Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/254380/Gau-9511.inp" -scrdir="/scratch/webmo-13362/254380/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 9512. 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 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 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 1.33093 B2 1.0875 B3 1.0875 B4 1.0875 B5 1.0875 A1 121.86401 A2 121.86401 A3 121.86401 A4 121.86401 D1 180. D2 0. D3 180. 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 1.330926 3 1 0 0.923615 0.000000 1.905021 4 1 0 -0.923615 0.000000 1.905021 5 1 0 0.923615 0.000000 -0.574095 6 1 0 -0.923615 0.000000 -0.574095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330926 0.000000 3 H 2.117114 1.087497 0.000000 4 H 2.117114 1.087497 1.847230 0.000000 5 H 1.087497 2.117114 2.479116 3.091646 0.000000 6 H 1.087497 2.117114 3.091646 2.479116 1.847230 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.665463 2 6 0 0.000000 0.000000 -0.665463 3 1 0 0.000000 0.923615 -1.239558 4 1 0 0.000000 -0.923615 -1.239558 5 1 0 0.000000 0.923615 1.239558 6 1 0 0.000000 -0.923615 1.239558 --------------------------------------------------------------------- Rotational constants (GHZ): 146.9569421 30.0422186 24.9431272 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 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 5 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 5 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 5 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3330831810 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= 1.08D-02 NBF= 10 1 3 5 1 10 5 3 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 5 1 10 5 3 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: Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (AG) (B1U) (B3G) (B1U) (AG) (B3U) (B2U) (B2G) (B1U) (AG) (B2U) (B3G) (B1U) (AG) (B1U) (B3G) (B3U) (B1G) (AU) (AG) (B2U) (AG) (B1U) (B2G) (B1U) (B3G) (AG) (B1U) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=1162687. 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) = -78.5874582996 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0105 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B3U) (B2U) (B2G) (AG) (B1U) (B2U) (B3G) (B1U) (AG) (B1U) (B3G) (B3U) (B1G) (AU) (AG) (B2U) (AG) (B1U) (B2G) (B3G) (B1U) (AG) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18427 -10.18338 -0.75475 -0.57732 -0.46467 Alpha occ. eigenvalues -- -0.41640 -0.35321 -0.26663 Alpha virt. eigenvalues -- 0.01879 0.12236 0.14024 0.15756 0.24405 Alpha virt. eigenvalues -- 0.33237 0.48034 0.54846 0.56857 0.63727 Alpha virt. eigenvalues -- 0.65523 0.69905 0.84748 0.87218 0.93169 Alpha virt. eigenvalues -- 0.94108 1.10574 1.21580 1.46274 1.54518 Alpha virt. eigenvalues -- 1.83290 1.89026 1.98788 2.08827 2.28542 Alpha virt. eigenvalues -- 2.38626 2.70142 2.70534 4.09688 4.24634 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (B1U)--O (AG)--O (B1U)--O (B2U)--O Eigenvalues -- -10.18427 -10.18338 -0.75475 -0.57732 -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 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.33106 5 2PZ 0.00030 -0.00031 -0.10011 0.17205 0.00000 6 3S -0.00603 -0.01243 0.23280 0.23093 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.12105 9 3PZ -0.00072 0.00202 -0.00434 0.06984 0.00000 10 4XX -0.00701 -0.00682 -0.01673 -0.01134 0.00000 11 4YY -0.00683 -0.00655 -0.00013 0.01348 0.00000 12 4ZZ -0.00669 -0.00628 0.00799 -0.00816 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 0.00610 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 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.33106 20 2PZ -0.00030 -0.00031 0.10011 0.17205 0.00000 21 3S -0.00603 0.01243 0.23280 -0.23093 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.12105 24 3PZ 0.00072 0.00202 0.00434 0.06984 0.00000 25 4XX -0.00701 0.00682 -0.01673 0.01134 0.00000 26 4YY -0.00683 0.00655 -0.00013 -0.01348 0.00000 27 4ZZ -0.00669 0.00628 0.00799 0.00816 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 -0.00610 31 3 H 1S -0.00029 0.00018 0.08435 -0.14589 0.15527 32 2S 0.00156 -0.00155 0.01784 -0.06587 0.11200 33 4 H 1S -0.00029 0.00018 0.08435 -0.14589 -0.15527 34 2S 0.00156 -0.00155 0.01784 -0.06587 -0.11200 35 5 H 1S -0.00029 -0.00018 0.08435 0.14589 0.15527 36 2S 0.00156 0.00155 0.01784 0.06587 0.11200 37 6 H 1S -0.00029 -0.00018 0.08435 0.14589 -0.15527 38 2S 0.00156 0.00155 0.01784 0.06587 -0.11200 6 7 8 9 10 (AG)--O (B3G)--O (B3U)--O (B2G)--V (AG)--V Eigenvalues -- -0.41640 -0.35321 -0.26663 0.01879 0.12236 1 1 C 1S 0.01468 0.00000 0.00000 0.00000 -0.08176 2 2S -0.03266 0.00000 0.00000 0.00000 0.12704 3 2PX 0.00000 0.00000 0.40144 0.41898 0.00000 4 2PY 0.00000 0.30951 0.00000 0.00000 0.00000 5 2PZ 0.41413 0.00000 0.00000 0.00000 0.18339 6 3S -0.00324 0.00000 0.00000 0.00000 1.38065 7 3PX 0.00000 0.00000 0.28454 0.63213 0.00000 8 3PY 0.00000 0.11679 0.00000 0.00000 0.00000 9 3PZ 0.14155 0.00000 0.00000 0.00000 0.59133 10 4XX 0.00049 0.00000 0.00000 0.00000 -0.00350 11 4YY 0.01905 0.00000 0.00000 0.00000 -0.01388 12 4ZZ -0.00544 0.00000 0.00000 0.00000 0.00443 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01611 0.02506 0.00000 15 4YZ 0.00000 0.03058 0.00000 0.00000 0.00000 16 2 C 1S 0.01468 0.00000 0.00000 0.00000 -0.08176 17 2S -0.03266 0.00000 0.00000 0.00000 0.12704 18 2PX 0.00000 0.00000 0.40144 -0.41898 0.00000 19 2PY 0.00000 -0.30951 0.00000 0.00000 0.00000 20 2PZ -0.41413 0.00000 0.00000 0.00000 -0.18339 21 3S -0.00324 0.00000 0.00000 0.00000 1.38065 22 3PX 0.00000 0.00000 0.28454 -0.63213 0.00000 23 3PY 0.00000 -0.11679 0.00000 0.00000 0.00000 24 3PZ -0.14155 0.00000 0.00000 0.00000 -0.59133 25 4XX 0.00049 0.00000 0.00000 0.00000 -0.00350 26 4YY 0.01905 0.00000 0.00000 0.00000 -0.01388 27 4ZZ -0.00544 0.00000 0.00000 0.00000 0.00443 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01611 0.02506 0.00000 30 4YZ 0.00000 0.03058 0.00000 0.00000 0.00000 31 