Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/pg1910/Desktop/Y3CP w2/Ene/Gau-5527.inp" -scrdir="/Users/pg1910/Desktop/Y3CP w2/Ene/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 5551. 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: EM64M-G09RevD.01 24-Apr-2013 12-Feb-2014 ****************************************** %chk=PG_ENE_OP_EN.chk ------------------------------------------------- # b3lyp/6-31g(d) pop=(nbo,full) geom=connectivity ------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.66547 0. 0. C 0.66547 0. 0. H -1.23957 -0.92358 -0.00001 H -1.23957 0.92358 0.00002 H 1.23957 0.92358 0.00001 H 1.23957 -0.92358 -0.00002 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665468 0.000000 0.000004 2 6 0 0.665468 0.000000 -0.000003 3 1 0 -1.239574 -0.923579 -0.000011 4 1 0 -1.239574 0.923579 0.000022 5 1 0 1.239574 0.923579 0.000010 6 1 0 1.239574 -0.923579 -0.000024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330936 0.000000 3 H 1.087472 2.117117 0.000000 4 H 1.087472 2.117117 1.847158 0.000000 5 H 2.117117 1.087472 3.091629 2.479148 0.000000 6 H 2.117117 1.087472 2.479148 3.091629 1.847158 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665468 0.000000 -0.000004 2 6 0 0.665468 0.000000 0.000003 3 1 0 -1.239574 0.923579 0.000011 4 1 0 -1.239574 -0.923579 -0.000022 5 1 0 1.239574 -0.923579 -0.000010 6 1 0 1.239574 0.923579 0.000024 --------------------------------------------------------------------- Rotational constants (GHZ): 146.9683987 30.0416478 24.9430637 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3332513218 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 7.64D-03 NBF= 38 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 38 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=1158825. 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) = -78.5874583002 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0105 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18427 -10.18338 -0.75474 -0.57734 -0.46467 Alpha occ. eigenvalues -- -0.41641 -0.35321 -0.26663 Alpha virt. eigenvalues -- 0.01879 0.12237 0.14025 0.15756 0.24406 Alpha virt. eigenvalues -- 0.33237 0.48035 0.54846 0.56855 0.63727 Alpha virt. eigenvalues -- 0.65524 0.69903 0.84749 0.87219 0.93172 Alpha virt. eigenvalues -- 0.94111 1.10573 1.21576 1.46274 1.54518 Alpha virt. eigenvalues -- 1.83289 1.89028 1.98792 2.08825 2.28542 Alpha virt. eigenvalues -- 2.38624 2.70149 2.70532 4.09689 4.24635 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18427 -10.18338 -0.75474 -0.57734 -0.46467 1 1 C 1S 0.70178 0.70213 -0.16040 -0.12309 0.00000 2 2S 0.03439 0.03519 0.31007 0.24747 0.00000 3 2PX -0.00030 0.00031 0.10010 -0.17205 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.33106 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 6 3S -0.00603 -0.01243 0.23280 0.23092 0.00000 7 3PX 0.00072 -0.00202 0.00434 -0.06984 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.12105 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00669 -0.00628 0.00799 -0.00816 0.00000 11 4YY -0.00683 -0.00655 -0.00013 0.01348 0.00000 12 4ZZ -0.00701 -0.00682 -0.01673 -0.01134 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.00611 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.70178 -0.70213 -0.16040 0.12309 0.00000 17 2S 0.03439 -0.03519 0.31007 -0.24747 0.00000 18 2PX 0.00030 0.00031 -0.10010 -0.17205 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.33106 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 21 3S -0.00603 0.01243 0.23280 -0.23092 0.00000 22 3PX -0.00072 -0.00202 -0.00434 -0.06984 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.12105 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00669 0.00628 0.00799 0.00816 0.00000 26 4YY -0.00683 0.00655 -0.00013 -0.01348 0.00000 27 4ZZ -0.00701 0.00682 -0.01673 0.01134 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00611 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00029 -0.00018 0.08436 0.14590 0.15527 32 2S 0.00156 0.00155 0.01784 0.06587 0.11200 33 4 H 1S -0.00029 -0.00018 0.08436 0.14590 -0.15527 34 2S 0.00156 0.00155 0.01784 0.06587 -0.11200 35 5 H 1S -0.00029 0.00018 0.08436 -0.14590 -0.15527 36 2S 0.00156 -0.00155 0.01784 -0.06587 -0.11200 37 6 H 1S -0.00029 0.00018 0.08436 -0.14590 0.15527 38 2S 0.00156 -0.00155 0.01784 -0.06587 0.11200 6 7 8 9 10 O O O V V Eigenvalues -- -0.41641 -0.35321 -0.26663 0.01879 0.12237 1 1 C 1S -0.01468 0.00000 0.00000 0.00000 -0.08176 2 2S 0.03267 0.00000 0.00000 0.00000 0.12703 3 2PX 0.41413 0.00000 0.00000 0.00000 -0.18339 4 2PY 0.00000 0.30951 -0.00001 -0.00001 0.00000 5 2PZ 0.00000 0.00001 0.40144 0.41898 0.00000 6 3S 0.00325 0.00000 0.00000 0.00000 1.38074 7 3PX 0.14155 0.00000 0.00000 0.00000 -0.59136 8 3PY 0.00000 0.11678 -0.00001 -0.00001 0.00000 9 3PZ 0.00000 0.00000 0.28454 0.63213 0.00000 10 4XX 0.00544 0.00000 0.00000 0.00000 0.00443 11 4YY -0.01905 0.00000 0.00000 0.00000 -0.01388 12 4ZZ -0.00049 0.00000 0.00000 0.00000 -0.00351 13 4XY 0.00000 -0.03058 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.01611 -0.02506 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.01468 0.00000 0.00000 0.00000 -0.08176 17 2S 0.03267 0.00000 0.00000 0.00000 0.12703 18 2PX -0.41413 0.00000 0.00000 0.00000 0.18339 19 2PY 0.00000 -0.30951 -0.00001 0.00001 0.00000 20 2PZ 0.00000 -0.00001 0.40144 -0.41898 0.00000 21 3S 0.00325 0.00000 0.00000 0.00000 1.38074 22 3PX -0.14155 0.00000 0.00000 0.00000 0.59136 23 3PY 0.00000 -0.11678 -0.00001 0.00001 0.00000 24 3PZ 0.00000 0.00000 0.28454 -0.63213 0.00000 25 4XX 0.00544 0.00000 0.00000 0.00000 0.00443 26 4YY -0.01905 0.00000 0.00000 0.00000 -0.01388 27 4ZZ -0.00049 0.00000 0.00000 0.00000 -0.00351 28 4XY 0.00000 -0.03058 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.01611 -0.02506 