Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/53923/Gau-28099.inp" -scrdir="/scratch/webmo-13362/53923/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 28100. 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 4-Jan-2017 ****************************************** %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; ----------- C2H6 ethane ----------- 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 2 B4 1 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 Variables: B1 1.53054 B2 1.09616 B3 1.09616 B4 1.09616 B5 1.09616 B6 1.09616 B7 1.09616 A1 111.35074 A2 111.35074 A3 111.35074 A4 111.35074 A5 111.35074 A6 111.35074 D1 119.99997 D2 -119.99997 D3 180. D4 -60.00003 D5 60.00003 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 1.530542 3 1 0 1.020933 0.000000 1.929629 4 1 0 -0.510466 0.884154 1.929629 5 1 0 -0.510466 -0.884154 1.929629 6 1 0 -1.020933 0.000000 -0.399087 7 1 0 0.510466 0.884154 -0.399087 8 1 0 0.510466 -0.884154 -0.399087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530542 0.000000 3 H 2.183065 1.096164 0.000000 4 H 2.183065 1.096163 1.768307 0.000000 5 H 2.183065 1.096163 1.768307 1.768308 0.000000 6 H 1.096164 2.183065 3.097117 2.542680 2.542680 7 H 1.096163 2.183065 2.542680 2.542680 3.097117 8 H 1.096163 2.183065 2.542680 3.097117 2.542680 6 7 8 6 H 0.000000 7 H 1.768307 0.000000 8 H 1.768307 1.768308 0.000000 Stoichiometry C2H6 Framework group S6[C3(C.C),X(H6)] Deg. of freedom 3 Full point group S6 NOp 6 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.765271 2 6 0 0.000000 0.000000 -0.765271 3 1 0 0.000000 1.020933 -1.164358 4 1 0 0.884154 -0.510467 -1.164358 5 1 0 -0.884154 -0.510467 -1.164358 6 1 0 0.000000 -1.020933 1.164358 7 1 0 0.884154 0.510467 1.164358 8 1 0 -0.884154 0.510467 1.164358 --------------------------------------------------------------------- Rotational constants (GHZ): 80.1837417 19.8930810 19.8930810 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 **** 7 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 **** 8 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 21 symmetry adapted cartesian basis functions of AG symmetry. There are 21 symmetry adapted cartesian basis functions of AU symmetry. There are 21 symmetry adapted basis functions of AG symmetry. There are 21 symmetry adapted basis functions of AU symmetry. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1092244034 Hartrees. NAtoms= 8 NActive= 8 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 42 RedAO= T EigKep= 6.00D-03 NBF= 21 21 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 21 21 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) (AU) (AG) (AU) (EU) (EU) (AG) (EG) (EG) Virtual (AG) (EU) (EU) (AU) (EG) (EG) (AU) (AG) (EU) (EU) (AU) (EG) (EG) (EU) (EU) (AG) (EG) (EG) (AU) (AG) (AU) (EU) (EU) (AG) (EG) (EG) (EU) (EU) (EG) (EG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=1295948. 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) = -79.8304174812 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0108 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (EU) (EU) (AG) (EG) (EG) Virtual (AG) (AU) (EU) (EU) (EG) (EG) (AU) (AG) (EU) (EU) (EG) (EG) (AU) (EU) (EU) (AG) (EG) (EG) (AU) (AG) (AU) (EU) (EU) (AG) (EG) (EG) (EU) (EU) (EG) (EG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.17237 -10.17215 -0.74741 -0.61196 -0.43008 Alpha occ. eigenvalues -- -0.43008 -0.36284 -0.34007 -0.34007 Alpha virt. eigenvalues -- 0.10478 0.15604 0.16369 0.16369 0.19023 Alpha virt. eigenvalues -- 0.19023 0.24254 0.51313 0.54375 0.54375 Alpha virt. eigenvalues -- 0.63680 0.63680 0.66851 0.88299 0.88299 Alpha virt. eigenvalues -- 0.90655 0.91965 0.91965 0.97929 1.06596 Alpha virt. eigenvalues -- 1.43937 1.52623 1.52623 1.93238 1.98091 Alpha virt. eigenvalues -- 1.98091 2.27060 2.27060 2.33313 2.33313 Alpha virt. eigenvalues -- 2.58721 4.14494 4.36592 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (AU)--O (AG)--O (AU)--O (EU)--O Eigenvalues -- -10.17237 -10.17215 -0.74741 -0.61196 -0.43008 1 1 C 1S 0.70202 0.70218 -0.14858 -0.12950 0.00000 2 2S 0.03505 0.03539 0.28295 0.25605 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.24344 4 2PY 0.00000 0.00000 0.00000 