Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/254385/Gau-11133.inp" -scrdir="/scratch/webmo-13362/254385/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 11134. 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: EM64L-G09RevD.01 24-Apr-2013 14-Apr-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ---------------- C2H4 D2d twisted ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 Variables: B1 1.45086 B2 1.0904 B3 1.0904 B4 1.0904 B5 1.0904 A1 121.91218 A2 121.91218 A3 121.91218 A4 121.91218 D1 180. D2 90. D3 -90. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.450864 3 1 0 0.925593 0.000000 2.027268 4 1 0 -0.925593 0.000000 2.027268 5 1 0 0.000000 -0.925593 -0.576404 6 1 0 0.000000 0.925593 -0.576404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450864 0.000000 3 H 2.228573 1.090396 0.000000 4 H 2.228573 1.090396 1.851186 0.000000 5 H 1.090396 2.228573 2.914198 2.914198 0.000000 6 H 1.090396 2.228573 2.914198 2.914198 1.851186 6 6 H 0.000000 Stoichiometry C2H4(3) Framework group D2D[C2(C.C),2SGD(H2)] Deg. of freedom 3 Full point group D2D NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.725432 2 6 0 0.000000 0.000000 -0.725432 3 1 0 0.925593 0.000000 -1.301836 4 1 0 -0.925593 0.000000 -1.301836 5 1 0 0.000000 0.925593 1.301836 6 1 0 0.000000 -0.925593 1.301836 --------------------------------------------------------------------- Rotational constants (GHZ): 146.3295167 23.8509568 23.8509568 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 20 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 9 alpha electrons 7 beta electrons nuclear repulsion energy 31.7746306132 Hartrees. NAtoms= 6 NActive= 6 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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 38 RedAO= T EigKep= 2.25D-02 NBF= 20 2 8 8 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 20 2 8 8 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1) (B2) (A1) (B2) (A1) (E) (E) (E) (E) Virtual (B2) (A1) (E) (E) (B2) (A1) (E) (E) (B2) (A1) (E) (E) (E) (E) (B2) (A1) (B2) (B1) (E) (E) (A2) (A1) (B2) (A1) (E) (E) (B2) (A1) (B2) Beta Orbitals: Occupied (A1) (B2) (A1) (B2) (A1) (E) (E) Virtual (E) (E) (B2) (A1) (E) (E) (B2) (A1) (E) (E) (B2) (A1) (E) (E) (E) (E) (B2) (A1) (B2) (B1) (E) (E) (A2) (A1) (B2) (A1) (E) (E) (B2) (A1) (B2) The electronic state of the initial guess is 3-A1. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1161975. 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(UB3LYP) = -78.4856207318 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0100 = 0.0000 = 0.0000 = 1.0000 = 2.0040 S= 1.0013 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0040, after 2.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1) (B2) (A1) (B2) (E) (E) (A1) (E) (E) Virtual (B2) (A1) (E) (E) (B2) (A1) (E) (E) (B2) (A1) (E) (E) (E) (E) (B2) (A1) (B2) (B1) (A2) (E) (E) (A1) (B2) (A1) (E) (E) (B2) (A1) (B2) Beta Orbitals: Occupied (A1) (B2) (A1) (B2) (E) (E) (A1) Virtual (E) (E) (B2) (A1) (E) (E) (B2) (A1) (E) (E) (B2) (A1) (E) (E) (E) (E) (B2) (A1) (B2) (B1) (E) (E) (A2) (A1) (B2) (A1) (E) (E) (B2) (A1) (B2) The electronic state is 3-A1. Alpha occ. eigenvalues -- -10.19560 -10.19524 -0.75387 -0.60170 -0.43118 Alpha occ. eigenvalues -- -0.43118 -0.41219 -0.20651 -0.20651 Alpha virt. eigenvalues -- 0.11720 0.13820 0.19089 0.19089 0.27552 Alpha virt. eigenvalues -- 0.51315 0.54767 0.54767 0.60050 0.66167 Alpha virt. eigenvalues -- 0.69766 0.69766 0.87780 0.87780 0.90128 Alpha virt. eigenvalues -- 0.95902 1.00989 1.54789 1.75533 1.76097 Alpha virt. eigenvalues -- 1.76097 1.90656 1.94772 2.16371 2.42586 Alpha virt. eigenvalues -- 2.42586 2.59856 4.05366 4.21966 Beta occ. eigenvalues -- -10.18271 -10.18235 -0.70737 -0.56340 -0.40781 Beta occ. eigenvalues -- -0.40781 -0.39372 Beta virt. eigenvalues -- -0.04589 -0.04589 0.14177 0.15170 0.20395 Beta virt. eigenvalues -- 0.20395 0.29265 0.52383 0.61851 0.61851 Beta virt. eigenvalues -- 0.62985 0.68947 0.71733 0.71733 0.88931 Beta virt. eigenvalues -- 0.88931 0.92191 0.98385 1.04429 1.61458 Beta virt. eigenvalues -- 1.80909 1.80909 1.82446 1.95973 2.00895 Beta virt. eigenvalues -- 2.21561 2.45566 2.45566 2.62575 4.08886 Beta virt. eigenvalues -- 4.25661 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (B2)--O (E)--O Eigenvalues -- -10.19560 -10.19524 -0.75387 -0.60170 -0.43118 1 1 C 1S 0.70173 0.70191 -0.15636 -0.12897 0.00000 2 2S 0.03552 0.03585 0.30761 0.25987 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.44359 5 2PZ 0.00020 -0.00030 -0.07784 0.15606 0.00000 6 3S -0.00644 -0.01090 0.25646 0.28157 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.17384 9 3PZ -0.00079 0.00192 -0.00386 0.04880 0.00000 10 4XX -0.00694 -0.00675 -0.00769 -0.00470 0.00000 11 4YY -0.00716 -0.00707 -0.00252 0.00976 0.00000 12 4ZZ -0.00736 -0.00684 0.00522 -0.01272 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 0.01898 16 2 C 1S 0.70173 -0.70191 -0.15636 0.12897 0.00000 17 2S 0.03552 -0.03585 0.30761 -0.25987 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.16307 20 2PZ -0.00020 -0.00030 0.07784 0.15606 0.00000 21 3S -0.00644 0.01090 0.25646 -0.28157 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.08753 24 3PZ 0.00079 0.00192 0.00386 0.04880 0.00000 25 4XX -0.00716 0.00707 -0.00252 -0.00976 0.00000 26 4YY -0.00694 0.00675 -0.00769 0.00470 0.00000 27 4ZZ -0.00736 0.00684 0.00522 0.01272 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 0.01139 31 3 H 1S -0.00029 0.00010 0.08571 -0.13955 0.00000 32 2S 0.00177 -0.00127 0.01399 -0.05595 0.00000 33 4 H 1S -0.00029 0.00010 0.08571 -0.13955 0.00000 34 2S 0.00177 -0.00127 0.01399 -0.05595 0.00000 35 5 H 1S -0.00029 -0.00010 0.08571 0.13955 0.22561 36 2S 0.00177 0.00127 0.01399 0.05595 0.17738 37 6 H 1S -0.00029 -0.00010 0.08571 0.13955 -0.22561 38 2S 0.00177 0.00127 0.01399 0.05595 -0.17738 6 7 8 9 10 (E)--O (A1)--O (E)--O (E)--O (B2)--V Eigenvalues -- -0.43118 -0.41219 -0.20651 -0.20651 0.11720 1 1 C 1S 0.00000 0.01251 0.00000 0.00000 -0.11792 2 2S 0.00000 -0.03269 0.00000 0.00000 0.16194 3 2PX 0.16307 0.00000 0.58685 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.09782 0.00000 5 2PZ 0.00000 0.40918 0.00000 0.00000 0.04831 6 3S 0.00000 -0.01714 0.00000 0.00000 1.66287 7 3PX 0.08753 0.00000 0.51611 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.04394 0.00000 9 