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.12485 0.19728 0.00000 0.00000 -0.04039 32 2S -0.10817 0.19695 0.00000 0.00000 -0.97702 33 4 H 1S -0.12485 -0.19728 0.00000 0.00000 -0.04039 34 2S -0.10817 -0.19695 0.00000 0.00000 -0.97702 35 5 H 1S -0.12485 0.19728 0.00000 0.00000 -0.04039 36 2S -0.10817 0.19695 0.00000 0.00000 -0.97702 37 6 H 1S -0.12485 -0.19728 0.00000 0.00000 -0.04039 38 2S -0.10817 -0.19695 0.00000 0.00000 -0.97702 11 12 13 14 15 V V V V V Eigenvalues -- 0.14025 0.15756 0.24406 0.33237 0.48035 1 1 C 1S 0.00000 -0.11429 0.00000 -0.07130 -0.02033 2 2S 0.00000 0.16084 0.00000 0.03338 -0.19049 3 2PX 0.00000 -0.11633 0.00000 0.19879 -0.56089 4 2PY -0.30463 0.00000 0.32868 0.00000 0.00000 5 2PZ -0.00001 0.00000 0.00001 0.00000 0.00000 6 3S 0.00000 1.82811 0.00000 2.96794 -0.28737 7 3PX 0.00000 -0.10430 0.00000 2.84531 1.06287 8 3PY -0.70964 0.00000 1.65601 0.00000 0.00000 9 3PZ -0.00001 0.00000 0.00003 0.00001 0.00001 10 4XX 0.00000 -0.00908 0.00000 -0.01969 -0.07688 11 4YY 0.00000 -0.00184 0.00000 0.02592 0.03729 12 4ZZ 0.00000 -0.00958 0.00000 -0.01014 0.00377 13 4XY -0.02637 0.00000 -0.01895 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.11429 0.00000 0.07130 -0.02033 17 2S 0.00000 -0.16084 0.00000 -0.03338 -0.19049 18 2PX 0.00000 -0.11633 0.00000 0.19879 0.56089 19 2PY -0.30463 0.00000 -0.32868 0.00000 0.00000 20 2PZ -0.00001 0.00000 -0.00001 0.00000 0.00000 21 3S 0.00000 -1.82811 0.00000 -2.96794 -0.28737 22 3PX 0.00000 -0.10430 0.00000 2.84531 -1.06287 23 3PY -0.70964 0.00000 -1.65601 0.00000 0.00000 24 3PZ -0.00001 0.00000 -0.00003 0.00002 -0.00001 25 4XX 0.00000 0.00908 0.00000 0.01969 -0.07688 26 4YY 0.00000 0.00184 0.00000 -0.02592 0.03729 27 4ZZ 0.00000 0.00958 0.00000 0.01014 0.00377 28 4XY 0.02637 0.00000 -0.01895 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.07701 -0.05241 0.01835 0.08374 0.06825 32 2S 0.99920 -0.99717 -1.48207 0.55141 0.12601 33 4 H 1S -0.07701 -0.05241 -0.01835 0.08374 0.06825 34 2S -0.99920 -0.99717 1.48207 0.55141 0.12601 35 5 H 1S -0.07701 0.05241 0.01835 -0.08374 0.06825 36 2S -0.99920 0.99717 -1.48207 -0.55141 0.12601 37 6 H 1S 0.07701 0.05241 -0.01835 -0.08374 0.06825 38 2S 0.99920 0.99717 1.48207 -0.55141 0.12601 16 17 18 19 20 V V V V V Eigenvalues -- 0.54846 0.56855 0.63727 0.65524 0.69903 1 1 C 1S 0.00000 0.00000 0.00000 -0.03790 0.08796 2 2S 0.00000 0.00000 0.00000 -0.70891 -0.03551 3 2PX 0.00000 0.00000 0.00000 -0.03263 -0.63659 4 2PY -0.00001 -0.40717 0.00001 0.00000 0.00000 5 2PZ 0.72987 -0.00001 -0.78415 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 1.35125 -0.41937 7 3PX 0.00000 0.00000 -0.00001 -0.33832 0.73634 8 3PY 0.00001 0.77150 -0.00002 0.00000 0.00000 9 3PZ -0.65003 0.00001 1.13939 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 -0.07724 0.16244 11 4YY 0.00000 0.00000 0.00000 -0.14908 0.04296 12 4ZZ 0.00000 0.00000 0.00000 0.05810 -0.08915 13 4XY 0.00000 0.09509 0.00000 0.00000 0.00000 14 4XZ 0.05573 0.00000 0.01985 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 -0.03790 -0.08796 17 2S 0.00000 0.00000 0.00000 -0.70891 0.03551 18 2PX 0.00000 0.00000 0.00000 0.03263 -0.63659 19 2PY -0.00001 -0.40717 -0.00001 0.00000 0.00000 20 2PZ 0.72987 -0.00001 0.78415 0.00000 0.00000 21 3S 0.00000 0.00000 0.00000 1.35125 0.41937 22 3PX 0.00000 0.00000 0.00001 0.33832 0.73634 23 3PY 0.00001 0.77150 0.00002 0.00000 0.00000 24 3PZ -0.65003 0.00001 -1.13939 0.00000 0.00001 25 4XX 0.00000 0.00000 0.00000 -0.07724 -0.16244 26 4YY 0.00000 0.00000 0.00000 -0.14908 -0.04296 27 4ZZ 0.00000 0.00000 0.00000 0.05810 0.08915 28 4XY 0.00000 -0.09509 0.00000 0.00000 0.00000 29 4XZ -0.05573 0.00000 0.01985 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00000 -0.38424 0.00000 -0.42766 0.36298 32 2S 0.00000 -0.06480 0.00000 -0.16022 0.10135 33 4 H 1S 0.00000 0.38424 0.00000 -0.42766 0.36298 34 2S 0.00000 0.06480 0.00000 -0.16022 0.10135 35 5 H 1S 0.00000 0.38424 0.00000 -0.42766 -0.36298 36 2S 0.00000 0.06480 0.00000 -0.16022 -0.10135 37 6 H 1S 0.00000 -0.38424 0.00000 -0.42766 -0.36298 38 2S 0.00000 -0.06480 0.00000 -0.16022 -0.10135 21 22 23 24 25 V V V V V Eigenvalues -- 0.84749 0.87219 0.93172 0.94111 1.10573 1 1 C 1S 0.00000 0.00000 -0.02432 0.01547 -0.03220 2 2S 0.00000 0.00000 0.37387 -1.01548 -1.53509 3 2PX 0.00000 0.00000 -0.61232 0.33328 -0.21531 4 2PY -0.66438 -0.88241 0.00000 0.00000 0.00000 5 2PZ -0.00001 -0.00002 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.16951 1.90394 5.64312 7 3PX 0.00000 0.00000 1.42996 -0.51228 1.88989 8 3PY 1.13880 2.67938 0.00000 0.00000 0.00000 9 3PZ 0.00002 0.00005 0.00001 0.00000 0.00001 10 4XX 0.00000 0.00000 0.10757 -0.10236 0.02103 11 4YY 0.00000 0.00000 -0.11374 0.04617 -0.17997 12 4ZZ 0.00000 0.00000 0.08094 -0.08176 -0.03226 13 4XY -0.16821 -0.01337 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.02432 0.01547 0.03220 17 2S 0.00000 0.00000 -0.37387 -1.01548 1.53509 18 2PX 0.00000 0.00000 -0.61232 -0.33328 -0.21531 19 2PY -0.66438 0.88241 0.00000 0.00000 0.00000 20 2PZ -0.00001 0.00002 0.00000 0.00000 0.00000 21 3S 0.00000 0.00000 0.16951 1.90394 -5.64312 22 3PX 0.00000 0.00000 1.42996 0.51228 1.88989 23 3PY 1.13880 -2.67938 0.00000 0.00000 0.00000 24 3PZ 0.00002 -0.00005 0.00001 0.00000 0.00001 25 4XX 0.00000 0.00000 -0.10757 -0.10236 -0.02103 26 4YY 0.00000 0.00000 0.11374 0.04617 0.17997 27 4ZZ 0.00000 0.00000 -0.08094 -0.08176 0.03226 28 4XY 0.16821 -0.01337 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.39413 0.25191 -0.48979 0.42352 -0.10697 32 2S -1.12900 -1.50186 1.02542 -0.93386 -0.40318 33 4 H 1S -0.39413 -0.25191 -0.48979 0.42352 -0.10697 34 2S 1.12900 1.50186 1.02542 -0.93386 -0.40318 35 5 H 1S -0.39413 0.25191 0.48979 0.42352 0.10697 36 2S 1.12900 -1.50186 -1.02542 -0.93386 0.40318 37 6 H 1S 0.39413 -0.25191 0.48979 0.42352 0.10697 38 2S -1.12900 1.50186 -1.02542 -0.93386 0.40318 26 27 28 29 30 V V V V V Eigenvalues -- 1.21576 1.46274 1.54518 1.83289 1.89028 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.03212 2 2S 0.00000 0.00000 0.00000 0.00000 0.18236 3 2PX 0.00000 0.00000 0.00000 0.00000 0.07831 4 2PY -0.16367 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.17146 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 -0.63769 7 3PX 0.00000 0.00000 0.00000 0.00000 0.23021 8 3PY 2.90318 0.00000 0.00000 0.00001 0.00000 9 3PZ 0.00005 0.03609 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.00001 0.00000 0.00000 -0.09246 11 4YY 0.00000 0.00000 -0.00002 -0.00002 -0.54334 12 4ZZ 0.00000 0.00000 0.00002 0.00002 0.69829 13 4XY 0.16203 -0.00001 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.61977 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.68053 0.73706 -0.00002 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.03212 17 2S 0.00000 0.00000 0.00000 0.00000 0.18236 18 2PX 0.00000 0.00000 0.00000 0.00000 -0.07831 19 2PY 0.16367 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.17146 0.00000 0.00000 0.00000 21 3S 0.00000 0.00000 0.00000 0.00000 -0.63769 22 3PX 0.00000 0.00000 0.00000 0.00000 -0.23021 23 3PY -2.90318 0.00000 0.00000 -0.00001 0.00000 24 3PZ -0.00005 0.03609 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00001 0.00000 0.00000 -0.09246 26 4YY 0.00000 0.00000 -0.00002 0.00003 -0.54334 27 4ZZ 0.00000 -0.00001 0.00002 -0.00003 0.69829 28 4XY 0.16203 0.00001 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.61977 0.00000 0.00000 -0.00001 30 4YZ 0.00000 0.00000 0.68053 -0.73706 -0.00003 31 3 H 1S -0.66872 0.00000 0.00000 0.00000 0.35773 32 2S -0.83495 0.00000 0.00000 0.00000 0.12238 33 4 H 1S 0.66872 0.00000 0.00000 0.00000 0.35773 34 2S 0.83495 0.00000 0.00000 0.00000 0.12238 35 5 H 1S -0.66872 0.00000 0.00000 0.00000 0.35773 36 2S -0.83495 0.00000 0.00000 0.00000 0.12238 37 6 H 1S 0.66872 0.00000 0.00000 0.00000 0.35773 38 2S 0.83495 0.00000 0.00000 0.00000 0.12238 31 32 33 34 35 V V V V V Eigenvalues -- 1.98792 2.08825 2.28542 2.38624 2.70149 1 1 C 1S 0.00000 -0.02779 -0.04216 0.00000 0.00000 2 2S 0.00000 -0.36826 -0.29477 0.00000 0.00000 3 2PX 0.00000 -0.28079 -0.10294 0.00000 0.00000 4 2PY -0.24912 0.00000 0.00000 0.00000 0.08153 5 2PZ 0.00000 0.00000 0.00000 0.12096 0.00000 6 3S 0.00000 0.22995 1.37365 -0.00001 0.00000 7 3PX 0.00000 0.44498 0.25372 0.00000 0.00000 8 3PY -0.21571 0.00000 0.00000 -0.00001 -0.52935 9 3PZ 0.00000 0.00000 0.00000 0.27798 -0.00001 10 4XX 0.00000 0.61871 -0.04634 -0.00001 0.00000 11 4YY 0.00000 -0.54757 0.68435 0.00000 0.00000 12 4ZZ 0.00000 -0.31341 -0.69607 0.00001 0.00000 13 4XY 0.69158 0.00000 0.00000 -0.00002 0.97181 14 4XZ 0.00001 0.00001 0.00001 0.90762 0.00002 15 4YZ 0.00000 0.00000 0.00003 0.00000 0.00000 16 2 C 1S 0.00000 -0.02779 0.04216 0.00000 0.00000 17 2S 0.00000 -0.36826 0.29477 0.00000 0.00000 18 2PX 0.00000 0.28079 -0.10294 0.00000 0.00000 19 2PY -0.24912 0.00000 0.00000 0.00000 -0.08153 20 2PZ 0.00000 0.00000 0.00000 -0.12096 0.00000 21 3S 0.00000 0.22995 -1.37365 0.00001 0.00000 22 3PX 0.00000 -0.44498 0.25372 0.00000 0.00000 23 3PY -0.21571 0.00000 0.00000 0.00001 0.52935 24 3PZ 0.00000 0.00000 0.00000 -0.27798 0.00001 25 4XX 0.00000 0.61871 0.04634 -0.00001 0.00000 26 4YY 0.00000 -0.54757 -0.68435 0.00000 0.00000 27 4ZZ 0.00000 -0.31341 0.69607 0.00001 0.00000 28 4XY -0.69158 0.00000 0.00000 -0.00002 0.97181 29 4XZ -0.00001 0.00001 0.00000 0.90762 0.00002 30 4YZ 0.00000 -0.00001 -0.00003 0.00000 0.00001 31 3 H 1S 0.49913 0.14869 -0.42746 0.00000 0.46089 32 2S -0.08201 -0.04989 -0.01954 0.00000 0.02749 33 4 H 1S -0.49913 0.14869 -0.42746 0.00000 -0.46089 34 2S 0.08201 -0.04989 -0.01954 0.00000 -0.02749 35 5 H 1S -0.49913 0.14869 0.42746 0.00000 0.46089 36 2S 0.08201 -0.04989 0.01954 0.00000 0.02749 37 6 H 1S 0.49913 0.14869 0.42746 0.00000 -0.46089 38 2S -0.08201 -0.04989 0.01954 0.00000 -0.02749 36 37 38 V V V Eigenvalues -- 2.70532 4.09689 4.24635 1 1 C 1S -0.06696 -0.32974 -0.34003 2 2S 0.30954 2.22704 2.01519 3 2PX 0.78924 0.10871 -0.35901 4 2PY 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 6 3S 2.16176 0.94564 1.92558 7 3PX 1.25669 -0.12739 0.18816 8 3PY 0.00000 0.00000 0.00000 9 3PZ 0.00001 0.00000 0.00000 10 4XX 1.12308 -1.24467 -1.70932 11 4YY -0.54553 -1.30165 -1.27872 12 4ZZ -0.57567 -1.27980 -1.25303 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00001 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 16 2 C 1S 0.06696 -0.32974 0.34003 17 2S -0.30954 2.22704 -2.01519 18 2PX 0.78924 -0.10871 -0.35901 19 2PY 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 21 3S -2.16176 0.94564 -1.92558 22 3PX 1.25669 0.12739 0.18816 23 3PY 0.00000 0.00000 0.00000 24 3PZ 0.00001 0.00000 0.00000 25 4XX -1.12308 -1.24467 1.70932 26 4YY 0.54553 -1.30165 1.27872 27 4ZZ 0.57567 -1.27980 1.25303 28 4XY 0.00000 0.00000 0.00000 29 4XZ -0.00001 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 31 3 H 1S -0.00664 0.12975 0.10359 32 2S 0.06884 -0.30615 -0.34692 33 4 H 1S -0.00664 0.12975 0.10359 34 2S 0.06884 -0.30615 -0.34692 35 5 H 1S 0.00664 0.12975 -0.10359 36 2S -0.06884 -0.30615 0.34692 37 6 H 1S 0.00664 0.12975 -0.10359 38 2S -0.06884 -0.30615 0.34692 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05316 2 2S -0.06367 0.32175 3 2PX -0.00190 0.00398 0.42225 4 2PY 0.00000 0.00000 0.00000 0.41079 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.32231 6 3S -0.15754 0.25758 -0.03016 0.00000 0.00000 7 3PX 0.00981 -0.02272 0.14214 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.15244 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.22845 10 4XX -0.01892 0.00037 0.00891 0.00000 0.00000 11 4YY -0.02151 0.00442 -0.02044 0.00000 0.00000 12 4ZZ -0.01124 -0.01698 0.00015 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 -0.02297 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.01294 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.02060 -0.04064 -0.08749 0.00000 0.00000 17 2S -0.04064 0.07182 0.17425 0.00000 0.00000 18 2PX 0.08749 -0.17425 -0.30384 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.02760 -0.00001 20 2PZ 0.00000 0.00000 0.00000 -0.00001 0.32231 21 3S -0.00894 0.03075 0.12877 0.00000 0.00000 22 3PX 0.01890 -0.04670 -0.09408 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00786 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.22845 25 4XX -0.00531 0.00933 0.00330 0.00000 0.00000 26 4YY 0.00354 -0.00801 -0.01116 0.00000 0.00000 27 4ZZ 0.00233 -0.00479 -0.00765 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 -0.01489 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01294 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.05998 0.11633 -0.13672 0.22493 0.00000 32 2S -0.01440 0.03682 -0.10869 0.19607 0.00000 33 4 H 1S -0.05998 0.11633 -0.13672 -0.22493 0.00000 34 2S -0.01440 0.03682 -0.10869 -0.19607 0.00000 35 5 H 1S 0.01237 -0.02806 -0.03631 0.01931 0.00000 36 2S 0.01369 -0.02861 -0.06335 0.04776 0.00000 37 6 H 1S 0.01237 -0.02806 -0.03631 -0.01931 0.00000 38 2S 0.01369 -0.02861 -0.06335 -0.04776 0.00000 6 7 8 9 10 6 3S 0.21544 7 3PX -0.02927 0.04987 8 3PY 0.00000 0.00000 0.05658 9 3PZ 0.00000 0.00000 0.00000 0.16192 10 4XX 0.00022 0.00276 0.00000 0.00000 0.00049 11 4YY 0.00629 -0.00726 0.00000 0.00000 -0.00026 12 4ZZ -0.01278 0.00132 0.00000 0.00000 0.00009 13 4XY 0.00000 0.00000 -0.00862 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00917 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00894 -0.01890 0.00000 0.00000 -0.00531 17 2S 0.03075 0.04670 0.00000 0.00000 0.00933 18 2PX -0.12877 -0.09408 0.00000 0.00000 -0.00330 19 2PY 0.00000 0.00000 0.00786 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.22845 0.00000 21 3S 0.00153 0.03514 0.00000 0.00000 0.00745 22 3PX -0.03514 -0.03035 0.00000 0.00000 -0.00043 23 3PY 0.00000 0.00000 0.00203 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.16192 0.00000 25 4XX 0.00745 0.00043 0.00000 0.00000 0.00006 26 4YY -0.00649 -0.00355 0.00000 0.00000 0.00002 27 4ZZ -0.00264 -0.00191 0.00000 0.00000 -0.00045 28 4XY 0.00000 0.00000 -0.00566 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00917 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.10585 -0.05499 0.08367 0.00000 -0.00239 32 2S 0.03797 -0.03967 0.07312 0.00000 -0.00201 33 4 H 1S 0.10585 -0.05499 -0.08367 0.00000 -0.00239 34 2S 0.03797 -0.03967 -0.07312 0.00000 -0.00201 35 5 H 1S -0.02892 -0.01423 0.00849 0.00000 0.00237 36 2S -0.02280 -0.02126 0.01889 0.00000 0.00018 37 6 H 1S -0.02892 -0.01423 -0.00849 0.00000 0.00237 38 2S -0.02280 -0.02126 -0.01889 0.00000 0.00018 11 12 13 14 15 11 4YY 0.00127 12 4ZZ -0.00010 0.00101 13 4XY 0.00000 0.00000 0.00195 14 4XZ 0.00000 0.00000 0.00000 0.00052 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00354 0.00233 0.00000 0.00000 0.00000 17 2S -0.00801 -0.00479 0.00000 0.00000 0.00000 18 2PX 0.01116 0.00765 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.01489 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.01294 0.00000 21 3S -0.00649 -0.00264 0.00000 0.00000 0.00000 22 3PX 0.00355 0.00191 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00566 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00917 0.00000 25 4XX 0.00002 -0.00045 0.00000 0.00000 0.00000 26 4YY 0.00037 0.00034 0.00000 0.00000 0.00000 27 4ZZ 0.00034 0.00031 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00180 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00052 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00867 -0.00600 -0.01396 0.00000 0.00000 32 2S 0.00585 -0.00203 -0.01341 0.00000 0.00000 33 4 H 1S 0.00867 -0.00600 0.01396 0.00000 0.00000 34 2S 0.00585 -0.00203 0.01341 0.00000 0.00000 35 5 H 1S 0.00080 0.00061 -0.01017 0.00000 0.00000 36 2S 0.00234 0.00100 -0.01068 0.00000 0.00000 37 6 H 1S 0.00080 0.00061 0.01017 0.00000 0.00000 38 2S 0.00234 0.00100 0.01068 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05316 17 2S -0.06367 0.32175 18 2PX 0.00190 -0.00398 0.42225 19 2PY 0.00000 0.00000 0.00000 0.41079 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.32231 21 3S -0.15754 0.25758 0.03016 0.00000 0.00000 22 3PX -0.00981 0.02272 0.14214 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.15244 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.22845 25 4XX -0.01892 0.00037 -0.00891 0.00000 0.00000 26 4YY -0.02151 0.00442 0.02044 0.00000 0.00000 27 4ZZ -0.01124 -0.01698 -0.00015 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.02297 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01294 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.01237 -0.02806 0.03631 -0.01931 0.00000 32 2S 0.01369 -0.02861 0.06335 -0.04776 0.00000 33 4 H 1S 0.01237 -0.02806 0.03631 0.01931 0.00000 34 2S 0.01369 -0.02861 0.06335 0.04776 0.00000 35 5 H 1S -0.05998 0.11633 0.13672 -0.22493 0.00000 36 2S -0.01440 0.03682 0.10869 -0.19607 0.00000 37 6 H 1S -0.05998 0.11633 0.13672 0.22493 0.00000 38 2S -0.01440 0.03682 0.10869 0.19607 0.00000 21 22 23 24 25 21 3S 0.21544 22 3PX 0.02927 0.04987 23 3PY 0.00000 0.00000 0.05658 24 3PZ 0.00000 0.00000 0.00000 0.16192 25 4XX 0.00022 -0.00276 0.00000 0.00000 0.00049 26 4YY 0.00629 0.00726 0.00000 0.00000 -0.00026 27 4ZZ -0.01278 -0.00132 0.00000 0.00000 0.00009 28 4XY 0.00000 0.00000 0.00862 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00917 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.02892 0.01423 -0.00849 0.00000 0.00237 32 2S -0.02280 0.02126 -0.01889 0.00000 0.00018 33 4 H 1S -0.02892 0.01423 0.00849 0.00000 0.00237 34 2S -0.02280 0.02126 0.01889 0.00000 0.00018 35 5 H 1S 0.10585 0.05499 -0.08367 0.00000 -0.00239 36 2S 0.03797 0.03967 -0.07312 0.00000 -0.00201 37 6 H 1S 0.10585 0.05499 0.08367 0.00000 -0.00239 38 2S 0.03797 0.03967 0.07312 0.00000 -0.00201 26 27 28 29 30 26 4YY 0.00127 27 4ZZ -0.00010 0.00101 28 4XY 0.00000 0.00000 0.00195 29 4XZ 0.00000 0.00000 0.00000 0.00052 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00080 0.00061 -0.01017 0.00000 0.00000 32 2S 0.00234 0.00100 -0.01068 0.00000 0.00000 33 4 H 1S 0.00080 0.00061 0.01017 0.00000 0.00000 34 2S 0.00234 0.00100 0.01068 0.00000 0.00000 35 5 H 1S 0.00867 -0.00600 -0.01396 0.00000 0.00000 36 2S 0.00585 -0.00203 -0.01341 0.00000 0.00000 37 6 H 1S 0.00867 -0.00600 0.01396 0.00000 0.00000 38 2S 0.00585 -0.00203 0.01341 0.00000 0.00000 31 32 33 34 35 31 3 H 1S 0.21403 32 2S 0.16173 0.13539 33 4 H 1S -0.03808 -0.06325 0.21403 34 2S -0.06325 -0.06994 0.16173 0.13539 35 5 H 1S 0.03245 0.05373 -0.02678 -0.03213 0.21403 36 2S 0.05373 0.06785 -0.03213 -0.03713 0.16173 37 6 H 1S -0.02678 -0.03213 0.03245 0.05373 -0.03808 38 2S -0.03213 -0.03713 0.05373 0.06785 -0.06325 36 37 38 36 2S 0.13539 37 6 H 1S -0.06325 0.21403 38 2S -0.06994 0.16173 0.13539 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05316 2 2S -0.01395 0.32175 3 2PX 0.00000 0.00000 0.42225 4 2PY 0.00000 0.00000 0.00000 0.41079 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.32231 6 3S -0.02903 0.20923 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.08098 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.08685 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.13016 10 4XX -0.00150 0.00026 0.00000 0.00000 0.00000 11 4YY -0.00170 0.00314 0.00000 0.00000 0.00000 12 4ZZ -0.00089 -0.01206 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00085 -0.00395 0.00000 0.00000 17 2S -0.00085 0.01513 0.05054 0.00000 0.00000 18 2PX -0.00395 0.05054 0.10290 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00333 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.03892 21 3S -0.00059 0.01125 0.03289 0.00000 0.00000 22 3PX -0.00248 0.02644 0.01551 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00194 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.05648 25 4XX -0.00030 0.00320 0.00139 0.00000 0.00000 26 4YY 0.00000 -0.00078 -0.00164 0.00000 0.00000 27 4ZZ 0.00000 -0.00047 -0.00113 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00284 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00246 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00199 0.03202 0.02677 0.07086 0.00000 32 2S -0.00133 0.01757 0.01525 0.04426 0.00000 33 4 H 1S -0.00199 0.03202 0.02677 0.07086 0.00000 34 2S -0.00133 0.01757 0.01525 0.04426 0.00000 35 5 H 1S 0.00000 -0.00024 -0.00059 -0.00015 0.00000 36 2S 0.00020 -0.00323 -0.00661 -0.00242 0.00000 37 6 H 1S 0.00000 -0.00024 -0.00059 -0.00015 0.00000 38 2S 0.00020 -0.00323 -0.00661 -0.00242 0.00000 6 7 8 9 10 6 3S 0.21544 7 3PX 0.00000 0.04987 8 3PY 0.00000 0.00000 0.05658 9 3PZ 0.00000 0.00000 0.00000 0.16192 10 4XX 0.00014 0.00000 0.00000 0.00000 0.00049 11 4YY 0.00396 0.00000 0.00000 0.00000 -0.00009 12 4ZZ -0.00805 0.00000 0.00000 0.00000 0.00003 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00059 -0.00248 0.00000 0.00000 -0.00030 17 2S 0.01125 0.02644 0.00000 0.00000 0.00320 18 2PX 0.03289 0.01551 0.00000 0.00000 0.00139 19 2PY 0.00000 0.00000 0.00194 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.05648 0.00000 21 3S 0.00090 0.02129 0.00000 0.00000 0.00267 22 3PX 0.02129 0.00120 0.00000 0.00000 0.00018 23 3PY 0.00000 0.00000 0.00119 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.09496 0.00000 25 4XX 0.00267 0.00018 0.00000 0.00000 0.00003 26 4YY -0.00169 -0.00158 0.00000 0.00000 0.00000 27 4ZZ -0.00069 -0.00085 0.00000 0.00000 -0.00007 28 4XY 0.00000 0.00000 0.00092 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00149 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.04002 0.01496 0.03661 0.00000 -0.00051 32 2S 0.02679 0.01219 0.03616 0.00000 -0.00075 33 4 H 1S 0.04002 0.01496 0.03661 0.00000 -0.00051 34 2S 0.02679 0.01219 0.03616 0.00000 -0.00075 35 5 H 1S -0.00221 -0.00258 -0.00075 0.00000 0.00003 36 2S -0.00609 -0.00821 -0.00353 0.00000 0.00002 37 6 H 1S -0.00221 -0.00258 -0.00075 0.00000 0.00003 38 2S -0.00609 -0.00821 -0.00353 0.00000 0.00002 11 12 13 14 15 11 4YY 0.00127 12 4ZZ -0.00003 0.00101 13 4XY 0.00000 0.00000 0.00195 14 4XZ 0.00000 0.00000 0.00000 0.00052 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S -0.00078 -0.00047 0.00000 0.00000 0.00000 18 2PX -0.00164 -0.00113 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00284 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00246 0.00000 21 3S -0.00169 -0.00069 0.00000 0.00000 0.00000 22 3PX -0.00158 -0.00085 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00092 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00149 0.00000 25 4XX 0.00000 -0.00007 0.00000 0.00000 0.00000 26 4YY 0.00003 0.00001 0.00000 0.00000 0.00000 27 4ZZ 0.00001 0.00002 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 -0.00058 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00017 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00315 -0.00071 0.00368 0.00000 0.00000 32 2S 0.00240 -0.00071 0.00084 0.00000 0.00000 33 4 H 1S 0.00315 -0.00071 0.00368 0.00000 0.00000 34 2S 0.00240 -0.00071 0.00084 0.00000 0.00000 35 5 H 1S 0.00000 0.00000 0.00011 0.00000 0.00000 36 2S 0.00020 0.00007 0.00046 0.00000 0.00000 37 6 H 1S 0.00000 0.00000 0.00011 0.00000 0.00000 38 2S 0.00020 0.00007 0.00046 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05316 17 2S -0.01395 0.32175 18 2PX 0.00000 0.00000 0.42225 19 2PY 0.00000 0.00000 0.00000 0.41079 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.32231 21 3S -0.02903 0.20923 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.08098 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.08685 