Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5564. 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 03-Mar-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\cjc415\Desktop\1styearlab\clara_ch4_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; ---------------- CH4 optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.43344 -0.0774 0. H -0.07678 -1.08621 0. H -0.07676 0.427 0.87365 H -0.07676 0.427 -0.87365 H -1.50344 -0.07739 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,5) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4713 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 ! ! D2 D(2,1,5,3) 120.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -120.0 estimate D2E/DX2 ! ! D4 D(3,1,5,4) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 24 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433437 -0.077399 0.000000 2 1 0 -0.076782 -1.086209 0.000000 3 1 0 -0.076764 0.426999 0.873652 4 1 0 -0.076764 0.426999 -0.873652 5 1 0 -1.503437 -0.077386 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747302 0.000000 4 H 1.070000 1.747302 1.747303 0.000000 5 H 1.070000 1.747303 1.747303 1.747303 0.000000 Stoichiometry CH4 Framework group T[O(C),4C3(H)] Deg. of freedom 1 Full point group T NOp 12 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 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 0.617765 0.617765 0.617765 3 1 0 -0.617765 -0.617765 0.617765 4 1 0 -0.617765 0.617765 -0.617765 5 1 0 0.617765 -0.617765 -0.617765 --------------------------------------------------------------------- Rotational constants (GHZ): 164.2463785 164.2463785 164.2463785 Standard basis: 6-31G(d,p) (6D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 8 symmetry adapted cartesian basis functions of B3 symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. There are 8 symmetry adapted basis functions of B3 symmetry. 35 basis functions, 56 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.6865185517 Hartrees. NAtoms= 5 NActive= 5 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= 35 RedAO= T EigKep= 2.17D-02 NBF= 11 8 8 8 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 11 8 8 8 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 (A) (A) (T) (T) (T) Virtual (A) (T) (T) (T) (T) (T) (T) (T) (T) (T) (A) (A) (E) (E) (T) (T) (T) (T) (T) (T) (T) (T) (T) (E) (E) (A) (T) (T) (T) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=1086547. 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) = -40.5227529832 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0081 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (T) (T) (T) Virtual (A) (T) (T) (T) (T) (T) (T) (T) (T) (T) (A) (A) (E) (E) (T) (T) (T) (T) (T) (T) (T) (T) (T) (E) (E) (A) (T) (T) (T) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.15781 -0.69726 -0.39203 -0.39203 -0.39203 Alpha virt. eigenvalues -- 0.12338 0.18359 0.18359 0.18359 0.52366 Alpha virt. eigenvalues -- 0.52366 0.52366 0.88730 0.88730 0.88730 Alpha virt. eigenvalues -- 0.95246 1.10719 1.36087 1.36087 2.05720 Alpha virt. eigenvalues -- 2.05720 2.05720 2.08289 2.08289 2.08289 Alpha virt. eigenvalues -- 2.66237 2.66237 2.66237 2.96288 2.96288 Alpha virt. eigenvalues -- 3.18794 3.46572 3.46572 3.46572 4.42699 Molecular Orbital Coefficients: 1 2 3 4 5 (A)--O (A)--O (T)--O (T)--O (T)--O Eigenvalues -- -10.15781 -0.69726 -0.39203 -0.39203 -0.39203 1 1 C 1S 0.99279 -0.20056 0.00000 0.00000 0.00000 2 2S 0.05004 0.38549 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.44629 4 2PY 0.00000 0.00000 0.44629 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.44629 0.00000 6 3S -0.01509 0.33685 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.19796 8 3PY 0.00000 0.00000 0.19796 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.19796 0.00000 10 4XX -0.00925 -0.00990 0.00000 0.00000 0.00000 11 4YY -0.00925 -0.00990 0.00000 0.00000 0.00000 12 4ZZ -0.00925 -0.00990 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.02320 0.00000 14 4XZ 0.00000 0.00000 0.02320 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.02320 16 2 H 1S -0.00022 0.14049 0.17082 0.17082 0.17082 17 2S 0.00268 0.04441 0.14872 0.14872 0.14872 18 3PX 0.00008 -0.00782 -0.00525 -0.00525 0.00353 19 3PY 0.00008 -0.00782 0.00353 -0.00525 -0.00525 20 3PZ 0.00008 -0.00782 -0.00525 0.00353 -0.00525 21 3 H 1S -0.00022 0.14049 -0.17082 0.17082 -0.17082 22 2S 0.00268 0.04441 -0.14872 0.14872 -0.14872 23 3PX -0.00008 0.00782 -0.00525 0.00525 0.00353 24 3PY -0.00008 0.00782 0.00353 0.00525 -0.00525 25 3PZ 0.00008 -0.00782 0.00525 0.00353 0.00525 26 4 H 1S -0.00022 0.14049 0.17082 -0.17082 -0.17082 27 2S 0.00268 0.04441 0.14872 -0.14872 -0.14872 28 3PX -0.00008 0.00782 0.00525 -0.00525 0.00353 29 3PY 0.00008 -0.00782 0.00353 0.00525 0.00525 30 3PZ -0.00008 0.00782 0.00525 0.00353 -0.00525 31 5 H 1S -0.00022 0.14049 -0.17082 -0.17082 0.17082 32 2S 0.00268 0.04441 -0.14872 -0.14872 0.14872 33 3PX 0.00008 -0.00782 0.00525 0.00525 0.00353 34 3PY -0.00008 0.00782 0.00353 -0.00525 0.00525 35 3PZ -0.00008 0.00782 -0.00525 0.00353 0.00525 6 7 8 9 10 (A)--V (T)--V (T)--V (T)--V (T)--V Eigenvalues -- 0.12338 0.18359 0.18359 0.18359 0.52366 1 1 C 1S -0.16180 0.00000 0.00000 0.00000 0.00000 2 2S 0.18861 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.37355 0.00000 0.00000 4 2PY 0.00000 0.37355 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.37355 -0.72984 6 3S 2.72711 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.38796 0.00000 0.00000 8 3PY 0.00000 1.38796 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 1.38796 1.45716 10 4XX -0.01719 0.00000 0.00000 0.00000 0.00000 11 4YY -0.01719 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.01719 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 -0.02014 -0.07406 14 4XZ 0.00000 -0.02014 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.02014 0.00000 0.00000 16 2 H 1S -0.01118 -0.06974 -0.06974 -0.06974 -0.28832 17 2S -1.02306 -1.12060 -1.12060 -1.12060 -0.14796 18 3PX -0.00292 -0.00492 0.00641 -0.00492 0.00656 19 3PY -0.00292 0.00641 -0.00492 -0.00492 0.00656 20 3PZ -0.00292 -0.00492 -0.00492 0.00641 0.02476 21 3 H 1S -0.01118 0.06974 0.06974 -0.06974 -0.28832 22 2S -1.02306 1.12060 1.12060 -1.12060 -0.14796 23 3PX 0.00292 -0.00492 0.00641 0.00492 -0.00656 24 3PY 0.00292 0.00641 -0.00492 0.00492 -0.00656 25 3PZ -0.00292 0.00492 0.00492 0.00641 0.02476 26 4 H 1S -0.01118 -0.06974 0.06974 0.06974 0.28832 27 2S -1.02306 -1.12060 1.12060 1.12060 0.14796 28 3PX 0.00292 0.00492 0.00641 -0.00492 0.00656 29 3PY -0.00292 0.00641 0.00492 0.00492 -0.00656 30 3PZ 0.00292 0.00492 -0.00492 0.00641 0.02476 31 5 H 1S -0.01118 0.06974 -0.06974 0.06974 0.28832 32 2S -1.02306 1.12060 -1.12060 1.12060 0.14796 33 3PX -0.00292 0.00492 0.00641 0.00492 -0.00656 34 3PY 0.00292 0.00641 0.00492 -0.00492 0.00656 35 3PZ 0.00292 -0.00492 0.00492 0.00641 0.02476 11 12 13 14 15 (T)--V (T)--V (T)--V (T)--V (T)--V Eigenvalues -- 0.52366 0.52366 0.88730 0.88730 0.88730 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 -0.72984 -0.77522 0.00000 0.00000 4 2PY -0.72984 0.00000 0.00000 -0.77522 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.77522 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.45716 1.34646 0.00000 0.00000 8 3PY 1.45716 0.00000 0.00000 1.34646 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 1.34646 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 0.25877 14 4XZ -0.07406 0.00000 0.00000 0.25877 0.00000 15 4YZ 0.00000 -0.07406 0.25877 0.00000 0.00000 16 2 H 1S -0.28832 -0.28832 0.48178 0.48178 0.48178 17 2S -0.14796 -0.14796 -1.06167 -1.06167 -1.06167 18 3PX 0.00656 0.02476 0.00411 0.05788 0.05788 19 3PY 0.02476 0.00656 0.05788 0.00411 0.05788 20 3PZ 0.00656 0.00656 0.05788 0.05788 0.00411 21 3 H 1S 0.28832 0.28832 -0.48178 -0.48178 0.48178 22 2S 0.14796 0.14796 1.06167 1.06167 -1.06167 23 3PX 0.00656 0.02476 0.00411 0.05788 -0.05788 24 3PY 0.02476 0.00656 0.05788 0.00411 -0.05788 25 3PZ -0.00656 -0.00656 -0.05788 -0.05788 0.00411 26 4 H 1S -0.28832 0.28832 -0.48178 0.48178 -0.48178 27 2S -0.14796 0.14796 1.06167 -1.06167 1.06167 28 3PX -0.00656 0.02476 0.00411 -0.05788 0.05788 29 3PY 0.02476 -0.00656 -0.05788 0.00411 -0.05788 30 3PZ -0.00656 0.00656 0.05788 -0.05788 0.00411 31 5 H 1S 0.28832 -0.28832 0.48178 -0.48178 -0.48178 32 2S 0.14796 -0.14796 -1.06167 1.06167 1.06167 33 3PX -0.00656 0.02476 0.00411 -0.05788 -0.05788 34 3PY 0.02476 -0.00656 -0.05788 0.00411 0.05788 35 3PZ 0.00656 -0.00656 -0.05788 0.05788 0.00411 16 17 18 19 20 (A)--V (A)--V (E)--V (E)--V (T)--V Eigenvalues -- 0.95246 1.10719 1.36087 1.36087 2.05720 1 1 C 1S 0.09942 -0.10729 0.00000 0.00000 0.00000 2 2S -0.90396 -2.02990 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 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 1.39925 5.63382 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.03310 -0.10223 -0.37213 -0.54477 0.00000 11 4YY 0.03310 -0.10223 -0.28572 0.59466 0.00000 12 4ZZ 0.03310 -0.10223 0.65785 -0.04989 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 0.60863 -0.32857 0.00000 0.00000 0.00000 17 2S -0.60118 -1.07075 0.00000 0.00000 0.00000 18 3PX 0.05070 0.00540 -0.11272 -0.16502 0.35667 19 3PY 0.05070 0.00540 -0.08655 0.18013 0.00000 20 3PZ 0.05070 0.00540 0.19927 -0.01511 -0.35667 21 3 H 1S 0.60863 -0.32857 0.00000 0.00000 0.00000 22 2S -0.60118 -1.07075 0.00000 0.00000 0.00000 23 3PX -0.05070 -0.00540 0.11272 0.16502 0.35667 24 3PY -0.05070 -0.00540 0.08655 -0.18013 0.00000 25 3PZ 0.05070 0.00540 0.19927 -0.01511 0.35667 26 4 H 1S 0.60863 -0.32857 0.00000 0.00000 0.00000 27 2S -0.60118 -1.07075 0.00000 0.00000 0.00000 28 3PX -0.05070 -0.00540 0.11272 0.16502 -0.35667 29 3PY 0.05070 0.00540 -0.08655 0.18013 0.00000 30 3PZ -0.05070 -0.00540 -0.19927 0.01511 0.35667 31 5 H 1S 0.60863 -0.32857 0.00000 0.00000 0.00000 32 2S -0.60118 -1.07075 0.00000 0.00000 0.00000 33 3PX 0.05070 0.00540 -0.11272 -0.16502 -0.35667 34 3PY -0.05070 -0.00540 0.08655 -0.18013 0.00000 35 3PZ -0.05070 -0.00540 -0.19927 0.01511 -0.35667 21 22 23 24 25 (T)--V (T)--V (T)--V (T)--V (T)--V Eigenvalues -- 2.05720 2.05720 2.08289 2.08289 2.08289 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 -0.08317 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.08317 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.08317 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.59570 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.59570 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.59570 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 0.67928 14 4XZ 0.00000 0.00000 0.00000 0.67928 0.00000 15 4YZ 0.00000 0.00000 0.67928 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 -0.36268 -0.36268 -0.36268 17 2S 0.00000 0.00000 0.03120 0.03120 0.03120 18 3PX 0.00000 0.35667 -0.29017 -0.03363 -0.03363 19 3PY 0.35667 -0.35667 -0.03363 -0.29017 -0.03363 20 3PZ -0.35667 0.00000 -0.03363 -0.03363 -0.29017 21 3 H 1S 0.00000 0.00000 0.36268 0.36268 -0.36268 22 2S 0.00000 0.00000 -0.03120 -0.03120 0.03120 23 3PX 0.00000 -0.35667 -0.29017 -0.03363 0.03363 24 3PY 0.35667 0.35667 -0.03363 -0.29017 0.03363 25 3PZ 0.35667 0.00000 0.03363 0.03363 -0.29017 26 4 H 1S 0.00000 0.00000 0.36268 -0.36268 0.36268 27 2S 0.00000 0.00000 -0.03120 0.03120 -0.03120 28 3PX 0.00000 0.35667 -0.29017 0.03363 -0.03363 29 3PY -0.35667 0.35667 0.03363 -0.29017 0.03363 30 3PZ -0.35667 0.00000 -0.03363 0.03363 -0.29017 31 5 H 1S 0.00000 0.00000 -0.36268 0.36268 0.36268 32 2S 0.00000 0.00000 0.03120 -0.03120 -0.03120 33 3PX 0.00000 -0.35667 -0.29017 0.03363 