3PZ 0.00000 0.15612 0.00000 0.00000 0.13957 10 4XX 0.00000 0.00045 0.00000 0.00000 0.00828 11 4YY 0.00000 0.01707 0.00000 0.00000 -0.01726 12 4ZZ 0.00000 -0.00721 0.00000 0.00000 -0.02144 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.01139 0.00000 0.00484 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.03419 0.00000 16 2 C 1S 0.00000 0.01251 0.00000 0.00000 0.11792 17 2S 0.00000 -0.03269 0.00000 0.00000 -0.16194 18 2PX 0.44359 0.00000 -0.09782 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.58685 0.00000 20 2PZ 0.00000 -0.40918 0.00000 0.00000 0.04831 21 3S 0.00000 -0.01714 0.00000 0.00000 -1.66287 22 3PX 0.17384 0.00000 -0.04394 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.51611 0.00000 24 3PZ 0.00000 -0.15612 0.00000 0.00000 0.13957 25 4XX 0.00000 0.01707 0.00000 0.00000 0.01726 26 4YY 0.00000 0.00045 0.00000 0.00000 -0.00828 27 4ZZ 0.00000 -0.00721 0.00000 0.00000 0.02144 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.01898 0.00000 0.03419 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00484 0.00000 31 3 H 1S 0.22561 0.12202 -0.12395 0.00000 0.07442 32 2S 0.17738 0.10241 -0.17599 0.00000 0.92648 33 4 H 1S -0.22561 0.12202 0.12395 0.00000 0.07442 34 2S -0.17738 0.10241 0.17599 0.00000 0.92648 35 5 H 1S 0.00000 0.12202 0.00000 -0.12395 -0.07442 36 2S 0.00000 0.10241 0.00000 -0.17599 -0.92648 37 6 H 1S 0.00000 0.12202 0.00000 0.12395 -0.07442 38 2S 0.00000 0.10241 0.00000 0.17599 -0.92648 11 12 13 14 15 (A1)--V (E)--V (E)--V (B2)--V (A1)--V Eigenvalues -- 0.13820 0.19089 0.19089 0.27552 0.51315 1 1 C 1S -0.08436 0.00000 0.00000 0.07780 0.01668 2 2S 0.15660 0.00000 0.00000 -0.09437 0.22399 3 2PX 0.00000 0.03889 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.46685 0.00000 0.00000 5 2PZ 0.19352 0.00000 0.00000 0.29063 -0.59880 6 3S 1.36701 0.00000 0.00000 -1.81949 0.25227 7 3PX 0.00000 0.44346 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -1.50394 0.00000 0.00000 9 3PZ 0.56415 0.00000 0.00000 2.21280 1.01244 10 4XX -0.00387 0.00000 0.00000 0.00078 -0.01459 11 4YY -0.00607 0.00000 0.00000 -0.02611 -0.03206 12 4ZZ 0.00511 0.00000 0.00000 0.02883 0.11335 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.02643 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00481 0.00000 0.00000 16 2 C 1S -0.08436 0.00000 0.00000 -0.07780 0.01668 17 2S 0.15660 0.00000 0.00000 0.09437 0.22399 18 2PX 0.00000 -0.46685 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.03889 0.00000 0.00000 20 2PZ -0.19352 0.00000 0.00000 0.29063 0.59880 21 3S 1.36701 0.00000 0.00000 1.81949 0.25227 22 3PX 0.00000 -1.50394 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.44346 0.00000 0.00000 24 3PZ -0.56415 0.00000 0.00000 2.21280 -1.01244 25 4XX -0.00607 0.00000 0.00000 0.02611 -0.03206 26 4YY -0.00387 0.00000 0.00000 -0.00078 -0.01459 27 4ZZ 0.00511 0.00000 0.00000 -0.02883 0.11335 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.00481 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.02643 0.00000 0.00000 31 3 H 1S -0.03757 0.03922 0.00000 0.04278 -0.05299 32 2S -1.00819 1.64897 0.00000 0.51116 -0.15469 33 4 H 1S -0.03757 -0.03922 0.00000 0.04278 -0.05299 34 2S -1.00819 -1.64897 0.00000 0.51116 -0.15469 35 5 H 1S -0.03757 0.00000 0.03922 -0.04278 -0.05299 36 2S -1.00819 0.00000 1.64897 -0.51116 -0.15469 37 6 H 1S -0.03757 0.00000 -0.03922 -0.04278 -0.05299 38 2S -1.00819 0.00000 -1.64897 -0.51116 -0.15469 16 17 18 19 20 (E)--V (E)--V (B2)--V (A1)--V (E)--V Eigenvalues -- 0.54767 0.54767 0.60050 0.66167 0.69766 1 1 C 1S 0.00000 0.00000 -0.05509 -0.04172 0.00000 2 2S 0.00000 0.00000 0.02489 -0.60032 0.00000 3 2PX -1.04140 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.07936 0.00000 0.00000 -0.71821 5 2PZ 0.00000 0.00000 -0.67986 0.05417 0.00000 6 3S 0.00000 0.00000 -0.29545 1.29383 0.00000 7 3PX 1.05982 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.18226 0.00000 0.00000 2.31275 9 3PZ 0.00000 0.00000 1.26844 0.40631 0.00000 10 4XX 0.00000 0.00000 0.08554 0.05482 0.00000 11 4YY 0.00000 0.00000 -0.05807 -0.13825 0.00000 12 4ZZ 0.00000 0.00000 -0.11939 -0.06989 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00499 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00216 0.00000 0.00000 -0.14372 16 2 C 1S 0.00000 0.00000 0.05509 -0.04172 0.00000 17 2S 0.00000 0.00000 -0.02489 -0.60032 0.00000 18 2PX -0.07936 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -1.04140 0.00000 0.00000 0.19774 20 2PZ 0.00000 0.00000 -0.67986 -0.05417 0.00000 21 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0.03227 0.06832 0.00000 0.02555 32 2S -0.00146 0.01843 0.04170 0.00000 0.01470 33 4 H 1S -0.00199 0.03227 0.06832 0.00000 0.02555 34 2S -0.00146 0.01843 0.04170 0.00000 0.01470 35 5 H 1S 0.00000 -0.00014 0.00000 -0.00007 -0.00042 36 2S 0.00016 -0.00260 0.00000 -0.00228 -0.00561 37 6 H 1S 0.00000 -0.00014 0.00000 -0.00007 -0.00042 38 2S 0.00016 -0.00260 0.00000 -0.00228 -0.00561 21 22 23 24 25 21 3S 0.25023 22 3PX 0.00000 0.06208 23 3PY 0.00000 0.00000 0.27642 24 3PZ 0.00000 0.00000 0.00000 0.05324 25 4XX 0.00426 0.00000 0.00000 0.00000 0.00118 26 4YY -0.00818 0.00000 0.00000 0.00000 -0.00010 27 4ZZ 0.00046 0.00000 0.00000 0.00000 -0.00008 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 0.04125 0.03757 0.00000 0.01424 0.00303 32 2S 0.02633 0.03624 0.00000 0.01227 0.00227 33 4 H 1S 0.04125 0.03757 0.00000 0.01424 0.00303 34 2S 0.02633 0.03624 0.00000 0.01227 0.00227 35 5 H 1S -0.00200 0.00000 -0.00227 -0.00313 0.00000 36 2S -0.00633 0.00000 -0.01065 -0.00889 0.00010 37 6 H 1S -0.00200 0.00000 -0.00227 -0.00313 0.00000 38 2S -0.00633 0.00000 -0.01065 -0.00889 0.00010 26 27 28 29 30 26 4YY 0.00122 27 4ZZ -0.00003 0.00069 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00191 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00028 31 3 H 1S -0.00071 -0.00056 0.00000 0.00346 0.00000 32 2S -0.00081 -0.00087 0.00000 0.00083 0.00000 33 4 H 1S -0.00071 -0.00056 0.00000 0.00346 0.00000 34 2S -0.00081 -0.00087 0.00000 0.00083 0.00000 35 5 H 1S 0.00000 0.00002 0.00000 0.00000 0.00004 36 2S 0.00007 -0.00003 0.00000 0.00000 0.00019 37 6 H 1S 0.00000 0.00002 0.00000 0.00000 0.00004 38 2S 0.00007 -0.00003 0.00000 0.00000 0.00019 31 32 33 34 35 31 3 H 1S 0.21040 32 2S 0.10451 0.13548 33 4 H 1S -0.00049 -0.00801 0.21040 34 2S -0.00801 -0.02603 0.10451 0.13548 35 5 H 1S 0.00000 0.00013 0.00000 