3 H 1S 0.12485 -0.19728 0.00000 0.00000 -0.04040 32 2S 0.10817 -0.19695 0.00000 0.00000 -0.97696 33 4 H 1S 0.12485 0.19728 0.00000 0.00000 -0.04040 34 2S 0.10817 0.19695 0.00000 0.00000 -0.97696 35 5 H 1S 0.12485 0.19728 0.00000 0.00000 -0.04040 36 2S 0.10817 0.19695 0.00000 0.00000 -0.97696 37 6 H 1S 0.12485 -0.19728 0.00000 0.00000 -0.04040 38 2S 0.10817 -0.19695 0.00000 0.00000 -0.97696 11 12 13 14 15 (B2U)--V (B1U)--V (B3G)--V (B1U)--V (AG)--V Eigenvalues -- 0.14024 0.15756 0.24405 0.33237 0.48034 1 1 C 1S 0.00000 -0.11429 0.00000 -0.07130 0.02033 2 2S 0.00000 0.16084 0.00000 0.03338 0.19048 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.30464 0.00000 0.32868 0.00000 0.00000 5 2PZ 0.00000 0.11634 0.00000 -0.19877 -0.56088 6 3S 0.00000 1.82801 0.00000 2.96810 0.28733 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.70963 0.00000 1.65601 0.00000 0.00000 9 3PZ 0.00000 0.10431 0.00000 -2.84526 1.06285 10 4XX 0.00000 -0.00958 0.00000 -0.01014 -0.00377 11 4YY 0.00000 -0.00184 0.00000 0.02592 -0.03730 12 4ZZ 0.00000 -0.00908 0.00000 -0.01968 0.07688 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 0.02637 0.00000 0.01895 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 0.19048 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.30464 0.00000 -0.32868 0.00000 0.00000 20 2PZ 0.00000 0.11634 0.00000 -0.19877 0.56088 21 3S 0.00000 -1.82801 0.00000 -2.96810 0.28733 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.70963 0.00000 -1.65601 0.00000 0.00000 24 3PZ 0.00000 0.10431 0.00000 -2.84526 -1.06285 25 4XX 0.00000 0.00958 0.00000 0.01014 -0.00377 26 4YY 0.00000 0.00184 0.00000 -0.02592 -0.03730 27 4ZZ 0.00000 0.00908 0.00000 0.01968 0.07688 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 -0.02637 0.00000 0.01895 0.00000 0.00000 31 3 H 1S 0.07701 0.05242 -0.01834 -0.08375 -0.06825 32 2S 0.99916 0.99714 1.48203 -0.55131 -0.12597 33 4 H 1S -0.07701 0.05242 0.01834 -0.08375 -0.06825 34 2S -0.99916 0.99714 -1.48203 -0.55131 -0.12597 35 5 H 1S 0.07701 -0.05242 0.01834 0.08375 -0.06825 36 2S 0.99916 -0.99714 -1.48203 0.55131 -0.12597 37 6 H 1S -0.07701 -0.05242 -0.01834 0.08375 -0.06825 38 2S -0.99916 -0.99714 1.48203 0.55131 -0.12597 16 17 18 19 20 (B3U)--V (B2U)--V (B2G)--V (AG)--V (B1U)--V Eigenvalues -- 0.54846 0.56857 0.63727 0.65523 0.69905 1 1 C 1S 0.00000 0.00000 0.00000 -0.03790 -0.08796 2 2S 0.00000 0.00000 0.00000 -0.70888 0.03551 3 2PX 0.72987 0.00000 -0.78415 0.00000 0.00000 4 2PY 0.00000 -0.40717 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.03264 -0.63659 6 3S 0.00000 0.00000 0.00000 1.35107 0.41948 7 3PX -0.65003 0.00000 1.13939 0.00000 0.00000 8 3PY 0.00000 0.77151 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.33822 0.73611 10 4XX 0.00000 0.00000 0.00000 0.05810 0.08915 11 4YY 0.00000 0.00000 0.00000 -0.14908 -0.04296 12 4ZZ 0.00000 0.00000 0.00000 -0.07724 -0.16245 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.05573 0.00000 -0.01985 0.00000 0.00000 15 4YZ 0.00000 -0.09510 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 -0.70888 -0.03551 18 2PX 0.72987 0.00000 0.78415 0.00000 0.00000 19 2PY 0.00000 -0.40717 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 -0.03264 -0.63659 21 3S 0.00000 0.00000 0.00000 1.35107 -0.41948 22 3PX -0.65003 0.00000 -1.13939 0.00000 0.00000 23 3PY 0.00000 0.77151 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.33822 0.73611 25 4XX 0.00000 0.00000 0.00000 0.05810 -0.08915 26 4YY 0.00000 0.00000 0.00000 -0.14908 0.04296 27 4ZZ 0.00000 0.00000 0.00000 -0.07724 0.16245 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.05573 0.00000 -0.01985 0.00000 0.00000 30 4YZ 0.00000 0.09510 0.00000 0.00000 0.00000 31 3 H 1S 0.00000 -0.38425 0.00000 -0.42767 0.36299 32 2S 0.00000 -0.06481 0.00000 -0.16012 0.10125 33 4 H 1S 0.00000 0.38425 0.00000 -0.42767 0.36299 34 2S 0.00000 0.06481 0.00000 -0.16012 0.10125 35 5 H 1S 0.00000 -0.38425 0.00000 -0.42767 -0.36299 36 2S 0.00000 -0.06481 0.00000 -0.16012 -0.10125 37 6 H 1S 0.00000 0.38425 0.00000 -0.42767 -0.36299 38 2S 0.00000 0.06481 0.00000 -0.16012 -0.10125 21 22 23 24 25 (B2U)--V (B3G)--V (B1U)--V (AG)--V (B1U)--V Eigenvalues -- 0.84748 0.87218 0.93169 0.94108 1.10574 1 1 C 1S 0.00000 0.00000 0.02432 0.01547 -0.03220 2 2S 0.00000 0.00000 -0.37390 -1.01549 -1.53509 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.66438 -0.88240 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.61231 -0.33327 0.21532 6 3S 0.00000 0.00000 0.16959 1.90393 5.64324 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 1.13881 2.67928 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 1.42993 0.51226 -1.89003 10 4XX 0.00000 0.00000 -0.08093 -0.08175 -0.03226 11 4YY 0.00000 0.00000 0.11373 0.04616 -0.17998 12 4ZZ 0.00000 0.00000 -0.10758 -0.10236 0.02104 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 0.16820 0.01337 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 0.37390 -1.01549 1.53509 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.66438 0.88240 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.61231 0.33327 0.21532 21 3S 0.00000 0.00000 -0.16959 1.90393 -5.64324 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 1.13881 -2.67928 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 1.42993 -0.51226 -1.89003 25 4XX 0.00000 0.00000 0.08093 -0.08175 0.03226 26 4YY 0.00000 0.00000 -0.11373 0.04616 0.17998 27 4ZZ 0.00000 0.00000 0.10758 -0.10236 -0.02104 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 -0.16820 0.01337 0.00000 0.00000 0.00000 31 3 H 1S 0.39413 -0.25193 -0.48978 0.42350 0.10699 32 2S -1.12898 1.50180 1.02543 -0.93384 0.40312 33 4 H 1S -0.39413 0.25193 -0.48978 0.42350 0.10699 34 2S 1.12898 -1.50180 1.02543 -0.93384 0.40312 35 5 H 1S 0.39413 0.25193 0.48978 0.42350 -0.10699 36 2S -1.12898 -1.50180 -1.02543 -0.93384 -0.40312 37 6 H 1S -0.39413 -0.25193 0.48978 0.42350 -0.10699 38 2S 1.12898 1.50180 -1.02543 -0.93384 -0.40312 26 27 28 29 30 (B3G)--V (B3U)--V (B1G)--V (AU)--V (AG)--V Eigenvalues -- 1.21580 1.46274 1.54518 1.83290 1.89026 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.03212 2 2S 0.00000 0.00000 0.00000 0.00000 0.18238 3 2PX 0.00000 0.17146 0.00000 0.00000 0.00000 4 2PY -0.16372 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.07830 6 3S 0.00000 0.00000 0.00000 0.00000 -0.63764 7 3PX 0.00000 -0.03609 0.00000 0.00000 0.00000 8 3PY 2.90333 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.23018 10 4XX 0.00000 0.00000 0.00000 0.00000 0.69828 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.54334 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.09246 13 4XY 0.00000 0.00000 0.68053 0.73706 0.00000 14 4XZ 0.00000 0.61977 0.00000 0.00000 0.00000 15 4YZ -0.16204 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.03212 17 2S 0.00000 0.00000 0.00000 0.00000 0.18238 18 2PX 0.00000 0.17146 0.00000 0.00000 0.00000 19 2PY 0.16372 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.07830 21 3S 0.00000 0.00000 0.00000 0.00000 -0.63764 22 3PX 0.00000 -0.03609 0.00000 0.00000 0.00000 23 3PY -2.90333 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.23018 25 4XX 0.00000 0.00000 0.00000 0.00000 0.69828 26 4YY 0.00000 0.00000 0.00000 0.00000 -0.54334 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.09246 28 4XY 0.00000 0.00000 0.68053 -0.73706 0.00000 29 4XZ 0.00000 -0.61977 0.00000 0.00000 0.00000 30 4YZ -0.16204 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.66872 0.00000 0.00000 0.00000 0.35771 32 2S 0.83499 0.00000 0.00000 0.00000 0.12236 33 4 H 1S -0.66872 0.00000 0.00000 0.00000 0.35771 34 2S -0.83499 0.00000 0.00000 0.00000 0.12236 35 5 H 1S -0.66872 0.00000 0.00000 0.00000 0.35771 36 2S -0.83499 0.00000 0.00000 0.00000 0.12236 37 6 H 1S 0.66872 0.00000 0.00000 0.00000 0.35771 38 2S 0.83499 0.00000 0.00000 0.00000 0.12236 31 32 33 34 35 (B2U)--V (AG)--V (B1U)--V (B2G)--V (B3G)--V Eigenvalues -- 1.98788 2.08827 2.28542 2.38626 2.70142 1 1 C 1S 0.00000 -0.02779 -0.04216 0.00000 0.00000 2 2S 0.00000 -0.36826 -0.29480 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.12097 0.00000 4 2PY 0.24909 0.00000 0.00000 0.00000 -0.08156 5 2PZ 0.00000 0.28079 0.10291 0.00000 0.00000 6 3S 0.00000 0.22998 1.37381 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.27799 0.00000 8 3PY 0.21573 0.00000 0.00000 0.00000 0.52929 9 3PZ 0.00000 -0.44497 -0.25385 0.00000 0.00000 10 4XX 0.00000 -0.31342 -0.69608 0.00000 0.00000 11 4YY 0.00000 -0.54757 0.68434 0.00000 0.00000 12 4ZZ 0.00000 0.61871 -0.04631 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.90763 0.00000 15 4YZ 0.69157 0.00000 0.00000 0.00000 0.97180 16 2 C 1S 0.00000 -0.02779 0.04216 0.00000 0.00000 17 2S 0.00000 -0.36826 0.29480 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.12097 0.00000 19 2PY 0.24909 0.00000 0.00000 0.00000 0.08156 20 2PZ 0.00000 -0.28079 0.10291 0.00000 0.00000 21 3S 0.00000 0.22998 -1.37381 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.27799 0.00000 23 3PY 0.21573 0.00000 0.00000 0.00000 -0.52929 24 3PZ 0.00000 0.44497 -0.25385 0.00000 0.00000 25 4XX 0.00000 -0.31342 0.69608 0.00000 0.00000 26 4YY 0.00000 -0.54757 -0.68434 0.00000 0.00000 27 4ZZ 0.00000 0.61871 0.04631 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.90763 0.00000 30 4YZ -0.69157 0.00000 0.00000 0.00000 0.97180 31 3 H 1S -0.49911 0.14870 0.42745 0.00000 0.46085 32 2S 0.08199 -0.04991 0.01951 0.00000 0.02748 33 4 H 1S 0.49911 0.14870 0.42745 0.00000 -0.46085 34 2S -0.08199 -0.04991 0.01951 0.00000 -0.02748 35 5 H 1S -0.49911 0.14870 -0.42745 0.00000 -0.46085 36 2S 0.08199 -0.04991 -0.01951 0.00000 -0.02748 37 6 H 1S 0.49911 0.14870 -0.42745 0.00000 0.46085 38 2S -0.08199 -0.04991 -0.01951 0.00000 0.02748 36 37 38 (B1U)--V (AG)--V (B1U)--V Eigenvalues -- 2.70534 4.09688 4.24634 1 1 C 1S -0.06696 -0.32974 -0.34003 2 2S 0.30957 2.22704 2.01517 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 5 2PZ -0.78927 -0.10870 0.35903 6 3S 2.16173 0.94561 1.92563 7 3PX 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 9 3PZ -1.25666 0.12738 -0.18821 10 4XX -0.57565 -1.27980 -1.25304 11 4YY -0.54555 -1.30164 -1.27871 12 4ZZ 1.12309 -1.24467 -1.70931 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 16 2 C 1S 0.06696 -0.32974 0.34003 17 2S -0.30957 2.22704 -2.01517 18 2PX 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 20 2PZ -0.78927 0.10870 0.35903 21 3S -2.16173 0.94561 -1.92563 22 3PX 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 24 3PZ -1.25666 -0.12738 -0.18821 25 4XX 0.57565 -1.27980 1.25304 26 4YY 0.54555 -1.30164 1.27871 27 4ZZ -1.12309 -1.24467 1.70931 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 31 3 H 1S 0.00662 0.12974 -0.10358 32 2S -0.06882 -0.30613 0.34690 33 4 H 1S 0.00662 0.12974 -0.10358 34 2S -0.06882 -0.30613 0.34690 35 5 H 1S -0.00662 0.12974 0.10358 36 2S 0.06882 -0.30613 -0.34690 37 6 H 1S -0.00662 0.12974 0.10358 38 2S 0.06882 -0.30613 -0.34690 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05316 2 2S -0.06367 0.32174 3 2PX 0.00000 0.00000 0.32231 4 2PY 0.00000 0.00000 0.00000 0.41078 5 2PZ 0.00190 -0.00398 0.00000 0.00000 0.42225 6 3S -0.15754 0.25759 0.00000 0.00000 0.03017 7 3PX 0.00000 0.00000 0.22845 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.15244 0.00000 9 3PZ -0.00981 0.02272 0.00000 0.00000 0.14214 10 4XX -0.01124 -0.01698 0.00000 0.00000 -0.00015 11 4YY -0.02151 0.00442 0.00000 0.00000 0.02045 12 4ZZ -0.01892 0.00037 0.00000 0.00000 -0.00891 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01294 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.02297 0.00000 16 2 C 1S 0.02060 -0.04064 0.00000 0.00000 0.08749 17 2S -0.04064 0.07182 0.00000 0.00000 -0.17425 18 2PX 0.00000 0.00000 0.32231 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.02761 0.00000 20 2PZ -0.08749 0.17425 0.00000 0.00000 -0.30385 21 3S -0.00894 0.03074 0.00000 0.00000 -0.12877 22 3PX 0.00000 0.00000 0.22845 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00786 