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.13016 25 4XX -0.00150 0.00026 0.00000 0.00000 0.00000 26 4YY -0.00170 0.00314 0.00000 0.00000 0.00000 27 4ZZ -0.00089 -0.01206 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00000 -0.00024 -0.00059 -0.00015 0.00000 32 2S 0.00020 -0.00323 -0.00661 -0.00242 0.00000 33 4 H 1S 0.00000 -0.00024 -0.00059 -0.00015 0.00000 34 2S 0.00020 -0.00323 -0.00661 -0.00242 0.00000 35 5 H 1S -0.00199 0.03202 0.02677 0.07086 0.00000 36 2S -0.00133 0.01757 0.01525 0.04426 0.00000 37 6 H 1S -0.00199 0.03202 0.02677 0.07086 0.00000 38 2S -0.00133 0.01757 0.01525 0.04426 0.00000 21 22 23 24 25 21 3S 0.21544 22 3PX 0.00000 0.04987 23 3PY 0.00000 0.00000 0.05658 24 3PZ 0.00000 0.00000 0.00000 0.16192 25 4XX 0.00014 0.00000 0.00000 0.00000 0.00049 26 4YY 0.00396 0.00000 0.00000 0.00000 -0.00009 27 4ZZ -0.00805 0.00000 0.00000 0.00000 0.00003 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00221 -0.00258 -0.00075 0.00000 0.00003 32 2S -0.00609 -0.00821 -0.00353 0.00000 0.00002 33 4 H 1S -0.00221 -0.00258 -0.00075 0.00000 0.00003 34 2S -0.00609 -0.00821 -0.00353 0.00000 0.00002 35 5 H 1S 0.04002 0.01496 0.03661 0.00000 -0.00051 36 2S 0.02679 0.01219 0.03616 0.00000 -0.00075 37 6 H 1S 0.04002 0.01496 0.03661 0.00000 -0.00051 38 2S 0.02679 0.01219 0.03616 0.00000 -0.00075 26 27 28 29 30 26 4YY 0.00127 27 4ZZ -0.00003 0.00101 28 4XY 0.00000 0.00000 0.00195 29 4XZ 0.00000 0.00000 0.00000 0.00052 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00000 0.00000 0.00011 0.00000 0.00000 32 2S 0.00020 0.00007 0.00046 0.00000 0.00000 33 4 H 1S 0.00000 0.00000 0.00011 0.00000 0.00000 34 2S 0.00020 0.00007 0.00046 0.00000 0.00000 35 5 H 1S 0.00315 -0.00071 0.00368 0.00000 0.00000 36 2S 0.00240 -0.00071 0.00084 0.00000 0.00000 37 6 H 1S 0.00315 -0.00071 0.00368 0.00000 0.00000 38 2S 0.00240 -0.00071 0.00084 0.00000 0.00000 31 32 33 34 35 31 3 H 1S 0.21403 32 2S 0.10646 0.13539 33 4 H 1S -0.00053 -0.00842 0.21403 34 2S -0.00842 -0.02618 0.10646 0.13539 35 5 H 1S 0.00000 0.00041 -0.00002 -0.00119 0.21403 36 2S 0.00041 0.00433 -0.00119 -0.00633 0.10646 37 6 H 1S -0.00002 -0.00119 0.00000 0.00041 -0.00053 38 2S -0.00119 -0.00633 0.00041 0.00433 -0.00842 36 37 38 36 2S 0.13539 37 6 H 1S -0.00842 0.21403 38 2S -0.02618 0.10646 0.13539 Gross orbital populations: 1 1 1 C 1S 1.99171 2 2S 0.70509 3 2PX 0.76939 4 2PY 0.73088 5 2PZ 0.55034 6 3S 0.57475 7 3PX 0.22330 8 3PY 0.28447 9 3PZ 0.44502 10 4XX 0.00403 11 4YY 0.01240 12 4ZZ -0.02586 13 4XY 0.01530 14 4XZ 0.00464 15 4YZ 0.00000 16 2 C 1S 1.99171 17 2S 0.70509 18 2PX 0.76939 19 2PY 0.73088 20 2PZ 0.55034 21 3S 0.57475 22 3PX 0.22330 23 3PY 0.28447 24 3PZ 0.44502 25 4XX 0.00403 26 4YY 0.01240 27 4ZZ -0.02586 28 4XY 0.01530 29 4XZ 0.00464 30 4YZ 0.00000 31 3 H 1S 0.52927 32 2S 0.32800 33 4 H 1S 0.52927 34 2S 0.32800 35 5 H 1S 0.52927 36 2S 0.32800 37 6 H 1S 0.52927 38 2S 0.32800 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.914251 0.687092 0.377544 0.377544 -0.035490 -0.035490 2 C 0.687092 4.914251 -0.035490 -0.035490 0.377544 0.377544 3 H 0.377544 -0.035490 0.562354 -0.043550 0.005144 -0.008729 4 H 0.377544 -0.035490 -0.043550 0.562354 -0.008729 0.005144 5 H -0.035490 0.377544 0.005144 -0.008729 0.562354 -0.043550 6 H -0.035490 0.377544 -0.008729 0.005144 -0.043550 0.562354 Mulliken charges: 1 1 C -0.285453 2 C -0.285453 3 H 0.142727 4 H 0.142727 5 H 0.142727 6 H 0.142727 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Electronic spatial extent (au): = 82.2146 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= -11.9972 YY= -12.1182 ZZ= -15.0312 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0517 YY= 0.9307 ZZ= -1.9824 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -66.7278 YYYY= -26.1753 ZZZZ= -15.5783 XXXY= 0.0000 XXXZ= -0.0001 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= -0.0001 ZZZY= -0.0001 XXYY= -13.2612 XXZZ= -14.5834 YYZZ= -7.5223 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.333325132183D+01 E-N=-2.480520136522D+02 KE= 7.777012241115D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184271 15.872570 2 O -10.183378 15.886437 3 O -0.754745 1.538373 4 O -0.577335 1.278142 5 O -0.464670 0.939198 6 O -0.416408 1.279829 7 O -0.353211 1.047237 8 O -0.266628 1.043275 9 V 0.018787 1.234519 10 V 0.122369 0.901802 11 V 0.140250 0.906460 12 V 0.157562 1.135242 13 V 0.244058 0.964490 14 V 0.332372 1.092154 15 V 0.480346 1.448261 16 V 0.548464 1.989310 17 V 0.568549 1.551805 18 V 0.637274 2.265332 19 V 0.655237 1.527079 20 V 0.699035 2.581337 21 V 0.847494 2.455142 22 V 0.872194 2.933465 23 V 0.931718 2.761879 24 V 0.941105 2.568960 25 V 1.105732 2.333055 26 V 1.215761 2.190710 27 V 1.462737 2.656244 28 V 1.545180 2.650690 29 V 1.832892 2.975149 30 V 1.890279 3.086825 31 V 1.987917 3.453877 32 V 2.088246 3.414797 33 V 2.285424 3.576623 34 V 2.386244 3.615000 35 V 2.701487 4.133225 36 V 2.705324 4.841886 37 V 4.096890 10.078833 38 V 4.246346 9.991779 Total kinetic energy from orbitals= 7.777012241115D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 4568 in NPA, 5941 in NBO ( 268435228 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99920 -10.04801 2 C 1 S Val( 2S) 1.06794 -0.22221 3 C 1 S Ryd( 3S) 0.00122 1.02080 4 C 1 S Ryd( 4S) 0.00001 4.00215 5 C 1 px Val( 2p) 1.13987 -0.04020 6 C 1 px Ryd( 3p) 0.00357 0.53115 7 C 1 py Val( 2p) 1.20998 -0.04011 8 C 1 py Ryd( 3p) 0.00324 0.89864 9 C 1 pz Val( 2p) 0.99789 -0.10605 10 C 1 pz Ryd( 3p) 0.00144 0.58056 11 C 1 dxy Ryd( 3d) 0.00103 2.27754 12 C 1 dxz Ryd( 3d) 0.00067 1.91893 13 C 1 dyz Ryd( 3d) 0.00000 1.68904 14 C 1 dx2y2 Ryd( 3d) 0.00054 2.30049 15 C 1 dz2 Ryd( 3d) 0.00056 2.12495 16 C 2 S Cor( 1S) 1.99920 -10.04801 17 C 2 S Val( 2S) 1.06794 -0.22221 18 C 2 S Ryd( 3S) 0.00122 1.02080 19 C 2 S Ryd( 4S) 0.00001 4.00215 20 C 2 px Val( 2p) 1.13987 -0.04020 21 