0.00013 0.21040 36 2S 0.00013 0.00128 0.00013 0.00128 0.10451 37 6 H 1S 0.00000 0.00013 0.00000 0.00013 -0.00049 38 2S 0.00013 0.00128 0.00013 0.00128 -0.00801 36 37 38 36 2S 0.13548 37 6 H 1S -0.00801 0.21040 38 2S -0.02603 0.10451 0.13548 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.99161 0.99570 0.99591 -0.00022 2 2S 0.69771 0.35789 0.33981 0.01808 3 2PX 0.56868 0.54942 0.01926 0.53015 4 2PY 0.72162 0.36585 0.35577 0.01009 5 2PZ 0.72123 0.36048 0.36075 -0.00027 6 3S 0.62223 0.33395 0.28828 0.04567 7 3PX 0.43874 0.42006 0.01868 0.40137 8 3PY 0.30487 0.15266 0.15222 0.00044 9 3PZ 0.23384 0.11373 0.12011 -0.00638 10 4XX -0.02503 -0.00634 -0.01869 0.01235 11 4YY 0.01408 0.00304 0.01104 -0.00799 12 4ZZ 0.00572 -0.00144 0.00715 -0.00859 13 4XY 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00265 0.00139 0.00126 0.00013 15 4YZ 0.01469 0.01181 0.00288 0.00893 16 2 C 1S 1.99161 0.99570 0.99591 -0.00022 17 2S 0.69771 0.35789 0.33981 0.01808 18 2PX 0.72162 0.36585 0.35577 0.01009 19 2PY 0.56868 0.54942 0.01926 0.53015 20 2PZ 0.72123 0.36048 0.36075 -0.00027 21 3S 0.62223 0.33395 0.28828 0.04567 22 3PX 0.30487 0.15266 0.15222 0.00044 23 3PY 0.43874 0.42006 0.01868 0.40137 24 3PZ 0.23384 0.11373 0.12011 -0.00638 25 4XX 0.01408 0.00304 0.01104 -0.00799 26 4YY -0.02503 -0.00634 -0.01869 0.01235 27 4ZZ 0.00572 -0.00144 0.00715 -0.00859 28 4XY 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.01469 0.01181 0.00288 0.00893 30 4YZ 0.00265 0.00139 0.00126 0.00013 31 3 H 1S 0.52113 0.26529 0.25584 0.00945 32 2S 0.32255 0.15561 0.16694 -0.01134 33 4 H 1S 0.52113 0.26529 0.25584 0.00945 34 2S 0.32255 0.15561 0.16694 -0.01134 35 5 H 1S 0.52113 0.26529 0.25584 0.00945 36 2S 0.32255 0.15561 0.16694 -0.01134 37 6 H 1S 0.52113 0.26529 0.25584 0.00945 38 2S 0.32255 0.15561 0.16694 -0.01134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.239870 0.416318 -0.043834 -0.043834 0.372056 0.372056 2 C 0.416318 5.239870 0.372056 0.372056 -0.043834 -0.043834 3 H -0.043834 0.372056 0.554900 -0.042537 0.001549 0.001549 4 H -0.043834 0.372056 -0.042537 0.554900 0.001549 0.001549 5 H 0.372056 -0.043834 0.001549 0.001549 0.554900 -0.042537 6 H 0.372056 -0.043834 0.001549 0.001549 -0.042537 0.554900 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.097255 -0.054892 -0.023223 -0.023223 0.003926 0.003926 2 C -0.054892 1.097255 0.003926 0.003926 -0.023223 -0.023223 3 H -0.023223 0.003926 0.033001 -0.015699 0.000055 0.000055 4 H -0.023223 0.003926 -0.015699 0.033001 0.000055 0.000055 5 H 0.003926 -0.023223 0.000055 0.000055 0.033001 -0.015699 6 H 0.003926 -0.023223 0.000055 0.000055 -0.015699 0.033001 Mulliken charges and spin densities: 1 2 1 C -0.312633 1.003771 2 C -0.312633 1.003771 3 H 0.156316 -0.001885 4 H 0.156316 -0.001885 5 H 0.156316 -0.001885 6 H 0.156316 -0.001885 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.000000 1.000000 2 C 0.000000 1.000000 Electronic spatial extent (au): = 88.6898 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= -13.6585 YY= -13.6585 ZZ= -12.6200 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3462 YY= -0.3462 ZZ= 0.6924 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= -1.8416 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.8416 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -21.0335 YYYY= -21.0335 ZZZZ= -76.0497 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.6029 XXZZ= -15.7313 YYZZ= -15.7313 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.177463061324D+01 E-N=-2.448036307146D+02 KE= 7.770693009632D+01 Symmetry A1 KE= 7.142823529680D+01 Symmetry A2 KE= 4.908619606556D-33 Symmetry B1 KE= 3.139347399761D+00 Symmetry B2 KE= 3.139347399761D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.195603 15.868252 2 (B2)--O -10.195244 15.874782 3 (A1)--O -0.753870 1.455662 4 (B2)--O -0.601701 1.317751 5 (E)--O -0.431176 0.971686 6 (E)--O -0.431176 0.971686 7 (A1)--O -0.412190 1.229326 8 (E)--O -0.206510 1.209605 9 (E)--O -0.206510 1.209605 10 (B2)--V 0.117198 1.122270 11 (A1)--V 0.138197 0.971126 12 (E)--V 0.190892 0.948895 13 (E)--V 0.190892 0.948895 14 (B2)--V 0.275522 1.313087 15 (A1)--V 0.513150 1.543741 16 (E)--V 0.547668 2.076657 17 (E)--V 0.547668 2.076657 18 (B2)--V 0.600500 2.354251 19 (A1)--V 0.661665 1.611397 20 (E)--V 0.697658 1.700766 21 (E)--V 0.697658 1.700766 22 (E)--V 0.877800 2.643617 23 (E)--V 0.877800 2.643617 24 (B2)--V 0.901284 2.679290 25 (A1)--V 0.959017 2.487827 26 (B2)--V 1.009887 2.138043 27 (B1)--V 1.547889 2.686660 28 (A2)--V 1.755333 2.925132 29 (E)--V 1.760974 2.982306 30 (E)--V 1.760974 2.982306 31 (A1)--V 1.906556 3.237855 32 (B2)--V 1.947717 3.194521 33 (A1)--V 2.163714 3.491467 34 (E)--V 2.425861 3.791210 35 (E)--V 2.425861 3.791210 36 (B2)--V 2.598562 4.394125 37 (A1)--V 4.053660 10.036340 38 (B2)--V 4.219655 9.917960 Orbital energies and kinetic energies (beta): 1 2 1 (A1)--O -10.182714 15.889752 2 (B2)--O -10.182350 15.896308 3 (A1)--O -0.707366 1.419936 4 (B2)--O -0.563402 1.250361 5 (E)--O -0.407814 0.958056 6 (E)--O -0.407814 0.958056 7 (A1)--O -0.393722 1.226104 8 (E)--V -0.045891 1.025442 9 (E)--V -0.045891 1.025442 10 (B2)--V 0.141768 1.074887 11 (A1)--V 0.151697 0.970748 12 (E)--V 0.203952 0.950506 13 (E)--V 0.203952 0.950506 14 (B2)--V 0.292647 1.297565 15 (A1)--V 0.523834 1.534408 16 (E)--V 0.618509 2.224277 17 (E)--V 0.618509 2.224277 18 (B2)--V 0.629854 2.484531 19 (A1)--V 0.689468 1.612727 20 (E)--V 0.717326 1.721846 21 (E)--V 0.717326 1.721846 22 (E)--V 0.889315 2.665852 23 (E)--V 0.889315 2.665852 24 (B2)--V 0.921905 2.701002 25 (A1)--V 0.983848 2.522848 26 (B2)--V 1.044288 2.111982 27 (B1)--V 1.614578 2.686660 28 (E)--V 1.809091 2.992675 29 (E)--V 1.809091 2.992675 30 (A2)--V 1.824456 2.925132 31 (A1)--V 1.959728 3.264550 32 (B2)--V 2.008954 3.197107 33 (A1)--V 2.215611 3.453481 34 (E)--V 2.455656 3.786086 35 (E)--V 2.455656 3.786086 36 (B2)--V 2.625746 4.372150 37 (A1)--V 4.088865 10.038438 38 (B2)--V 4.256606 9.920187 Total kinetic energy from orbitals= 7.770693009632D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.07045 39.60079 14.13055 13.20940 2 C(13) 0.07045 39.60079 14.13055 13.20940 3 H(1) 0.00985 22.02184 7.85794 7.34570 4 H(1) 0.00985 22.02184 7.85794 7.34570 5 H(1) 0.00985 22.02184 7.85794 7.34570 6 H(1) 0.00985 22.02184 7.85794 7.34570 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 1.068795 -0.545269 -0.523526 2 Atom -0.545269 1.068795 -0.523526 3 Atom 0.032323 -0.015743 -0.016580 4 Atom 0.032323 -0.015743 -0.016580 5 Atom -0.015743 0.032323 -0.016580 6 Atom -0.015743 0.032323 -0.016580 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 -0.074196 0.000000 4 Atom 0.000000 0.074196 0.000000 5 Atom 0.000000 0.000000 0.074196 6 Atom 0.000000 0.000000 -0.074196 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.5453 -73.170 -26.109 -24.407 0.0000 1.0000 0.0000 1 C(13) Bbb -0.5235 -70.252 -25.068 -23.434 0.0000 0.0000 1.0000 Bcc 1.0688 143.422 51.177 47.840 1.0000 0.0000 0.0000 Baa -0.5453 -73.170 -26.109 -24.407 1.0000 0.0000 0.0000 2 C(13) Bbb -0.5235 -70.252 -25.068 -23.434 0.0000 0.0000 1.0000 Bcc 1.0688 143.422 51.177 47.840 0.0000 1.0000 0.0000 Baa -0.0702 -37.482 -13.374 -12.503 0.5861 0.0000 0.8102 3 H(1) Bbb -0.0157 -8.400 -2.997 -2.802 0.0000 1.0000 0.0000 Bcc 0.0860 45.882 16.372 15.304 0.8102 0.0000 -0.5861 Baa -0.0702 -37.482 -13.374 -12.503 -0.5861 0.0000 0.8102 4 H(1) Bbb -0.0157 -8.400 -2.997 -2.802 0.0000 1.0000 0.0000 Bcc 0.0860 45.882 16.372 15.304 0.8102 0.0000 0.5861 Baa -0.0702 -37.482 -13.374 -12.503 0.0000 -0.5861 0.8102 5 H(1) Bbb -0.0157 -8.400 -2.997 -2.802 1.0000 0.0000 0.0000 Bcc 0.0860 45.882 16.372 15.304 0.0000 0.8102 0.5861 Baa -0.0702 -37.482 -13.374 -12.503 0.0000 0.5861 0.8102 6 H(1) Bbb -0.0157 -8.400 -2.997 -2.802 1.0000 0.0000 0.0000 Bcc 0.0860 45.882 16.372 15.304 0.0000 0.8102 -0.5861 --------------------------------------------------------------------------------- Running external command "gaunbo6 R" input file "/scratch/webmo-13362/254385/Gau-11134.EIn" output file "/scratch/webmo-13362/254385/Gau-11134.EOu" message file "/scratch/webmo-13362/254385/Gau-11134.EMs" fchk file "/scratch/webmo-13362/254385/Gau-11134.EFC" mat. el file "/scratch/webmo-13362/254385/Gau-11134.EUF" Writing Wrt12E file "/scratch/webmo-13362/254385/Gau-11134.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 741 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write BETA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write BETA MO COEFFICIENTS from file 10526 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write BETA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write BETA SCF DENSITY MATRIX from file 10530 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. Write BETA FOCK MATRIX from file 10538 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C2H4 D2d twisted NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Spin ----------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 0.00000 2 C 1 s Val( 2s) 1.12619 0.03154 3 C 1 s Ryd( 3s) 0.00066 0.00002 4 C 1 s Ryd( 4s) 0.00001 0.00000 5 C 1 px Val( 2p) 0.99932 0.92661 6 C 1 px Ryd( 3p) 0.00654 0.00571 7 C 1 py Val( 2p) 1.17853 0.00519 8 C 1 py Ryd( 3p) 0.00018 0.00012 9 C 1 pz Val( 2p) 1.07537 -0.00169 10 C 1 pz Ryd( 3p) 0.00242 -0.00007 11 C 1 dxy Ryd( 3d) 0.00000 0.00000 12 C 1 dxz Ryd( 3d) 0.00010 0.00000 13 C 1 dyz Ryd( 3d) 0.00169 0.00089 14 C 1 dx2y2 Ryd( 3d) 0.00120 -0.00069 15 C 1 dz2 Ryd( 3d) 0.00089 -0.00025 16 C 2 s Cor( 1s) 2.00000 0.00000 17 C 2 s Val( 2s) 1.12619 0.03154 18 C 2 s Ryd( 3s) 0.00066 0.00002 19 C 2 s Ryd( 4s) 0.00001 0.00000 20 C 2 px Val( 2p) 1.17853 0.00519 21 C 2 px Ryd( 3p) 0.00018 0.00012 22 C 2 py Val( 2p) 0.99932 0.92661 23 C 2 py Ryd( 3p) 0.00654 0.00571 24 C 2 pz Val( 2p) 1.07537 -0.00169 25 C 2 pz Ryd( 3p) 0.00242 -0.00007 26 C 2 dxy Ryd( 3d) 0.00000 0.00000 27 C 2 dxz Ryd( 3d) 0.00169 0.00089 28 C 2 dyz Ryd( 3d) 0.00010 0.00000 29 C 2 dx2y2 Ryd( 3d) 0.00120 -0.00069 30 C 2 dz2 Ryd( 3d) 0.00089 -0.00025 31 H 3 s Val( 1s) 0.80246 0.01547 32 H 3 s Ryd( 2s) 0.00099 0.00084 33 H 4 s Val( 1s) 0.80246 0.01547 34 H 4 s Ryd( 2s) 0.00099 0.00084 35 H 5 s Val( 1s) 0.80246 0.01547 36 H 5 s Ryd( 2s) 0.00099 0.00084 37 H 6 s Val( 1s) 0.80246 0.01547 38 H 6 s Ryd( 2s) 0.00099 0.00084 Summary of Natural Population Analysis: Natural Population Natural Natural --------------------------------------------- Spin Atom No Charge Core Valence Rydberg Total Density ------------------------------------------------------------------------------- C 1 -0.39310 2.00000 4.37941 0.01370 6.39310 0.96738 C 2 -0.39310 2.00000 4.37941 0.01370 6.39310 0.96738 H 3 0.19655 0.00000 0.80246 0.00099 0.80345 0.01631 H 4 0.19655 0.00000 0.80246 0.00099 0.80345 0.01631 H 5 0.19655 0.00000 0.80246 0.00099 0.80345 0.01631 H 6 0.19655 0.00000 0.80246 0.00099 0.80345 0.01631 =============================================================================== * Total * 0.00000 3.99999 11.96866 0.03135 16.00000 2.00000 Natural Population --------------------------------------------------------- Core 3.99999 ( 99.9998% of 4) Valence 11.96866 ( 99.7388% of 12) Natural Minimal Basis 15.96865 ( 99.8040% of 16) Natural Rydberg Basis 0.03135 ( 0.1960% of 16) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.13)2p( 3.25)3p( 0.01) C 2 [core]2s( 1.13)2p( 3.25)3p( 0.01) H 3 1s( 0.80) H 4 1s( 0.80) H 5 1s( 0.80) H 6 1s( 0.80) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.00000 -10.19539 2 C 1 s Val( 2s) 0.57887 -0.24057 3 C 1 s Ryd( 3s) 0.00034 0.94852 4 C 1 s Ryd( 4s) 0.00001 4.05645 5 C 1 px Val( 2p) 0.96297 -0.20190 6 C 1 px Ryd( 3p) 0.00613 0.55935 7 C 1 py Val( 2p) 0.59186 -0.04729 8 C 1 py Ryd( 3p) 0.00015 0.71846 9 C 1 pz Val( 2p) 0.53684 -0.02643 10 C 1 pz Ryd( 3p) 0.00118 0.54570 11 C 1 dxy Ryd( 3d) 0.00000 1.65161 12 C 1 dxz Ryd( 3d) 0.00005 1.87641 13 C 1 dyz Ryd( 3d) 0.00129 2.19865 14 C 1 dx2y2 Ryd( 3d) 0.00026 1.98234 15 C 1 dz2 Ryd( 3d) 0.00032 2.22812 16 C 2 s Cor( 1s) 1.00000 -10.19539 17 C 2 s Val( 2s) 0.57887 -0.24057 18 C 2 s Ryd( 3s) 0.00034 0.94852 19 C 2 s Ryd( 4s) 0.00001 4.05645 20 C 2 px Val( 2p) 0.59186 -0.04729 21 C 2 px Ryd( 3p) 0.00015 0.71846 22 C 2 py Val( 2p) 0.96297 -0.20190 23 C 2 py Ryd( 3p) 0.00613 0.55935 24 C 2 pz Val( 2p) 0.53684 -0.02643 25 C 2 pz Ryd( 3p) 0.00118 0.54570 26 C 2 dxy Ryd( 3d) 0.00000 1.65161 27 C 2 dxz Ryd( 3d) 0.00129 2.19865 28 C 2 dyz Ryd( 3d) 0.00005 1.87641 29 C 2 dx2y2 Ryd( 3d) 0.00026 1.98234 30 C 2 dz2 Ryd( 3d) 0.00032 2.22812 31 H 3 s Val( 1s) 0.40896 0.08214 32 H 3 s Ryd( 2s) 0.00091 0.62515 33 H 4 s Val( 1s) 0.40896 0.08214 34 H 4 s Ryd( 2s) 0.00091 0.62515 35 H 5 s Val( 1s) 0.40896 0.08214 36 H 5 s Ryd( 2s) 0.00091 0.62515 37 H 6 s Val( 1s) 0.40896 0.08214 38 H 6 s