0.00000 24 3PZ -0.01890 0.04670 0.00000 0.00000 -0.09408 25 4XX 0.00233 -0.00479 0.00000 0.00000 0.00765 26 4YY 0.00354 -0.00801 0.00000 0.00000 0.01116 27 4ZZ -0.00531 0.00933 0.00000 0.00000 -0.00330 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01294 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01489 0.00000 31 3 H 1S 0.01237 -0.02806 0.00000 -0.01931 0.03631 32 2S 0.01369 -0.02861 0.00000 -0.04776 0.06336 33 4 H 1S 0.01237 -0.02806 0.00000 0.01931 0.03631 34 2S 0.01369 -0.02861 0.00000 0.04776 0.06336 35 5 H 1S -0.05998 0.11633 0.00000 0.22493 0.13672 36 2S -0.01440 0.03682 0.00000 0.19607 0.10869 37 6 H 1S -0.05998 0.11633 0.00000 -0.22493 0.13672 38 2S -0.01440 0.03682 0.00000 -0.19607 0.10869 6 7 8 9 10 6 3S 0.21545 7 3PX 0.00000 0.16192 8 3PY 0.00000 0.00000 0.05659 9 3PZ 0.02927 0.00000 0.00000 0.04988 10 4XX -0.01278 0.00000 0.00000 -0.00132 0.00101 11 4YY 0.00629 0.00000 0.00000 0.00726 -0.00010 12 4ZZ 0.00022 0.00000 0.00000 -0.00277 0.00009 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00917 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00862 0.00000 0.00000 16 2 C 1S -0.00894 0.00000 0.00000 0.01890 0.00233 17 2S 0.03074 0.00000 0.00000 -0.04670 -0.00479 18 2PX 0.00000 0.22845 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00786 0.00000 0.00000 20 2PZ 0.12877 0.00000 0.00000 -0.09408 -0.00765 21 3S 0.00153 0.00000 0.00000 -0.03514 -0.00264 22 3PX 0.00000 0.16192 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00203 0.00000 0.00000 24 3PZ 0.03514 0.00000 0.00000 -0.03035 -0.00191 25 4XX -0.00264 0.00000 0.00000 0.00191 0.00031 26 4YY -0.00649 0.00000 0.00000 0.00355 0.00034 27 4ZZ 0.00745 0.00000 0.00000 -0.00043 -0.00045 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00917 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00567 0.00000 0.00000 31 3 H 1S -0.02892 0.00000 -0.00849 0.01424 0.00061 32 2S -0.02280 0.00000 -0.01889 0.02126 0.00100 33 4 H 1S -0.02892 0.00000 0.00849 0.01424 0.00061 34 2S -0.02280 0.00000 0.01889 0.02126 0.00100 35 5 H 1S 0.10586 0.00000 0.08367 0.05499 -0.00600 36 2S 0.03797 0.00000 0.07312 0.03967 -0.00203 37 6 H 1S 0.10586 0.00000 -0.08367 0.05499 -0.00600 38 2S 0.03797 0.00000 -0.07312 0.03967 -0.00203 11 12 13 14 15 11 4YY 0.00127 12 4ZZ -0.00026 0.00049 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00052 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00195 16 2 C 1S 0.00354 -0.00531 0.00000 0.00000 0.00000 17 2S -0.00801 0.00933 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.01294 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.01489 20 2PZ -0.01116 0.00330 0.00000 0.00000 0.00000 21 3S -0.00649 0.00745 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.00917 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.00567 24 3PZ -0.00355 0.00043 0.00000 0.00000 0.00000 25 4XX 0.00034 -0.00045 0.00000 0.00000 0.00000 26 4YY 0.00037 0.00002 0.00000 0.00000 0.00000 27 4ZZ 0.00002 0.00006 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 -0.00052 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00180 31 3 H 1S 0.00080 0.00237 0.00000 0.00000 -0.01017 32 2S 0.00234 0.00018 0.00000 0.00000 -0.01068 33 4 H 1S 0.00080 0.00237 0.00000 0.00000 0.01017 34 2S 0.00234 0.00018 0.00000 0.00000 0.01068 35 5 H 1S 0.00868 -0.00239 0.00000 0.00000 0.01396 36 2S 0.00585 -0.00201 0.00000 0.00000 0.01341 37 6 H 1S 0.00868 -0.00239 0.00000 0.00000 -0.01396 38 2S 0.00585 -0.00201 0.00000 0.00000 -0.01341 16 17 18 19 20 16 2 C 1S 2.05316 17 2S -0.06367 0.32174 18 2PX 0.00000 0.00000 0.32231 19 2PY 0.00000 0.00000 0.00000 0.41078 20 2PZ -0.00190 0.00398 0.00000 0.00000 0.42225 21 3S -0.15754 0.25759 0.00000 0.00000 -0.03017 22 3PX 0.00000 0.00000 0.22845 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.15244 0.00000 24 3PZ 0.00981 -0.02272 0.00000 0.00000 0.14214 25 4XX -0.01124 -0.01698 0.00000 0.00000 0.00015 26 4YY -0.02151 0.00442 0.00000 0.00000 -0.02045 27 4ZZ -0.01892 0.00037 0.00000 0.00000 0.00891 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01294 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.02297 0.00000 31 3 H 1S -0.05998 0.11633 0.00000 0.22493 -0.13672 32 2S -0.01440 0.03682 0.00000 0.19607 -0.10869 33 4 H 1S -0.05998 0.11633 0.00000 -0.22493 -0.13672 34 2S -0.01440 0.03682 0.00000 -0.19607 -0.10869 35 5 H 1S 0.01237 -0.02806 0.00000 -0.01931 -0.03631 36 2S 0.01369 -0.02861 0.00000 -0.04776 -0.06336 37 6 H 1S 0.01237 -0.02806 0.00000 0.01931 -0.03631 38 2S 0.01369 -0.02861 0.00000 0.04776 -0.06336 21 22 23 24 25 21 3S 0.21545 22 3PX 0.00000 0.16192 23 3PY 0.00000 0.00000 0.05659 24 3PZ -0.02927 0.00000 0.00000 0.04988 25 4XX -0.01278 0.00000 0.00000 0.00132 0.00101 26 4YY 0.00629 0.00000 0.00000 -0.00726 -0.00010 27 4ZZ 0.00022 0.00000 0.00000 0.00277 0.00009 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00917 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.00862 0.00000 0.00000 31 3 H 1S 0.10586 0.00000 0.08367 -0.05499 -0.00600 32 2S 0.03797 0.00000 0.07312 -0.03967 -0.00203 33 4 H 1S 0.10586 0.00000 -0.08367 -0.05499 -0.00600 34 2S 0.03797 0.00000 -0.07312 -0.03967 -0.00203 35 5 H 1S -0.02892 0.00000 -0.00849 -0.01424 0.00061 36 2S -0.02280 0.00000 -0.01889 -0.02126 0.00100 37 6 H 1S -0.02892 0.00000 0.00849 -0.01424 0.00061 38 2S -0.02280 0.00000 0.01889 -0.02126 0.00100 26 27 28 29 30 26 4YY 0.00127 27 4ZZ -0.00026 0.00049 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00052 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00195 31 3 H 1S 0.00868 -0.00239 0.00000 0.00000 -0.01396 32 2S 0.00585 -0.00201 0.00000 0.00000 -0.01341 33 4 H 1S 0.00868 -0.00239 0.00000 0.00000 0.01396 34 2S 0.00585 -0.00201 0.00000 0.00000 0.01341 35 5 H 1S 0.00080 0.00237 0.00000 0.00000 0.01017 36 2S 0.00234 0.00018 0.00000 0.00000 0.01068 37 6 H 1S 0.00080 0.00237 0.00000 0.00000 -0.01017 38 2S 0.00234 0.00018 0.00000 0.00000 -0.01068 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 -0.02679 -0.03213 0.03245 0.05373 0.21403 36 2S -0.03213 -0.03713 0.05373 0.06785 0.16173 37 6 H 1S 0.03245 0.05373 -0.02679 -0.03213 -0.03808 38 2S 0.05373 0.06785 -0.03213 -0.03713 -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 0.32174 3 2PX 0.00000 0.00000 0.32231 4 2PY 0.00000 0.00000 0.00000 0.41078 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.42225 6 3S -0.02903 0.20923 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.13016 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.08686 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.08099 10 4XX -0.00089 -0.01206 0.00000 0.00000 0.00000 11 4YY -0.00170 0.00314 0.00000 0.00000 0.00000 12 4ZZ -0.00150 0.00026 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 0.00000 0.00000 -0.00395 17 2S -0.00085 0.01513 0.00000 0.00000 0.05054 18 2PX 0.00000 0.00000 0.03892 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00333 0.00000 20 2PZ -0.00395 0.05054 0.00000 0.00000 0.10290 21 3S -0.00059 0.01124 0.00000 0.00000 0.03289 22 3PX 0.00000 0.00000 0.05648 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00194 0.00000 24 3PZ -0.00248 0.02644 0.00000 0.00000 0.01551 25 4XX 0.00000 -0.00047 0.00000 0.00000 -0.00113 26 4YY 0.00000 -0.00078 0.00000 0.00000 -0.00164 27 4ZZ -0.00030 0.00320 0.00000 0.00000 0.00139 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00247 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00284 0.00000 31 3 H 1S 0.00000 -0.00024 0.00000 -0.00015 -0.00059 32 2S 0.00020 -0.00323 0.00000 -0.00242 -0.00661 33 4 H 1S 0.00000 -0.00024 0.00000 -0.00015 -0.00059 34 2S 0.00020 -0.00323 0.00000 -0.00242 -0.00661 35 5 H 1S -0.00199 0.03202 0.00000 0.07086 0.02677 36 2S -0.00133 0.01757 0.00000 0.04426 0.01525 37 6 H 1S -0.00199 0.03202 0.00000 0.07086 0.02677 38 2S -0.00133 0.01757 0.00000 0.04426 0.01525 6 7 8 9 10 6 3S 0.21545 7 3PX 0.00000 0.16192 8 3PY 0.00000 0.00000 0.05659 9 3PZ 0.00000 0.00000 0.00000 0.04988 10 4XX -0.00805 0.00000 0.00000 0.00000 0.00101 11 4YY 0.00396 0.00000 0.00000 0.00000 -0.00003 12 4ZZ 0.00014 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 0.00000 0.00000 -0.00248 0.00000 17 2S 0.01124 0.00000 0.00000 0.02644 -0.00047 18 2PX 0.00000 0.05648 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00194 0.00000 0.00000 20 2PZ 0.03289 0.00000 0.00000 0.01551 -0.00113 21 3S 0.00089 0.00000 0.00000 0.02129 -0.00069 22 3PX 0.00000 0.09496 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00119 0.00000 0.00000 24 3PZ 0.02129 0.00000 0.00000 0.00120 -0.00085 25 4XX -0.00069 0.00000 0.00000 -0.00085 0.00002 26 4YY -0.00169 0.00000 0.00000 -0.00158 0.00001 27 4ZZ 0.00267 0.00000 0.00000 0.00018 -0.00007 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00149 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00092 0.00000 0.00000 31 3 H 1S -0.00221 0.00000 -0.00075 -0.00258 0.00000 32 2S -0.00609 0.00000 -0.00353 -0.00821 0.00007 33 4 H 1S -0.00221 0.00000 -0.00075 -0.00258 0.00000 34 2S -0.00609 0.00000 -0.00353 -0.00821 0.00007 35 5 H 1S 0.04002 0.00000 0.03661 0.01496 -0.00071 36 2S 0.02680 0.00000 0.03616 0.01219 -0.00071 37 6 H 1S 0.04002 0.00000 0.03661 0.01496 -0.00071 38 2S 0.02680 0.00000 0.03616 0.01219 -0.00071 11 12 13 14 15 11 4YY 0.00127 12 4ZZ -0.00009 0.00049 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00052 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00195 16 2 C 1S 0.00000 -0.00030 0.00000 0.00000 0.00000 17 2S -0.00078 0.00320 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00247 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00284 20 2PZ -0.00164 0.00139 0.00000 0.00000 0.00000 21 3S -0.00169 0.00267 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00149 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00092 24 3PZ -0.00158 0.00018 0.00000 0.00000 0.00000 25 4XX 0.00001 -0.00007 0.00000 0.00000 0.00000 26 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.00003 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 0.00017 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00058 31 3 H 1S 0.00000 0.00003 0.00000 0.00000 0.00011 32 2S 0.00020 0.00002 0.00000 0.00000 0.00046 33 4 H 1S 0.00000 0.00003 0.00000 0.00000 0.00011 34 2S 0.00020 0.00002 0.00000 0.00000 0.00046 35 5 H 1S 0.00315 -0.00051 0.00000 0.00000 0.00368 36 2S 0.00240 -0.00075 0.00000 0.00000 0.00084 37 6 H 1S 0.00315 -0.00051 0.00000 0.00000 0.00368 38 2S 0.00240 -0.00075 0.00000 0.00000 0.00084 16 17 18 19 20 16 2 C 1S 2.05316 17 2S -0.01395 0.32174 18 2PX 0.00000 0.00000 0.32231 19 2PY 0.00000 0.00000 0.00000 0.41078 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.42225 21 3S -0.02903 0.20923 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.13016 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.08686 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.08099 25 4XX -0.00089 -0.01206 0.00000 0.00000 0.00000 26 4YY -0.00170 0.00314 0.00000 0.00000 0.00000 27 4ZZ -0.00150 0.00026 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 -0.00199 0.03202 0.00000 0.07086 0.02677 32 2S -0.00133 0.01757 0.00000 0.04426 0.01525 33 4 H 1S -0.00199 0.03202 0.00000 0.07086 0.02677 34 2S -0.00133 0.01757 0.00000 0.04426 0.01525 35 5 H 1S 0.00000 -0.00024 0.00000 -0.00015 -0.00059 36 2S 0.00020 -0.00323 0.00000 -0.00242 -0.00661 37 6 H 1S 0.00000 -0.00024 0.00000 -0.00015 -0.00059 38 2S 0.00020 -0.00323 0.00000 -0.00242 -0.00661 21 22 23 24 25 21 3S 0.21545 22 3PX 0.00000 0.16192 23 3PY 0.00000 0.00000 0.05659 24 3PZ 0.00000 0.00000 0.00000 0.04988 25 4XX -0.00805 0.00000 0.00000 0.00000 0.00101 26 4YY 0.00396 0.00000 0.00000 0.00000 -0.00003 27 4ZZ 0.00014 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 0.04002 0.00000 0.03661 0.01496 -0.00071 32 2S 0.02680 0.00000 0.03616 0.01219 -0.00071 33 4 H 1S 0.04002 0.00000 0.03661 0.01496 -0.00071 34 2S 0.02680 0.00000 0.03616 0.01219 -0.00071 35 5 H 1S -0.00221 0.00000 -0.00075 -0.00258 0.00000 36 2S -0.00609 0.00000 -0.00353 -0.00821 0.00007 37 6 H 1S -0.00221 0.00000 -0.00075 -0.00258 0.00000 38 2S -0.00609 0.00000 -0.00353 -0.00821 0.00007 26 27 28 29 30 26 4YY 0.00127 27 4ZZ -0.00009 0.00049 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00052 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00195 31 3 H 1S 0.00315 -0.00051 0.00000 0.00000 0.00368 32 2S 0.00240 -0.00075 0.00000 0.00000 0.00084 33 4 H 1S 0.00315 -0.00051 0.00000 0.00000 0.00368 34 2S 0.00240 -0.00075 0.00000 0.00000 0.00084 35 5 H 1S 0.00000 0.00003 0.00000 0.00000 0.00011 36 2S 0.00020 0.00002 0.00000 0.00000 0.00046 37 6 H 1S 0.00000 0.00003 0.00000 0.00000 0.00011 38 2S 0.00020 0.00002 0.00000 0.00000 0.00046 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 -0.00002 -0.00119 0.00000 0.00041 0.21403 36 2S -0.00119 -0.00633 0.00041 0.00433 0.10646 37 6 H 1S 0.00000 0.00041 -0.00002 -0.00119 -0.00053 38 2S 0.00041 0.00433 -0.00119 -0.00633 -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 0.55034 4 2PY 0.73086 5 2PZ 0.76939 6 3S 0.57475 7 3PX 0.44502 8 3PY 0.28447 9 3PZ 0.22330 10 4XX -0.02586 11 4YY 0.01241 12 4ZZ 0.00403 13 4XY 0.00000 14 4XZ 0.00464 15 4YZ 0.01530 16 2 C 1S 1.99171 17 2S 0.70509 18 2PX 0.55034 19 2PY 0.73086 20 2PZ 0.76939 21 3S 0.57475 22 3PX 0.44502 23 3PY 0.28447 24 3PZ 0.22330 25 4XX -0.02586 26 4YY 0.01241 27 4ZZ 0.00403 28 4XY 0.00000 29 4XZ 0.00464 30 4YZ 0.01530 31 3 H 1S 0.52926 32 2S 0.32801 33 4 H 1S 0.52926 34 2S 0.32801 35 5 H 1S 0.52926 36 2S 0.32801 37 6 H 1S 0.52926 38 2S 0.32801 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.914257 0.687089 -0.035492 -0.035492 0.377542 0.377542 2 C 0.687089 4.914257 0.377542 0.377542 -0.035492 -0.035492 3 H -0.035492 0.377542 0.562355 -0.043544 -0.008729 0.005144 4 H -0.035492 0.377542 -0.043544 0.562355 0.005144 -0.008729 5 H 0.377542 -0.035492 -0.008729 0.005144 0.562355 -0.043544 6 H 0.377542 -0.035492 0.005144 -0.008729 -0.043544 0.562355 Mulliken charges: 1 1 C -0.285447 2 C -0.285447 3 H 0.142724 4 H 0.142724 5 H 0.142724 6 H 0.142724 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): = 82.2149 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= -15.0313 YY= -12.1180 ZZ= -11.9975 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9824 YY= 0.9309 ZZ= 1.0515 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.5784 YYYY= -26.1763 ZZZZ= -66.7285 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5226 XXZZ= -14.5835 YYZZ= -13.2612 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.333308318095D+01 E-N=-2.480516198446D+02 KE= 7.777002436312D+01 Symmetry AG KE= 3.738154102759D+01 Symmetry B1G KE= 3.003359100283D-34 Symmetry B2G KE= 3.273971718331D-33 Symmetry B3G KE= 2.094429017673D+00 Symmetry AU KE= 3.393535945477D-34 Symmetry B1U KE= 3.432913892301D+01 Symmetry B2U KE= 1.878359035163D+00 Symmetry B3U KE= 2.086556359682D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -10.184274 15.872571 2 (B1U)--O -10.183381 15.886439 3 (AG)--O -0.754745 1.538383 4 (B1U)--O -0.577324 1.278131 5 (B2U)--O -0.464671 0.939180 6 (AG)--O -0.416401 1.279817 7 (B3G)--O -0.353209 1.047215 8 (B3U)--O -0.266630 1.043278 9 (B2G)--V 0.018790 1.234519 10 (AG)--V 0.122359 0.901823 11 (B2U)--V 0.140242 0.906468 12 (B1U)--V 0.157556 1.135259 13 (B3G)--V 0.244055 0.964502 14 (B1U)--V 0.332369 1.092133 15 (AG)--V 0.480342 1.448254 16 (B3U)--V 0.548462 1.989301 17 (B2U)--V 0.568569 1.551836 18 (B2G)--V 0.637275 2.265337 19 (AG)--V 0.655231 1.527091 20 (B1U)--V 0.699045 2.581383 21 (B2U)--V 0.847476 2.455119 22 (B3G)--V 0.872180 2.933470 23 (B1U)--V 0.931694 2.761800 24 (AG)--V 0.941079 2.568877 25 (B1U)--V 1.105740 2.333069 26 (B3G)--V 1.215799 2.190736 27 (B3U)--V 1.462743 2.656253 28 (B1G)--V 1.545178 2.650687 29 (AU)--V 1.832897 2.975153 30 (AG)--V 1.890262 3.086803 31 (B2U)--V 1.987878 3.453810 32 (AG)--V 2.088266 3.414817 33 (B1U)--V 2.285425 3.576616 34 (B2G)--V 2.386257 3.615013 35 (B3G)--V 2.701424 4.133147 36 (B1U)--V 2.705337 4.841936 37 (AG)--V 4.096884 10.078823 38 (B1U)--V 4.246335 9.991786 Total kinetic energy from orbitals= 7.777002436312D+01 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/254380/Gau-9512.EIn" output file "/scratch/webmo-13362/254380/Gau-9512.EOu" message file "/scratch/webmo-13362/254380/Gau-9512.EMs" fchk file "/scratch/webmo-13362/254380/Gau-9512.EFC" mat. el file "/scratch/webmo-13362/254380/Gau-9512.EUF" Writing Wrt12E file "/scratch/webmo-13362/254380/Gau-9512.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 ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA 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 ALPHA FOCK MATRIX from file 10536 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 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.18380 2 C 1 s Val( 2s) 1.07346 -0.14728 3 C 1 s Ryd( 3s) 0.00115 1.06077 4 C 1 s Ryd( 4s) 0.00001 3.99139 5 C 1 px Val( 2p) 0.99783 -0.10609 6 C 1 px Ryd( 3p) 0.00145 0.58100 7 C 1 py Val( 2p) 1.20986 -0.04026 8 C 1 py Ryd( 3p) 0.00326 0.90061 9 C 1 pz Val( 2p) 1.13639 -0.00899 10 C 1 pz Ryd( 3p) 0.00321 0.53602 11 C 1 dxy Ryd( 3d) 0.00000 1.68904 12 C 1 dxz Ryd( 3d) 0.00073 1.91854 13 C 1 dyz Ryd( 3d) 0.00136 2.26097 14 C 1 dx2y2 Ryd( 3d) 0.00110 2.02590 15 C 1 dz2 Ryd( 3d) 0.00087 2.35896 16 C 2 s Cor( 1s) 2.00000 -10.18380 17 C 2 s Val( 2s) 1.07346 -0.14728 18 C 2 s Ryd( 3s) 0.00115 1.06077 19 C 2 s Ryd( 4s) 0.00001 3.99139 20 C 2 px Val( 2p) 0.99783 -0.10609 21 C 2 px Ryd( 3p) 0.00145 0.58100 22 C 2 py Val( 2p) 1.20986 -0.04026 23 C 2 py Ryd( 3p) 0.00326 0.90061 24 C 2 pz Val( 2p) 1.13639 -0.00899 25 C 2 pz Ryd( 3p) 0.00321 0.53602 26 C 2 dxy Ryd( 3d) 0.00000 1.68904 27 C 2 dxz Ryd( 3d) 0.00073 1.91854 28 C 2 dyz Ryd( 3d) 0.00136 2.26097 29 C 2 dx2y2 Ryd( 3d) 0.00110 2.02590 30 C 2 dz2 Ryd( 3d) 0.00087 2.35896 31 H 3 s Val( 1s) 0.78396 0.10172 32 H 3 s Ryd( 2s) 0.00071 0.61652 33 H 4 s Val( 1s) 0.78396 0.10172 34 H 4 s Ryd( 2s) 0.00071 0.61652 35 H 5 s Val( 1s) 0.78396 0.10172 36 H 5 s Ryd( 2s) 