0.00000 0.20662 5 2PZ 0.00012 -0.00013 -0.05468 0.13159 0.00000 6 3S -0.00882 -0.01484 0.24103 0.25902 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.10992 8 3PY 0.00000 0.00000 0.00000 0.00000 0.09330 9 3PZ -0.00091 0.00202 -0.00722 0.04759 0.00000 10 4XX -0.00651 -0.00635 -0.00156 0.00571 0.00713 11 4YY -0.00651 -0.00635 -0.00156 0.00571 -0.00713 12 4ZZ -0.00682 -0.00620 0.00476 -0.01513 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00970 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00244 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00207 16 2 C 1S 0.70202 -0.70218 -0.14858 0.12950 0.00000 17 2S 0.03505 -0.03539 0.28295 -0.25605 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.24344 19 2PY 0.00000 0.00000 0.00000 0.00000 0.20662 20 2PZ -0.00012 -0.00013 0.05468 0.13159 0.00000 21 3S -0.00882 0.01484 0.24103 -0.25902 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.10992 23 3PY 0.00000 0.00000 0.00000 0.00000 0.09330 24 3PZ 0.00091 0.00202 0.00722 0.04759 0.00000 25 4XX -0.00651 0.00635 -0.00156 -0.00571 -0.00713 26 4YY -0.00651 0.00635 -0.00156 -0.00571 0.00713 27 4ZZ -0.00682 0.00620 0.00476 0.01513 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 -0.00970 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00244 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00207 31 3 H 1S -0.00016 -0.00007 0.08550 -0.11775 0.11487 32 2S 0.00195 -0.00189 0.01853 -0.04419 0.08823 33 4 H 1S -0.00016 -0.00007 0.08550 -0.11775 0.05977 34 2S 0.00195 -0.00189 0.01853 -0.04419 0.04591 35 5 H 1S -0.00016 -0.00007 0.08550 -0.11775 -0.17464 36 2S 0.00195 -0.00189 0.01853 -0.04419 -0.13414 37 6 H 1S -0.00016 0.00007 0.08550 0.11775 -0.11487 38 2S 0.00195 0.00189 0.01853 0.04419 -0.08823 39 7 H 1S -0.00016 0.00007 0.08550 0.11775 0.17464 40 2S 0.00195 0.00189 0.01853 0.04419 0.13414 41 8 H 1S -0.00016 0.00007 0.08550 0.11775 -0.05977 42 2S 0.00195 0.00189 0.01853 0.04419 -0.04591 6 7 8 9 10 (EU)--O (AG)--O (EG)--O (EG)--O (AG)--V Eigenvalues -- -0.43008 -0.36284 -0.34007 -0.34007 0.10478 1 1 C 1S 0.00000 0.01830 0.00000 0.00000 -0.09860 2 2S 0.00000 -0.04374 0.00000 0.00000 0.12389 3 2PX -0.20662 0.00000 0.05674 0.30938 0.00000 4 2PY 0.24344 0.00000 0.30938 -0.05674 0.00000 5 2PZ 0.00000 0.41191 0.00000 0.00000 0.12677 6 3S 0.00000 -0.04914 0.00000 0.00000 1.59103 7 3PX -0.09330 0.00000 0.02746 0.14974 0.00000 8 3PY 0.10992 0.00000 0.14974 -0.02746 0.00000 9 3PZ 0.00000 0.19295 0.00000 0.00000 0.49412 10 4XX 0.00840 0.01062 0.01433 -0.00263 -0.01198 11 4YY -0.00840 0.01062 -0.01433 0.00263 -0.01198 12 4ZZ 0.00000 -0.01183 0.00000 0.00000 0.00177 13 4XY -0.00824 0.00000 0.00303 0.01654 0.00000 14 4XZ -0.00207 0.00000 0.00390 0.02128 0.00000 15 4YZ 0.00244 0.00000 0.02128 -0.00390 0.00000 16 2 C 1S 0.00000 0.01830 0.00000 0.00000 -0.09860 17 2S 0.00000 -0.04374 0.00000 0.00000 0.12389 18 2PX -0.20662 0.00000 -0.05674 -0.30938 0.00000 19 2PY 0.24344 0.00000 -0.30938 0.05674 0.00000 20 2PZ 0.00000 -0.41191 0.00000 0.00000 -0.12677 21 3S 0.00000 -0.04914 0.00000 0.00000 1.59103 22 3PX -0.09330 0.00000 -0.02746 -0.14974 0.00000 23 3PY 0.10992 0.00000 -0.14974 0.02746 0.00000 24 3PZ 0.00000 -0.19295 0.00000 0.00000 -0.49412 25 4XX -0.00840 0.01062 0.01433 -0.00263 -0.01198 26 4YY 0.00840 0.01062 -0.01433 0.00263 -0.01198 27 4ZZ 0.00000 -0.01183 0.00000 0.00000 0.00177 28 4XY 0.00824 0.00000 0.00303 0.01654 0.00000 29 4XZ 0.00207 0.00000 0.00390 0.02128 0.00000 30 4YZ -0.00244 0.00000 0.02128 -0.00390 0.00000 31 3 H 1S 0.13534 0.08176 -0.21211 0.03890 -0.01329 32 2S 0.10395 0.07953 -0.20830 0.03820 -0.78290 33 4 H 1S -0.16715 0.08176 0.07237 -0.20314 -0.01329 34 2S -0.12838 0.07953 0.07107 -0.19950 -0.78290 35 5 H 1S 0.03181 0.08176 0.13974 0.16424 -0.01329 36 2S 0.02443 0.07953 0.13724 0.16130 -0.78290 37 6 H 1S -0.13534 0.08176 -0.21211 0.03890 -0.01329 38 2S -0.10395 0.07953 -0.20830 0.03820 -0.78290 39 7 H 1S -0.03181 0.08176 0.13974 0.16424 -0.01329 40 2S -0.02443 0.07953 0.13724 0.16130 -0.78290 41 8 H 1S 0.16715 0.08176 0.07237 -0.20314 -0.01329 42 2S 0.12838 0.07953 0.07107 -0.19950 -0.78290 11 12 13 14 15 (AU)--V (EU)--V (EU)--V (EG)--V (EG)--V Eigenvalues -- 0.15604 0.16369 0.16369 0.19023 0.19023 1 1 