Ryd( 2s) 0.00091 0.62515 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.68024 1.00000 2.67053 0.00971 3.68024 C 2 -0.68024 1.00000 2.67053 0.00971 3.68024 H 3 0.09012 0.00000 0.40896 0.00091 0.40988 H 4 0.09012 0.00000 0.40896 0.00091 0.40988 H 5 0.09012 0.00000 0.40896 0.00091 0.40988 H 6 0.09012 0.00000 0.40896 0.00091 0.40988 ==================================================================== * Total * -1.00000 2.00000 6.97693 0.02308 9.00000 Natural Population --------------------------------------------------------- Core 2.00000 ( 99.9998% of 2) Valence 6.97693 ( 99.6704% of 7) Natural Minimal Basis 8.97692 ( 99.7436% of 9) Natural Rydberg Basis 0.02308 ( 0.2564% of 9) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.58)2p( 2.09)3p( 0.01) C 2 [core]2s( 0.58)2p( 2.09)3p( 0.01) H 3 1s( 0.41) H 4 1s( 0.41) H 5 1s( 0.41) H 6 1s( 0.41) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 0.95 8.92602 0.07398 2 5 0 2 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 2.00000 (100.000% of 2) Valence Lewis 6.92603 ( 98.943% of 7) ================== ============================= Total Lewis 8.92602 ( 99.178% of 9) ----------------------------------------------------- Valence non-Lewis 0.06423 ( 0.714% of 9) Rydberg non-Lewis 0.00975 ( 0.108% of 9) ================== ============================= Total non-Lewis 0.07398 ( 0.822% of 9) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (0.96708) LP ( 1) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.9979 -0.0653 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0022 0.0000 0.0000 0.0000 4. (0.96708) LP ( 1) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 -0.0653 0.0000 0.0000 0.0000 0.0000 0.0022 0.0000 0.0000 5. (0.99982) BD ( 1) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 35.60%)p 1.81( 64.34%)d 0.00( 0.06%) 0.0000 0.5964 -0.0178 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.8012 -0.0381 0.0000 0.0000 0.0000 0.0051 0.0234 ( 50.00%) 0.7071* C 2 s( 35.60%)p 1.81( 64.34%)d 0.00( 0.06%) 0.0000 0.5964 -0.0178 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8012 0.0381 0.0000 0.0000 0.0000 -0.0051 0.0234 6. (0.99801) BD ( 1) C 1- H 5 ( 59.99%) 0.7745* C 1 s( 32.22%)p 2.10( 67.69%)d 0.00( 0.09%) 0.0000 0.5675 0.0119 -0.0007 0.0000 0.0000 0.7066 0.0075 0.4211 0.0164 0.0000 0.0000 0.0255 -0.0140 -0.0061 ( 40.01%) 0.6325* H 5 s(100.00%) 1.0000 0.0048 7. (0.99801) BD ( 1) C 1- H 6 ( 59.99%) 0.7745* C 1 s( 32.22%)p 2.10( 67.69%)d 0.00( 0.09%) 0.0000 0.5675 0.0119 -0.0007 0.0000 0.0000 -0.7066 -0.0075 0.4211 0.0164 0.0000 0.0000 -0.0255 -0.0140 -0.0061 ( 40.01%) 0.6325* H 6 s(100.00%) 1.0000 0.0048 8. (0.99801) BD ( 1) C 2- H 3 ( 59.99%) 0.7745* C 2 s( 32.22%)p 2.10( 67.69%)d 0.00( 0.09%) 0.0000 0.5675 0.0119 -0.0007 0.7066 0.0075 0.0000 0.0000 -0.4211 -0.0164 0.0000 -0.0255 0.0000 0.0140 -0.0061 ( 40.01%) 0.6325* H 3 s(100.00%) 1.0000 0.0048 9. (0.99801) BD ( 1) C 2- H 4 ( 59.99%) 0.7745* C 2 s( 32.22%)p 2.10( 67.69%)d 0.00( 0.09%) 0.0000 0.5675 0.0119 -0.0007 -0.7066 -0.0075 0.0000 0.0000 -0.4211 -0.0164 0.0000 0.0255 0.0000 0.0140 -0.0061 ( 40.01%) 0.6325* H 4 s(100.00%) 1.0000 0.0048 ---------------- non-Lewis ---------------------------------------------------- 10. (0.00002) BD*( 1) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 35.60%)p 1.81( 64.34%)d 0.00( 0.06%) ( 50.00%) -0.7071* C 2 s( 35.60%)p 1.81( 64.34%)d 0.00( 0.06%) 11. (0.01605) BD*( 1) C 1- H 5 ( 40.01%) 0.6325* C 1 s( 32.22%)p 2.10( 67.69%)d 0.00( 0.09%) 0.0000 -0.5675 -0.0119 0.0007 0.0000 0.0000 -0.7066 -0.0075 -0.4211 -0.0164 0.0000 0.0000 -0.0255 0.0140 0.0061 ( 59.99%) -0.7745* H 5 s(100.00%) -1.0000 -0.0048 12. (0.01605) BD*( 1) C 1- H 6 ( 40.01%) 0.6325* C 1 s( 32.22%)p 2.10( 67.69%)d 0.00( 0.09%) 0.0000 -0.5675 -0.0119 0.0007 0.0000 0.0000 0.7066 0.0075 -0.4211 -0.0164 0.0000 0.0000 0.0255 0.0140 0.0061 ( 59.99%) -0.7745* H 6 s(100.00%) -1.0000 -0.0048 13. (0.01605) BD*( 1) C 2- H 3 ( 40.01%) 0.6325* C 2 s( 32.22%)p 2.10( 67.69%)d 0.00( 0.09%) 0.0000 -0.5675 -0.0119 0.0007 -0.7066 -0.0075 0.0000 0.0000 0.4211 0.0164 0.0000 0.0255 0.0000 -0.0140 0.0061 ( 59.99%) -0.7745* H 3 s(100.00%) -1.0000 -0.0048 14. (0.01605) BD*( 1) C 2- H 4 ( 40.01%) 0.6325* C 2 s( 32.22%)p 2.10( 67.69%)d 0.00( 0.09%) 0.0000 -0.5675 -0.0119 0.0007 0.7066 0.0075 0.0000 0.0000 0.4211 0.0164 0.0000 -0.0255 0.0000 -0.0140 0.0061 ( 59.99%) -0.7745* H 4 s(100.00%) -1.0000 -0.0048 15. (0.00206) RY ( 1) C 1 s( 0.00%)p 1.00( 97.80%)d 0.02( 2.20%) 0.0000 0.0000 0.0000 0.0000 0.0642 0.9869 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1482 0.0000 0.0000 0.0000 16. (0.00081) RY ( 2) C 1 s( 0.00%)p 1.00( 8.03%)d11.45( 91.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0317 -0.2816 0.0000 0.0000 0.0000 0.0000 0.9590 0.0000 0.0000 17. (0.00014) RY ( 3) C 1 s( 7.84%)p11.55( 90.53%)d 0.21( 1.63%) 0.0000 0.0037 0.2025 0.1933 0.0000 0.0000 0.0000 0.0000 -0.0508 0.9501 0.0000 0.0000 0.0000 -0.0509 -0.1172 18. (0.00000) RY ( 4) C 1 s( 0.00%)p 1.00( 92.10%)d 0.09( 7.90%) 19. (0.00000) RY ( 5) C 1 s( 67.90%)p 0.12( 8.12%)d 0.35( 23.98%) 20. (0.00000) RY ( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY ( 7) C 1 s( 0.00%)p 1.00( 2.20%)d44.54( 97.80%) 22. (0.00000) RY ( 8) C 1 s( 91.55%)p 0.02( 1.38%)d 0.08( 7.06%) 23. (0.00000) RY ( 9) C 1 s( 6.84%)p 0.01( 0.04%)d13.62( 93.12%) 24. (0.00000) RY (10) C 1 s( 25.83%)p 0.00( 0.07%)d 2.87( 74.10%) 25. (0.00206) RY ( 1) C 2 s( 0.00%)p 1.00( 97.80%)d 0.02( 2.