.22936 1.99962 3.76873 0.00229 5.77064 H 2 0.25688 0.00000 0.74237 0.00075 0.74312 H 3 0.25688 0.00000 0.74237 0.00075 0.74312 H 4 0.25688 0.00000 0.74237 0.00075 0.74312 ======================================================================= * Total * 1.00000 1.99962 5.99585 0.00453 8.00000 Natural Population -------------------------------------------------------- Core 1.99962 ( 99.9810% of 2) Valence 5.99585 ( 99.9308% of 6) Natural Minimal Basis 7.99547 ( 99.9433% of 8) Natural Rydberg Basis 0.00453 ( 0.0567% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.34)2p( 2.43) H 2 1S( 0.74) H 3 1S( 0.74) H 4 1S( 0.74) 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 7.99388 0.00612 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99962 ( 99.981% of 2) Valence Lewis 5.99426 ( 99.904% of 6) ================== ============================ Total Lewis 7.99388 ( 99.924% of 8) ----------------------------------------------------- Valence non-Lewis 0.00563 ( 0.070% of 8) Rydberg non-Lewis 0.00049 ( 0.006% of 8) ================== ============================ Total non-Lewis 0.00612 ( 0.076% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99809) BD ( 1) C 1 - H 2 ( 62.88%) 0.7929* C 1 s( 33.32%)p 2.00( 66.62%)d 0.00( 0.06%) 0.0000 0.5772 0.0000 0.0000 0.0000 0.0000 0.8162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0221 -0.0113 ( 37.12%) 0.6093* H 2 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0001 0.0000 -0.0283 0.0000 2. (1.99809) BD ( 1) C 1 - H 3 ( 62.88%) 0.7929* C 1 s( 33.32%)p 2.00( 66.62%)d 0.00( 0.06%) 0.0000 0.5772 0.0000 0.0000 -0.7068 0.0000 -0.4081 0.0000 0.0000 0.0000 0.0191 0.0000 0.0000 0.0110 -0.0113 ( 37.12%) 0.6093* H 3 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0001 0.0245 0.0141 0.0000 3. (1.99809) BD ( 1) C 1 - H 4 ( 62.88%) 0.7929* C 1 s( 33.32%)p 2.00( 66.62%)d 0.00( 0.06%) 0.0000 0.5772 0.0000 0.0000 0.7068 0.0000 -0.4081 0.0000 0.0000 0.0000 -0.0191 0.0000 0.0000 0.0110 -0.0113 ( 37.12%) 0.6093* H 4 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0001 -0.0245 0.0141 0.0000 4. (1.99962) 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 5. (0.00000) LP*( 1) C 1 s(100.00%) 6. (0.00000) RY*( 1) C 1 s(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 1.00( 0.07%)d99.99( 99.93%) 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 1.00( 0.07%)d99.99( 99.93%) 15. (0.00000) RY*(10) C 1 s( 0.04%)p 0.00( 0.00%)d99.99( 99.96%) 16. (0.00013) RY*( 1) H 2 s( 97.47%)p 0.03( 2.53%) -0.0046 0.9873 0.0000 -0.1590 0.0000 17. (0.00003) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*( 3) H 2 s( 2.61%)p37.36( 97.39%) 19. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 20. (0.00013) RY*( 1) H 3 s( 97.47%)p 0.03( 2.53%) -0.0046 0.9873 0.1377 0.0795 0.0000 21. (0.00003) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*( 3) H 3 s( 2.61%)p37.36( 97.39%) 23. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 24. (0.00013) RY*( 1) H 4 s( 97.47%)p 0.03( 2.53%) -0.0046 0.9873 -0.1377 0.0795 0.0000 25. (0.00003) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*( 3) H 4 s( 2.61%)p37.36( 97.39%) 27. (0.00000) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 28. (0.00188) BD*( 1) C 1 - H 2 ( 37.12%) 0.6093* C 1 s( 33.32%)p 2.00( 66.62%)d 0.00( 0.06%) 0.0000 -0.5772 0.0000 0.0000 0.0000 0.0000 -0.8162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0221 0.0113 ( 62.88%) -0.7929* H 2 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0001 0.0000 0.0283 0.0000 29. (0.00188) BD*( 1) C 1 - H 3 ( 37.12%) 0.6093* C 1 s( 33.32%)p 2.00( 66.62%)d 0.00( 0.06%) 0.0000 -0.5772 0.0000 0.0000 0.7068 0.0000 0.4081 0.0000 0.0000 0.0000 -0.0191 0.0000 0.0000 -0.0110 0.0113 ( 62.88%) -0.7929* H 3 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0001 -0.0245 -0.0141 0.0000 