0.03363 34 3PY -0.35667 -0.35667 0.03363 -0.29017 -0.03363 35 3PZ 0.35667 0.00000 0.03363 -0.03363 -0.29017 26 27 28 29 30 (T)--V (T)--V (T)--V (E)--V (E)--V Eigenvalues -- 2.66237 2.66237 2.66237 2.96288 2.96288 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 0.18593 0.00000 0.00000 4 2PY 0.18593 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.18593 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.64954 0.00000 0.00000 8 3PY 0.64954 0.00000 0.00000 0.00000 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0.00053 0.00018 0.00017 0.00017 0.00000 24 3PY 0.00053 0.00017 0.00018 0.00017 -0.00003 25 3PZ 0.00053 0.00017 0.00017 0.00018 -0.00003 26 4 H 1S 0.03645 0.02016 0.02016 0.02016 -0.00067 27 2S 0.02129 0.01969 0.01969 0.01969 -0.00036 28 3PX 0.00053 0.00018 0.00017 0.00017 0.00000 29 3PY 0.00053 0.00017 0.00018 0.00017 -0.00003 30 3PZ 0.00053 0.00017 0.00017 0.00018 -0.00003 31 5 H 1S 0.03645 0.02016 0.02016 0.02016 -0.00067 32 2S 0.02129 0.01969 0.01969 0.01969 -0.00036 33 3PX 0.00053 0.00018 0.00017 0.00017 0.00000 34 3PY 0.00053 0.00017 0.00018 0.00017 -0.00003 35 3PZ 0.00053 0.00017 0.00017 0.00018 -0.00003 11 12 13 14 15 11 4YY 0.00037 12 4ZZ 0.00012 0.00037 13 4XY 0.00000 0.00000 0.00108 14 4XZ 0.00000 0.00000 0.00000 0.00108 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00108 16 2 H 1S -0.00067 -0.00067 0.00159 0.00159 0.00159 17 2S -0.00036 -0.00036 0.00032 0.00032 0.00032 18 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 19 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 20 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 21 3 H 1S -0.00067 -0.00067 0.00159 0.00159 0.00159 22 2S -0.00036 -0.00036 0.00032 0.00032 0.00032 23 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 24 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 25 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 26 4 H 1S -0.00067 -0.00067 0.00159 0.00159 0.00159 27 2S -0.00036 -0.00036 0.00032 0.00032 0.00032 28 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 29 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 30 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 31 5 H 1S -0.00067 -0.00067 0.00159 0.00159 0.00159 32 2S -0.00036 -0.00036 0.00032 0.00032 0.00032 33 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 34 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 35 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 16 17 18 19 20 16 2 H 1S 0.21454 17 2S 0.10856 0.13667 18 3PX 0.00000 0.00000 0.00026 19 3PY 0.00000 0.00000 0.00000 0.00026 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 21 3 H 1S -0.00040 -0.00603 0.00006 0.00006 0.00000 22 2S -0.00603 -0.01672 0.00013 0.00013 0.00000 23 3PX 0.00006 0.00013 0.00000 0.00000 0.00000 24 3PY 0.00006 0.00013 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00040 -0.00603 0.00006 0.00000 0.00006 27 2S -0.00603 -0.01672 0.00013 0.00000 0.00013 28 3PX 0.00006 0.00013 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00006 0.00013 0.00000 0.00000 0.00000 31 5 H 1S -0.00040 -0.00603 0.00000 0.00006 0.00006 32 2S -0.00603 -0.01672 0.00000 0.00013 0.00013 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00006 0.00013 0.00000 0.00000 0.00000 35 3PZ 0.00006 0.00013 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21454 22 2S 0.10856 0.13667 23 3PX 0.00000 0.00000 0.00026 24 3PY 0.00000 0.00000 0.00000 0.00026 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 26 4 H 1S -0.00040 -0.00603 0.00000 0.00006 0.00006 27 2S -0.00603 -0.01672 0.00000 0.00013 0.00013 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00006 0.00013 0.00000 0.00000 0.00000 30 3PZ 0.00006 0.00013 0.00000 0.00000 0.00000 31 5 H 1S -0.00040 -0.00603 0.00006 0.00000 0.00006 32 2S -0.00603 -0.01672 0.00013 0.00000 0.00013 33 3PX 0.00006 0.00013 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00006 0.00013 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21454 27 2S 0.10856 0.13667 28 3PX 0.00000 0.00000 0.00026 29 3PY 0.00000 0.00000 0.00000 0.00026 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 31 5 H 1S -0.00040 -0.00603 0.00006 0.00006 0.00000 32 2S -0.00603 -0.01672 0.00013 0.00013 0.00000 33 3PX 0.00006 0.00013 0.00000 0.00000 0.00000 34 3PY 0.00006 0.00013 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 H 1S 0.21454 32 2S 0.10856 0.13667 33 3PX 0.00000 0.00000 0.00026 34 3PY 0.00000 0.00000 0.00000 0.00026 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 Gross orbital populations: 1 1 1 C 1S 1.99175 2 2S 0.68525 3 2PX 0.72153 4 2PY 0.72153 5 2PZ 0.72153 6 3S 0.63192 7 3PX 0.34055 8 3PY 0.34055 9 3PZ 0.34055 10 4XX -0.01498 11 4YY -0.01498 12 4ZZ -0.01498 13 4XY 0.00864 14 4XZ 0.00864 15 4YZ 0.00864 16 2 H 1S 0.53372 17 2S 0.33472 18 3PX 0.00417 19 3PY 0.00417 20 3PZ 0.00417 21 3 H 1S 0.53372 22 2S 0.33472 23 3PX 0.00417 24 3PY 0.00417 25 3PZ 0.00417 26 4 H 1S 0.53372 27 2S 0.33472 28 3PX 0.00417 29 3PY 0.00417 30 3PZ 0.00417 31 5 H 1S 0.53372 32 2S 0.33472 33 3PX 0.00417 34 3PY 0.00417 35 3PZ 0.00417 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.887489 0.397162 0.397162 0.397162 0.397162 2 H 0.397162 0.569098 -0.028432 -0.028432 -0.028432 3 H 0.397162 -0.028432 0.569098 -0.028432 -0.028432 4 H 0.397162 -0.028432 -0.028432 0.569098 -0.028432 5 H 0.397162 -0.028432 -0.028432 -0.028432 0.569098 Mulliken charges: 1 1 C -0.476139 2 H 0.119035 3 H 0.119035 4 H 0.119035 5 H 0.119035 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 Electronic spatial extent (au): = 34.6120 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.1858 YY= -8.1858 ZZ= -8.1858 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6051 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.3227 YYYY= -15.3227 ZZZZ= -15.3227 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.6898 XXZZ= -4.6898 YYZZ= -4.6898 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.368651855168D+01 E-N=-1.205119875530D+02 KE= 4.019639541953D+01 Symmetry A KE= 3.433516647380D+01 Symmetry B1 KE= 1.953742981911D+00 Symmetry B2 KE= 1.953742981911D+00 Symmetry B3 KE= 1.953742981911D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.157814 15.878751 2 (A)--O -0.697263 1.288832 3 (T)--O -0.392034 0.976871 4 (T)--O -0.392034 0.976871 5 (T)--O -0.392034 0.976871 6 (A)--V 0.123379 0.951070 7 (T)--V 0.183592 0.830236 8 (T)--V 0.183592 0.830236 9 (T)--V 0.183592 0.830236 10 (T)--V 0.523661 1.542254 11 (T)--V 0.523661 1.542254 12 (T)--V 0.523661 1.542254 13 (T)--V 0.887304 2.458610 14 (T)--V 0.887304 2.458610 15 (T)--V 0.887304 2.458610 16 (A)--V 0.952463 2.751088 17 (A)--V 1.107189 1.877961 18 (E)--V 1.360868 2.349509 19 (E)--V 1.360868 2.349509 20 (T)--V 2.057198 2.850132 21 (T)--V 2.057198 2.850132 22 (T)--V 2.057198 2.850132 23 (T)--V 2.082893 3.175161 24 (T)--V 2.082893 3.175161 25 (T)--V 2.082893 3.175161 26 (T)--V 2.662370 3.566417 27 (T)--V 2.662370 3.566417 28 (T)--V 2.662370 3.566417 29 (E)--V 2.962879 3.953050 30 (E)--V 2.962879 3.953050 31 (A)--V 3.187941 4.849091 32 (T)--V 3.465723 5.197115 33 (T)--V 3.465723 5.197115 34 (T)--V 3.465723 5.197115 35 (A)--V 4.426994 9.880846 Total kinetic energy from orbitals= 4.019639541953D+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: CH4 optimisation Storage needed: 3899 in NPA, 5045 in NBO ( 268435281 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99962 -10.02990 2 C 1 S Val( 2S) 1.16348 -0.25554 3 C 1 S Ryd( 3S) 0.00000 1.10926 4 C 1 S Ryd( 4S) 0.00000 4.32216 5 C 1 px Val( 2p) 1.25203 -0.06779 6 C 1 px Ryd( 3p) 0.00000 0.55855 7 C 1 py Val( 2p) 1.25203 -0.06779 8 C 1 py Ryd( 3p) 0.00000 0.55855 9 C 1 pz Val( 2p) 1.25203 -0.06779 10 C 1 pz Ryd( 3p) 0.00000 0.55855 11 C 1 dxy Ryd( 3d) 0.00078 2.58243 12 C 1 dxz Ryd( 3d) 0.00078 2.58243 13 C 1 dyz Ryd( 3d) 0.00078 2.58243 14 C 1 dx2y2 Ryd( 3d) 0.00000 2.03226 15 C 1 dz2 Ryd( 3d) 0.00000 2.03226 16 H 2 S Val( 1S) 0.76880 0.10633 17 H 2 S Ryd( 2S) 0.00034 0.63345 18 H 2 px Ryd( 2p) 0.00016 2.55111 19 H 2 py Ryd( 2p) 0.00016 2.55111 20 H 2 pz Ryd( 2p) 0.00016 2.55111 21 H 3 S Val( 1S) 0.76880 0.10633 22 H 3 S Ryd( 2S) 0.00034 0.63345 23 H 3 px Ryd( 2p) 0.00016 2.55111 24 H 3 py Ryd( 2p) 0.00016 2.55111 25 H 3 pz Ryd( 2p) 0.00016 2.55111 26 H 4 S Val( 1S) 0.76880 0.10633 27 H 4 S Ryd( 2S) 0.00034 0.63345 28 H 4 px Ryd( 2p) 0.00016 2.55111 29 H 4 py Ryd( 2p) 0.00016 2.55111 30 H 4 pz Ryd( 2p) 0.00016 2.55111 31 H 5 S Val( 1S) 0.76880 0.10633 32 H 5 S Ryd( 2S) 0.00034 0.63345 33 H 5 px Ryd( 2p) 0.00016 2.55111 34 H 5 py Ryd( 2p) 0.00016 2.55111 35 H 5 pz Ryd( 2p) 0.00016 2.55111 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 -0.92152 1.99962 4.91957 0.00233 6.92152 H 2 0.23038 0.00000 0.76880 0.00082 0.76962 H 3 0.23038 0.00000 0.76880 0.00082 0.76962 H 4 0.23038 0.00000 0.76880 0.00082 0.76962 H 5 0.23038 0.00000 0.76880 0.00082 0.76962 ======================================================================= * Total * 0.00000 1.99962 7.99477 0.00561 10.00000 Natural Population -------------------------------------------------------- Core 1.99962 ( 99.9808% of 2) Valence 7.99477 ( 99.9346% of 8) Natural Minimal Basis 9.99439 ( 99.9439% of 10) Natural Rydberg Basis 0.00561 ( 0.0561% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.16)2p( 3.76) H 2 1S( 0.77) H 3 1S( 0.77) H 4 1S( 0.77) H 5 1S( 0.77) 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 9.99489 0.00511 1 4 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99962 ( 99.981% of 2) Valence Lewis 7.99527 ( 99.941% of 8) ================== ============================ Total Lewis 9.99489 ( 99.949% of 10) ----------------------------------------------------- Valence non-Lewis 0.00311 ( 0.031% of 10) Rydberg non-Lewis 0.00200 ( 0.020% of 10) ================== ============================ Total non-Lewis 0.00511 ( 0.051% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99882) BD ( 1) C 1 - H 2 ( 61.55%) 0.7845* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0001 0.5000 0.0000 0.0000 0.4998 0.0000 0.4998 0.0000 0.4998 0.0000 0.0124 0.0124 0.0124 0.0000 0.0000 ( 38.45%) 0.6201* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0009 -0.0118 -0.0118 -0.0118 2. (1.99882) BD ( 1) C 1 - H 3 ( 61.55%) 0.7845* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0001 0.5000 0.0000 0.0000 -0.4998 0.0000 -0.4998 0.0000 0.4998 0.0000 0.0124 -0.0124 -0.0124 0.0000 0.0000 ( 38.45%) 0.6201* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0009 0.0118 0.0118 -0.0118 3. (1.99882) BD ( 1) C 1 - H 4 ( 61.55%) 0.7845* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0001 0.5000 0.0000 0.0000 -0.4998 0.0000 0.4998 0.0000 -0.4998 0.0000 -0.0124 0.0124 -0.0124 0.0000 0.0000 ( 38.45%) 0.6201* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0009 0.0118 -0.0118 0.0118 4. (1.99882) BD ( 1) C 1 - H 5 ( 61.55%) 0.7845* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0001 0.5000 0.0000 0.0000 0.4998 0.0000 -0.4998 0.0000 -0.4998 0.0000 -0.0124 -0.0124 0.0124 0.0000 0.0000 ( 38.45%) 0.6201* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0009 -0.0118 0.0118 0.0118 5. (1.99962) CR ( 1) C 1 s(100.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.00000) RY*( 1) C 1 s(100.00%) 7. (0.00000) RY*( 2) C 1 s(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( 0.06%)d99.99( 99.94%) 12. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 13. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 14. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*(10) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00034) RY*( 1) H 2 s( 99.42%)p 0.01( 0.58%) -0.0007 0.9971 -0.0438 -0.0438 -0.0438 17. (0.00008) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 18. (0.00008) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*( 4) H 2 s( 0.62%)p99.99( 99.38%) 20. (0.00034) RY*( 1) H 3 s( 99.42%)p 0.01( 0.58%) -0.0007 0.9971 0.0438 0.0438 -0.0438 21. (0.00008) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 22. (0.00008) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*( 4) H 3 s( 0.62%)p99.99( 99.38%) 24. (0.00034) RY*( 1) H 4 s( 99.42%)p 0.01( 0.58%) -0.0007 0.9971 0.0438 -0.0438 0.0438 25. (0.00008) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 26. (0.00008) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 4) H 4 s( 0.62%)p99.99( 99.38%) 28. (0.00034) RY*( 1) H 5 s( 99.42%)p 0.01( 0.58%) -0.0007 0.9971 -0.0438 0.0438 0.0438 29. (0.00008) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 30. (0.00008) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY*( 4) H 5 s( 0.62%)p99.99( 99.38%) 32. (0.00078) BD*( 1) C 1 - H 2 ( 38.45%) 0.6201* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) -0.0001 -0.5000 0.0000 0.0000 -0.4998 0.0000 -0.4998 0.0000 -0.4998 0.0000 -0.0124 -0.0124 -0.0124 0.0000 0.0000 ( 61.55%) -0.7845* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0009 0.0118 0.0118 0.0118 33. (0.00078) BD*( 1) C 1 - H 3 ( 38.45%) 0.6201* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) -0.0001 -0.5000 0.0000 0.0000 0.4998 0.0000 0.4998 0.0000 -0.4998 0.0000 -0.0124 0.0124 0.0124 0.0000 0.0000 ( 61.55%) -0.7845* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0009 -0.0118 -0.0118 0.0118 34. (0.00078) BD*( 1) C 1 - H 4 ( 38.45%) 0.6201* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) -0.0001 -0.5000 0.0000 0.0000 0.4998 0.0000 -0.4998 0.0000 0.4998 0.0000 0.0124 -0.0124 0.0124 0.0000 0.0000 ( 61.55%) -0.7845* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0009 -0.0118 0.0118 -0.0118 35. (0.00078) BD*( 1) C 1 - H 5 ( 38.45%) 0.6201* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) -0.0001 -0.5000 0.0000 0.0000 -0.4998 0.0000 0.4998 0.0000 0.4998 0.0000 0.0124 0.0124 -0.0124 0.0000 0.0000 ( 61.55%) -0.7845* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0009 0.0118 -0.0118 -0.0118 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 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH4) 1. BD ( 1) C 1 - H 2 1.99882 -0.49898 2. BD ( 1) C 1 - H 3 1.99882 -0.49898 3. BD ( 1) C 1 - H 4 1.99882 -0.49898 4. BD ( 1) C 1 - H 5 1.99882 -0.49898 5. CR ( 1) C 1 1.99962 -10.02961 6. RY*( 1) C 1 0.00000 1.10926 7. RY*( 2) C 1 0.00000 4.32216 8. RY*( 3) C 1 0.00000 0.55855 9. RY*( 4) C 1 0.00000 0.55855 10. RY*( 5) C 1 0.00000 0.55855 11. RY*( 6) C 1 0.00000 2.57620 12. RY*( 7) C 1 0.00000 2.57620 13. RY*( 8) C 1 0.00000 2.57620 14. RY*( 9) C 1 0.00000 2.03226 15. RY*( 10) C 1 0.00000 2.03226 16. RY*( 1) H 2 0.00034 0.66642 17. RY*( 2) H 2 0.00008 2.29231 18. RY*( 3) H 2 0.00008 2.29231 19. RY*( 4) H 2 0.00000 3.03174 20. RY*( 1) H 3 0.00034 0.66642 21. RY*( 2) H 3 0.00008 2.29231 22. RY*( 3) H 3 0.00008 2.29231 23. RY*( 4) H 3 0.00000 3.03174 24. RY*( 1) H 4 0.00034 0.66642 25. RY*( 2) H 4 0.00008 2.29231 26. RY*( 3) H 4 0.00008 2.29231 27. RY*( 4) H 4 0.00000 3.03174 28. RY*( 1) H 5 0.00034 0.66642 29. RY*( 2) H 5 0.00008 2.29231 30. RY*( 3) H 5 0.00008 2.29231 31. RY*( 4) H 5 0.00000 3.03174 32. BD*( 1) C 1 - H 2 0.00078 0.49919 33. BD*( 1) C 1 - H 3 0.00078 0.49919 34. BD*( 1) C 1 - H 4 0.00078 0.49919 35. BD*( 1) C 1 - H 5 0.00078 0.49919 ------------------------------- Total Lewis 9.99489 ( 99.9489%) Valence non-Lewis 0.00311 ( 0.0311%) Rydberg non-Lewis 0.00200 ( 0.0200%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000000000 2 1 0.005188306 -0.014675312 -0.000000013 3 1 0.005188583 0.007337554 0.012709139 4 1 0.005188563 0.007337569 -0.012709139 5 1 -0.015565453 0.000000189 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.015565453 RMS 0.008037965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015565453 RMS 0.008320084 Search for a local minimum. Step number 1 out of a maximum of 24 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 R4 A1 R1 0.37230 R2 0.00000 0.37230 R3 0.00000 0.00000 0.37230 R4 0.00000 0.00000 0.00000 0.37230 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00499 D2 0.00000 0.00499 D3 0.00000 0.00000 0.00499 D4 0.00000 0.00000 0.00000 0.00499 ITU= 0 Eigenvalues --- 0.05269 0.05891 0.08766 0.16000 0.16000 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-2.58514045D-03 EMin= 5.26881007D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02219362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.63D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01557 0.00000 0.04152 0.04152 2.06353 R2 2.02201 0.01557 0.00000 0.04152 0.04152 2.06353 R3 2.02201 0.01557 0.00000 0.04152 0.04152 2.06353 R4 2.02201 0.01557 0.00000 0.04152 0.04152 2.06353 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.015565 0.000450 NO RMS Force 0.008320 0.000300 NO Maximum Displacement 0.041520 0.001800 NO RMS Displacement 0.022194 0.001200 NO Predicted change in Energy=-1.301483D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433437 -0.077399 0.000000 2 1 0 -0.069458 -1.106925 -0.000001 3 1 0 -0.069439 0.437356 0.891591 4 1 0 -0.069440 0.437357 -0.891591 5 1 0 -1.525408 -0.077386 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091972 0.000000 3 H 1.091972 1.783182 0.000000 4 H 1.091972 1.783182 1.783182 0.000000 5 H 1.091972 1.783182 1.783182 1.783182 0.000000 Stoichiometry CH4 Framework group TD[O(C),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Omega: Change in point group or standard orientation. Old FWG=T [O(C1),4C3(H1)] New FWG=TD [O(C1),4C3(H1)] Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 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 0.630450 0.630450 0.630450 3 1 0 -0.630450 -0.630450 0.630450 4 1 0 -0.630450 0.630450 -0.630450 5 1 0 0.630450 -0.630450 -0.630450 --------------------------------------------------------------------- Rotational constants (GHZ): 157.7032348 157.7032348 157.7032348 Standard basis: 6-31G(d,p) (6D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 8 symmetry adapted cartesian basis functions of B3 symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. There are 8 symmetry adapted basis functions of B3 symmetry. 35 basis functions, 56 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.4111305481 Hartrees. NAtoms= 5 NActive= 5 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= 35 RedAO= T EigKep= 2.33D-02 NBF= 11 8 8 8 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 11 8 8 8 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\1styearlab\clara_ch4_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 (A1) (A1) (T2) (T2) (T2) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) 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=1086739. 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) = -40.5240140363 A.U. after 8 cycles NFock= 8 Conv=0.14D-08 -V/T= 2.0111 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 -0.000021062 0.000059575 0.000000000 3 1 -0.000021063 -0.000029787 -0.000051593 4 1 -0.000021063 -0.000029787 0.000051593 5 1 0.000063188 -0.000000001 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063188 RMS 0.000032630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063188 RMS 0.000033776 Search for a local minimum. Step number 2 out of a maximum of 24 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= -1.26D-03 DEPred=-1.30D-03 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 8.30D-02 DXNew= 5.0454D-01 2.4912D-01 Trust test= 9.69D-01 RLast= 8.30D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.37333 R2 0.00103 0.37333 R3 0.00103 0.00103 0.37333 R4 0.00103 0.00103 0.00103 0.37333 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00499 D2 0.00000 0.00499 D3 0.00000 0.00000 0.00499 D4 0.00000 0.00000 0.00000 0.00499 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05269 0.05891 0.08766 0.16000 0.16000 Eigenvalues --- 0.37230 0.37230 0.37230 0.37641 RFO step: Lambda= 0.00000000D+00 EMin= 5.26881007D-02 Quartic linear search produced a step of -0.00430. Iteration 1 RMS(Cart)= 0.00009544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.42D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06353 -0.00006 -0.00018 0.00000 -0.00018 2.06335 R2 2.06353 -0.00006 -0.00018 0.00000 -0.00018 2.06335 R3 2.06353 -0.00006 -0.00018 0.00000 -0.00018 2.06335 R4 2.06353 -0.00006 -0.00018 0.00000 -0.00018 2.06335 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000179 0.001800 YES RMS Displacement 0.000095 0.001200 YES Predicted change in Energy=-2.112916D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.092 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.092 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.092 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -120.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -120.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433437 -0.077399 0.000000 2 1 0 -0.069458 -1.106925 -0.000001 3 1 0 -0.069439 0.437356 0.891591 4 1 0 -0.069440 0.437357 -0.891591 5 1 0 -1.525408 -0.077386 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091972 0.000000 3 H 1.091972 1.783182 0.000000 4 H 1.091972 1.783182 1.783182 0.000000 5 H 1.091972 1.783182 1.783182 1.783182 0.000000 Stoichiometry CH4 Framework group TD[O(C),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 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 0.630450 0.630450 0.630450 3 1 0 -0.630450 -0.630450 0.630450 4 1 0 -0.630450 0.630450 -0.630450 5 1 0 0.630450 -0.630450 -0.630450 --------------------------------------------------------------------- Rotational constants (GHZ): 157.7032348 157.7032348 157.7032348 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.16707 -0.69041 -0.38831 -0.38831 -0.38831 Alpha virt. eigenvalues -- 0.11824 0.17677 0.17677 0.17677 0.52915 Alpha virt. eigenvalues -- 0.52915 0.52915 0.87437 0.87437 0.87437 Alpha virt. eigenvalues -- 0.92238 1.10031 1.36342 1.36342 2.04815 Alpha virt. eigenvalues -- 2.04815 2.04815 2.05174 2.05174 2.05174 Alpha virt. eigenvalues -- 2.62986 2.62986 2.62986 2.91127 2.91127 Alpha virt. eigenvalues -- 3.11530 3.42039 3.42039 3.42039 4.42254 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -10.16707 -0.69041 -0.38831 -0.38831 -0.38831 1 1 C 1S 0.99284 -0.19944 0.00000 0.00000 0.00000 2 2S 0.04955 0.38672 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.44276 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.44276 5 2PZ 0.00000 0.00000 0.44276 0.00000 0.00000 6 3S -0.01454 0.34427 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.20022 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.20022 9 3PZ 0.00000 0.00000 0.20022 0.00000 0.00000 10 4XX -0.00912 -0.00953 0.00000 0.00000 0.00000 11 4YY -0.00912 -0.00953 0.00000 0.00000 0.00000 12 4ZZ -0.00912 -0.00953 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.02285 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.02285 15 4YZ 0.00000 0.00000 0.00000 0.02285 0.00000 16 2 H 1S -0.00022 0.13785 0.17016 0.17016 0.17016 17 2S 0.00255 0.04545 0.15104 0.15104 0.15104 18 3PX 0.00010 -0.00758 -0.00523 0.00325 -0.00523 19 3PY 0.00010 -0.00758 -0.00523 -0.00523 0.00325 20 3PZ 0.00010 -0.00758 0.00325 -0.00523 -0.00523 21 3 H 1S -0.00022 0.13785 0.17016 -0.17016 -0.17016 22 2S 0.00255 0.04545 0.15104 -0.15104 -0.15104 23 3PX -0.00010 0.00758 0.00523 0.00325 -0.00523 24 3PY -0.00010 0.00758 0.00523 -0.00523 0.00325 25 