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0642 0.9869 0.0000 0.0000 0.0000 0.0000 0.1482 0.0000 0.0000 26. (0.00081) RY ( 2) C 2 s( 0.00%)p 1.00( 8.03%)d11.45( 91.97%) 0.0000 0.0000 0.0000 0.0000 0.0317 0.2816 0.0000 0.0000 0.0000 0.0000 0.0000 0.9590 0.0000 0.0000 0.0000 27. (0.00014) RY ( 3) C 2 s( 7.84%)p11.55( 90.53%)d 0.21( 1.63%) 0.0000 0.0037 0.2025 0.1933 0.0000 0.0000 0.0000 0.0000 0.0508 -0.9501 0.0000 0.0000 0.0000 0.0509 -0.1172 28. (0.00000) RY ( 4) C 2 s( 91.55%)p 0.02( 1.38%)d 0.08( 7.06%) 29. (0.00000) RY ( 5) C 2 s( 67.90%)p 0.12( 8.12%)d 0.35( 23.98%) 30. (0.00000) RY ( 6) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY ( 7) C 2 s( 0.00%)p 1.00( 92.10%)d 0.09( 7.90%) 32. (0.00000) RY ( 8) C 2 s( 0.00%)p 1.00( 2.20%)d44.54( 97.80%) 33. (0.00000) RY ( 9) C 2 s( 6.84%)p 0.01( 0.04%)d13.62( 93.12%) 34. (0.00000) RY (10) C 2 s( 25.83%)p 0.00( 0.07%)d 2.87( 74.10%) 35. (0.00093) RY ( 1) H 3 s(100.00%) -0.0048 1.0000 36. (0.00093) RY ( 1) H 4 s(100.00%) -0.0048 1.0000 37. (0.00093) RY ( 1) H 5 s(100.00%) -0.0048 1.0000 38. (0.00093) RY ( 1) H 6 s(100.00%) -0.0048 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 3. LP ( 1) C 1 -- -- 89.9 0.0 -- -- -- -- 4. LP ( 1) C 2 -- -- 90.1 90.0 -- -- -- -- 6. BD ( 1) C 1- H 5 58.1 90.0 59.4 90.0 1.3 -- -- -- 7. BD ( 1) C 1- H 6 58.1 270.0 59.4 270.0 1.3 -- -- -- 8. BD ( 1) C 2- H 3 121.9 0.0 120.6 0.0 1.3 -- -- -- 9. BD ( 1) C 2- H 4 121.9 180.0 120.6 180.0 1.3 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.25 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 3. LP ( 1) C 1 13. BD*( 1) C 2- H 3 5.50 0.67 0.077 3. LP ( 1) C 1 14. BD*( 1) C 2- H 4 5.50 0.67 0.077 3. LP ( 1) C 1 26. RY ( 2) C 2 0.56 2.34 0.046 4. LP ( 1) C 2 11. BD*( 1) C 1- H 5 5.50 0.67 0.077 4. LP ( 1) C 2 12. BD*( 1) C 1- H 6 5.50 0.67 0.077 4. LP ( 1) C 2 16. RY ( 2) C 1 0.56 2.34 0.046 6. BD ( 1) C 1- H 5 25. RY ( 1) C 2 0.61 1.07 0.032 7. BD ( 1) C 1- H 6 25. RY ( 1) C 2 0.61 1.07 0.032 8. BD ( 1) C 2- H 3 15. RY ( 1) C 1 0.61 1.07 0.032 9. BD ( 1) C 2- H 4 15. RY ( 1) C 1 0.61 1.07 0.032 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C2H4) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.00000 -10.19539 2. CR ( 1) C 2 1.00000 -10.19539 3. LP ( 1) C 1 0.96708 -0.20546 13(v),14(v),26(v) 4. LP ( 1) C 2 0.96708 -0.20546 11(v),12(v),16(v) 5. BD ( 1) C 1- C 2 0.99982 -0.58643 6. BD ( 1) C 1- H 5 0.99801 -0.49988 25(v) 7. BD ( 1) C 1- H 6 0.99801 -0.49988 25(v) 8. BD ( 1) C 2- H 3 0.99801 -0.49988 15(v) 9. BD ( 1) C 2- H 4 0.99801 -0.49988 15(v) ------ non-Lewis ---------------------------------- 10. BD*( 1) C 1- C 2 0.00002 0.48275 11. BD*( 1) C 1- H 5 0.01605 0.46493 12. BD*( 1) C 1- H 6 0.01605 0.46493 13. BD*( 1) C 2- H 3 0.01605 0.46493 14. BD*( 1) C 2- H 4 0.01605 0.46493 15. RY ( 1) C 1 0.00206 0.57400 16. RY ( 2) C 1 0.00081 2.13759 17. RY ( 3) C 1 0.00014 0.71815 18. RY ( 4) C 1 0.00000 0.77280 19. RY ( 5) C 1 0.00000 3.22489 20. RY ( 6) C 1 0.00000 1.65161 21. RY ( 7) C 1 0.00000 1.86532 22. RY ( 8) C 1 0.00000 1.17483 23. RY ( 9) C 1 0.00000 1.94905 24. RY (10) C 1 0.00000 2.67804 25. RY ( 1) C 2 0.00206 0.57400 26. RY ( 2) C 2 0.00081 2.13759 27. RY ( 3) C 2 0.00014 0.71815 28. RY ( 4) C 2 0.00000 1.17483 29. RY ( 5) C 2 0.00000 3.22489 30. RY ( 6) C 2 0.00000 1.65161 31. RY ( 7) C 2 0.00000 0.77280 32. RY ( 8) C 2 0.00000 1.86532 33. RY ( 9) C 2 0.00000 1.94905 34. RY (10) C 2 0.00000 2.67804 35. RY ( 1) H 3 0.00093 0.62247 36. RY ( 1) H 4 0.00093 0.62247 37. RY ( 1) H 5 0.00093 0.62247 38. RY ( 1) H 6 0.00093 0.62247 ------------------------------- Total Lewis 8.92602 ( 99.1781%) Valence non-Lewis 0.06423 ( 0.7136%) Rydberg non-Lewis 0.00975 ( 0.1083%) ------------------------------- Total unit 1 9.00000 (100.0000%) Charge unit 1 -1.00000 NATURAL RESONANCE THEORY ANALYSIS, alpha spin: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 876984 words of 99983554 available 1 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 1 bonding pattern(s); 1 was retained Delocalization list threshold set to 0.50 kcal/mol for reference 1 Reference 1: rho*=0.07398, f(w)=0.90556 converged after 3 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.07398 0.00922 0.90556 0.93065 0.93065 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 ---- --- --- --- --- --- --- 1. C 1 1 0 0 1 1 2. C 1 1 1 1 0 0 3. H 0 1 0 0 0 0 4. H 0 1 0 0 0 0 5. H 1 0 0 0 0 0 6. H 1 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 93.44 2 1.64 C 1- C 2, ( C 2- H 3), ( C 1), H 3 3 1.64 C 1- C 2, ( C 2- H 4), ( C 1), H 4 4 1.64 C 1- C 2, ( C 1- H 5), ( C 2), H 5 5 1.64 C 1- C 2, ( C 1- H 6), ( C 2), H 6 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 ---- ------ ------ ------ ------ ------ ------ 1. C t 0.4836 0.5328 0.0000 0.0000 0.4918 0.4918 c --- 0.5004 0.0000 0.0000 0.3935 0.3935 i --- 0.0324 0.0000 0.0000 0.0982 0.0982 2. C t 0.5328 0.4836 0.4918 0.4918 0.0000 0.0000 c 0.5004 --- 0.3935 0.3935 0.0000 0.0000 i 0.0324 --- 0.0982 0.0982 0.0000 0.0000 3. H t 0.0000 0.4918 0.0082 0.0000 0.0000 0.0000 c 0.0000 0.3935 --- 0.0000 0.0000 0.0000 i 0.0000 0.0982 --- 0.0000 0.0000 0.0000 4. H t 0.0000 0.4918 0.0000 0.0082 0.0000 0.0000 c 0.0000 0.3935 0.0000 --- 0.0000 0.0000 i 0.0000 0.0982 0.0000 --- 0.0000 0.0000 5. H t 0.4918 0.0000 0.0000 0.0000 0.0082 0.0000 c 0.3935 0.0000 0.0000 0.0000 --- 0.0000 i 0.0982 0.0000 0.0000 0.0000 --- 0.0000 6. H t 0.4918 0.0000 0.0000 0.0000 0.0000 0.0082 c 0.3935 0.0000 0.0000 0.0000 0.0000 --- i 0.0982 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 1.5164 1.2875 0.2289 2. C 1.5164 1.2875 0.2289 3. H 0.4918 0.3935 0.0982 4. H 0.4918 0.3935 0.0982 5. H 0.4918 0.3935 0.0982 6. H 0.4918 0.3935 0.0982 $NRTSTRA STR ! Wgt = 93.44% LONE 1 1 2 1 END BOND S 1 2 S 1 5 S 1 6 S 2 3 S 2 4 END END $END *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.00000 -10.18250 2 C 1 s Val( 2s) 0.54733 -0.16592 3 C 1 s Ryd( 3s) 0.00032 0.98615 4 C 1 s Ryd( 4s) 0.00000 4.08956 5 C 1 px Val( 2p) 0.03635 -0.01895 6 C 1 px Ryd( 3p) 0.00041 0.61877 7 C 1 py Val( 2p) 0.58667 -0.02170 8 C 1 py Ryd( 3p) 0.00003 0.73288 9 C 1 pz Val( 2p) 0.53853 -0.00320 10 C 1 pz Ryd( 3p) 0.00125 0.55312 11 C 1 dxy Ryd( 3d) 0.00000 1.71952 12 C 1 dxz Ryd( 3d) 0.00005 1.94205 13 C 1 dyz Ryd( 3d) 0.00040 2.21386 14 C 1 dx2y2 Ryd( 3d) 0.00094 2.05283 15 C 1 dz2 Ryd( 3d) 0.00057 2.25891 16 C 2 s Cor( 1s) 1.00000 -10.18250 17 C 2 s Val( 2s) 0.54733 -0.16592 18 C 2 s Ryd( 3s) 0.00032 0.98615 19 C 2 s Ryd( 4s) 0.00000 4.08956 20 C 2 px Val( 2p) 0.58667 -0.02170 21 C 2 px Ryd( 3p) 0.00003 0.73288 22 C 2 py Val( 2p) 0.03635 -0.01895 23 C 2 py Ryd( 3p) 0.00041 0.61877 24 C 2 pz Val( 2p) 0.53853 -0.00320 25 C 2 pz Ryd( 3p) 0.00125 0.55312 26 C 2 dxy Ryd( 3d) 0.00000 1.71952 27 C 2 dxz Ryd( 3d) 0.00040 2.21386 28 C 2 dyz Ryd( 3d) 0.00005 1.94205 29 C 2 dx2y2 Ryd( 3d) 0.00094 2.05283 30 C 2 dz2 Ryd( 3d) 0.00057 2.25891 31 H 3 s Val( 1s) 0.39349 0.09100 32 H 3 s Ryd( 2s) 0.00008 0.62744 33 H 4 s Val( 1s) 0.39349 0.09100 34 H 4 s Ryd( 2s) 0.00008 0.62744 35 H 5 s Val( 1s) 0.39349 0.09100 36 H 5 s Ryd( 2s) 0.00008 0.62744 37 H 6 s Val( 1s) 0.39349 0.09100 38 H 6 s Ryd( 2s) 0.00008 0.62744 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 0.28714 1.00000 1.70888 0.00399 2.71286 C 2 0.28714 1.00000 