30. (0.00188) BD*( 1) C 1 - H 4 ( 37.12%) 0.6093* C 1 s( 33.32%)p 2.00( 66.62%)d 0.00( 0.06%) 0.0000 -0.5772 0.0000 0.0000 -0.7068 0.0000 0.4081 0.0000 0.0000 0.0000 0.0191 0.0000 0.0000 -0.0110 0.0113 ( 62.88%) -0.7929* H 4 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0001 0.0245 -0.0141 0.0000 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 ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 / 29. BD*( 1) C 1 - H 3 0.71 1.04 0.024 1. BD ( 1) C 1 - H 2 / 30. BD*( 1) C 1 - H 4 0.71 1.04 0.024 2. BD ( 1) C 1 - H 3 / 28. BD*( 1) C 1 - H 2 0.71 1.04 0.024 2. BD ( 1) C 1 - H 3 / 30. BD*( 1) C 1 - H 4 0.71 1.04 0.024 3. BD ( 1) C 1 - H 4 / 28. BD*( 1) C 1 - H 2 0.71 1.04 0.024 3. BD ( 1) C 1 - H 4 / 29. BD*( 1) C 1 - H 3 0.71 1.04 0.024 4. CR ( 1) C 1 / 16. RY*( 1) H 2 0.84 10.94 0.086 4. CR ( 1) C 1 / 20. RY*( 1) H 3 0.84 10.94 0.086 4. CR ( 1) C 1 / 24. RY*( 1) H 4 0.84 10.94 0.086 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH3) 1. BD ( 1) C 1 - H 2 1.99809 -0.90636 29(g),30(g) 2. BD ( 1) C 1 - H 3 1.99809 -0.90636 28(g),30(g) 3. BD ( 1) C 1 - H 4 1.99809 -0.90636 28(g),29(g) 4. CR ( 1) C 1 1.99962 -10.55041 16(v),20(v),24(v) 5. LP*( 1) C 1 0.00000 0.51633 6. RY*( 1) C 1 0.00000 3.75293 7. RY*( 2) C 1 0.00000 0.24322 8. RY*( 3) C 1 0.00000 0.24322 9. RY*( 4) C 1 0.00000 -0.47449 10. RY*( 5) C 1 0.00000 0.21128 11. RY*( 6) C 1 0.00000 2.11730 12. RY*( 7) C 1 0.00000 1.44409 13. RY*( 8) C 1 0.00000 1.44409 14. RY*( 9) C 1 0.00000 2.11730 15. RY*( 10) C 1 0.00000 1.78108 16. RY*( 1) H 2 0.00013 0.39108 17. RY*( 2) H 2 0.00003 1.95165 18. RY*( 3) H 2 0.00000 2.55896 19. RY*( 4) H 2 0.00000 1.84024 20. RY*( 1) H 3 0.00013 0.39108 21. RY*( 2) H 3 0.00003 1.95165 22. RY*( 3) H 3 0.00000 2.55896 23. RY*( 4) H 3 0.00000 1.84024 24. RY*( 1) H 4 0.00013 0.39108 25. RY*( 2) H 4 0.00003 1.95165 26. RY*( 3) H 4 0.00000 2.55896 27. RY*( 4) H 4 0.00000 1.84024 28. BD*( 1) C 1 - H 2 0.00188 0.13677 29. BD*( 1) C 1 - H 3 0.00188 0.13677 30. BD*( 1) C 1 - H 4 0.00188 0.13677 ------------------------------- Total Lewis 7.99388 ( 99.9235%) Valence non-Lewis 0.00563 ( 0.0704%) Rydberg non-Lewis 0.00049 ( 0.0061%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.1485 -0.0090 -0.0007 46.1499 46.1502 50.8433 Low frequencies --- 1415.9405 1415.9405 1421.2026 Diagonal vibrational polarizability: 0.4571879 0.4571857 0.1757653 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 ?A ?A A2" Frequencies -- 1415.9405 1415.9405 1421.2026 Red. masses -- 1.0971 1.0971 1.2356 Frc consts -- 1.2960 1.2960 1.4704 IR Inten -- 19.1061 19.1063 13.1920 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 0.00 -0.09 0.00 0.00 0.00 0.00 0.14 2 1 0.00 0.09 0.00 0.81 0.00 0.00 0.00 0.00 -0.57 3 1 0.39 -0.58 0.00 0.13 -0.39 0.00 0.00 0.00 -0.57 4 1 -0.39 -0.58 0.00 0.13 0.39 0.00 0.00 0.00 -0.57 4 5 6 ?B ?A ?A Frequencies -- 3040.3580 3238.7689 3238.7690 Red. masses -- 1.0078 1.1235 1.1235 Frc consts -- 5.4889 6.9436 6.9436 IR Inten -- 0.0000 78.2408 78.2412 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.10 0.00 0.00 0.00 0.10 0.00 2 1 0.00 0.58 0.00 0.00 0.00 0.00 0.00 -0.81 0.00 3 1 -0.50 -0.29 0.00 -0.61 -0.35 0.00 -0.35 -0.20 0.00 4 1 0.50 -0.29 0.00 -0.61 0.35 0.00 0.35 -0.20 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 15.02348 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6.47432 6.47432 12.94865 X 0.61541 0.78821 0.00000 Y 0.78821 -0.61541 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 13.37805 13.37805 6.68902 Rotational constants (GHZ): 278.75358 278.75358 139.37679 Zero-point vibrational energy 82368.7 (Joules/Mol) 19.68660 (Kcal/Mol) Vibrational temperatures: 2037.22 2037.22 2044.79 4374.39 4659.86 (Kelvin) 4659.86 Zero-point correction= 0.031373 (Hartree/Particle) Thermal correction to Energy= 0.034226 Thermal