C 1S -0.13172 0.00000 0.00000 0.00000 0.00000 2 2S 0.12359 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 -0.12107 -0.26845 -0.12179 -0.24743 4 2PY 0.00000 -0.26845 0.12107 0.24743 -0.12179 5 2PZ 0.03313 0.00000 0.00000 0.00000 0.00000 6 3S 2.30673 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 -0.31519 -0.69888 -0.55862 -1.13495 8 3PY 0.00000 -0.69888 0.31519 1.13495 -0.55862 9 3PZ -0.24724 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00695 0.00466 -0.00210 -0.01217 0.00599 11 4YY -0.00695 -0.00466 0.00210 0.01217 -0.00599 12 4ZZ -0.01747 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00243 0.00538 0.00692 0.01405 14 4XZ 0.00000 0.00822 0.01823 -0.00516 -0.01049 15 4YZ 0.00000 0.01823 -0.00822 0.01049 -0.00516 16 2 C 1S 0.13172 0.00000 0.00000 0.00000 0.00000 17 2S -0.12359 0.00000 0.00000 0.00000 0.00000 18 2PX 0.00000 -0.12107 -0.26845 0.12179 0.24743 19 2PY 0.00000 -0.26845 0.12107 -0.24743 0.12179 20 2PZ 0.03313 0.00000 0.00000 0.00000 0.00000 21 3S -2.30673 0.00000 0.00000 0.00000 0.00000 22 3PX 0.00000 -0.31519 -0.69888 0.55862 1.13495 23 3PY 0.00000 -0.69888 0.31519 -1.13495 0.55862 24 3PZ -0.24724 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00695 -0.00466 0.00210 -0.01217 0.00599 26 4YY 0.00695 0.00466 -0.00210 0.01217 -0.00599 27 4ZZ 0.01747 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 -0.00243 -0.00538 0.00692 0.01405 29 4XZ 0.00000 -0.00822 -0.01823 -0.00516 -0.01049 30 4YZ 0.00000 -0.01823 0.00822 0.01049 -0.00516 31 3 H 1S 0.01735 0.08621 -0.03888 0.04774 -0.02350 32 2S 0.79243 1.08576 -0.48967 1.20280 -0.59201 33 4 H 1S 0.01735 -0.00943 0.09410 -0.04422 -0.02959 34 2S 0.79243 -0.11881 1.18513 -1.11410 -0.74565 35 5 H 1S 0.01735 -0.07677 -0.05522 -0.00352 0.05309 36 2S 0.79243 -0.96695 -0.69546 -0.08871 1.33766 37 6 H 1S -0.01735 -0.08621 0.03888 0.04774 -0.02350 38 2S -0.79243 -1.08576 0.48967 1.20280 -0.59201 39 7 H 1S -0.01735 0.07677 0.05522 -0.00352 0.05309 40 2S -0.79243 0.96695 0.69546 -0.08871 1.33766 41 8 H 1S -0.01735 0.00943 -0.09410 -0.04422 -0.02959 42 2S -0.79243 0.11881 -1.18513 -1.11410 -0.74565 16 17 18 19 20 (AU)--V (AG)--V (EU)--V (EU)--V (EG)--V Eigenvalues -- 0.24254 0.51313 0.54375 0.54375 0.63680 1 1 C 1S 0.04734 0.01043 0.00000 0.00000 0.00000 2 2S -0.04035 0.04693 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.44115 -0.02144 -0.64742 4 2PY 0.00000 0.00000 0.02144 -0.44115 -0.21106 5 2PZ 0.35799 -0.61137 0.00000 0.00000 0.00000 6 3S -0.91262 0.36362 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.75232 0.03656 1.70177 8 3PY 0.00000 0.00000 -0.03656 0.75232 0.55478 9 3PZ 1.71941 0.93177 0.00000 0.00000 0.00000 10 4XX -0.01191 -0.03490 0.00277 -0.05692 -0.02144 11 4YY -0.01191 -0.03490 -0.00277 0.05692 0.02144 12 4ZZ 0.02971 0.10792 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.06573 -0.00319 -0.07594 14 4XZ 0.00000 0.00000 -0.06192 -0.00301 -0.00135 15 4YZ 0.00000 0.00000 0.00301 -0.06192 -0.00044 16 2 C 1S -0.04734 0.01043 0.00000 0.00000 0.00000 17 2S 0.04035 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0.00000 0.00000 31 3 H 1S 0.03528 0.00000 0.05599 0.00778 -0.00085 32 2S 0.01679 0.00000 0.05642 0.00736 -0.00247 33 4 H 1S 0.03528 0.04200 0.01400 0.00778 0.00264 34 2S 0.01679 0.04232 0.01411 0.00736 0.00268 35 5 H 1S 0.03528 0.04200 0.01400 0.00778 0.00264 36 2S 0.01679 0.04232 0.01410 0.00736 0.00268 37 6 H 1S -0.00185 0.00000 -0.00122 -0.00306 0.00000 38 2S -0.00535 0.00000 -0.00479 -0.00943 -0.00013 39 7 H 1S -0.00185 -0.00092 -0.00031 -0.00306 0.00000 40 2S -0.00535 -0.00359 -0.00120 -0.00943 0.00020 41 8 H 1S -0.00185 -0.00092 -0.00031 -0.00306 0.00000 42 2S -0.00535 -0.00359 -0.00120 -0.00943 0.00020 26 27 28 29 30 26 4YY 0.00113 27 4ZZ -0.00009 0.00095 28 4XY 0.00000 0.00000 0.00089 29 4XZ 0.00000 0.00000 0.00000 0.00096 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00096 31 3 H 1S 0.00529 -0.00075 0.00000 0.00000 0.00206 32 2S 0.00472 -0.00111 0.00000 0.00000 0.00048 33 4 H 1S -0.00043 -0.00075 0.00223 0.00155 0.00052 34 2S -0.00092 -0.00111 0.00048 0.00036 0.00012 35 5 H 1S -0.00043 -0.00075 0.00223 0.00155 0.00052 36 2S -0.00092 -0.00111 0.00048 0.00036 0.00012 37 6 H 1S 0.00001 0.00003 0.00000 0.00000 