1.70888 0.00399 2.71286 H 3 0.10643 0.00000 0.39349 0.00008 0.39357 H 4 0.10643 0.00000 0.39349 0.00008 0.39357 H 5 0.10643 0.00000 0.39349 0.00008 0.39357 H 6 0.10643 0.00000 0.39349 0.00008 0.39357 ==================================================================== * Total * 1.00000 2.00000 4.99173 0.00828 7.00000 Natural Population --------------------------------------------------------- Core 2.00000 ( 99.9998% of 2) Valence 4.99173 ( 99.8346% of 5) Natural Minimal Basis 6.99172 ( 99.8818% of 7) Natural Rydberg Basis 0.00828 ( 0.1182% of 7) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.55)2p( 1.16) C 2 [core]2s( 0.55)2p( 1.16) H 3 1s( 0.39) H 4 1s( 0.39) H 5 1s( 0.39) H 6 1s( 0.39) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 0.95 6.92373 0.07627 2 5 0 0 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 2.00000 (100.000% of 2) Valence Lewis 4.92374 ( 98.475% of 5) ================== ============================= Total Lewis 6.92373 ( 98.910% of 7) ----------------------------------------------------- Valence non-Lewis 0.07554 ( 1.079% of 7) Rydberg non-Lewis 0.00073 ( 0.010% of 7) ================== ============================= Total non-Lewis 0.07627 ( 1.090% of 7) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (0.99966) BD ( 1) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 36.38%)p 1.75( 63.49%)d 0.00( 0.12%) 0.0000 0.6028 -0.0223 0.0007 0.0000 0.0000 0.0000 0.0000 -0.7958 -0.0405 0.0000 0.0000 0.0000 -0.0094 0.0338 ( 50.00%) 0.7071* C 2 s( 36.38%)p 1.75( 63.49%)d 0.00( 0.12%) 0.0000 0.6028 -0.0223 0.0007 0.0000 0.0000 0.0000 0.0000 0.7958 0.0405 0.0000 0.0000 0.0000 0.0094 0.0338 4. (0.98102) BD ( 1) C 1- H 5 ( 59.92%) 0.7741* C 1 s( 31.74%)p 2.15( 68.15%)d 0.00( 0.11%) 0.0000 0.5634 0.0055 0.0007 0.0000 0.0000 0.7068 0.0054 0.4262 0.0149 0.0000 0.0000 0.0186 -0.0276 0.0010 ( 40.08%) 0.6331* H 5 s(100.00%) 1.0000 0.0027 5. (0.98102) BD ( 1) C 1- H 6 ( 59.92%) 0.7741* C 1 s( 31.74%)p 2.15( 68.15%)d 0.00( 0.11%) 0.0000 0.5634 0.0055 0.0007 0.0000 0.0000 -0.7068 -0.0054 0.4262 0.0149 0.0000 0.0000 -0.0186 -0.0276 0.0010 ( 40.08%) 0.6331* H 6 s(100.00%) 1.0000 0.0027 6. (0.98102) BD ( 1) C 2- H 3 ( 59.92%) 0.7741* C 2 s( 31.74%)p 2.15( 68.15%)d 0.00( 0.11%) 0.0000 0.5634 0.0055 0.0007 0.7068 0.0054 0.0000 0.0000 -0.4262 -0.0149 0.0000 -0.0186 0.0000 0.0276 0.0010 ( 40.08%) 0.6331* H 3 s(100.00%) 1.0000 0.0027 7. (0.98102) BD ( 1) C 2- H 4 ( 59.92%) 0.7741* C 2 s( 31.74%)p 2.15( 68.15%)d 0.00( 0.11%) 0.0000 0.5634 0.0055 0.0007 -0.7068 -0.0054 0.0000 0.0000 -0.4262 -0.0149 0.0000 0.0186 0.0000 0.0276 0.0010 ( 40.08%) 0.6331* H 4 s(100.00%) 1.0000 0.0027 ---------------- non-Lewis ---------------------------------------------------- 8. (0.03681) LV ( 1) C 1 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.9937 0.1060 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0355 0.0000 0.0000 0.0000 9. (0.03681) LV ( 1) C 2 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9937 0.1060 0.0000 0.0000 0.0000 0.0000 0.0355 0.0000 0.0000 10. (0.00012) BD*( 1) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 36.38%)p 1.75( 63.49%)d 0.00( 0.12%) 0.0000 0.6028 -0.0223 0.0007 0.0000 0.0000 0.0000 0.0000 -0.7958 -0.0405 0.0000 0.0000 0.0000 -0.0094 0.0338 ( 50.00%) -0.7071* C 2 s( 36.38%)p 1.75( 63.49%)d 0.00( 0.12%) 0.0000 0.6028 -0.0223 0.0007 0.0000 0.0000 0.0000 0.0000 0.7958 0.0405 0.0000 0.0000 0.0000 0.0094 0.0338 11. (0.00045) BD*( 1) C 1- H 5 ( 40.08%) 0.6331* C 1 s( 31.74%)p 2.15( 68.15%)d 0.00( 0.11%) 0.0000 -0.5634 -0.0055 -0.0007 0.0000 0.0000 -0.7068 -0.0054 -0.4262 -0.0149 0.0000 0.0000 -0.0186 0.0276 -0.0010 ( 59.92%) -0.7741* H 5 s(100.00%) -1.0000 -0.0027 12. (0.00045) BD*( 1) C 1- H 6 ( 40.08%) 0.6331* C 1 s( 31.74%)p 2.15( 68.15%)d 0.00( 0.11%) 0.0000 -0.5634 -0.0055 -0.0007 0.0000 0.0000 0.7068 0.0054 -0.4262 -0.0149 0.0000 0.0000 0.0186 0.0276 -0.0010 ( 59.92%) -0.7741* H 6 s(100.00%) -1.0000 -0.0027 13. (0.00045) BD*( 1) C 2- H 3 ( 40.08%) 0.6331* C 2 s( 31.74%)p 2.15( 68.15%)d 0.00( 0.11%) 0.0000 -0.5634 -0.0055 -0.0007 -0.7068 -0.0054 0.0000 0.0000 0.4262 0.0149 0.0000 0.0186 0.0000 -0.0276 -0.0010 ( 59.92%) -0.7741* H 3 s(100.00%) -1.0000 -0.0027 14. (0.00045) BD*( 1) C 2- H 4 ( 40.08%) 0.6331* C 2 s( 31.74%)p 2.15( 68.15%)d 0.00( 0.11%) 0.0000 -0.5634 -0.0055 -0.0007 0.7068 0.0054 0.0000 0.0000 0.4262 0.0149 0.0000 -0.0186 0.0000 -0.0276 -0.0010 ( 59.92%) -0.7741* H 4 s(100.00%) -1.0000 -0.0027 15. (0.00021) RY ( 1) C 1 s( 19.29%)p 4.07( 78.52%)d 0.11( 2.19%) 0.0000 0.0161 0.4313 0.0812 0.0000 0.0000 0.0000 0.0000 -0.0501 0.8847 0.0000 0.0000 0.0000 0.1183 -0.0889 16. (0.00000) RY ( 2) C 1 s( 70.26%)p 0.03( 2.25%)d 0.39( 27.49%) 17. (0.00000) RY ( 3) C 1 s( 42.22%)p 0.09( 3.83%)d 1.28( 53.95%) 18. (0.00000) RY ( 4) C 1 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY ( 5) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 20. (0.00000) RY ( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY ( 7) C 1 s( 0.00%)p 1.00( 0.13%)d99.99( 99.87%) 22. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 23. (0.00000) RY ( 9) C 1 s( 61.78%)p 0.25( 15.19%)d 0.37( 23.03%) 24. (0.00000) RY (10) C 1 s( 6.60%)p 0.05( 0.34%)d14.11( 93.06%) 25. (0.00021) RY ( 1) C 2 s( 19.29%)p 4.07( 78.52%)d 0.11( 2.19%) 0.0000 0.0161 0.4313 0.0812 0.0000 0.0000 0.0000 0.0000 0.0501 -0.8847 0.0000 0.0000 0.0000 -0.1183 -0.0889 26. (0.00000) RY ( 2) C 2 s( 70.26%)p 0.03( 2.25%)d 0.39( 27.49%) 27. (0.00000) RY ( 3) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 28. (0.00000) RY ( 4) C 2 s( 42.22%)p 0.09( 3.83%)d 1.28( 53.95%) 29. (0.00000) RY ( 5) C 2 s( 0.00%)p 1.00(100.00%) 30. (0.00000) RY ( 6) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY ( 7) C 2 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 32. (0.00000) RY ( 8) C 2 s( 0.00%)p 1.00( 0.13%)d99.99( 99.87%) 33. (0.00000) RY ( 9) C 2 s( 61.78%)p 0.25( 15.19%)d 0.37( 23.03%) 34. (0.00000) RY (10) C 2 s( 6.60%)p 0.05( 0.34%)d14.11( 93.06%) 35. (0.00007) RY ( 1) H 3 s(100.00%) 36. (0.00007) RY ( 1) H 4 s(100.00%) 37. (0.00007) RY ( 1) H 5 s(100.00%) 38. (0.00007) RY ( 1) H 6 s(100.00%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 4. BD ( 1) C 1- H 5 58.1 90.0 59.3 90.0 1.2 -- -- -- 5. BD ( 1) C 1- H 6 58.1 270.0 59.3 270.0 1.2 -- -- -- 6. BD ( 1) C 2- H 3 121.9 0.0 120.7 0.0 1.2 -- -- -- 7. BD ( 1) C 2- H 4 121.9 180.0 