3PZ 0.00010 -0.00758 0.00325 0.00523 0.00523 26 4 H 1S -0.00022 0.13785 -0.17016 -0.17016 0.17016 27 2S 0.00255 0.04545 -0.15104 -0.15104 0.15104 28 3PX -0.00010 0.00758 -0.00523 0.00325 0.00523 29 3PY 0.00010 -0.00758 0.00523 0.00523 0.00325 30 3PZ -0.00010 0.00758 0.00325 -0.00523 0.00523 31 5 H 1S -0.00022 0.13785 -0.17016 0.17016 -0.17016 32 2S 0.00255 0.04545 -0.15104 0.15104 -0.15104 33 3PX 0.00010 -0.00758 0.00523 0.00325 0.00523 34 3PY -0.00010 0.00758 -0.00523 0.00523 0.00325 35 3PZ -0.00010 0.00758 0.00325 0.00523 -0.00523 6 7 8 9 10 (A1)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.11824 0.17677 0.17677 0.17677 0.52915 1 1 C 1S -0.16322 0.00000 0.00000 0.00000 0.00000 2 2S 0.19765 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.38122 0.00000 -0.74586 4 2PY 0.00000 0.38122 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.38122 0.00000 6 3S 2.60834 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.34476 0.00000 1.45073 8 3PY 0.00000 1.34476 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 1.34476 0.00000 10 4XX -0.01697 0.00000 0.00000 0.00000 0.00000 11 4YY -0.01697 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.01697 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 -0.02014 0.00000 14 4XZ 0.00000 -0.02014 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.02014 0.00000 -0.07582 16 2 H 1S -0.01780 -0.07280 -0.07280 -0.07280 -0.28550 17 2S -0.99072 -1.07455 -1.07455 -1.07455 -0.14317 18 3PX -0.00300 -0.00505 0.00648 -0.00505 0.02776 19 3PY -0.00300 0.00648 -0.00505 -0.00505 0.00765 20 3PZ -0.00300 -0.00505 -0.00505 0.00648 0.00765 21 3 H 1S -0.01780 0.07280 0.07280 -0.07280 0.28550 22 2S -0.99072 1.07455 1.07455 -1.07455 0.14317 23 3PX 0.00300 -0.00505 0.00648 0.00505 0.02776 24 3PY 0.00300 0.00648 -0.00505 0.00505 0.00765 25 3PZ -0.00300 0.00505 0.00505 0.00648 -0.00765 26 4 H 1S -0.01780 -0.07280 0.07280 0.07280 0.28550 27 2S -0.99072 -1.07455 1.07455 1.07455 0.14317 28 3PX 0.00300 0.00505 0.00648 -0.00505 0.02776 29 3PY -0.00300 0.00648 0.00505 0.00505 -0.00765 30 3PZ 0.00300 0.00505 -0.00505 0.00648 0.00765 31 5 H 1S -0.01780 0.07280 -0.07280 0.07280 -0.28550 32 2S -0.99072 1.07455 -1.07455 1.07455 -0.14317 33 3PX -0.00300 0.00505 0.00648 0.00505 0.02776 34 3PY 0.00300 0.00648 0.00505 -0.00505 -0.00765 35 3PZ 0.00300 -0.00505 0.00505 0.00648 -0.00765 11 12 13 14 15 (T2)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.52915 0.52915 0.87437 0.87437 0.87437 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 -0.76718 0.00000 0.00000 4 2PY -0.74586 0.00000 0.00000 0.00000 -0.76718 5 2PZ 0.00000 -0.74586 0.00000 -0.76718 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.31255 0.00000 0.00000 8 3PY 1.45073 0.00000 0.00000 0.00000 1.31255 9 3PZ 0.00000 1.45073 0.00000 1.31255 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 -0.07582 0.00000 0.24692 0.00000 14 4XZ -0.07582 0.00000 0.00000 0.00000 0.24692 15 4YZ 0.00000 0.00000 0.24692 0.00000 0.00000 16 2 H 1S -0.28550 -0.28550 0.49012 0.49012 0.49012 17 2S -0.14317 -0.14317 -1.04290 -1.04290 -1.04290 18 3PX 0.00765 0.00765 0.00184 0.05277 0.05277 19 3PY 0.02776 0.00765 0.05277 0.05277 0.00184 20 3PZ 0.00765 0.02776 0.05277 0.00184 0.05277 21 3 H 1S 0.28550 -0.28550 -0.49012 0.49012 -0.49012 22 2S 0.14317 -0.14317 1.04290 -1.04290 1.04290 23 3PX 0.00765 -0.00765 0.00184 -0.05277 0.05277 24 3PY 0.02776 -0.00765 0.05277 -0.05277 0.00184 25 3PZ -0.00765 0.02776 -0.05277 0.00184 -0.05277 26 4 H 1S -0.28550 0.28550 -0.49012 -0.49012 0.49012 27 2S -0.14317 0.14317 1.04290 1.04290 -1.04290 28 3PX -0.00765 0.00765 0.00184 0.05277 -0.05277 29 3PY 0.02776 -0.00765 -0.05277 -0.05277 0.00184 30 3PZ -0.00765 0.02776 0.05277 0.00184 -0.05277 31 5 H 1S 0.28550 0.28550 0.49012 -0.49012 -0.49012 32 2S 0.14317 0.14317 -1.04290 1.04290 1.04290 33 3PX -0.00765 -0.00765 0.00184 -0.05277 -0.05277 34 3PY 0.02776 0.00765 -0.05277 0.05277 0.00184 35 3PZ 0.00765 0.02776 -0.05277 0.00184 0.05277 16 17 18 19 20 (A1)--V (A1)--V (E)--V (E)--V (T1)--V 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0.00258 0.00345 0.00006 0.00003 0.00006 30 3PZ 0.00320 0.00167 -0.00024 -0.00006 -0.00009 31 5 H 1S -0.01991 -0.03888 0.00258 -0.00320 -0.00320 32 2S -0.03888 -0.04149 0.00345 -0.00167 -0.00167 33 3PX 0.00258 0.00345 0.00003 0.00006 0.00006 34 3PY 0.00320 0.00167 -0.00006 -0.00009 -0.00024 35 3PZ 0.00320 0.00167 -0.00006 -0.00024 -0.00009 21 22 23 24 25 21 3 H 1S 0.21174 22 2S 0.16674 0.14103 23 3PX 0.00455 0.00287 0.00025 24 3PY 0.00455 0.00287 0.00010 0.00025 25 3PZ -0.00455 -0.00287 -0.00010 -0.00010 0.00025 26 4 H 1S -0.01991 -0.03888 -0.00258 0.00320 -0.00320 27 2S -0.03888 -0.04149 -0.00345 0.00167 -0.00167 28 3PX -0.00258 -0.00345 0.00003 0.00006 -0.00006 29 3PY -0.00320 -0.00167 -0.00006 -0.00009 0.00024 30 3PZ 0.00320 0.00167 0.00006 0.00024 -0.00009 31 5 H 1S -0.01991 -0.03888 0.00320 -0.00258 -0.00320 32 2S -0.03888 -0.04149 0.00167 -0.00345 -0.00167 33 3PX -0.00320 -0.00167 -0.00009 -0.00006 0.00024 34 3PY -0.00258 -0.00345 0.00006 0.00003 -0.00006 35 3PZ 0.00320 0.00167 0.00024 0.00006 -0.00009 26 27 28 29 30 26 4 H 1S 0.21174 27 2S 0.16674 0.14103 28 3PX 0.00455 0.00287 0.00025 29 3PY -0.00455 -0.00287 -0.00010 0.00025 30 3PZ 0.00455 0.00287 0.00010 -0.00010 0.00025 31 5 H 1S -0.01991 -0.03888 0.00320 -0.00320 -0.00258 32 2S -0.03888 -0.04149 0.00167 -0.00167 -0.00345 33 3PX -0.00320 -0.00167 -0.00009 0.00024 -0.00006 34 3PY 0.00320 0.00167 0.00024 -0.00009 0.00006 35 3PZ -0.00258 -0.00345 0.00006 -0.00006 0.00003 31 32 33 34 35 31 5 H 1S 0.21174 32 2S 0.16674 0.14103 33 3PX -0.00455 -0.00287 0.00025 34 3PY 0.00455 0.00287 -0.00010 0.00025 35 3PZ 0.00455 0.00287 -0.00010 0.00010 0.00025 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05103 2 2S -0.01224 0.30402 3 2PX 0.00000 0.00000 0.39208 4 2PY 0.00000 0.00000 0.00000 0.39208 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39208 6 3S -0.03063 0.21512 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10102 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10102 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10102 10 4XX -0.00113 -0.00588 0.00000 0.00000 0.00000 11 4YY -0.00113 -0.00588 0.00000 0.00000 0.00000 12 4ZZ -0.00113 -0.00588 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 -0.00180 0.02904 0.03202 0.03202 0.03202 17 2S -0.00120 0.01683 0.02052 0.02052 0.02052 18 3PX -0.00008 0.00099 -0.00006 0.00079 0.00079 19 3PY -0.00008 0.00099 0.00079 -0.00006 0.00079 20 3PZ -0.00008 0.00099 0.00079 0.00079 -0.00006 21 3 H 1S -0.00180 0.02904 0.03202 0.03202 0.03202 22 2S -0.00120 0.01683 0.02052 0.02052 0.02052 23 3PX -0.00008 0.00099 -0.00006 0.00079 0.00079 24 3PY -0.00008 0.00099 0.00079 -0.00006 0.00079 25 3PZ -0.00008 0.00099 0.00079 0.00079 -0.00006 26 4 H 1S -0.00180 0.02904 0.03202 0.03202 0.03202 27 2S -0.00120 0.01683 0.02052 0.02052 0.02052 28 3PX -0.00008 0.00099 -0.00006 0.00079 0.00079 29 3PY -0.00008 0.00099 0.00079 -0.00006 0.00079 30 3PZ -0.00008 0.00099 0.00079 0.00079 -0.00006 31 5 H 1S -0.00180 0.02904 0.03202 0.03202 0.03202 32 2S -0.00120 0.01683 0.02052 0.02052 0.02052 33 3PX -0.00008 0.00099 -0.00006 0.00079 0.00079 34 3PY -0.00008 0.00099 0.00079 -0.00006 0.00079 35 3PZ -0.00008 0.00099 0.00079 0.00079 -0.00006 6 7 8 9 10 6 3S 0.23747 7 3PX 0.00000 0.08018 8 3PY 0.00000 0.00000 0.08018 9 3PZ 0.00000 0.00000 0.00000 0.08018 10 4XX -0.00397 0.00000 0.00000 0.00000 0.00035 11 4YY -0.00397 0.00000 0.00000 0.00000 0.00012 12 4ZZ -0.00397 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 0.03571 0.02026 0.02026 0.02026 -0.00060 17 2S 0.02197 0.02036 0.02036 0.02036 -0.00034 18 3PX 0.00052 0.00016 0.00018 0.00018 0.00000 19 3PY 0.00052 0.00018 0.00016 0.00018 -0.00003 20 3PZ 0.00052 0.00018 0.00018 0.00016 -0.00003 21 3 H 1S 0.03571 0.02026 0.02026 0.02026 -0.00060 22 2S 0.02197 0.02036 0.02036 0.02036 -0.00034 23 3PX 0.00052 0.00016 0.00018 0.00018 0.00000 24 3PY 0.00052 0.00018 0.00016 0.00018 -0.00003 25 3PZ 0.00052 0.00018 0.00018 0.00016 -0.00003 26 4 H 1S 0.03571 0.02026 0.02026 0.02026 -0.00060 27 2S 0.02197 0.02036 0.02036 0.02036 -0.00034 28 3PX 0.00052 0.00016 0.00018 0.00018 0.00000 29 3PY 0.00052 0.00018 0.00016 0.00018 -0.00003 30 3PZ 0.00052 0.00018 0.00018 0.00016 -0.00003 31 5 H 1S 0.03571 0.02026 0.02026 0.02026 -0.00060 32 2S 0.02197 0.02036 0.02036 0.02036 -0.00034 33 3PX 0.00052 0.00016 0.00018 0.00018 0.00000 34 3PY 0.00052 0.00018 0.00016 0.00018 -0.00003 35 3PZ 0.00052 0.00018 0.00018 0.00016 -0.00003 11 12 13 14 15 11 4YY 0.00035 12 4ZZ 0.00012 0.00035 13 4XY 0.00000 0.00000 0.00104 14 4XZ 0.00000 0.00000 0.00000 0.00104 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00104 16 2 H 1S -0.00060 -0.00060 0.00152 0.00152 0.00152 17 2S -0.00034 -0.00034 0.00032 0.00032 0.00032 18 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00003 19 3PY 0.00000 -0.00003 0.00001 -0.00003 0.00001 20 3PZ -0.00003 0.00000 -0.00003 0.00001 0.00001 21 3 H 1S -0.00060 -0.00060 0.00152 0.00152 0.00152 22 2S -0.00034 -0.00034 0.00032 0.00032 0.00032 23 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00003 24 3PY 0.00000 -0.00003 0.00001 -0.00003 0.00001 25 3PZ -0.00003 0.00000 -0.00003 0.00001 0.00001 26 4 H 1S -0.00060 -0.00060 0.00152 0.00152 0.00152 27 2S -0.00034 -0.00034 0.00032 0.00032 0.00032 28 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00003 29 3PY 0.00000 -0.00003 0.00001 -0.00003 0.00001 30 3PZ -0.00003 0.00000 -0.00003 0.00001 0.00001 31 5 H 1S -0.00060 -0.00060 0.00152 0.00152 0.00152 32 2S -0.00034 -0.00034 0.00032 0.00032 0.00032 33 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00003 34 3PY 0.00000 -0.00003 0.00001 -0.00003 0.00001 35 3PZ -0.00003 0.00000 -0.00003 0.00001 0.00001 16 17 18 19 20 16 2 H 1S 0.21174 17 2S 0.10976 0.14103 18 3PX 0.00000 0.00000 0.00025 19 3PY 0.00000 0.00000 0.00000 0.00025 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00025 21 3 H 1S -0.00036 -0.00577 0.00005 0.00005 0.00000 22 2S -0.00577 -0.01660 0.00012 0.00012 0.00000 23 3PX 0.00005 0.00012 0.00000 0.00000 0.00000 24 3PY 0.00005 0.00012 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00036 -0.00577 0.00005 0.00000 0.00005 27 2S -0.00577 -0.01660 0.00012 0.00000 0.00012 28 3PX 0.00005 0.00012 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00005 0.00012 0.00000 0.00000 0.00000 31 5 H 1S -0.00036 -0.00577 0.00000 0.00005 0.00005 32 2S -0.00577 -0.01660 0.00000 0.00012 0.00012 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00005 0.00012 0.00000 0.00000 0.00000 35 3PZ 0.00005 0.00012 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21174 22 2S 0.10976 0.14103 23 3PX 0.00000 0.00000 0.00025 24 3PY 0.00000 0.00000 0.00000 0.00025 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00025 26 4 H 1S -0.00036 -0.00577 0.00000 0.00005 0.00005 27 2S -0.00577 -0.01660 0.00000 0.00012 0.00012 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00005 0.00012 0.00000 0.00000 0.00000 30 3PZ 0.00005 0.00012 0.00000 0.00000 0.00000 31 5 H 1S -0.00036 -0.00577 0.00005 0.00000 0.00005 32 2S -0.00577 -0.01660 0.00012 0.00000 0.00012 33 3PX 0.00005 0.00012 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00005 0.00012 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21174 27 2S 0.10976 0.14103 28 3PX 0.00000 0.00000 0.00025 29 3PY 0.00000 0.00000 0.00000 0.00025 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00025 31 5 H 1S -0.00036 -0.00577 0.00005 0.00005 0.00000 32 2S -0.00577 -0.01660 0.00012 0.00012 0.00000 33 3PX 0.00005 0.00012 0.00000 0.00000 0.00000 