0.00007 38 2S 0.00033 -0.00004 0.00000 0.00000 0.00035 39 7 H 1S 0.00000 0.00003 0.00000 0.00005 0.00002 40 2S -0.00003 -0.00004 0.00003 0.00026 0.00009 41 8 H 1S 0.00000 0.00003 0.00000 0.00005 0.00002 42 2S -0.00003 -0.00004 0.00003 0.00026 0.00009 31 32 33 34 35 31 3 H 1S 0.21175 32 2S 0.10949 0.14414 33 4 H 1S -0.00043 -0.00658 0.21175 34 2S -0.00658 -0.01877 0.10949 0.14414 35 5 H 1S -0.00043 -0.00658 -0.00043 -0.00658 0.21175 36 2S -0.00658 -0.01877 -0.00658 -0.01877 0.10949 37 6 H 1S 0.00000 0.00036 -0.00001 -0.00050 -0.00001 38 2S 0.00036 0.00391 -0.00050 -0.00262 -0.00050 39 7 H 1S -0.00001 -0.00050 -0.00001 -0.00050 0.00000 40 2S -0.00050 -0.00262 -0.00050 -0.00262 0.00036 41 8 H 1S -0.00001 -0.00050 0.00000 0.00036 -0.00001 42 2S -0.00050 -0.00262 0.00036 0.00391 -0.00050 36 37 38 39 40 36 2S 0.14414 37 6 H 1S -0.00050 0.21175 38 2S -0.00262 0.10949 0.14414 39 7 H 1S 0.00036 -0.00043 -0.00658 0.21175 40 2S 0.00391 -0.00658 -0.01877 0.10949 0.14414 41 8 H 1S -0.00050 -0.00043 -0.00658 -0.00043 -0.00658 42 2S -0.00262 -0.00658 -0.01877 -0.00658 -0.01877 41 42 41 8 H 1S 0.21175 42 2S 0.10949 0.14414 Gross orbital populations: 1 1 1 C 1S 1.99182 2 2S 0.67648 3 2PX 0.71501 4 2PY 0.71501 5 2PZ 0.68883 6 3S 0.63348 7 3PX 0.35229 8 3PY 0.35229 9 3PZ 0.28004 10 4XX 0.00494 11 4YY 0.00494 12 4ZZ -0.00322 13 4XY 0.00639 14 4XZ 0.00725 15 4YZ 0.00725 16 2 C 1S 1.99182 17 2S 0.67648 18 2PX 0.71501 19 2PY 0.71501 20 2PZ 0.68883 21 3S 0.63348 22 3PX 0.35229 23 3PY 0.35229 24 3PZ 0.28004 25 4XX 0.00494 26 4YY 0.00494 27 4ZZ -0.00322 28 4XY 0.00639 29 4XZ 0.00725 30 4YZ 0.00725 31 3 H 1S 0.52704 32 2S 0.32869 33 4 H 1S 0.52704 34 2S 0.32869 35 5 H 1S 0.52704 36 2S 0.32869 37 6 H 1S 0.52704 38 2S 0.32869 39 7 H 1S 0.52704 40 2S 0.32869 41 8 H 1S 0.52704 42 2S 0.32869 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.012043 0.376143 -0.034557 -0.034557 -0.034557 0.382768 2 C 0.376143 5.012043 0.382768 0.382768 0.382768 -0.034557 3 H -0.034557 0.382768 0.574865 -0.032368 -0.032368 0.004641 4 H -0.034557 0.382768 -0.032368 0.574865 -0.032368 -0.003627 5 H -0.034557 0.382768 -0.032368 -0.032368 0.574865 -0.003627 6 H 0.382768 -0.034557 0.004641 -0.003627 -0.003627 0.574865 7 H 0.382768 -0.034557 -0.003627 -0.003627 0.004641 -0.032368 8 H 0.382768 -0.034557 -0.003627 0.004641 -0.003627 -0.032368 7 8 1 C 0.382768 0.382768 2 C -0.034557 -0.034557 3 H -0.003627 -0.003627 4 H -0.003627 0.004641 5 H 0.004641 -0.003627 6 H -0.032368 -0.032368 7 H 0.574865 -0.032368 8 H -0.032368 0.574865 Mulliken charges: 1 1 C -0.432818 2 C -0.432818 3 H 0.144273 4 H 0.144273 5 H 0.144273 6 H 0.144273 7 H 0.144273 8 H 0.144273 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): = 109.6805 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= -14.7142 YY= -14.7142 ZZ= -15.2308 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1722 YY= 0.1722 ZZ= -0.3444 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= -28.6611 YYYY= -28.6611 ZZZZ= -92.7240 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -1.1983 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.5537 XXZZ= -19.1591 YYZZ= -19.1591 XXYZ= 1.1983 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.210922440341D+01 E-N=-2.680244134828D+02 KE= 7.897499362726D+01 Symmetry AG KE= 4.100077712798D+01 Symmetry AU KE= 3.797421649928D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -10.172367 15.880094 2 (AU)--O -10.172155 15.885331 3 (AG)--O -0.747410 1.316622 4 (AU)--O -0.611963 1.286128 5 (EU)--O -0.430081 0.907825 6 (EU)--O -0.430081 0.907825 7 (AG)--O -0.362839 1.219117 8 (EG)--O -0.340071 1.042278 9 (EG)--O -0.340071 1.042278 10 (AG)--V 0.104779 0.888606 11 (AU)--V 0.156042 1.163587 12 (EU)--V 0.163688 0.902005 13 (EU)--V 0.163688 0.902005 14 (EG)--V 0.190227 0.850125 15 (EG)--V 0.190227 0.850125 16 (AU)--V 0.242538 1.304265 17 (AG)--V 0.513132 1.584556 18 (EU)--V 0.543754 1.559734 19 (EU)--V 0.543754 1.559734 20 (EG)--V 0.636802 1.886779 21 (EG)--V 0.636802 1.886779 22 (AU)--V 0.668509 2.722949 23 (EU)--V 0.882990 2.566232 24 (EU)--V 0.882990 2.566232 25 (AG)--V 0.906545 2.706748 26 (EG)--V 0.919646 2.517701 27 (EG)--V 0.919646 2.517701 28 (AU)--V 0.979294 2.811664 29 (AG)--V 1.065957 1.906884 