correction to Enthalpy= 0.035170 Thermal correction to Gibbs Free Energy= 0.013971 Sum of electronic and zero-point Energies= -39.453308 Sum of electronic and thermal Energies= -39.450454 Sum of electronic and thermal Enthalpies= -39.449510 Sum of electronic and thermal Free Energies= -39.470709 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 21.477 6.261 44.617 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.068 Rotational 0.889 2.981 10.499 Vibrational 19.700 0.299 0.050 Q Log10(Q) Ln(Q) Total Bot 0.374665D-06 -6.426357 -14.797234 Total V=0 0.100927D+09 8.004006 18.429905 Vib (Bot) 0.372418D-14 -14.428970 -33.223931 Vib (V=0) 0.100321D+01 0.001394 0.003209 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.228882D+07 6.359611 14.643545 Rotational 0.439544D+02 1.643002 3.783152 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000000000 2 1 0.000000000 -0.000200719 0.000000000 3 1 -0.000173828 0.000100360 0.000000000 4 1 0.000173828 0.000100360 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200719 RMS 0.000100360 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000200719 RMS 0.000131402 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.35485 R2 -0.00115 0.35485 R3 -0.00115 -0.00115 0.35485 A1 0.00277 0.00277 -0.00553 0.06536 A2 0.00277 -0.00553 0.00277 -0.03268 0.06536 A3 -0.00553 0.00277 0.00277 -0.03268 -0.03268 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.06536 D1 0.00000 0.06578 ITU= 0 Eigenvalues --- 0.06578 0.09777 0.09777 0.35255 0.35627 Eigenvalues --- 0.35627 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037271 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.84D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06947 -0.00020 0.00000 -0.00057 -0.00057 2.06890 R2 2.06947 -0.00020 0.00000 -0.00057 -0.00057 2.06890 R3 2.06947 -0.00020 0.00000 -0.00057 -0.00057 2.06890 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000131 0.000300 YES Maximum Displacement 0.000569 0.001800 YES RMS Displacement 0.000373 0.001200 YES Predicted change in Energy=-1.714129D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0951 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.0951 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.0951 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-114|Freq|RB3LYP|6-31G(d,p)|C1H3(1+)|CJC415| 04-Mar-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-31G(d,p) Freq||Title Card Required||1,1|C,0.,0.0000000011,0.|H,-0.00 0000004,1.0951161219,0.|H,0.9483983827,-0.5475580559,0.|H,-0.948398378 7,-0.5475580627,0.||Version=EM64W-G09RevD.01|HF=-39.4846801|RMSD=3.764 e-019|RMSF=1.004e-004|ZeroPoint=0.0313726|Thermal=0.0342259|Dipole=0., 0.,0.|DipoleDeriv=0.3251823,0.,0.,0.,0.3251824,0.,0.,0.,0.6179663,0.17 64811,0.,0.,0.,0.2734018,0.,0.,0.,0.1273376,0.24917,-0.0419682,0.,-0.0 419691,0.2007096,0.,0.,0.,0.1273428,0.24917,0.0419682,0.,0.0419691,0.2 007096,0.,0.,0.,0.1273428|Polar=9.435598,0.,9.4354504,0.,0.,4.7309663| PG=D03H [O(C1),3C2(H1)]|NImag=0||0.61632697,0.,0.61632730,0.,0.,0.1845 9927,-0.06182883,0.,0.,0.04588172,0.,-0.34905606,0.,0.,0.35485171,0.,0 .,-0.06153144,0.,0.,0.02056464,-0.27724916,0.12437302,0.,0.00797358,-0 .00299947,0.,0.27760921,0.12437291,-0.13363563,0.,0.02182935,-0.002897 85,0.,-0.13378793,0.12312422,0.,0.,-0.06153268,0.,0.,0.02048340,0.,0., 0.02056464,-0.27724916,-0.12437302,0.,0.00797358,0.00299947,0.,-0.0083 3357,-0.01241441,0.,0.27760921,-0.12437292,-0.13363563,0.,-0.02182935, -0.00289785,0.,0.01241441,0.01340930,0.,0.13378793,0.12312422,0.,0.,-0 .06153268,0.,0.,0.02048340,0.,0.,0.02048340,0.,0.,0.02056464||0.,0.,0. ,0.,0.00020072,0.,0.00017383,-0.00010036,0.,-0.00017383,-0.00010036,0. |||@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS 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 Fri Mar 04 17:12:53 2016.