0.00071 0.61652 37 H 6 s Val( 1s) 0.78396 0.10172 38 H 6 s Ryd( 2s) 0.00071 0.61652 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.43066 2.00000 4.41753 0.01313 6.43066 C 2 -0.43066 2.00000 4.41753 0.01313 6.43066 H 3 0.21533 0.00000 0.78396 0.00071 0.78467 H 4 0.21533 0.00000 0.78396 0.00071 0.78467 H 5 0.21533 0.00000 0.78396 0.00071 0.78467 H 6 0.21533 0.00000 0.78396 0.00071 0.78467 ==================================================================== * Total * 0.00000 3.99999 11.97092 0.02909 16.00000 Natural Population --------------------------------------------------------- Core 3.99999 ( 99.9998% of 4) Valence 11.97092 ( 99.7577% of 12) Natural Minimal Basis 15.97091 ( 99.8182% of 16) Natural Rydberg Basis 0.02909 ( 0.1818% of 16) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.07)2p( 3.34)3p( 0.01) C 2 [core]2s( 1.07)2p( 3.34)3p( 0.01) H 3 1s( 0.78) H 4 1s( 0.78) H 5 1s( 0.78) H 6 1s( 0.78) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 15.94659 0.05341 2 6 0 0 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 3.99999 (100.000% of 4) Valence Lewis 11.94660 ( 99.555% of 12) ================== ============================= Total Lewis 15.94659 ( 99.666% of 16) ----------------------------------------------------- Valence non-Lewis 0.04126 ( 0.258% of 16) Rydberg non-Lewis 0.01215 ( 0.076% of 16) ================== ============================= Total non-Lewis 0.05341 ( 0.334% of 16) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) 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. (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 0.9989 -0.0381 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0269 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 0.9989 -0.0381 0.0000 0.0000 0.0000 0.0000 0.0000 0.0269 0.0000 0.0000 0.0000 4. (1.99634) BD ( 2) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 40.03%)p 1.50( 59.88%)d 0.00( 0.09%) 0.0000 0.6322 -0.0259 0.0006 0.0000 0.0000 0.0000 0.0000 -0.7726 -0.0442 0.0000 0.0000 0.0000 -0.0025 0.0292 ( 50.00%) 0.7071* C 2 s( 40.03%)p 1.50( 59.88%)d 0.00( 0.09%) 0.0000 0.6322 -0.0259 0.0006 0.0000 0.0000 0.0000 0.0000 0.7726 0.0442 0.0000 0.0000 0.0000 -0.0025 0.0292 5. (1.98757) BD ( 1) C 1- H 5 ( 60.85%) 0.7801* C 1 s( 29.98%)p 2.33( 69.93%)d 0.00( 0.09%) 0.0000 0.5474 0.0118 -0.0003 0.0000 0.0000 0.7067 -0.0085 0.4468 0.0126 0.0000 0.0000 0.0217 -0.0212 -0.0016 ( 39.15%) 0.6257* H 5 s(100.00%) 1.0000 0.0016 6. (1.98757) BD ( 1) C 1- H 6 ( 60.85%) 0.7801* C 1 s( 29.98%)p 2.33( 69.93%)d 0.00( 0.09%) 0.0000 0.5474 0.0118 -0.0003 0.0000 0.0000 -0.7067 0.0085 0.4468 0.0126 0.0000 0.0000 -0.0217 -0.0212 -0.0016 ( 39.15%) 0.6257* H 6 s(100.00%) 1.0000 0.0016 7. (1.98757) BD ( 1) C 2- H 3 ( 60.85%) 0.7801* C 2 s( 29.98%)p 2.33( 69.93%)d 0.00( 0.09%) 0.0000 0.5474 0.0118 -0.0003 0.0000 0.0000 0.7067 -0.0085 -0.4468 -0.0126 0.0000 0.0000 -0.0217 -0.0212 -0.0016 ( 39.15%) 0.6257* H 3 s(100.00%) 1.0000 0.0016 8. (1.98757) BD ( 1) C 2- H 4 ( 60.85%) 0.7801* C 2 s( 29.98%)p 2.33( 69.93%)d 0.00( 0.09%) 0.0000 0.5474 0.0118 -0.0003 0.0000 0.0000 -0.7067 0.0085 -0.4468 -0.0126 0.0000 0.0000 0.0217 -0.0212 -0.0016 ( 39.15%) 0.6257* H 4 s(100.00%) 1.0000 0.0016 ---------------- non-Lewis ---------------------------------------------------- 9. (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%) 10. (0.00275) BD*( 2) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 40.03%)p 1.50( 59.88%)d 0.00( 0.09%) 0.0000 0.6322 -0.0259 0.0006 0.0000 0.0000 0.0000 0.0000 -0.7726 -0.0442 0.0000 0.0000 0.0000 -0.0025 0.0292 ( 50.00%) -0.7071* C 2 s( 40.03%)p 1.50( 59.88%)d 0.00( 0.09%) 0.0000 0.6322 -0.0259 0.0006 0.0000 0.0000 0.0000 0.0000 0.7726 0.0442 0.0000 0.0000 0.0000 -0.0025 0.0292 11. (0.00963) BD*( 1) C 1- H 5 ( 39.15%) 0.6257* C 1 s( 29.98%)p 2.33( 69.93%)d 0.00( 0.09%) 0.0000 -0.5474 -0.0118 0.0003 0.0000 0.0000 -0.7067 0.0085 -0.4468 -0.0126 0.0000 0.0000 -0.0217 0.0212 0.0016 ( 60.85%) -0.7801* H 5 s(100.00%) -1.0000 -0.0016 12. (0.00963) BD*( 1) C 1- H 6 ( 39.15%) 0.6257* C 1 s( 29.98%)p 2.33( 69.93%)d 0.00( 0.09%) 0.0000 -0.5474 -0.0118 0.0003 0.0000 0.0000 0.7067 -0.0085 -0.4468 -0.0126 0.0000 0.0000 0.0217 0.0212 0.0016 ( 60.85%) -0.7801* H 6 s(100.00%) -1.0000 -0.0016 13. (0.00963) BD*( 1) C 2- H 3 ( 39.15%) 0.6257* C 2 s( 29.98%)p 2.33( 69.93%)d 0.00( 0.09%) 0.0000 -0.5474 -0.0118 0.0003 0.0000 0.0000 -0.7067 0.0085 0.4468 0.0126 0.0000 0.0000 0.0217 0.0212 0.0016 ( 60.85%) -0.7801* H 3 s(100.00%) -1.0000 -0.0016 14. (0.00963) BD*( 1) C 2- H 4 ( 39.15%) 0.6257* C 2 s( 29.98%)p 2.33( 69.93%)d 0.00( 0.09%) 0.0000 -0.5474 -0.0118 0.0003 0.0000 0.0000 0.7067 -0.0085 0.4468 0.0126 0.0000 0.0000 -0.0217 0.0212 0.0016 ( 60.85%) -0.7801* H 4 s(100.00%) -1.0000 -0.0016 15. (0.00350) RY ( 1) C 1 s( 0.00%)p 1.00( 91.24%)d 0.10( 8.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0205 0.9550 0.0000 0.0000 0.0000 0.0000 -0.2960 0.0000 0.0000 16. (0.00116) RY ( 2) C 1 s( 12.87%)p 6.59( 84.84%)d 0.18( 2.29%) 0.0000 0.0155 0.3509 0.0734 0.0000 0.0000 0.0000 0.0000 -0.0569 0.9193 0.0000 0.0000 0.0000 -0.0492 -0.1431 17. (0.00000) RY ( 3) C 1 s( 89.94%)p 0.04( 3.91%)d 0.07( 6.15%) 18. (0.00000) RY ( 4) C 1 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY ( 5) C 1 s( 63.07%)p 0.17( 10.81%)d 0.41( 26.13%) 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( 0.07%)d99.99( 99.93%) 22. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00( 8.85%)d10.29( 91.15%) 23. (0.00000) RY ( 9) C 1 s( 6.40%)p 0.03( 0.19%)d14.59( 93.41%) 24. (0.00000) RY (10) C 1 s( 27.73%)p 0.02( 0.42%)d 2.59( 71.85%) 25. (0.00350) RY ( 1) C 2 s( 0.00%)p 1.00( 91.24%)d 0.10( 8.