30 (AU)--V 1.439371 2.307670 31 (EU)--V 1.526231 2.678723 32 (EU)--V 1.526231 2.678723 33 (AG)--V 1.932384 3.339993 34 (EG)--V 1.980908 3.164614 35 (EG)--V 1.980908 3.164614 36 (EU)--V 2.270602 3.628830 37 (EU)--V 2.270602 3.628830 38 (EG)--V 2.333130 3.655988 39 (EG)--V 2.333130 3.655988 40 (AU)--V 2.587214 4.227576 41 (AG)--V 4.144937 10.164743 42 (AU)--V 4.365915 10.218515 Total kinetic energy from orbitals= 7.897499362726D+01 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/53923/Gau-28100.EIn" output file "/scratch/webmo-13362/53923/Gau-28100.EOu" message file "/scratch/webmo-13362/53923/Gau-28100.EMs" fchk file "/scratch/webmo-13362/53923/Gau-28100.EFC" mat. el file "/scratch/webmo-13362/53923/Gau-28100.EUF" Writing Wrt12E file "/scratch/webmo-13362/53923/Gau-28100.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 903 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 1996-2016 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: C2H6 ethane NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.17224 2 C 1 s Val( 2s) 1.11238 -0.18213 3 C 1 s Ryd( 3s) 0.00034 1.22699 4 C 1 s Ryd( 4s) 0.00002 4.24362 5 C 1 px Val( 2p) 1.23680 -0.06990 6 C 1 px Ryd( 3p) 0.00097 0.62979 7 C 1 py Val( 2p) 1.23680 -0.06990 8 C 1 py Ryd( 3p) 0.00097 0.62979 9 C 1 pz Val( 2p) 1.08471 -0.04627 10 C 1 pz Ryd( 3p) 0.00050 0.55225 11 C 1 dxy Ryd( 3d) 0.00096 2.02758 12 C 1 dxz Ryd( 3d) 0.00071 1.93971 13 C 1 dyz Ryd( 3d) 0.00071 1.93971 14 C 1 dx2y2 Ryd( 3d) 0.00096 2.02758 15 C 1 dz2 Ryd( 3d) 0.00083 2.22352 16 C 2 s Cor( 1s) 2.00000 -10.17224 17 C 2 s Val( 2s) 1.11238 -0.18213 18 C 2 s Ryd( 3s) 0.00034 1.22699 19 C 2 s Ryd( 4s) 0.00002 4.24362 20 C 2 px Val( 2p) 1.23680 -0.06990 21 C 2 px Ryd( 3p) 0.00097 0.62979 22 C 2 py Val( 2p) 1.23680 -0.06990 23 C 2 py Ryd( 3p) 0.00097 0.62979 24 C 2 pz Val( 2p) 1.08471 -0.04627 25 C 2 pz Ryd( 3p) 0.00050 0.55225 26 C 2 dxy Ryd( 3d) 0.00096 2.02758 27 C 2 dxz Ryd( 3d) 0.00071 1.93971 28 C 2 dyz Ryd( 3d) 0.00071 1.93971 29 C 2 dx2y2 Ryd( 3d) 0.00096 2.02758 30 C 2 dz2 Ryd( 3d) 0.00083 2.22352 31 H 3 s Val( 1s) 0.77319 0.10598 32 H 3 s Ryd( 2s) 0.00093 0.65992 33 H 4 s Val( 1s) 0.77319 0.10598 34 H 4 s Ryd( 2s) 0.00093 0.65992 35 H 5 s Val( 1s) 0.77319 0.10598 36 H 5 s Ryd( 2s) 0.00093 0.65992 37 H 6 s Val( 1s) 0.77319 0.10598 38 H 6 s Ryd( 2s) 0.00093 0.65992 39 H 7 s Val( 1s) 0.77319 0.10598 40 H 7 s Ryd( 2s) 0.00093 0.65992 41 H 8 s Val( 1s) 0.77319 0.10598 42 H 8 s Ryd( 2s) 0.00093 0.65992 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.67764 2.00000 4.67068 0.00696 6.67764 C 2 -0.67764 2.00000 4.67068 0.00696 6.67764 H 3 0.22588 0.00000 0.77319 0.00093 0.77412 H 4 0.22588 0.00000 0.77319 0.00093 0.77412 H 5 0.22588 0.00000 0.77319 0.00093 0.77412 H 6 0.22588 0.00000 0.77319 0.00093 0.77412 H 7 0.22588 0.00000 0.77319 0.00093 0.77412 H 8 0.22588 0.00000 0.77319 0.00093 0.77412 ==================================================================== * Total * 0.00000 3.99999 13.98049 0.01951 18.00000 Natural Population --------------------------------------------------------- Core 3.99999 ( 99.9999% of 4) Valence 13.98049 ( 99.8607% of 14) Natural Minimal Basis 17.98049 ( 99.8916% of 18) Natural Rydberg Basis 0.01951 ( 0.1084% of 18) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.11)2p( 3.56) C 2 [core]2s( 1.11)2p( 3.56) H 3 1s( 0.77) H 4 1s( 0.77) H 5 1s( 0.77) H 6 1s( 0.77) H 7 1s( 0.77) H 8 1s( 0.77) 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 17.94607 0.05393 2 7 0 0 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 3.99999 (100.000% of 4) Valence Lewis 13.94608 ( 99.615% of 14) ================== ============================= Total Lewis 17.94607 ( 99.700% of 18) ----------------------------------------------------- Valence non-Lewis 0.04341 ( 0.241% of 18) Rydberg non-Lewis 0.01052 ( 0.058% of 18) ================== ============================= Total non-Lewis 0.05393 ( 0.300% of 18) ------------------------------------------------------- (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. (1.99739) BD ( 1) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 28.45%)p 2.51( 71.50%)d 0.00( 0.05%) 0.0000 0.5332 -0.0148 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.8455 -0.0121 0.0000 0.0000 0.0000 0.0000 0.0225 ( 50.00%) 0.7071* C 2 s( 28.45%)p 2.51( 71.50%)d 0.00( 0.05%) 0.0000 0.5332 -0.0148 -0.0015 0.0000 0.0000 0.0000 0.0000 0.8455 0.0121 0.0000 0.0000 0.0000 0.0000 0.0225 4. (1.99145) BD ( 1) C 1- H 6 ( 61.39%) 0.7835* C 1 s( 23.86%)p 3.19( 76.06%)d 0.00( 0.09%) 0.0000 0.4884 0.0043 0.0005 0.0000 0.0000 -0.8160 0.0078 0.3076 0.0087 0.0000 0.0000 -0.0165 -0.0225 -0.0091 ( 38.61%) 0.6213* H 6 s(100.00%) 1.0000 0.0009 5. (1.99145) BD ( 1) C 1- H 7 ( 61.39%) 0.7835* C 1 s( 23.86%)p 3.19( 76.06%)d 0.00( 0.09%) 0.0000 0.4884 0.0043 0.0005 0.7067 -0.0068 0.4080 -0.0039 0.3076 0.0087 0.0195 0.0143 0.0083 0.0113 -0.0091 ( 38.61%) 0.6213* H 7 s(100.00%) 1.0000 0.0009 6. (1.99145) BD ( 1) C 1- H 8 ( 61.39%) 0.7835* C 1 s( 23.86%)p 3.19( 76.06%)d 0.00( 0.09%) 0.0000 0.4884 0.0043 0.0005 -0.7067 0.0068 0.4080 -0.0039 0.3076 0.0087 -0.0195 -0.0143 0.0083 0.0113 -0.0091 ( 38.61%) 0.6213* H 8 s(100.00%) 1.0000 0.0009 7. (1.99145) BD ( 1) C 2- H 3 ( 61.39%) 0.7835* C 2 s( 23.86%)p 3.19( 76.06%)d 0.00( 0.09%) 0.0000 0.4884 0.0043 0.0005 0.0000 0.0000 0.8160 -0.0078 -0.3076 -0.0087 0.0000 0.0000 -0.0165 -0.0225 -0.0091 ( 38.61%) 0.6213* H 3 s(100.00%) 1.0000 0.0009 8. (1.99145) BD ( 1) C 2- H 4 ( 61.39%) 0.7835* C 2 s( 23.86%)p 3.19( 76.06%)d 0.00( 0.09%) 0.0000 0.4884 0.0043 0.0005 0.7067 -0.0068 -0.4080 0.0039 -0.3076 -0.0087 -0.0195 -0.0143 0.0083 0.0113 -0.0091 ( 38.61%) 0.6213* H 4 s(100.00%) 1.0000 0.0009 9. (1.99145) BD ( 1) C 2- H 5 ( 61.39%) 0.7835* C 2 s( 23.86%)p 3.19( 76.06%)d 0.00( 0.09%) 0.0000 0.4884 0.0043 0.0005 -0.7067 0.0068 -0.4080 0.0039 -0.3076 -0.0087 0.0195 0.0143 0.0083 0.0113 -0.0091 ( 38.61%) 0.6213* H 5 s(100.00%) 1.0000 0.0009 ---------------- non-Lewis ---------------------------------------------------- 10. (0.00101) BD*( 1) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 28.45%)p 2.51( 71.50%)d 0.00( 0.05%) 0.0000 0.5332 -0.0148 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.8455 -0.0121 0.0000 0.0000 0.0000 0.0000 0.0225 ( 50.00%) -0.7071* C 2 s( 28.45%)p 2.51( 71.50%)d 0.00( 0.05%) 0.0000 0.5332 -0.0148 -0.0015 0.0000 0.0000 0.0000 0.0000 0.8455 0.0121 0.0000 0.0000 0.0000 0.0000 0.0225 11. (0.00707) BD*( 1) C 1- H 6 ( 38.61%) 0.6213* C 1 s( 23.86%)p 3.19( 76.06%)d 0.00( 0.09%) 0.0000 -0.4884 -0.0043 -0.0005 0.0000 0.0000 0.8160 -0.0078 -0.3076 -0.0087 0.0000 0.0000 0.0165 0.0225 0.0091 ( 61.39%) -0.7835* H 6 s(100.00%) -1.0000 -0.0009 12. (0.00707) BD*( 1) C 1- H 7 ( 38.61%) 0.6213* C 1 s( 23.86%)p 3.19( 76.06%)d 0.00( 0.09%) 0.0000 -0.4884 -0.0043 -0.0005 -0.7067 0.0068 -0.4080 0.0039 -0.3076 -0.0087 -0.0195 -0.0143 -0.0083 -0.0113 0.0091 ( 61.39%) -0.7835* H 7 s(100.00%) -1.0000 -0.0009 13. (0.00707) BD*( 1) C 1- H 8 ( 38.61%) 0.6213* C 1 s( 23.86%)p 3.19( 76.06%)d 0.00( 0.09%) 0.0000 -0.4884 -0.0043 -0.0005 0.7067 -0.0068 -0.4080 0.0039 -0.3076 -0.0087 0.0195 0.0143 -0.0083 -0.0113 0.0091 ( 61.39%) -0.7835* H 8 s(100.00%) -1.0000 -0.0009 14. (0.00707) BD*( 1) C 2- H 3 ( 38.61%) 0.6213* C 2 s( 23.86%)p 3.19( 76.06%)d 0.00( 0.09%) 0.0000 -0.4884 -0.0043 -0.0005 0.0000 0.0000 -0.8160 0.0078 0.3076 0.0087 0.0000 0.0000 0.0165 0.0225 0.0091 ( 61.39%) -0.7835* H 3 s(100.00%) -1.0000 -0.0009 15. (0.00707) BD*( 1) C 2- H 4 ( 38.61%) 0.6213* C 2 s( 23.86%)p 3.19( 76.06%)d 0.00( 0.09%) 0.0000 -0.4884 -0.0043 -0.0005 -0.7067 0.0068 0.4080 -0.0039 0.3076 0.0087 0.0195 0.0143 -0.0083 -0.0113 0.0091 ( 61.39%) -0.7835* H 4 s(100.00%) -1.0000 -0.0009 16. (0.00707) BD*( 1) C 2- H 5 ( 38.61%) 0.6213* C 2 s( 23.86%)p 3.19( 76.06%)d 0.00( 0.09%) 0.0000 -0.4884 -0.0043 -0.0005 0.7067 -0.0068 0.4080 -0.0039 0.3076 0.0087 -0.0195 -0.0143 -0.0083 -0.0113 0.0091 ( 61.39%) -0.7835* H 5 s(100.00%) -1.0000 -0.0009 17. (0.00115) RY ( 1) C 1 s( 0.00%)p 1.00( 76.92%)d 0.30( 23.08%) 0.0000 0.0000 0.0000 0.0000 0.0221 0.8768 0.0000 0.0000 0.0000 0.0000 -0.1638 -0.4516 0.0000 0.0000 0.0000 18. (0.00115) RY ( 2) C 1 s( 0.00%)p 1.00( 76.92%)d 0.30( 23.