34 3PY 0.00005 0.00012 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 H 1S 0.21174 32 2S 0.10976 0.14103 33 3PX 0.00000 0.00000 0.00025 34 3PY 0.00000 0.00000 0.00000 0.00025 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00025 Gross orbital populations: 1 1 1 C 1S 1.99175 2 2S 0.68458 3 2PX 0.70937 4 2PY 0.70937 5 2PZ 0.70937 6 3S 0.64705 7 3PX 0.34569 8 3PY 0.34569 9 3PZ 0.34569 10 4XX -0.01441 11 4YY -0.01441 12 4ZZ -0.01441 13 4XY 0.00837 14 4XZ 0.00837 15 4YZ 0.00837 16 2 H 1S 0.52592 17 2S 0.34454 18 3PX 0.00398 19 3PY 0.00398 20 3PZ 0.00398 21 3 H 1S 0.52592 22 2S 0.34454 23 3PX 0.00398 24 3PY 0.00398 25 3PZ 0.00398 26 4 H 1S 0.52592 27 2S 0.34454 28 3PX 0.00398 29 3PY 0.00398 30 3PZ 0.00398 31 5 H 1S 0.52592 32 2S 0.34454 33 3PX 0.00398 34 3PY 0.00398 35 3PZ 0.00398 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.898940 0.392875 0.392875 0.392875 0.392875 2 H 0.392875 0.573031 -0.027839 -0.027839 -0.027839 3 H 0.392875 -0.027839 0.573031 -0.027839 -0.027839 4 H 0.392875 -0.027839 -0.027839 0.573031 -0.027839 5 H 0.392875 -0.027839 -0.027839 -0.027839 0.573031 Mulliken charges: 1 1 C -0.470439 2 H 0.117610 3 H 0.117610 4 H 0.117610 5 H 0.117610 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 Electronic spatial extent (au): = 35.4245 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.2459 YY= -8.2459 ZZ= -8.2459 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6580 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.8475 YYYY= -15.8475 ZZZZ= -15.8475 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.8278 XXZZ= -4.8278 YYZZ= -4.8278 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.341113054807D+01 E-N=-1.198811598285D+02 KE= 4.007846181893D+01 Symmetry A KE= 3.431218194968D+01 Symmetry B1 KE= 1.922093289753D+00 Symmetry B2 KE= 1.922093289753D+00 Symmetry B3 KE= 1.922093289753D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.167073 15.881317 2 (A1)--O -0.690407 1.274774 3 (T2)--O -0.388309 0.961047 4 (T2)--O -0.388309 0.961047 5 (T2)--O -0.388309 0.961047 6 (A1)--V 0.118238 0.970927 7 (T2)--V 0.176770 0.844411 8 (T2)--V 0.176770 0.844411 9 (T2)--V 0.176770 0.844411 10 (T2)--V 0.529149 1.563980 11 (T2)--V 0.529149 1.563980 12 (T2)--V 0.529149 1.563980 13 (T2)--V 0.874374 2.434451 14 (T2)--V 0.874374 2.434451 15 (T2)--V 0.874374 2.434451 16 (A1)--V 0.922379 2.687384 17 (A1)--V 1.100305 1.880050 18 (E)--V 1.363421 2.345920 19 (E)--V 1.363421 2.345920 20 (T1)--V 2.048147 2.834402 21 (T1)--V 2.048147 2.834402 22 (T1)--V 2.048147 2.834402 23 (T2)--V 2.051739 3.140585 24 (T2)--V 2.051739 3.140585 25 (T2)--V 2.051739 3.140585 26 (T2)--V 2.629859 3.516388 27 (T2)--V 2.629859 3.516388 28 (T2)--V 2.629859 3.516388 29 (E)--V 2.911270 3.895716 30 (E)--V 2.911270 3.895716 31 (A1)--V 3.115303 4.750288 32 (T2)--V 3.420390 5.072222 33 (T2)--V 3.420390 5.072222 34 (T2)--V 3.420390 5.072222 35 (A1)--V 4.422538 9.864809 Total kinetic energy from orbitals= 4.007846181893D+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: CH4 optimisation Storage needed: 3899 in NPA, 5045 in NBO ( 268435281 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99962 -10.04523 2 C 1 S Val( 2S) 1.17975 -0.27517 3 C 1 S Ryd( 3S) 0.00000 1.11103 4 C 1 S Ryd( 4S) 0.00000 4.30431 5 C 1 px Val( 2p) 1.24958 -0.07586 6 C 1 px Ryd( 3p) 0.00000 0.56253 7 C 1 py Val( 2p) 1.24958 -0.07586 8 C 1 py Ryd( 3p) 0.00000 0.56253 9 C 1 pz Val( 2p) 1.24958 -0.07586 10 C 1 pz Ryd( 3p) 0.00000 0.56253 11 C 1 dxy Ryd( 3d) 0.00079 2.54551 12 C 1 dxz Ryd( 3d) 0.00079 2.54551 13 C 1 dyz Ryd( 3d) 0.00079 2.54551 14 C 1 dx2y2 Ryd( 3d) 0.00000 2.00282 15 C 1 dz2 Ryd( 3d) 0.00000 2.00282 16 H 2 S Val( 1S) 0.76654 0.09049 17 H 2 S Ryd( 2S) 0.00035 0.63997 18 H 2 px Ryd( 2p) 0.00016 2.52317 19 H 2 py Ryd( 2p) 0.00016 2.52317 20 H 2 pz Ryd( 2p) 0.00016 2.52317 21 H 3 S Val( 1S) 0.76654 0.09049 22 H 3 S Ryd( 2S) 0.00035 0.63997 23 H 3 px Ryd( 2p) 0.00016 2.52317 24 H 3 py Ryd( 2p) 0.00016 2.52317 25 H 3 pz Ryd( 2p) 0.00016 2.52317 26 H 4 S Val( 1S) 0.76654 0.09049 27 H 4 S Ryd( 2S) 0.00035 0.63997 28 H 4 px Ryd( 2p) 0.00016 2.52317 29 H 4 py Ryd( 2p) 0.00016 2.52317 30 H 4 pz Ryd( 2p) 0.00016 2.52317 31 H 5 S Val( 1S) 0.76654 0.09049 32 H 5 S Ryd( 2S) 0.00035 0.63997 33 H 5 px Ryd( 2p) 0.00016 2.52317 34 H 5 py Ryd( 2p) 0.00016 2.52317 35 H 5 pz Ryd( 2p) 0.00016 2.52317 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 -0.93048 1.99962 4.92850 0.00237 6.93048 H 2 0.23262 0.00000 0.76654 0.00084 0.76738 H 3 0.23262 0.00000 0.76654 0.00084 0.76738 H 4 0.23262 0.00000 0.76654 0.00084 0.76738 H 5 0.23262 0.00000 0.76654 0.00084 0.76738 ======================================================================= * Total * 0.00000 1.99962 7.99466 0.00572 10.00000 Natural Population -------------------------------------------------------- Core 1.99962 ( 99.9810% of 2) Valence 7.99466 ( 99.9333% of 8) Natural Minimal Basis 9.99428 ( 99.9428% of 10) Natural Rydberg Basis 0.00572 ( 0.0572% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.18)2p( 3.75) H 2 1S( 0.77) H 3 1S( 0.77) H 4 1S( 0.77) H 5 1S( 0.77) 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 9.99602 0.00398 1 4 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99962 ( 99.981% of 2) Valence Lewis 7.99640 ( 99.955% of 8) ================== ============================ Total Lewis 9.99602 ( 99.960% of 10) ----------------------------------------------------- Valence non-Lewis 0.00195 ( 0.019% of 10) Rydberg non-Lewis 0.00203 ( 0.020% of 10) ================== ============================ Total non-Lewis 0.00398 ( 0.040% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99910) BD ( 1) C 1 - H 2 ( 61.65%) 0.7852* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0001 0.5000 0.0000 0.0000 0.4998 0.0000 0.4998 0.0000 0.4998 0.0000 0.0126 0.0126 0.0126 0.0000 0.0000 ( 38.35%) 0.6192* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0007 -0.0120 -0.0120 -0.0120 2. (1.99910) BD ( 1) C 1 - H 3 ( 61.65%) 0.7852* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0001 0.5000 0.0000 0.0000 -0.4998 0.0000 -0.4998 0.0000 0.4998 0.0000 0.0126 -0.0126 -0.0126 0.0000 0.0000 ( 38.35%) 0.6192* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0007 0.0120 0.0120 -0.0120 3. (1.99910) BD ( 1) C 1 - H 4 ( 61.65%) 0.7852* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0001 0.5000 0.0000 0.0000 -0.4998 0.0000 0.4998 0.0000 -0.4998 0.0000 -0.0126 0.0126 -0.0126 0.0000 0.0000 ( 38.35%) 0.6192* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0007 0.0120 -0.0120 0.0120 4. (1.99910) BD ( 1) C 1 - H 5 ( 61.65%) 0.7852* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0001 0.5000 0.0000 0.0000 0.4998 0.0000 -0.4998 0.0000 -0.4998 0.0000 -0.0126 -0.0126 0.0126 0.0000 0.0000 ( 38.35%) 0.6192* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0007 -0.0120 0.0120 0.0120 5. (1.99962) CR ( 1) C 1 s(100.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.00000) RY*( 1) C 1 s(100.00%) 7. (0.00000) RY*( 2) C 1 s(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( 0.06%)d99.99( 99.94%) 12. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 13. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 14. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*(10) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00035) RY*( 1) H 2 s( 99.48%)p 0.01( 0.52%) -0.0008 0.9974 -0.0415 -0.0415 -0.0415 17. (0.00008) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 18. (0.00008) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*( 4) H 2 s( 0.56%)p99.99( 99.44%) 20. (0.00035) RY*( 1) H 3 s( 99.48%)p 0.01( 0.52%) -0.0008 0.9974 0.0415 0.0415 -0.0415 21. (0.00008) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 22. (0.00008) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*( 4) H 3 s( 0.56%)p99.99( 99.44%) 24. (0.00035) RY*( 1) H 4 s( 99.48%)p 0.01( 0.52%) -0.0008 0.9974 0.0415 -0.0415 0.0415 25. (0.00008) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 26. (0.00008) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 4) H 4 s( 0.56%)p99.99( 99.44%) 28. (0.00035) RY*( 1) H 5 s( 99.48%)p 0.01( 0.52%) -0.0008 0.9974 -0.0415 0.0415 0.0415 29. (0.00008) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 30. (0.00008) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY*( 4) H 5 s( 0.56%)p99.99( 99.44%) 32. (0.00049) BD*( 1) C 1 - H 2 ( 38.35%) 0.6192* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) -0.0001 -0.5000 0.0000 0.0000 -0.4998 0.0000 -0.4998 0.0000 -0.4998 0.0000 -0.0126 -0.0126 -0.0126 0.0000 0.0000 ( 61.65%) -0.7852* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0007 0.0120 0.0120 0.0120 33. (0.00049) BD*( 1) C 1 - H 3 ( 38.35%) 0.6192* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) -0.0001 -0.5000 0.0000 0.0000 0.4998 0.0000 0.4998 0.0000 -0.4998 0.0000 -0.0126 0.0126 0.0126 0.0000 0.0000 ( 61.65%) -0.7852* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0007 -0.0120 -0.0120 0.0120 34. (0.00049) BD*( 1) C 1 - H 4 ( 38.35%) 0.6192* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) -0.0001 -0.5000 0.0000 0.0000 0.4998 0.0000 -0.4998 0.0000 0.4998 0.0000 0.0126 -0.0126 0.0126 0.0000 0.0000 ( 61.65%) -0.7852* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0007 -0.0120 0.0120 -0.0120 35. (0.00049) BD*( 1) C 1 - H 5 ( 38.35%) 0.6192* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) -0.0001 -0.5000 0.0000 0.0000 -0.4998 0.0000 0.4998 0.0000 0.4998 0.0000 0.0126 0.0126 -0.0126 0.0000 0.0000 ( 61.65%) -0.7852* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0007 0.0120 -0.0120 -0.0120 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 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH4) 1. BD ( 1) C 1 - H 2 1.99910 -0.49319 2. BD ( 1) C 1 - H 3 1.99910 -0.49319 3. BD ( 1) C 1 - H 4 1.99910 -0.49319 4. BD ( 1) C 1 - H 5 1.99910 -0.49319 5. CR ( 1) C 1 1.99962 -10.04494 6. RY*( 1) C 1 0.00000 1.11103 7. RY*( 2) C 1 0.00000 4.30431 8. RY*( 3) C 1 0.00000 0.56253 9. RY*( 4) C 1 0.00000 0.56253 10. RY*( 5) C 1 0.00000 0.56253 11. RY*( 6) C 1 0.00000 2.53961 12. RY*( 7) C 1 0.00000 2.53961 13. RY*( 8) C 1 0.00000 2.53961 14. RY*( 9) C 1 0.00000 2.00282 15. RY*( 10) C 1 0.00000 2.00282 16. RY*( 1) H 2 0.00035 0.66841 17. RY*( 2) H 2 0.00008 2.27548 18. RY*( 3) H 2 0.00008 2.27548 19. RY*( 4) H 2 0.00000 2.98634 20. RY*( 1) H 3 0.00035 0.66841 21. RY*( 2) H 3 0.00008 2.27548 22. RY*( 3) H 3 0.00008 2.27548 23. RY*( 4) H 3 0.00000 2.98634 24. RY*( 1) H 4 0.00035 0.66841 25. RY*( 2) H 4 0.00008 2.27548 26. RY*( 3) H 4 0.00008 2.27548 27. RY*( 4) H 4 0.00000 2.98634 28. RY*( 1) H 5 0.00035 0.66841 29. RY*( 2) H 5 0.00008 2.27548 30. RY*( 3) H 5 0.00008 2.27548 31. RY*( 4) H 5 0.00000 2.98634 32. BD*( 1) C 1 - H 2 0.00049 0.46613 33. BD*( 1) C 1 - H 3 0.00049 0.46613 34. BD*( 1) C 1 - H 4 0.00049 0.46613 35. BD*( 1) C 1 - H 5 0.00049 0.46613 ------------------------------- Total Lewis 9.99602 ( 99.9602%) Valence non-Lewis 0.00195 ( 0.0195%) Rydberg non-Lewis 0.00203 ( 0.0203%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-116|FOpt|RB3LYP|6-31G(d,p)|C1H4|CJC415|03-M ar-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine pop(full,nbo)||CH4 optimisation||0,1|C,-0.433436519,-0.0773 99424,0.|H,-0.0694584427,-1.1069245685,-0.0000008955|H,-0.0694390059,0 .4373560178,0.8915911108|H,-0.0694404682,0.4373570518,-0.8915911108|H, -1.5254081592,-0.0773861971,0.0000008955||Version=EM64W-G09RevD.01|Sta te=1-A1|HF=-40.524014|RMSD=1.375e-009|RMSF=3.263e-005|Dipole=0.,0.,0.| Quadrupole=0.,0.,0.,0.,0.,0.