C 2 px Ryd( 3p) 0.00357 0.53115 22 C 2 py Val( 2p) 1.20998 -0.04011 23 C 2 py Ryd( 3p) 0.00324 0.89864 24 C 2 pz Val( 2p) 0.99789 -0.10605 25 C 2 pz Ryd( 3p) 0.00144 0.58056 26 C 2 dxy Ryd( 3d) 0.00103 2.27754 27 C 2 dxz Ryd( 3d) 0.00067 1.91893 28 C 2 dyz Ryd( 3d) 0.00000 1.68904 29 C 2 dx2y2 Ryd( 3d) 0.00054 2.30049 30 C 2 dz2 Ryd( 3d) 0.00056 2.12495 31 H 3 S Val( 1S) 0.78566 0.08794 32 H 3 S Ryd( 2S) 0.00076 0.60489 33 H 4 S Val( 1S) 0.78566 0.08794 34 H 4 S Ryd( 2S) 0.00076 0.60489 35 H 5 S Val( 1S) 0.78566 0.08794 36 H 5 S Ryd( 2S) 0.00076 0.60489 37 H 6 S Val( 1S) 0.78566 0.08794 38 H 6 S Ryd( 2S) 0.00076 0.60489 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.42717 1.99920 4.41568 0.01229 6.42717 C 2 -0.42717 1.99920 4.41568 0.01229 6.42717 H 3 0.21359 0.00000 0.78566 0.00076 0.78641 H 4 0.21359 0.00000 0.78566 0.00076 0.78641 H 5 0.21359 0.00000 0.78566 0.00076 0.78641 H 6 0.21359 0.00000 0.78566 0.00076 0.78641 ======================================================================= * Total * 0.00000 3.99840 11.97400 0.02760 16.00000 Natural Population -------------------------------------------------------- Core 3.99840 ( 99.9601% of 4) Valence 11.97400 ( 99.7833% of 12) Natural Minimal Basis 15.97240 ( 99.8275% of 16) Natural Rydberg Basis 0.02760 ( 0.1725% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.07)2p( 3.35)3p( 0.01) C 2 [core]2S( 1.07)2p( 3.35)3p( 0.01) H 3 1S( 0.79) H 4 1S( 0.79) H 5 1S( 0.79) H 6 1S( 0.79) 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 15.94378 0.05622 2 6 0 0 0 0 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99841 ( 99.960% of 4) Valence Lewis 11.94536 ( 99.545% of 12) ================== ============================ Total Lewis 15.94378 ( 99.649% of 16) ----------------------------------------------------- Valence non-Lewis 0.04291 ( 0.268% of 16) Rydberg non-Lewis 0.01332 ( 0.083% of 16) ================== ============================ Total non-Lewis 0.05622 ( 0.351% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0380 0.0000 0.0259 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0380 0.0000 -0.0259 0.0000 0.0000 0.0000 2. (1.99651) BD ( 2) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 39.55%)p 1.53( 60.41%)d 0.00( 0.04%) 0.0001 0.6284 -0.0257 -0.0005 0.7760 0.0441 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0163 -0.0113 ( 50.00%) 0.7071* C 2 s( 39.55%)p 1.53( 60.41%)d 0.00( 0.04%) 0.0001 0.6284 -0.0257 -0.0005 -0.7760 -0.0441 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0163 -0.0113 3. (1.98721) BD ( 1) C 1 - H 3 ( 60.76%) 0.7795* C 1 s( 30.23%)p 2.31( 69.70%)d 0.00( 0.06%) 0.0002 -0.5497 -0.0115 -0.0003 0.4441 0.0125 -0.7068 0.0083 0.0000 0.0000 0.0180 0.0000 0.0000 0.0100 0.0137 ( 39.24%) 0.6264* H 3 s(100.00%) -1.0000 -0.0015 4. (1.98721) BD ( 1) C 1 - H 4 ( 60.76%) 0.7795* C 1 s( 30.23%)p 2.31( 69.70%)d 0.00( 0.06%) 0.0002 -0.5497 -0.0115 -0.0003 0.4441 0.0125 0.7068 -0.0083 0.0000 0.0000 -0.0180 0.0000 0.0000 0.0100 0.0137 ( 39.24%) 0.6264* H 4 s(100.00%) -1.0000 -0.0015 5. (1.98721) BD ( 1) C 2 - H 5 ( 60.76%) 0.7795* C 2 s( 30.23%)p 2.31( 69.70%)d 0.00( 0.06%) -0.0002 0.5497 0.0115 0.0003 0.4441 0.0125 -0.7068 0.0083 0.0000 0.0000 -0.0180 0.0000 0.0000 -0.0100 -0.0137 ( 39.24%) 0.6264* H 5 s(100.00%) 1.0000 0.0015 6. (1.98721) BD ( 1) C 2 - H 6 ( 60.76%) 0.7795* C 2 s( 30.23%)p 2.31( 69.70%)d 0.00( 0.06%) -0.0002 0.5497 0.0115 0.0003 0.4441 0.0125 0.7068 -0.0083 0.0000 0.0000 0.0180 0.0000 0.0000 -0.0100 -0.0137 ( 39.24%) 0.6264* H 6 s(100.00%) 1.0000 0.0015 7. (1.99921) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99921) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (0.00349) RY*( 1) C 1 s( 0.00%)p 1.00( 90.84%)d 0.10( 9.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0190 0.9529 0.0000 0.0000 0.3027 0.0000 0.0000 0.0000 0.0000 10. (0.00163) RY*( 2) C 1 s( 14.90%)p 5.70( 84.94%)d 0.01( 0.16%) 0.0000 0.0135 0.3828 -0.0475 0.0541 -0.9200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0249 -0.0320 11. (0.00000) RY*( 3) C 1 s( 85.20%)p 0.17( 14.80%)d 0.00( 0.00%) 12. (0.00000) RY*( 4) C 1 s( 99.81%)p 0.00( 0.19%)d 0.00( 0.00%) 13. (0.00000) RY*( 5) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 14. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00( 9.23%)d 9.84( 90.77%) 15. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 16. (0.00000) RY*( 8) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*( 9) C 1 s( 0.01%)p 9.71( 0.10%)d99.99( 99.89%) 18. (0.00001) RY*(10) C 1 s( 0.07%)p 1.32( 0.09%)d99.99( 99.85%) 19. (0.00349) RY*( 1) C 2 s( 0.00%)p 1.00( 90.84%)d 0.10( 9.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0190 0.9529 0.0000 0.0000 -0.3027 0.0000 0.0000 0.0000 0.0000 20. (0.00163) RY*( 2) C 2 s( 14.90%)p 5.70( 84.94%)d 0.01( 0.16%) 0.0000 0.0135 0.3828 -0.0475 -0.0541 0.9200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0249 -0.0320 21. (0.00000) RY*( 3) C 2 s( 85.20%)p 0.17( 14.80%)d 0.00( 0.00%) 22. (0.00000) RY*( 4) C 2 s( 99.81%)p 0.00( 0.19%)d 0.00( 0.00%) 23. (0.00000) RY*( 5) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 24. (0.00000) RY*( 6) C 2 s( 0.00%)p 1.00( 9.23%)d 9.84( 90.77%) 25. (0.00000) RY*( 7) C 2 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 26. (0.00000) RY*( 8) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*( 9) C 2 s( 0.01%)p 9.71( 0.10%)d99.99( 99.89%) 28. (0.00001) RY*(10) C 2 s( 0.07%)p 1.32( 0.09%)d99.99( 99.85%) 29. (0.00076) RY*( 1) H 3 s(100.00%) -0.0015 1.0000 30. (0.00076) RY*( 1) H 4 s(100.00%) -0.0015 1.0000 31. (0.00076) RY*( 1) H 5 s(100.00%) -0.0015 1.0000 32. (0.00076) RY*( 1) H 6 s(100.00%) -0.0015 1.0000 33. (0.00000) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) ( 50.00%) -0.7071* C 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 34. (0.00403) BD*( 2) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 39.55%)p 1.53( 60.41%)d 0.00( 0.04%) 0.0001 0.6284 -0.0257 -0.0005 0.7760 0.0441 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0163 -0.0113 ( 50.00%) -0.7071* C 2 s( 39.55%)p 1.53( 60.41%)d 0.00( 0.04%) 0.0001 0.6284 -0.0257 -0.0005 -0.7760 -0.0441 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0163 -0.0113 35. (0.00972) BD*( 1) C 1 - H 3 ( 39.24%) 0.6264* C 1 s( 30.23%)p 2.31( 69.70%)d 0.00( 0.06%) -0.0002 0.5497 0.0115 0.0003 -0.4441 -0.0125 0.7068 -0.0083 0.0000 0.0000 -0.0180 0.0000 0.0000 -0.0100 -0.0137 ( 60.76%) -0.7795* H 3 s(100.00%) 1.0000 0.0015 36. (0.00972) BD*( 1) C 1 - H 4 ( 39.24%) 0.6264* C 1 s( 30.23%)p 2.31( 69.70%)d 0.00( 0.06%) -0.0002 0.5497 0.0115 0.0003 -0.4441 -0.0125 -0.7068 0.0083 0.0000 0.0000 0.0180 0.0000 0.0000 -0.0100 -0.0137 ( 60.76%) -0.7795* H 4 s(100.00%) 1.0000 0.0015 37. (0.00972) BD*( 1) C 2 - H 5 ( 39.24%) 0.6264* C 2 s( 30.23%)p 2.31( 69.70%)d 0.00( 0.06%) 0.0002 -0.5497 -0.0115 -0.0003 -0.4441 -0.0125 0.7068 -0.0083 0.0000 0.0000 0.0180 0.0000 0.0000 0.0100 0.0137 ( 60.76%) -0.7795* H 5 s(100.00%) -1.0000 -0.0015 38. (0.00972) BD*( 1) C 2 - H 6 ( 39.24%) 0.6264* C 2 s( 30.23%)p 2.31( 69.70%)d 0.00( 0.06%) 0.0002 -0.5497 -0.0115 -0.0003 -0.4441 -0.0125 -0.7068 0.0083 0.0000 0.0000 -0.0180 0.0000 0.0000 0.0100 0.0137 ( 60.76%) -0.7795* H 6 s(100.00%) -1.0000 -0.0015 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 0.0 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 1) C 1 - H 3 90.0 121.9 90.0 123.2 1.3 -- -- -- 4. BD ( 1) C 1 - H 4 90.0 238.1 90.0 236.8 1.3 -- -- -- 5. BD ( 1) C 2 - H 5 90.0 301.9 90.0 303.2 1.3 -- -- -- 6. BD ( 1) C 2 - H 6 90.0 58.1 90.0 56.8 1.3 -- -- -- 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 2. BD ( 2) C 1 - C 2 / 35. BD*( 1) C 1 - H 3 0.94 1.22 0.030 2. BD ( 2) C 1 - C 2 / 36. BD*( 1) C 1 - H 4 0.94 1.22 0.030 2. BD ( 2) C 1 - C 2 / 37. BD*( 1) C 2 - H 5 0.94 1.22 0.030 2. BD ( 2) C 1 - C 2 / 38. BD*( 1) C 2 - H 6 0.94 1.22 0.030 3. BD ( 1) C 1 - H 3 / 19. RY*( 1) C 2 1.34 1.60 0.041 3. BD ( 1) C 1 - H 3 / 20. RY*( 2) C 2 0.69 1.13 0.025 3. BD ( 1) C 1 - H 3 / 34. BD*( 2) C 1 - C 2 0.98 1.20 0.031 3. BD ( 1) C 1 - H 3 / 37. BD*( 1) C 2 - H 5 4.36 1.00 0.059 4. BD ( 1) C 1 - H 4 / 19. RY*( 1) C 2 1.34 1.60 0.041 4. BD ( 1) C 1 - H 4 / 20. RY*( 2) C 2 0.69 1.13 0.025 4. BD ( 1) C 1 - H 4 / 34. BD*( 2) C 1 - C 2 0.98 1.20 0.031 4. BD ( 1) C 1 - H 4 / 38. BD*( 1) C 2 - H 6 4.36 1.00 0.059 5. BD ( 1) C 2 - H 5 / 9. RY*( 1) C 1 1.34 1.60 0.041 5. BD ( 1) C 2 - H 5 / 10. RY*( 2) C 1 0.69 1.13 0.025 5. BD ( 1) C 2 - H 5 / 34. BD*( 2) C 1 - C 2 0.98 1.20 0.031 5. BD ( 1) C 2 - H 5 / 35. BD*( 1) C 1 - H 3 4.36 1.00 0.059 6. BD ( 1) C 2 - H 6 / 9. RY*( 1) C 1 1.34 1.60 0.041 6. BD ( 1) C 2 - H 6 / 10. RY*( 2) C 1 0.69 1.13 0.025 6. BD ( 1) C 2 - H 6 / 34. BD*( 2) C 1 - C 2 0.98 1.20 0.031 6. BD ( 1) C 2 - H 6 / 36. BD*( 1) C 1 - H 4 4.36 1.00 0.059 7. CR ( 1) C 1 / 20. RY*( 2) C 2 3.29 10.66 0.167 7. CR ( 1) C 1 / 34. BD*( 2) C 1 - C 2 0.87 10.73 0.086 7. CR ( 1) C 1 / 37. BD*( 1) C 2 - H 5 0.76 10.53 0.080 7. CR ( 1) C 1 / 38. BD*( 1) C 2 - H 6 0.76 10.53 0.080 8. CR ( 1) C 2 / 10. RY*( 2) C 1 3.29 10.66 0.167 8. CR ( 1) C 2 / 34. BD*( 2) C 1 - C 2 0.87 10.73 0.086 8. CR ( 1) C 2 / 35. BD*( 1) C 1 - H 3 0.76 10.53 0.080 8. CR ( 1) C 2 / 36. BD*( 1) C 1 - H 4 0.76 10.53 0.080 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H4) 1. BD ( 1) C 1 - C 2 2.00000 -0.26663 2. BD ( 2) C 1 - C 2 1.99651 -0.73610 35(g),36(g),37(g),38(g) 3. BD ( 1) C 1 - H 3 1.98721 -0.51603 37(v),19(v),34(g),20(v) 4. BD ( 1) C 1 - H 4 1.98721 -0.51603 38(v),19(v),34(g),20(v) 5. BD ( 1) C 2 - H 5 1.98721 -0.51603 35(v),9(v),34(g),10(v) 6. BD ( 1) C 2 - H 6 1.98721 -0.51603 36(v),9(v),34(g),10(v) 7. CR ( 1) C 1 1.99921 -10.04834 20(v),34(g),37(v),38(v) 8. CR ( 1) C 2 1.99921 -10.04834 10(v),34(g),35(v),36(v) 9. RY*( 1) C 1 0.00349 1.08701 10. RY*( 2) C 1 0.00163 0.61299 11. RY*( 3) C 1 0.00000 0.96118 12. RY*( 4) C 1 0.00000 3.96714 13. RY*( 5) C 1 0.00000 0.58593 14. RY*( 6) C 1 0.00000 2.08543 15. RY*( 7) C 1 0.00000 1.91693 16. RY*( 8) C 1 0.00000 1.68904 17. RY*( 9) C 1 0.00000 2.29563 18. RY*( 10) C 1 0.00001 2.12037 19. RY*( 1) C 2 0.00349 1.08701 20. RY*( 2) C 2 0.00163 0.61299 21. RY*( 3) C 2 0.00000 0.96118 22. RY*( 4) C 2 0.00000 3.96714 23. RY*( 5) C 2 0.00000 0.58593 24. RY*( 6) C 2 0.00000 2.08543 25. RY*( 7) C 2 0.00000 1.91693 26. RY*( 8) C 2 0.00000 1.68904 27. RY*( 9) C 2 0.00000 2.29563 28. RY*( 10) C 2 0.00001 2.12037 29. RY*( 1) H 3 0.00076 0.60404 30. RY*( 1) H 4 0.00076 0.60404 31. RY*( 1) H 5 0.00076 0.60404 32. RY*( 1) H 6 0.00076 0.60404 33. BD*( 1) C 1 - C 2 0.00000 0.04778 34. BD*( 2) C 1 - C 2 0.00403 0.67905 35. BD*( 1) C 1 - H 3 0.00972 0.48097 36. BD*( 1) C 1 - H 4 0.00972 0.48097 37. BD*( 1) C 2 - H 5 0.00972 0.48097 38. BD*( 1) C 2 - H 6 0.00972 0.48097 ------------------------------- Total Lewis 15.94378 ( 99.6486%) Valence non-Lewis 0.04291 ( 0.2682%) Rydberg non-Lewis 0.01332 ( 0.0832%) ------------------------------- Total unit 1 16.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-DYN1178-27\SP\RB3LYP\6-31G(d)\C2H4\PG1910\12-Feb-2014\0\\# b3 lyp/6-31g(d) pop=(nbo,full) geom=connectivity\\Title Card Required\\0, 1\C,0,-0.665468,0.,0.000004\C,0,0.665468,0.,-0.000003\H,0,-1.239574,-0 .923579,-0.000011\H,0,-1.239574,0.923579,0.000022\H,0,1.239574,0.92357 9,0.00001\H,0,1.239574,-0.923579,-0.000024\\Version=EM64M-G09RevD.01\S tate=1-A\HF=-78.5874583\RMSD=4.955e-09\Dipole=0.,0.,-0.0000013\Quadrup ole=0.7819013,0.6919444,-1.4738458,0.,-0.0000111,0.0000393\PG=C01 [X(C 2H4)]\\@ THERE IS MUCH PLEASURE TO BE GAINED FROM USELESS KNOWLEDGE -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 13.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 12 11:39:46 2014.