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0221 0.8768 0.0000 0.0000 0.0000 0.0000 -0.4516 -0.1638 0.0000 19. (0.00015) RY ( 3) C 1 s( 37.89%)p 1.52( 57.49%)d 0.12( 4.63%) 0.0000 0.0058 0.4857 -0.3781 0.0000 0.0000 0.0000 0.0000 0.0124 -0.7581 0.0000 0.0000 0.0000 0.0000 0.2151 20. (0.00000) RY ( 4) C 1 s( 97.26%)p 0.01( 0.59%)d 0.02( 2.15%) 21. (0.00000) RY ( 5) C 1 s( 63.09%)p 0.49( 30.84%)d 0.10( 6.07%) 22. (0.00000) RY ( 6) C 1 s( 0.00%)p 1.00( 3.46%)d27.91( 96.54%) 23. (0.00000) RY ( 7) C 1 s( 0.00%)p 1.00( 19.74%)d 4.07( 80.26%) 24. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00( 21.00%)d 3.76( 79.00%) 25. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00( 2.19%)d44.58( 97.81%) 26. (0.00000) RY (10) C 1 s( 1.74%)p 6.42( 11.18%)d49.97( 87.07%) 27. (0.00115) RY ( 1) C 2 s( 0.00%)p 1.00( 76.92%)d 0.30( 23.08%) 0.0000 0.0000 0.0000 0.0000 0.0221 0.8768 0.0000 0.0000 0.0000 0.0000 0.1638 0.4516 0.0000 0.0000 0.0000 28. (0.00115) RY ( 2) C 2 s( 0.00%)p 1.00( 76.92%)d 0.30( 23.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0221 0.8768 0.0000 0.0000 0.0000 0.0000 0.4516 0.1638 0.0000 29. (0.00015) RY ( 3) C 2 s( 37.89%)p 1.52( 57.49%)d 0.12( 4.63%) 0.0000 0.0058 0.4857 -0.3781 0.0000 0.0000 0.0000 0.0000 -0.0124 0.7581 0.0000 0.0000 0.0000 0.0000 0.2151 30. (0.00000) RY ( 4) C 2 s( 97.26%)p 0.01( 0.59%)d 0.02( 2.15%) 31. (0.00000) RY ( 5) C 2 s( 63.09%)p 0.49( 30.84%)d 0.10( 6.07%) 32. (0.00000) RY ( 6) C 2 s( 0.00%)p 1.00( 3.46%)d27.91( 96.54%) 33. (0.00000) RY ( 7) C 2 s( 0.00%)p 1.00( 19.74%)d 4.07( 80.26%) 34. (0.00000) RY ( 8) C 2 s( 0.00%)p 1.00( 21.00%)d 3.76( 79.00%) 35. (0.00000) RY ( 9) C 2 s( 0.00%)p 1.00( 2.19%)d44.58( 97.81%) 36. (0.00000) RY (10) C 2 s( 1.74%)p 6.42( 11.18%)d49.97( 87.07%) 37. (0.00093) RY ( 1) H 3 s(100.00%) -0.0009 1.0000 38. (0.00093) RY ( 1) H 4 s(100.00%) -0.0009 1.0000 39. (0.00093) RY ( 1) H 5 s(100.00%) -0.0009 1.0000 40. (0.00093) RY ( 1) H 6 s(100.00%) -0.0009 1.0000 41. (0.00093) RY ( 1) H 7 s(100.00%) -0.0009 1.0000 42. (0.00093) RY ( 1) H 8 s(100.00%) -0.0009 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 =============================================================================== None exceeding thresholds 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 ( 1) C 1- H 6 14. BD*( 1) C 2- H 3 2.53 0.92 0.043 4. BD ( 1) C 1- H 6 28. RY ( 2) C 2 0.67 1.47 0.028 5. BD ( 1) C 1- H 7 16. BD*( 1) C 2- H 5 2.53 0.92 0.043 5. BD ( 1) C 1- H 7 27. RY ( 1) C 2 0.50 1.47 0.024 6. BD ( 1) C 1- H 8 15. BD*( 1) C 2- H 4 2.53 0.92 0.043 6. BD ( 1) C 1- H 8 27. RY ( 1) C 2 0.50 1.47 0.024 7. BD ( 1) C 2- H 3 11. BD*( 1) C 1- H 6 2.53 0.92 0.043 7. BD ( 1) C 2- H 3 18. RY ( 2) C 1 0.67 1.47 0.028 8. BD ( 1) C 2- H 4 13. BD*( 1) C 1- H 8 2.53 0.92 0.043 8. BD ( 1) C 2- H 4 17. RY ( 1) C 1 0.50 1.47 0.024 9. BD ( 1) C 2- H 5 12. BD*( 1) C 1- H 7 2.53 0.92 0.043 9. BD ( 1) C 2- H 5 17. RY ( 1) C 1 0.50 1.47 0.024 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C2H6) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.17224 2. CR ( 1) C 2 2.00000 -10.17224 3. BD ( 1) C 1- C 2 1.99739 -0.50624 4. BD ( 1) C 1- H 6 1.99145 -0.45549 14(v),28(v) 5. BD ( 1) C 1- H 7 1.99145 -0.45549 16(v),27(v) 6. BD ( 1) C 1- H 8 1.99145 -0.45549 15(v),27(v) 7. BD ( 1) C 2- H 3 1.99145 -0.45549 11(v),18(v) 8. BD ( 1) C 2- H 4 1.99145 -0.45549 13(v),17(v) 9. BD ( 1) C 2- H 5 1.99145 -0.45549 12(v),17(v) ------ non-Lewis ---------------------------------- 10. BD*( 1) C 1- C 2 0.00101 0.39819 11. BD*( 1) C 1- H 6 0.00707 0.46336 12. BD*( 1) C 1- H 7 0.00707 0.46336 13. BD*( 1) C 1- H 8 0.00707 0.46336 14. BD*( 1) C 2- H 3 0.00707 0.46336 15. BD*( 1) C 2- H 4 0.00707 0.46336 16. BD*( 1) C 2- H 5 0.00707 0.46336 17. RY ( 1) C 1 0.00115 1.01226 18. RY ( 2) C 1 0.00115 1.01226 19. RY ( 3) C 1 0.00015 1.23871 20. RY ( 4) C 1 0.00000 3.59370 21. RY ( 5) C 1 0.00000 1.28913 22. RY ( 6) C 1 0.00000 1.93279 23. RY ( 7) C 1 0.00000 1.64739 24. RY ( 8) C 1 0.00000 1.65058 25. RY ( 9) C 1 0.00000 1.92960 26. RY (10) C 1 0.00000 2.11580 27. RY ( 1) C 2 0.00115 1.01226 28. RY ( 2) C 2 0.00115 1.01226 29. RY ( 3) C 2 0.00015 1.23871 30. RY ( 4) C 2 0.00000 3.59370 31. RY ( 5) C 2 0.00000 1.28913 32. RY ( 6) C 2 0.00000 1.93279 33. RY ( 7) C 2 0.00000 1.64739 34. RY ( 8) C 2 0.00000 1.65058 35. RY ( 9) C 2 0.00000 1.92960 36. RY (10) C 2 0.00000 2.11580 37. RY ( 1) H 3 0.00093 0.65940 38. RY ( 1) H 4 0.00093 0.65940 39. RY ( 1) H 5 0.00093 0.65940 