|PG=TD [O(C1),4C3(H1)]||@ Not by the face shall a man be known, but by the mask. -- Karen Blixen Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 03 12:44:03 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\clara_ch4_optf_pop2.chk" ---------------- CH4 optimisation ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.433436519,-0.077399424,0. H,0,-0.0694584427,-1.1069245685,-0.0000008955 H,0,-0.0694390059,0.4373560178,0.8915911108 H,0,-0.0694404682,0.4373570518,-0.8915911108 H,0,-1.5254081592,-0.0773861971,0.0000008955 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.092 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.092 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.092 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.4712 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.4712 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.4712 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -120.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) 120.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -120.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,4) 120.0 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 -0.433437 -0.077399 0.000000 2 1 0 -0.069458 -1.106925 -0.000001 3 1 0 -0.069439 0.437356 0.891591 4 1 0 -0.069440 0.437357 -0.891591 5 1 0 -1.525408 -0.077386 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091972 0.000000 3 H 1.091972 1.783182 0.000000 4 H 1.091972 1.783182 1.783182 0.000000 5 H 1.091972 1.783182 1.783182 1.783182 0.000000 Stoichiometry CH4 Framework group TD[O(C),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 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 0.630450 0.630450 0.630450 3 1 0 -0.630450 -0.630450 0.630450 4 1 0 -0.630450 0.630450 -0.630450 5 1 0 0.630450 -0.630450 -0.630450 --------------------------------------------------------------------- Rotational constants (GHZ): 157.7032348 157.7032348 157.7032348 Standard basis: 6-31G(d,p) (6D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 8 symmetry adapted cartesian basis functions of B3 symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. There are 8 symmetry adapted basis functions of B3 symmetry. 35 basis functions, 56 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.4111305481 Hartrees. NAtoms= 5 NActive= 5 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= 35 RedAO= T EigKep= 2.33D-02 NBF= 11 8 8 8 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 11 8 8 8 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\1styearlab\clara_ch4_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 (A1) (A1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=1086739. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -40.5240140363 A.U. after 1 cycles NFock= 1 Conv=0.17D-09 -V/T= 2.0111 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 35 NBasis= 35 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 35 NOA= 5 NOB= 5 NVA= 30 NVB= 30 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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=11111 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=1062807. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.67D-15 1.11D-08 XBig12= 6.24D+00 1.44D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.67D-15 1.11D-08 XBig12= 9.94D-02 1.30D-01. 9 vectors produced by pass 2 Test12= 1.67D-15 1.11D-08 XBig12= 4.16D-04 9.12D-03. 9 vectors produced by pass 3 Test12= 1.67D-15 1.11D-08 XBig12= 4.29D-07 2.22D-04. 9 vectors produced by pass 4 Test12= 1.67D-15 1.11D-08 XBig12= 1.87D-10 5.20D-06. 4 vectors produced by pass 5 Test12= 1.67D-15 1.11D-08 XBig12= 5.88D-14 9.34D-08. InvSVY: IOpt=1 It= 1 EMax= 3.28D-16 Solved reduced A of dimension 49 with 9 vectors. Isotropic polarizability for W= 0.000000 12.68 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 (A1) (A1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.16707 -0.69041 -0.38831 -0.38831 -0.38831 Alpha virt. eigenvalues -- 0.11824 0.17677 0.17677 0.17677 0.52915 Alpha virt. eigenvalues -- 0.52915 0.52915 0.87437 0.87437 0.87437 Alpha virt. eigenvalues -- 0.92238 1.10031 1.36342 1.36342 2.04815 Alpha virt. eigenvalues -- 2.04815 2.04815 2.05174 2.05174 2.05174 Alpha virt. eigenvalues -- 2.62986 2.62986 2.62986 2.91127 2.91127 Alpha virt. eigenvalues -- 3.11530 3.42039 3.42039 3.42039 4.42254 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -10.16707 -0.69041 -0.38831 -0.38831 -0.38831 1 1 C 1S 0.99284 -0.19944 0.00000 0.00000 0.00000 2 2S 0.04955 0.38672 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.44276 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.44276 5 2PZ 0.00000 0.00000 0.44276 0.00000 0.00000 6 3S -0.01454 0.34427 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.20022 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.20022 9 3PZ 0.00000 0.00000 0.20022 0.00000 0.00000 10 4XX -0.00912 -0.00953 0.00000 0.00000 0.00000 11 4YY -0.00912 -0.00953 0.00000 0.00000 0.00000 12 4ZZ -0.00912 -0.00953 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.02285 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.02285 15 4YZ 0.00000 0.00000 0.00000 0.02285 0.00000 16 2 H 1S -0.00022 0.13785 0.17016 0.17016 0.17016 17 2S 0.00255 0.04545 0.15104 0.15104 0.15104 18 3PX 0.00010 -0.00758 -0.00523 0.00325 -0.00523 19 3PY 0.00010 -0.00758 -0.00523 -0.00523 0.00325 20 3PZ 0.00010 -0.00758 0.00325 -0.00523 -0.00523 21 3 H 1S -0.00022 0.13785 0.17016 -0.17016 -0.17016 22 2S 0.00255 0.04545 0.15104 -0.15104 -0.15104 23 3PX -0.00010 0.00758 0.00523 0.00325 -0.00523 24 3PY -0.00010 0.00758 0.00523 -0.00523 0.00325 25 3PZ 0.00010 -0.00758 0.00325 0.00523 0.00523 26 4 H 1S -0.00022 0.13785 -0.17016 -0.17016 0.17016 27 2S 0.00255 0.04545 -0.15104 -0.15104 0.15104 28 3PX -0.00010 0.00758 -0.00523 0.00325 0.00523 29 3PY 0.00010 -0.00758 0.00523 0.00523 0.00325 30 3PZ -0.00010 0.00758 0.00325 -0.00523 0.00523 31 5 H 1S -0.00022 0.13785 -0.17016 0.17016 -0.17016 32 2S 0.00255 0.04545 -0.15104 0.15104 -0.15104 33 3PX 0.00010 -0.00758 0.00523 0.00325 0.00523 34 3PY -0.00010 0.00758 -0.00523 0.00523 0.00325 35 3PZ -0.00010 0.00758 0.00325 0.00523 -0.00523 6 7 8 9 10 (A1)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.11824 0.17677 0.17677 0.17677 0.52915 1 1 C 1S -0.16322 0.00000 0.00000 0.00000 0.00000 2 2S 0.19765 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.38122 0.00000 4 2PY 0.00000 0.38122 0.00000 0.00000 -0.74586 5 2PZ 0.00000 0.00000 0.38122 0.00000 0.00000 6 3S 2.60834 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 1.34476 0.00000 8 3PY 0.00000 1.34476 0.00000 0.00000 1.45073 9 3PZ 0.00000 0.00000 1.34476 0.00000 0.00000 10 4XX -0.01697 0.00000 0.00000 0.00000 0.00000 11 4YY -0.01697 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.01697 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.02014 0.00000 0.00000 14 4XZ 0.00000 -0.02014 0.00000 0.00000 -0.07582 15 4YZ 0.00000 0.00000 0.00000 -0.02014 0.00000 16 2 H 1S -0.01780 -0.07280 -0.07280 -0.07280 -0.28550 17 2S -0.99072 -1.07455 -1.07455 -1.07455 -0.14317 18 3PX -0.00300 -0.00505 -0.00505 0.00648 0.00765 19 3PY -0.00300 0.00648 -0.00505 -0.00505 0.02776 20 3PZ -0.00300 -0.00505 0.00648 -0.00505 0.00765 21 3 H 1S -0.01780 0.07280 -0.07280 0.07280 0.28550 22 2S -0.99072 1.07455 -1.07455 1.07455 0.14317 23 3PX 0.00300 -0.00505 0.00505 0.00648 0.00765 24 3PY 0.00300 0.00648 0.00505 -0.00505 0.02776 25 3PZ -0.00300 0.00505 0.00648 0.00505 -0.00765 26 4 H 1S -0.01780 -0.07280 0.07280 0.07280 -0.28550 27 2S -0.99072 -1.07455 1.07455 1.07455 -0.14317 28 3PX 0.00300 0.00505 -0.00505 0.00648 -0.00765 29 3PY -0.00300 0.00648 0.00505 0.00505 0.02776 30 3PZ 0.00300 0.00505 0.00648 -0.00505 -0.00765 31 5 H 1S -0.01780 0.07280 0.07280 -0.07280 0.28550 32 2S -0.99072 1.07455 1.07455 -1.07455 0.14317 33 3PX 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0.00258 0.00345 0.00006 0.00003 0.00006 30 3PZ 0.00320 0.00167 -0.00024 -0.00006 -0.00009 31 5 H 1S -0.01991 -0.03888 0.00258 -0.00320 -0.00320 32 2S -0.03888 -0.04149 0.00345 -0.00167 -0.00167 33 3PX 0.00258 0.00345 0.00003 0.00006 0.00006 34 3PY 0.00320 0.00167 -0.00006 -0.00009 -0.00024 35 3PZ 0.00320 0.00167 -0.00006 -0.00024 -0.00009 21 22 23 24 25 21 3 H 1S 0.21174 22 2S 0.16674 0.14103 23 3PX 0.00455 0.00287 0.00025 24 3PY 0.00455 0.00287 0.00010 0.00025 25 3PZ -0.00455 -0.00287 -0.00010 -0.00010 0.00025 26 4 H 1S -0.01991 -0.03888 -0.00258 0.00320 -0.00320 27 2S -0.03888 -0.04149 -0.00345 0.00167 -0.00167 28 3PX -0.00258 -0.00345 0.00003 0.00006 -0.00006 29 3PY -0.00320 -0.00167 -0.00006 -0.00009 0.00024 30 3PZ 0.00320 0.00167 0.00006 0.00024 -0.00009 31 5 H 1S -0.01991 -0.03888 0.00320 -0.00258 -0.00320 32 2S -0.03888 -0.04149 0.00167 -0.00345 -0.00167 33 3PX -0.00320 -0.00167 -0.00009 -0.00006 0.00024 34 3PY -0.00258 -0.00345 0.00006 0.00003 -0.00006 35 3PZ 0.00320 0.00167 0.00024 0.00006 -0.00009 26 27 28 29 30 26 4 H 1S 0.21174 27 2S 0.16674 0.14103 28 3PX 0.00455 0.00287 0.00025 29 3PY -0.00455 -0.00287 -0.00010 0.00025 30 3PZ 0.00455 0.00287 0.00010 -0.00010 0.00025 31 5 H 1S -0.01991 -0.03888 0.00320 -0.00320 -0.00258 32 2S -0.03888 -0.04149 0.00167 -0.00167 -0.00345 33 3PX -0.00320 -0.00167 -0.00009 0.00024 -0.00006 34 3PY 0.00320 0.00167 0.00024 -0.00009 0.00006 35 3PZ -0.00258 -0.00345 0.00006 -0.00006 0.00003 31 32 33 34 35 31 5 H 1S 0.21174 32 2S 0.16674 0.14103 33 3PX -0.00455 -0.00287 0.00025 34 3PY 0.00455 0.00287 -0.00010 0.00025 35 3PZ 0.00455 0.00287 -0.00010 0.00010 0.00025 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05103 2 2S -0.01224 0.30402 3 2PX 0.00000 0.00000 0.39208 4 2PY 0.00000 0.00000 0.00000 0.39208 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39208 6 3S -0.03063 0.21512 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10102 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10102 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10102 10 4XX -0.00113 -0.00588 0.00000 0.00000 0.00000 11 4YY -0.00113 -0.00588 0.00000 0.00000 0.00000 12 4ZZ -0.00113 -0.00588 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 -0.00180 0.02904 0.03202 0.03202 0.03202 17 2S -0.00120 0.01683 0.02052 0.02052 0.02052 18 3PX -0.00008 0.00099 -0.00006 0.00079 0.00079 19 3PY -0.00008 0.00099 0.00079 -0.00006 0.00079 20 3PZ -0.00008 0.00099 0.00079 0.00079 -0.00006 21 3 H 1S -0.00180 0.02904 0.03202 0.03202 0.03202 22 2S -0.00120 0.01683 0.02052 0.02052 0.02052 23 3PX -0.00008 0.00099 -0.00006 0.00079 0.00079 24 3PY -0.00008 0.00099 0.00079 -0.00006 0.00079 25 3PZ -0.00008 0.00099 0.00079 0.00079 -0.00006 26 4 H 1S -0.00180 0.02904 0.03202 0.03202 0.03202 27 2S -0.00120 0.01683 0.02052 0.02052 0.02052 28 3PX -0.00008 0.00099 -0.00006 0.00079 0.00079 29 3PY -0.00008 0.00099 0.00079 -0.00006 0.00079 30 3PZ -0.00008 0.00099 0.00079 0.00079 -0.00006 31 5 H 1S -0.00180 0.02904 0.03202 0.03202 0.03202 32 2S -0.00120 0.01683 0.02052 0.02052 0.02052 33 3PX -0.00008 0.00099 -0.00006 0.00079 0.00079 34 3PY -0.00008 0.00099 0.00079 -0.00006 0.00079 35 3PZ -0.00008 0.00099 0.00079 0.00079 -0.00006 6 7 8 9 10 6 3S 0.23747 7 3PX 0.00000 0.08018 8 3PY 0.00000 0.00000 0.08018 9 3PZ 0.00000 0.00000 0.00000 0.08018 10 4XX -0.00397 0.00000 0.00000 0.00000 0.00035 11 4YY -0.00397 0.00000 0.00000 0.00000 0.00012 12 4ZZ -0.00397 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 0.03571 0.02026 0.02026 0.02026 -0.00060 17 2S 0.02197 0.02036 0.02036 0.02036 -0.00034 18 3PX 0.00052 0.00016 0.00018 0.00018 0.00000 19 3PY 0.00052 0.00018 0.00016 0.00018 -0.00003 20 3PZ 0.00052 0.00018 0.00018 0.00016 -0.00003 