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0205 0.9550 0.0000 0.0000 0.0000 0.0000 0.2960 0.0000 0.0000 26. (0.00116) RY ( 2) C 2 s( 12.87%)p 6.59( 84.84%)d 0.18( 2.29%) 0.0000 0.0155 0.3509 0.0734 0.0000 0.0000 0.0000 0.0000 0.0569 -0.9193 0.0000 0.0000 0.0000 -0.0492 -0.1431 27. (0.00000) RY ( 3) C 2 s( 89.94%)p 0.04( 3.91%)d 0.07( 6.15%) 28. (0.00000) RY ( 4) C 2 s( 0.00%)p 1.00(100.00%) 29. (0.00000) RY ( 5) C 2 s( 65.63%)p 0.16( 10.27%)d 0.37( 24.10%) 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( 8.85%)d10.29( 91.15%) 33. (0.00000) RY ( 9) C 2 s( 3.84%)p 0.19( 0.73%)d24.85( 95.43%) 34. (0.00000) RY (10) C 2 s( 27.73%)p 0.02( 0.42%)d 2.59( 71.85%) 35. (0.00071) RY ( 1) H 3 s(100.00%) -0.0016 1.0000 36. (0.00071) RY ( 1) H 4 s(100.00%) -0.0016 1.0000 37. (0.00071) RY ( 1) H 5 s(100.00%) -0.0016 1.0000 38. (0.00071) RY ( 1) H 6 s(100.00%) -0.0016 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. BD ( 1) C 1- C 2 180.0 0.0 91.0 180.0 89.0 89.0 180.0 89.0 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 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 ( 2) C 1- C 2 11. BD*( 1) C 1- H 5 0.81 1.10 0.027 4. BD ( 2) C 1- C 2 12. BD*( 1) C 1- H 6 0.81 1.10 0.027 4. BD ( 2) C 1- C 2 13. BD*( 1) C 2- H 3 0.81 1.10 0.027 4. BD ( 2) C 1- C 2 14. BD*( 1) C 2- H 4 0.81 1.10 0.027 5. BD ( 1) C 1- H 5 14. BD*( 1) C 2- H 4 3.76 0.96 0.054 5. BD ( 1) C 1- H 5 25. RY ( 1) C 2 1.40 1.57 0.042 6. BD ( 1) C 1- H 6 13. BD*( 1) C 2- H 3 3.76 0.96 0.054 6. BD ( 1) C 1- H 6 25. RY ( 1) C 2 1.40 1.57 0.042 7. BD ( 1) C 2- H 3 12. BD*( 1) C 1- H 6 3.76 0.96 0.054 7. BD ( 1) C 2- H 3 15. RY ( 1) C 1 1.40 1.57 0.042 8. BD ( 1) C 2- H 4 11. BD*( 1) C 1- H 5 3.76 0.96 0.054 8. BD ( 1) C 2- H 4 15. RY ( 1) C 1 1.40 1.57 0.042 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C2H4) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.18380 2. CR ( 1) C 2 2.00000 -10.18380 3. BD ( 1) C 1- C 2 2.00000 -0.26663 4. BD ( 2) C 1- C 2 1.99634 -0.61492 11(g),12(g),13(g),14(g) 5. BD ( 1) C 1- H 5 1.98757 -0.48157 14(v),25(v) 6. BD ( 1) C 1- H 6 1.98757 -0.48157 13(v),25(v) 7. BD ( 1) C 2- H 3 1.98757 -0.48157 12(v),15(v) 8. BD ( 1) C 2- H 4 1.98757 -0.48157 11(v),15(v) ------ non-Lewis ---------------------------------- 9. BD*( 1) C 1- C 2 0.00000 0.04779 10. BD*( 2) C 1- C 2 0.00275 0.68099 11. BD*( 1) C 1- H 5 0.00963 0.48289 12. BD*( 1) C 1- H 6 0.00963 0.48289 13. BD*( 1) C 2- H 3 0.00963 0.48289 14. BD*( 1) C 2- H 4 0.00963 0.48289 15. RY ( 1) C 1 0.00350 1.08660 16. RY ( 2) C 1 0.00116 0.65609 17. RY ( 3) C 1 0.00000 1.85044 18. RY ( 4) C 1 0.00000 0.58643 19. RY ( 5) C 1 0.00000 2.82339 20. RY ( 6) C 1 0.00000 1.68904 21. RY ( 7) C 1 0.00000 1.91644 22. RY ( 8) C 1 0.00000 2.07092 23. RY ( 9) C 1 0.00000 2.15545 24. RY (10) C 1 0.00000 2.46480 25. RY ( 1) C 2 0.00350 1.08660 26. RY ( 2) C 2 0.00116 0.65609 27. RY ( 3) C 2 0.00000 1.85044 28. RY ( 4) C 2 0.00000 0.58643 29. RY ( 5) C 2 0.00000 2.89743 30. RY ( 6) C 2 0.00000 1.68904 31. RY ( 7) C 2 0.00000 1.91644 32. RY ( 8) C 2 0.00000 2.07092 33. RY ( 9) C 2 0.00000 2.08140 34. RY (10) C 2 0.00000 2.46480 35. RY ( 1) H 3 0.00071 0.61560 36. RY ( 1) H 4 0.00071 0.61560 37. RY ( 1) H 5 0.00071 0.61560 38. RY ( 1) H 6 0.00071 0.61560 ------------------------------- Total Lewis 15.94659 ( 99.6662%) Valence non-Lewis 0.04126 ( 0.2579%) Rydberg non-Lewis 0.01215 ( 0.0759%) ------------------------------- Total unit 1 16.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE BOND D 1 2 S 1 5 S 1 6 S 2 3 S 2 4 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 876984 words of 99983554 available 3 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 5 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.05341, f(w)=0.74829 converged after 2 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.05341 0.00523 0.74829 0.80938 0.80938 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 ---- --- --- --- --- --- --- 1. C 0 2 0 0 1 1 2. C 2 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* 97.79 2 0.55 C 1- C 2, ( C 1- H 5), ( C 2- H 4), H 4 3 0.55 C 1- C 2, ( C 1- H 6), ( C 2- H 3), H 3 4 0.55 C 1- C 2, ( C 1- H 6), ( C 2- H 3), H 6 5 0.55 C 1- C 2, ( C 1- H 5), ( C 2- H 4), H 5 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 ---- ------ ------ ------ ------ ------ ------ 1. C t 0.0000 2.0221 0.0000 0.0000 0.9890 0.9890 c --- 2.0002 0.0000 0.0000 0.7743 0.7743 i --- 0.0219 0.0000 0.0000 0.2146 0.2146 2. C t 2.0221 0.0000 0.9890 0.9890 0.0000 0.0000 c 2.0002 --- 0.7743 0.7743 0.0000 0.0000 i 0.0219 --- 0.2146 0.2146 0.0000 0.0000 3. H t 0.0000 0.9890 0.0055 0.0000 0.0000 0.0000 c 0.0000 0.7743 --- 0.0000 0.0000 0.0000 i 0.0000 0.2146 --- 0.0000 0.0000 0.0000 4. H t 0.0000 0.9890 0.0000 0.0055 0.0000 0.0000 c 0.0000 0.7743 0.0000 --- 0.0000 0.0000 i 0.0000 0.2146 0.0000 --- 0.0000 0.0000 5. H t 0.9890 0.0000 0.0000 0.0000 0.0055 0.0000 c 0.7743 0.0000 0.0000 0.0000 --- 0.0000 i 0.2146 0.0000 0.0000 0.0000 --- 0.0000 6. H t 0.9890 0.0000 0.0000 0.0000 0.0000 0.0055 c 0.7743 0.0000 0.0000 0.0000 0.0000 --- i 0.2146 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 4.0000 3.5488 0.4512 2. C 4.0000 3.5488 0.4512 3. H 0.9890 0.7743 0.2146 4. H 0.9890 0.7743 0.2146 5. H 0.9890 0.7743 0.2146 6. H 0.9890 0.7743 0.2146 $NRTSTR STR ! Wgt = 97.79% BOND D 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 15700 words (0.12 MB) Read Unf file /scratch/webmo-13362/254380/Gau-9512.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C2H4 NAtoms= 6 NBasis= 38 NBsUse= 38 ICharg= 0 Multip= 1 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= -78.5874582996 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C2H4\BESSELMAN\14-Apr-2018\0\\ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\C2 H4\\0,1\C\C,1,1.330926\H,2,1.087497006,1,121.8640065\H,2,1.087497006,1 ,121.8640065,3,180.,0\H,1,1.087497006,2,121.8640065,3,0.,0\H,1,1.08749 7006,2,121.8640065,3,180.,0\\Version=EM64L-G09RevD.01\State=1-AG\HF=-7 8.5874583\RMSD=4.947e-09\Dipole=0.,0.,0.\Quadrupole=0.6921188,-1.47384 92,0.7817305,0.,0.,0.\PG=D02H [C2"(C1.C1),SG(H4)]\\@ CONFIDENCE IS WHAT YOU FEEL BEFORE YOU FULLY COMPREHEND THE SITUATION. Job cpu time: 0 days 0 hours 0 minutes 14.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 14 07:19:45 2018.