40. RY ( 1) H 6 0.00093 0.65940 41. RY ( 1) H 7 0.00093 0.65940 42. RY ( 1) H 8 0.00093 0.65940 ------------------------------- Total Lewis 17.94607 ( 99.7004%) Valence non-Lewis 0.04341 ( 0.2411%) Rydberg non-Lewis 0.01052 ( 0.0585%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE BOND S 1 2 S 1 6 S 1 7 S 1 8 S 2 3 S 2 4 S 2 5 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1054503 words of 99982562 available 3 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 3 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.05393, f(w)=0.81789 converged after 2 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.05393 0.00424 0.81789 0.86065 0.86065 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 ---- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 1 1 1 2. C 1 0 1 1 1 0 0 0 3. H 0 1 0 0 0 0 0 0 4. H 0 1 0 0 0 0 0 0 5. H 0 1 0 0 0 0 0 0 6. H 1 0 0 0 0 0 0 0 7. H 1 0 0 0 0 0 0 0 8. H 1 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 97.66 2 0.39 C 1- C 2, ( C 1- H 6), ( C 2- H 3), H 3 3 0.39 C 1- C 2, ( C 1- H 7), ( C 2- H 5), H 5 4 0.39 C 1- C 2, ( C 1- H 8), ( C 2- H 4), H 4 5 0.39 C 1- C 2, ( C 1- H 6), ( C 2- H 3), H 6 6 0.39 C 1- C 2, ( C 1- H 8), ( C 2- H 4), H 8 7 0.39 C 1- C 2, ( C 1- H 7), ( C 2- H 5), H 7 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 1.0234 0.0000 0.0000 0.0000 0.9922 0.9922 0.9922 c --- 1.0001 0.0000 0.0000 0.0000 0.7661 0.7661 0.7661 i --- 0.0233 0.0000 0.0000 0.0000 0.2261 0.2261 0.2261 2. C t 1.0234 0.0000 0.9922 0.9922 0.9922 0.0000 0.0000 0.0000 c 1.0001 --- 0.7661 0.7661 0.7661 0.0000 0.0000 0.0000 i 0.0233 --- 0.2261 0.2261 0.2261 0.0000 0.0000 0.0000 3. H t 0.0000 0.9922 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7661 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2261 --- 0.0000 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.9922 0.0000 0.0039 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7661 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2261 0.0000 --- 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.9922 0.0000 0.0000 0.0039 0.0000 0.0000 0.0000 c 0.0000 0.7661 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.2261 0.0000 0.0000 --- 0.0000 0.0000 0.0000 6. H t 0.9922 0.0000 0.0000 0.0000 0.0000 0.0039 0.0000 0.0000 c 0.7661 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.2261 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 7. H t 0.9922 0.0000 0.0000 0.0000 0.0000 0.0000 0.0039 0.0000 c 0.7661 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.2261 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 8. H t 0.9922 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0039 c 0.7661 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.2261 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 4.0000 3.2985 0.7015 2. C 4.0000 3.2985 0.7015 3. H 0.9922 0.7661 0.2261 4. H 0.9922 0.7661 0.2261 5. H 0.9922 0.7661 0.2261 6. H 0.9922 0.7661 0.2261 7. H 0.9922 0.7661 0.2261 8. H 0.9922 0.7661 0.2261 $NRTSTR STR ! Wgt = 97.66% BOND S 1 2 S 1 6 S 1 7 S 1 8 S 2 3 S 2 4 S 2 5 END END $END Maximum scratch memory used by NBO was 1201036 words Maximum scratch memory used by G09NBO was 17374 words Read Unf file /scratch/webmo-13362/53923/Gau-28100.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C2H6 ethane NAtoms= 8 NBasis= 42 NBsUse= 42 ICharg= 0 Multip= 1 NE= 18 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= 8 LenBuf= 4000 N= 8 0 0 0 0 Recovered energy= -79.8304174812 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-15\SP\RB3LYP\6-31G(d)\C2H6\BESSELMAN\04-Jan-2017\0\ \#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\C 2H6 ethane\\0,1\C\C,1,1.530542\H,2,1.096163594,1,111.3507373\H,2,1.096 163431,1,111.3507406,3,119.9999733,0\H,2,1.096163431,1,111.3507406,3,- 119.9999733,0\H,1,1.096163594,2,111.3507373,3,180.,0\H,1,1.096163431,2 ,111.3507406,3,-60.00002673,0\H,1,1.096163431,2,111.3507406,3,60.00002 673,0\\Version=EM64L-G09RevD.01\State=1-AG\HF=-79.8304175\RMSD=9.027e- 09\Dipole=0.,0.,0.\Quadrupole=0.1280425,0.1280425,-0.2560851,0.,0.,0.\ PG=S06 [C3(C1.C1),X(H6)]\\@ GARBAGE IN, GARBAGE OUT Job cpu time: 0 days 0 hours 0 minutes 14.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 4 13:35:21 2017.