21 3 H 1S 0.03571 0.02026 0.02026 0.02026 -0.00060 22 2S 0.02197 0.02036 0.02036 0.02036 -0.00034 23 3PX 0.00052 0.00016 0.00018 0.00018 0.00000 24 3PY 0.00052 0.00018 0.00016 0.00018 -0.00003 25 3PZ 0.00052 0.00018 0.00018 0.00016 -0.00003 26 4 H 1S 0.03571 0.02026 0.02026 0.02026 -0.00060 27 2S 0.02197 0.02036 0.02036 0.02036 -0.00034 28 3PX 0.00052 0.00016 0.00018 0.00018 0.00000 29 3PY 0.00052 0.00018 0.00016 0.00018 -0.00003 30 3PZ 0.00052 0.00018 0.00018 0.00016 -0.00003 31 5 H 1S 0.03571 0.02026 0.02026 0.02026 -0.00060 32 2S 0.02197 0.02036 0.02036 0.02036 -0.00034 33 3PX 0.00052 0.00016 0.00018 0.00018 0.00000 34 3PY 0.00052 0.00018 0.00016 0.00018 -0.00003 35 3PZ 0.00052 0.00018 0.00018 0.00016 -0.00003 11 12 13 14 15 11 4YY 0.00035 12 4ZZ 0.00012 0.00035 13 4XY 0.00000 0.00000 0.00104 14 4XZ 0.00000 0.00000 0.00000 0.00104 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00104 16 2 H 1S -0.00060 -0.00060 0.00152 0.00152 0.00152 17 2S -0.00034 -0.00034 0.00032 0.00032 0.00032 18 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00003 19 3PY 0.00000 -0.00003 0.00001 -0.00003 0.00001 20 3PZ -0.00003 0.00000 -0.00003 0.00001 0.00001 21 3 H 1S -0.00060 -0.00060 0.00152 0.00152 0.00152 22 2S -0.00034 -0.00034 0.00032 0.00032 0.00032 23 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00003 24 3PY 0.00000 -0.00003 0.00001 -0.00003 0.00001 25 3PZ -0.00003 0.00000 -0.00003 0.00001 0.00001 26 4 H 1S -0.00060 -0.00060 0.00152 0.00152 0.00152 27 2S -0.00034 -0.00034 0.00032 0.00032 0.00032 28 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00003 29 3PY 0.00000 -0.00003 0.00001 -0.00003 0.00001 30 3PZ -0.00003 0.00000 -0.00003 0.00001 0.00001 31 5 H 1S -0.00060 -0.00060 0.00152 0.00152 0.00152 32 2S -0.00034 -0.00034 0.00032 0.00032 0.00032 33 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00003 34 3PY 0.00000 -0.00003 0.00001 -0.00003 0.00001 35 3PZ -0.00003 0.00000 -0.00003 0.00001 0.00001 16 17 18 19 20 16 2 H 1S 0.21174 17 2S 0.10976 0.14103 18 3PX 0.00000 0.00000 0.00025 19 3PY 0.00000 0.00000 0.00000 0.00025 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00025 21 3 H 1S -0.00036 -0.00577 0.00005 0.00005 0.00000 22 2S -0.00577 -0.01660 0.00012 0.00012 0.00000 23 3PX 0.00005 0.00012 0.00000 0.00000 0.00000 24 3PY 0.00005 0.00012 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00036 -0.00577 0.00005 0.00000 0.00005 27 2S -0.00577 -0.01660 0.00012 0.00000 0.00012 28 3PX 0.00005 0.00012 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00005 0.00012 0.00000 0.00000 0.00000 31 5 H 1S -0.00036 -0.00577 0.00000 0.00005 0.00005 32 2S -0.00577 -0.01660 0.00000 0.00012 0.00012 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00005 0.00012 0.00000 0.00000 0.00000 35 3PZ 0.00005 0.00012 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21174 22 2S 0.10976 0.14103 23 3PX 0.00000 0.00000 0.00025 24 3PY 0.00000 0.00000 0.00000 0.00025 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00025 26 4 H 1S -0.00036 -0.00577 0.00000 0.00005 0.00005 27 2S -0.00577 -0.01660 0.00000 0.00012 0.00012 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00005 0.00012 0.00000 0.00000 0.00000 30 3PZ 0.00005 0.00012 0.00000 0.00000 0.00000 31 5 H 1S -0.00036 -0.00577 0.00005 0.00000 0.00005 32 2S -0.00577 -0.01660 0.00012 0.00000 0.00012 33 3PX 0.00005 0.00012 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00005 0.00012 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21174 27 2S 0.10976 0.14103 28 3PX 0.00000 0.00000 0.00025 29 3PY 0.00000 0.00000 0.00000 0.00025 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00025 31 5 H 1S -0.00036 -0.00577 0.00005 0.00005 0.00000 32 2S -0.00577 -0.01660 0.00012 0.00012 0.00000 33 3PX 0.00005 0.00012 0.00000 0.00000 0.00000 34 3PY 0.00005 0.00012 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 H 1S 0.21174 32 2S 0.10976 0.14103 33 3PX 0.00000 0.00000 0.00025 34 3PY 0.00000 0.00000 0.00000 0.00025 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00025 Gross orbital populations: 1 1 1 C 1S 1.99175 2 2S 0.68458 3 2PX 0.70937 4 2PY 0.70937 5 2PZ 0.70937 6 3S 0.64705 7 3PX 0.34569 8 3PY 0.34569 9 3PZ 0.34569 10 4XX -0.01441 11 4YY -0.01441 12 4ZZ -0.01441 13 4XY 0.00837 14 4XZ 0.00837 15 4YZ 0.00837 16 2 H 1S 0.52592 17 2S 0.34454 18 3PX 0.00398 19 3PY 0.00398 20 3PZ 0.00398 21 3 H 1S 0.52592 22 2S 0.34454 23 3PX 0.00398 24 3PY 0.00398 25 3PZ 0.00398 26 4 H 1S 0.52592 27 2S 0.34454 28 3PX 0.00398 29 3PY 0.00398 30 3PZ 0.00398 31 5 H 1S 0.52592 32 2S 0.34454 33 3PX 0.00398 34 3PY 0.00398 35 3PZ 0.00398 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.898940 0.392875 0.392875 0.392875 0.392875 2 H 0.392875 0.573031 -0.027839 -0.027839 -0.027839 3 H 0.392875 -0.027839 0.573031 -0.027839 -0.027839 4 H 0.392875 -0.027839 -0.027839 0.573031 -0.027839 5 H 0.392875 -0.027839 -0.027839 -0.027839 0.573031 Mulliken charges: 1 1 C -0.470439 2 H 0.117610 3 H 0.117610 4 H 0.117610 5 H 0.117610 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 APT charges: 1 1 C 0.004573 2 H -0.001143 3 H -0.001143 4 H -0.001143 5 H -0.001143 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 Electronic spatial extent (au): = 35.4245 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.2459 YY= -8.2459 ZZ= -8.2459 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6580 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.8475 YYYY= -15.8475 ZZZZ= -15.8475 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.8278 XXZZ= -4.8278 YYZZ= -4.8278 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.341113054807D+01 E-N=-1.198811597622D+02 KE= 4.007846179260D+01 Symmetry A KE= 3.431218194439D+01 Symmetry B1 KE= 1.922093282739D+00 Symmetry B2 KE= 1.922093282739D+00 Symmetry B3 KE= 1.922093282739D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.167073 15.881317 2 (A1)--O -0.690407 1.274774 3 (T2)--O -0.388309 0.961047 4 (T2)--O -0.388309 0.961047 5 (T2)--O -0.388309 0.961047 6 (A1)--V 0.118238 0.970927 7 (T2)--V 0.176770 0.844411 8 (T2)--V 0.176770 0.844411 9 (T2)--V 0.176770 0.844411 10 (T2)--V 0.529149 1.563980 11 (T2)--V 0.529149 1.563980 12 (T2)--V 0.529149 1.563980 13 (T2)--V 0.874374 2.434451 14 (T2)--V 0.874374 2.434451 15 (T2)--V 0.874374 2.434451 16 (A1)--V 0.922379 2.687384 17 (A1)--V 1.100305 1.880050 18 (E)--V 1.363421 2.345920 19 (E)--V 1.363421 2.345920 20 (T1)--V 2.048147 2.834402 21 (T1)--V 2.048147 2.834402 22 (T1)--V 2.048147 2.834402 23 (T2)--V 2.051739 3.140585 24 (T2)--V 2.051739 3.140585 25 (T2)--V 2.051739 3.140585 26 (T2)--V 2.629859 3.516388 27 (T2)--V 2.629859 3.516388 28 (T2)--V 2.629859 3.516388 29 (E)--V 2.911270 3.895716 30 (E)--V 2.911270 3.895716 31 (A1)--V 3.115303 4.750288 32 (T2)--V 3.420390 5.072222 33 (T2)--V 3.420390 5.072222 34 (T2)--V 3.420390 5.072222 35 (A1)--V 4.422538 9.864809 Total kinetic energy from orbitals= 4.007846179260D+01 Exact polarizability: 12.683 0.000 12.683 0.000 0.000 12.683 Approx polarizability: 15.221 0.000 15.221 0.000 0.000 15.221 ******************************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: CH4 optimisation Storage needed: 3899 in NPA, 5045 in NBO ( 268435281 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99962 -10.04523 2 C 1 S Val( 2S) 1.17975 -0.27517 3 C 1 S Ryd( 3S) 0.00000 1.11103 4 C 1 S Ryd( 4S) 0.00000 4.30431 5 C 1 px Val( 2p) 1.24958 -0.07586 6 C 1 px Ryd( 3p) 0.00000 0.56253 7 C 1 py Val( 2p) 1.24958 -0.07586 8 C 1 py Ryd( 3p) 0.00000 0.56253 9 C 1 pz Val( 2p) 1.24958 -0.07586 10 C 1 pz Ryd( 3p) 0.00000 0.56253 11 C 1 dxy Ryd( 3d) 0.00079 2.54551 12 C 1 dxz Ryd( 3d) 0.00079 2.54551 13 C 1 dyz Ryd( 3d) 0.00079 2.54551 14 C 1 dx2y2 Ryd( 3d) 0.00000 2.00282 15 C 1 dz2 Ryd( 3d) 0.00000 2.00282 16 H 2 S Val( 1S) 0.76654 0.09049 17 H 2 S Ryd( 2S) 0.00035 0.63997 18 H 2 px Ryd( 2p) 0.00016 2.52317 19 H 2 py Ryd( 2p) 0.00016 2.52317 20 H 2 pz Ryd( 2p) 0.00016 2.52317 21 H 3 S Val( 1S) 0.76654 0.09049 22 H 3 S Ryd( 2S) 0.00035 0.63997 23 H 3 px Ryd( 2p) 0.00016 2.52317 24 H 3 py Ryd( 2p) 0.00016 2.52317 25 H 3 pz Ryd( 2p) 0.00016 2.52317 26 H 4 S Val( 1S) 0.76654 0.09049 27 H 4 S Ryd( 2S) 0.00035 0.63997 28 H 4 px Ryd( 2p) 0.00016 2.52317 29 H 4 py Ryd( 2p) 0.00016 2.52317 30 H 4 pz Ryd( 2p) 0.00016 2.52317 31 H 5 S Val( 1S) 0.76654 0.09049 32 H 5 S Ryd( 2S) 0.00035 0.63997 33 H 5 px Ryd( 2p) 0.00016 2.52317 34 H 5 py Ryd( 2p) 0.00016 2.52317 35 H 5 pz Ryd( 2p) 0.00016 2.52317 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.93048 1.99962 4.92850 0.00237 6.93048 H 2 0.23262 0.00000 0.76654 0.00084 0.76738 H 3 0.23262 0.00000 0.76654 0.00084 0.76738 H 4 0.23262 0.00000 0.76654 0.00084 0.76738 H 5 0.23262 0.00000 0.76654 0.00084 0.76738 ======================================================================= * Total * 0.00000 1.99962 7.99466 0.00572 10.00000 Natural Population -------------------------------------------------------- Core 1.99962 ( 99.9810% of 2) Valence 7.99466 ( 99.9333% of 8) Natural Minimal Basis 9.99428 ( 99.9428% of 10) Natural Rydberg Basis 0.00572 ( 0.0572% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.18)2p( 3.75) H 2 1S( 0.77) H 3 1S( 0.77) H 4 1S( 0.77) H 5 1S( 0.77) 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 9.99602 0.00398 1 4 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99962 ( 99.981% of 2) Valence Lewis 7.99640 ( 99.955% of 8) ================== ============================ Total Lewis 9.99602 ( 99.960% of 10) ----------------------------------------------------- Valence non-Lewis 0.00195 ( 0.019% of 10) Rydberg non-Lewis 0.00203 ( 0.020% of 10) ================== ============================ Total non-Lewis 0.00398 ( 0.040% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99910) BD ( 1) C 1 - H 2 ( 61.65%) 0.7852* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0001 0.5000 0.0000 0.0000 0.4998 0.0000 0.4998 0.0000 0.4998 0.0000 0.0126 0.0126 0.0126 0.0000 0.0000 ( 38.35%) 0.6192* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0007 -0.0120 -0.0120 -0.0120 2. (1.99910) BD ( 1) C 1 - H 3 ( 61.65%) 0.7852* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0001 0.5000 0.0000 0.0000 -0.4998 0.0000 -0.4998 0.0000 0.4998 0.0000 0.0126 -0.0126 -0.0126 0.0000 0.0000 ( 38.35%) 0.6192* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0007 0.0120 0.0120 -0.0120 3. (1.99910) BD ( 1) C 1 - H 4 ( 61.65%) 0.7852* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0001 0.5000 0.0000 0.0000 -0.4998 0.0000 0.4998 0.0000 -0.4998 0.0000 -0.0126 0.0126 -0.0126 0.0000 0.0000 ( 38.35%) 0.6192* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0007 0.0120 -0.0120 0.0120 4. (1.99910) BD ( 1) C 1 - H 5 ( 61.65%) 0.7852* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0001 0.5000 0.0000 0.0000 0.4998 0.0000 -0.4998 0.0000 -0.4998 0.0000 -0.0126 -0.0126 0.0126 0.0000 0.0000 ( 38.35%) 0.6192* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0007 -0.0120 0.0120 0.0120 5. (1.99962) CR ( 1) C 1 s(100.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.00000) RY*( 1) C 1 s(100.00%) 7. (0.00000) RY*( 2) C 1 s(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( 0.06%)d99.99( 99.94%) 12. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 13. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 14. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*(10) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00035) RY*( 1) H 2 s( 99.48%)p 0.01( 0.52%) -0.0008 0.9974 -0.0415 -0.0415 -0.0415 17. (0.00008) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 18. (0.00008) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*( 4) H 2 s( 0.56%)p99.99( 99.44%) 20. (0.00035) RY*( 1) H 3 s( 99.48%)p 0.01( 0.52%) -0.0008 0.9974 0.0415 0.0415 -0.0415 21. (0.00008) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 22. (0.00008) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*( 4) H 3 s( 0.56%)p99.99( 99.44%) 24. (0.00035) RY*( 1) H 4 s( 99.48%)p 0.01( 0.52%) -0.0008 0.9974 0.0415 -0.0415 0.0415 25. (0.00008) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 26. (0.00008) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 4) H 4 s( 0.56%)p99.99( 99.44%) 28. (0.00035) RY*( 1) H 5 s( 99.48%)p 0.01( 0.52%) -0.0008 0.9974 -0.0415 0.0415 0.0415 29. (0.00008) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 30. (0.00008) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY*( 4) H 5 s( 0.56%)p99.99( 99.44%) 32. (0.00049) BD*( 1) C 1 - H 2 ( 38.35%) 0.6192* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) -0.0001 -0.5000 0.0000 0.0000 -0.4998 0.0000 -0.4998 0.0000 -0.4998 0.0000 -0.0126 -0.0126 -0.0126 0.0000 0.0000 ( 61.65%) -0.7852* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0007 0.0120 0.0120 0.0120 33. (0.00049) BD*( 1) C 1 - H 3 ( 38.35%) 0.6192* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) -0.0001 -0.5000 0.0000 0.0000 0.4998 0.0000 0.4998 0.0000 -0.4998 0.0000 -0.0126 0.0126 0.0126 0.0000 0.0000 ( 61.65%) -0.7852* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0007 -0.0120 -0.0120 0.0120 34. (0.00049) BD*( 1) C 1 - H 4 ( 38.35%) 0.6192* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) -0.0001 -0.5000 0.0000 0.0000 0.4998 0.0000 -0.4998 0.0000 0.4998 0.0000 0.0126 -0.0126 0.0126 0.0000 0.0000 ( 61.65%) -0.7852* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0007 -0.0120 0.0120 -0.0120 35. (0.00049) BD*( 1) C 1 - H 5 ( 38.35%) 0.6192* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) -0.0001 -0.5000 0.0000 0.0000 -0.4998 0.0000 0.4998 0.0000 0.4998 0.0000 0.0126 0.0126 -0.0126 0.0000 0.0000 ( 61.65%) -0.7852* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0007 0.0120 -0.0120 -0.0120 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 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH4) 1. BD ( 1) C 1 - H 2 1.99910 -0.49319 2. BD ( 1) C 1 - H 3 1.99910 -0.49319 3. BD ( 1) C 1 - H 4 1.99910 -0.49319 4. BD ( 1) C 1 - H 5 1.99910 -0.49319 5. CR ( 1) C 1 1.99962 -10.04494 6. RY*( 1) C 1 0.00000 1.11103 7. RY*( 2) C 1 0.00000 4.30431 8. RY*( 3) C 1 0.00000 0.56253 9. RY*( 4) C 1 0.00000 0.56253 10. RY*( 5) C 1 0.00000 0.56253 11. RY*( 6) C 1 0.00000 2.53961 12. RY*( 7) C 1 0.00000 2.53961 13. RY*( 8) C 1 0.00000 2.53961 14. RY*( 9) C 1 0.00000 2.00282 15. RY*( 10) C 1 0.00000 2.00282 16. RY*( 1) H 2 0.00035 0.66841 17. RY*( 2) H 2 0.00008 2.27548 18. RY*( 3) H 2 0.00008 2.27548 19. RY*( 4) H 2 0.00000 2.98634 20. RY*( 1) H 3 0.00035 0.66841 21. RY*( 2) H 3 0.00008 2.27548 22. RY*( 3) H 3 0.00008 2.27548 23. RY*( 4) H 3 0.00000 2.98634 24. RY*( 1) H 4 0.00035 0.66841 25. RY*( 2) H 4 0.00008 2.27548 26. RY*( 3) H 4 0.00008 2.27548 27. RY*( 4) H 4 0.00000 2.98634 28. RY*( 1) H 5 0.00035 0.66841 29. RY*( 2) H 5 0.00008 2.27548 30. RY*( 3) H 5 0.00008 2.27548 31. RY*( 4) H 5 0.00000 2.98634 32. BD*( 1) C 1 - H 2 0.00049 0.46613 33. BD*( 1) C 1 - H 3 0.00049 0.46613 34. BD*( 1) C 1 - H 4 0.00049 0.46613 35. BD*( 1) C 1 - H 5 0.00049 0.46613 ------------------------------- Total Lewis 9.99602 ( 99.9602%) Valence non-Lewis 0.00195 ( 0.0195%) Rydberg non-Lewis 0.00203 ( 0.0203%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0004 0.0008 0.0013 28.8709 28.8709 28.8709 Low frequencies --- 1356.2043 1356.2043 1356.2043 Diagonal vibrational polarizability: 0.2744883 0.2744883 0.2744883 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 T2 T2 T2 Frequencies -- 1356.2043 1356.2043 1356.2043 Red. masses -- 1.1789 1.1789 1.1789 Frc consts -- 1.2775 1.2775 1.2775 IR Inten -- 14.1008 14.1008 14.1008 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 0.08 0.00 -0.08 0.09 0.12 0.00 0.00 2 1 0.31 -0.11 -0.06 0.02 0.42 -0.43 -0.39 0.24 0.24 3 1 0.00 -0.42 -0.43 -0.33 0.07 -0.12 -0.37 0.25 -0.21 4 1 -0.04 -0.44 -0.41 0.33 0.07 -0.12 -0.37 -0.21 0.25 5 1 -0.35 -0.13 -0.08 -0.02 0.42 -0.43 -0.35 -0.23 -0.23 4 5 6 E E A1 Frequencies -- 1578.5779 1578.5779 3046.4628 Red. masses -- 1.0078 1.0078 1.0078 Frc consts -- 1.4797 1.4797 5.5110 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.41 -0.23 -0.18 -0.03 -0.34 0.37 -0.29 -0.29 -0.29 3 1 -0.41 0.23 -0.18 0.03 0.34 0.37 0.29 0.29 -0.29 4 1 -0.41 -0.23 0.18 0.03 -0.34 -0.37 0.29 -0.29 0.29 5 1 0.41 0.23 0.18 -0.03 0.34 -0.37 -0.29 0.29 0.29 7 8 9 T2 T2 T2 Frequencies -- 3162.3267 3162.3267 3162.3267 Red. masses -- 1.1018 1.1018 1.1018 Frc consts -- 6.4916 6.4916 6.4916 IR Inten -- 25.3343 25.3343 25.3343 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.05 0.00 -0.05 -0.08 0.09 0.00 0.00 2 1 0.08 0.06 0.09 0.40 0.39 0.39 -0.28 -0.30 -0.30 3 1 0.41 0.39 -0.40 -0.09 -0.10 0.07 -0.28 -0.29 0.29 4 1 -0.41 0.39 -0.40 0.07 -0.08 0.06 -0.27 0.29 -0.29 5 1 -0.08 0.07 0.09 -0.41 0.40 0.40 -0.27 0.28 0.28 ------------------- - 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 Atom 5 has atomic number 1 and mass 1.00783 Molecular mass: 16.03130 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 11.44391 11.44391 11.44391 X 0.05713 0.42171 0.90493 Y 0.98631 0.11660 -0.11660 Z -0.15468 0.89920 -0.40928 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 7.56855 7.56855 7.56855 Rotational constants (GHZ): 157.70323 157.70323 157.70323 Zero-point vibrational energy 118186.3 (Joules/Mol) 28.24721 (Kcal/Mol) Vibrational temperatures: 1951.27 1951.27 1951.27 2271.22 2271.22 (Kelvin) 4383.17 4549.88 4549.88 4549.88 Zero-point correction= 0.045015 (Hartree/Particle) Thermal correction to Energy= 0.047881 Thermal correction to Enthalpy= 0.048825 Thermal correction to Gibbs Free Energy= 0.027695 Sum of electronic and zero-point Energies= -40.478999 Sum of electronic and thermal Energies= -40.476133 Sum of electronic and thermal Enthalpies= -40.475189 Sum of electronic and thermal Free Energies= -40.496319 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 30.046 6.444 44.473 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.261 Rotational 0.889 2.981 10.130 Vibrational 28.268 0.482 0.082 Q Log10(Q) Ln(Q) Total Bot 0.182563D-12 -12.738587 -29.331682 Total V=0 0.926269D+08 7.966737 18.344091 Vib (Bot) 0.198142D-20 -20.703022 -47.670471 Vib (V=0) 0.100532D+01 0.002302 0.005301 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.252295D+07 6.401908 14.740939 Rotational 0.365197D+02 1.562527 3.597851 ***** 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 -0.000021062 0.000059576 0.000000000 3 1 -0.000021063 -0.000029787 -0.000051594 4 1 -0.000021063 -0.000029787 0.000051594 5 1 0.000063189 -0.000000001 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063189 RMS 0.000032631 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000063189 RMS 0.000033776 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 R4 A1 R1 0.34822 R2 0.00192 0.34822 R3 0.00192 0.00192 0.34822 R4 0.00192 0.00192 0.00192 0.34822 A1 0.00190 0.00190 -0.00120 -0.00261 0.01998 A2 0.00298 -0.00077 0.00332 -0.00553 -0.00888 A3 0.00583 -0.00468 -0.00518 0.00403 -0.01325 A4 -0.00077 0.00298 0.00332 -0.00553 -0.00888 A5 -0.00468 0.00583 -0.00518 0.00403 -0.01325 A6 -0.00527 -0.00527 0.00491 0.00562 0.02428 D1 -0.00369 -0.00369 -0.00260 0.00998 -0.01360 D2 0.00304 0.00304 -0.00781 0.00173 0.00825 D3 -0.00400 0.00703 -0.00390 0.00087 0.00412 D4 -0.00703 0.00400 0.00390 -0.00087 -0.00412 A2 A3 A4 A5 A6 A2 0.03766 A3 -0.02290 0.07358 A4 -0.00212 0.02519 0.03766 A5 0.02519 -0.03570 -0.02290 0.07358 A6 -0.02895 -0.02692 -0.02895 -0.02692 0.08747 D1 -0.01089 0.01483 -0.01089 0.01483 0.00572 D2 -0.00947 0.00697 -0.00947 0.00697 -0.00324 D3 -0.01438 -0.00053 0.00490 0.00750 -0.00162 D4 -0.00490 -0.00750 0.01438 0.00053 0.00162 D1 D2 D3 D4 D1 0.02999 D2 0.00150 0.01864 D3 0.00075 0.00932 0.01893 D4 -0.00075 -0.00932 0.00961 0.01893 ITU= 0 Eigenvalues --- 0.03825 0.04309 0.06546 0.13309 0.13363 Eigenvalues --- 0.34718 0.34719 0.34746 0.35397 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.20D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06353 -0.00006 0.00000 -0.00018 -0.00018 2.06335 R2 2.06353 -0.00006 0.00000 -0.00018 -0.00018 2.06335 R3 2.06353 -0.00006 0.00000 -0.00018 -0.00018 2.06335 R4 2.06353 -0.00006 0.00000 -0.00018 -0.00018 2.06335 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000179 0.001800 YES RMS Displacement 0.000095 0.001200 YES Predicted change in Energy=-2.256037D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.092 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.092 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.092 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -120.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -120.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-116|Freq|RB3LYP|6-31G(d,p)|C1H4|CJC415|03-M ar-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||CH4 optimisation||0,1|C,-0.433436519,-0.077399424,0.|H,-0 .0694584427,-1.1069245685,-0.0000008955|H,-0.0694390059,0.4373560178,0 .8915911108|H,-0.0694404682,0.4373570518,-0.8915911108|H,-1.5254081592 ,-0.0773861971,0.0000008955||Version=EM64W-G09RevD.01|State=1-A1|HF=-4 0.524014|RMSD=1.687e-010|RMSF=3.263e-005|ZeroPoint=0.0450148|Thermal=0 .0478811|Dipole=0.,0.,0.|DipoleDeriv=0.0045729,0.,0.,0.,0.0045729,0.,0 .,0.,0.0045729,0.046445,0.0672956,0.,0.0672956,-0.1201114,-0.0000002,0 .,-0.0000002,0.0702367,0.0464425,-0.0336491,-0.0582826,-0.0336491,0.02 2651,-0.0824217,-0.0582826,-0.0824217,-0.0725232,0.0464427,-0.0336491, 0.0582824,-0.0336491,0.0226508,0.0824218,0.0582824,0.0824218,-0.072523 2,-0.1439031,0.0000026,0.0000002,0.0000026,0.0702367,0.,0.0000002,0.,0 .0702367|Polar=12.6826169,0.,12.6826169,0.,0.,12.6826169|PG=TD [O(C1), 4C3(H1)]|NImag=0||0.55501326,0.,0.55501326,0.,0.,0.55501326,-0.0774552 7,0.08668296,0.00000008,0.07936659,0.08668296,-0.29199527,-0.00000021, -0.09505073,0.31461680,0.00000008,-0.00000021,-0.04680940,-0.00000008, 0.00000023,0.04576238,-0.07745854,-0.04334319,-0.07507333,0.00330747,0 .00467456,0.01099639,0.07937018,-0.04334319,-0.10810417,-0.10616667,-0 .01186102,-0.01254644,-0.02558842,0.04752724,0.11297412,-0.07507333,-0 .10616667,-0.23069723,0.00144990,0.00141415,0.00141036,0.08232039,0.11 641527,0.24740147,-0.07745830,-0.04334311,0.07507303,0.00330745,0.0046 7457,-0.01099639,0.00330772,0.00718612,-0.00954699,0.07936991,-0.04334 311,-0.10810442,0.10616689,-0.01186097,-0.01254647,0.02558842,0.007186 09,0.00838867,-0.01350111,0.04752715,0.11297439,0.07507303,0.10616689, -0.23069723,-0.00144991,-0.00141417,0.00141041,0.00954696,0.01350113,- 0.01952501,-0.08232006,-0.11641550,0.24740147,-0.32264115,0.00000334,0 .00000023,-0.00852624,-0.00098137,0.,-0.00852683,0.00049085,0.00085003 ,-0.00852679,0.00049084,-0.00085002,0.34822101,0.00000334,-0.04680940, 0.,0.03208976,0.00247139,-0.00000002,-0.01604470,-0.00071219,0.0018383 6,-0.01604474,-0.00071218,-0.00183834,-0.00000366,0.04576238,0.0000002 3,0.,-0.04680940,0.00000002,0.,-0.00177375,-0.02779041,0.00183870,0.00 141041,0.02779041,-0.00183870,0.00141036,-0.00000025,0.,0.04576238||0. ,0.,0.,0.00002106,-0.00005958,0.,0.00002106,0.00002979,0.00005159,0.00 002106,0.00002979,-0.00005159,-0.00006319,0.,0.|||@ Not by the face shall a man be known, but by the mask. -- Karen Blixen Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 03 12:44:12 2016.