120.7 180.0 1.2 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.25 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 4. BD ( 1) C 1- H 5 9. LV ( 1) C 2 4.23 0.49 0.057 4. BD ( 1) C 1- H 5 29. RY ( 5) C 2 0.31 1.06 0.023 5. BD ( 1) C 1- H 6 9. LV ( 1) C 2 4.23 0.49 0.057 5. BD ( 1) C 1- H 6 29. RY ( 5) C 2 0.31 1.06 0.023 6. BD ( 1) C 2- H 3 8. LV ( 1) C 1 4.23 0.49 0.057 6. BD ( 1) C 2- H 3 18. RY ( 4) C 1 0.31 1.06 0.023 7. BD ( 1) C 2- H 4 8. LV ( 1) C 1 4.23 0.49 0.057 7. BD ( 1) C 2- H 4 18. RY ( 4) C 1 0.31 1.06 0.023 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C2H4) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.00000 -10.18250 2. CR ( 1) C 2 1.00000 -10.18250 3. BD ( 1) C 1- C 2 0.99966 -0.55321 4. BD ( 1) C 1- H 5 0.98102 -0.47321 9(v),29(v) 5. BD ( 1) C 1- H 6 0.98102 -0.47321 9(v),29(v) 6. BD ( 1) C 2- H 3 0.98102 -0.47321 8(v),18(v) 7. BD ( 1) C 2- H 4 0.98102 -0.47321 8(v),18(v) ------ non-Lewis ---------------------------------- 8. LV ( 1) C 1 0.03681 0.01180 9. LV ( 1) C 2 0.03681 0.01180 10. BD*( 1) C 1- C 2 0.00012 0.52567 11. BD*( 1) C 1- H 5 0.00045 0.48902 12. BD*( 1) C 1- H 6 0.00045 0.48902 13. BD*( 1) C 2- H 3 0.00045 0.48902 14. BD*( 1) C 2- H 4 0.00045 0.48902 15. RY ( 1) C 1 0.00021 0.68923 16. RY ( 2) C 1 0.00000 2.94228 17. RY ( 3) C 1 0.00000 1.66669 18. RY ( 4) C 1 0.00000 0.59063 19. RY ( 5) C 1 0.00000 0.73244 20. RY ( 6) C 1 0.00000 1.71952 21. RY ( 7) C 1 0.00000 1.93944 22. RY ( 8) C 1 0.00000 2.20974 23. RY ( 9) C 1 0.00000 2.29310 24. RY (10) C 1 0.00000 2.33023 25. RY ( 1) C 2 0.00021 0.68923 26. RY ( 2) C 2 0.00000 2.94228 27. RY ( 3) C 2 0.00000 0.73244 28. RY ( 4) C 2 0.00000 1.66669 29. RY ( 5) C 2 0.00000 0.59063 30. RY ( 6) C 2 0.00000 1.71952 31. RY ( 7) C 2 0.00000 2.20974 32. RY ( 8) C 2 0.00000 1.93944 33. RY ( 9) C 2 0.00000 2.29310 34. RY (10) C 2 0.00000 2.33023 35. RY ( 1) H 3 0.00007 0.62592 36. RY ( 1) H 4 0.00007 0.62592 37. RY ( 1) H 5 0.00007 0.62592 38. RY ( 1) H 6 0.00007 0.62592 ------------------------------- Total Lewis 6.92373 ( 98.9104%) Valence non-Lewis 0.07554 ( 1.0792%) Rydberg non-Lewis 0.00073 ( 0.0104%) ------------------------------- Total unit 1 7.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE ALPHA LONE 1 1 2 1 END BOND S 1 2 S 1 5 S 1 6 S 2 3 S 2 4 END END BETA BOND S 1 2 S 1 5 S 1 6 S 2 3 S 2 4 END END $END NATURAL RESONANCE THEORY ANALYSIS, beta spin: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 876984 words of 99983554 available 1 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 1 bonding pattern(s); 1 was retained Delocalization list threshold set to 0.50 kcal/mol for reference 1 Reference 1: rho*=0.07627, f(w)=0.98123 converged after 3 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.07627 0.01045 0.98123 0.98198 0.98198 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 ---- --- --- --- --- --- --- 1. C 0 1 0 0 1 1 2. C 1 0 1 1 0 0 3. H 0 1 0 0 0 0 4. H 0 1 0 0 0 0 5. H 1 0 0 0 0 0 6. H 1 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 92.49 2 1.88 C 1- C 2, ( C 1- H 5) 3 1.88 C 1- C 2, ( C 1- H 6) 4 1.88 C 1- C 2, ( C 2- H 3) 5 1.88 C 1- C 2, ( C 2- H 4) --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 ---- ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.5375 0.0000 0.0000 0.4906 0.4906 c --- 0.5008 0.0000 0.0000 0.3933 0.3933 i --- 0.0368 0.0000 0.0000 0.0973 0.0973 2. C t 0.5375 0.0000 0.4906 0.4906 0.0000 0.0000 c 0.5008 --- 0.3933 0.3933 0.0000 0.0000 i 0.0368 --- 0.0973 0.0973 0.0000 0.0000 3. H t 0.0000 0.4906 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.3933 --- 0.0000 0.0000 0.0000 i 0.0000 0.0973 --- 0.0000 0.0000 0.0000 4. H t 0.0000 0.4906 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.3933 0.0000 --- 0.0000 0.0000 i 0.0000 0.0973 0.0000 --- 0.0000 0.0000 5. H t 0.4906 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.3933 0.0000 0.0000 0.0000 --- 0.0000 i 0.0973 0.0000 0.0000 0.0000 --- 0.0000 6. H t 0.4906 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.3933 0.0000 0.0000 0.0000 0.0000 --- i 0.0973 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 1.5188 1.2874 0.2314 2. C 1.5188 1.2874 0.2314 3. H 0.4906 0.3933 0.0973 4. H 0.4906 0.3933 0.0973 5. H 0.4906 0.3933 0.0973 6. H 0.4906 0.3933 0.0973 Natural Bond Order (total): Atom 1 2 3 4 5 6 ---- ------ ------ ------ ------ ------ ------ 1. C 0.4836 1.0703 0.0000 0.0000 0.9824 0.9824 2. C 1.0703 0.4836 0.9824 0.9824 0.0000 0.0000 3. H 0.0000 0.9824 0.0082 0.0000 0.0000 0.0000 4. H 0.0000 0.9824 0.0000 0.0082 0.0000 0.0000 5. H 0.9824 0.0000 0.0000 0.0000 0.0082 0.0000 6. H 0.9824 0.0000 0.0000 0.0000 0.0000 0.0082 Natural Atomic Valencies (total): Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.0352 2.5749 0.4603 2. C 3.0352 2.5749 0.4603 3. H 0.9824 0.7869 0.1956 4. H 0.9824 0.7869 0.1956 5. H 0.9824 0.7869 0.1956 6. H 0.9824 0.7869 0.1956 $NRTSTRB STR ! Wgt = 92.49% BOND S 1 2 S 1 5 S 1 6 S 2 3 S 2 4 END END $END Maximum scratch memory used by NBO was 1169233 words (8.92 MB) Maximum scratch memory used by G09NBO was 18626 words (0.14 MB) Read Unf file /scratch/webmo-13362/254385/Gau-11134.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C2H4 D2d twisted NAtoms= 6 NBasis= 38 NBsUse= 38 ICharg= 0 Multip= 3 NE= 16 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 6 LenBuf= 4000 N= 6 0 0 0 0 Recovered energy= -78.4856207318 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\UB3LYP\6-31G(d)\C2H4(3)\BESSELMAN\14-Apr-2018\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \C2H4 D2d twisted\\0,3\C\C,1,1.450864\H,2,1.090396246,1,121.9121829\H, 2,1.090396246,1,121.9121829,3,180.,0\H,1,1.090396246,2,121.9121829,3,9 0.,0\H,1,1.090396246,2,121.9121829,3,-90.,0\\Version=EM64L-G09RevD.01\ State=3-A1\HF=-78.4856207\S2=2.00398\S2-1=0.\S2A=2.000007\RMSD=4.451e- 09\Dipole=0.,0.,0.\Quadrupole=-0.257381,-0.257381,0.514762,0.,0.,0.\PG =D02D [C2(C1.C1),2SGD(H2)]\\@ THE MORE PROGRESS PHYSICAL SCIENCES MAKE, THE MORE THEY TEND TO ENTER THE DOMAIN OF MATHEMATICS, WHICH IS A KIND OF CENTRE TO WHICH THEY ALL CONVERGE. WE MAY EVEN JUDGE THE DEGREE OF PERFECTION TO WHICH A SCIENCE HAS ARRIVED BY THE FACILITY WITH WHICH IT MAY BE SUBMITTED TO CALCULATION. -- ADOLPHE QUETELET, 1796-1874 Job cpu time: 0 days 0 hours 0 minutes 16.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 14 07:27:39 2018.