Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/254390/Gau-14209.inp" -scrdir="/scratch/webmo-13362/254390/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 14210. 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; --------------------- C2H6 staggered 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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 0.31457 4 2PY 0.00000 0.00000 0.00000 0.00000 0.05475 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 0.14204 8 3PY 0.00000 0.00000 0.00000 0.00000 0.02472 9 3PZ -0.00091 0.00202 -0.00722 0.04759 0.00000 10 4XX -0.00651 -0.00635 -0.00156 0.00571 0.00189 11 4YY -0.00651 -0.00635 -0.00156 0.00571 -0.00189 12 4ZZ -0.00682 -0.00620 0.00476 -0.01513 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.01254 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00316 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00055 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 0.31457 19 2PY 0.00000 0.00000 0.00000 0.00000 0.05475 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 0.14204 23 3PY 0.00000 0.00000 0.00000 0.00000 0.02472 24 3PZ 0.00091 0.00202 0.00722 0.04759 0.00000 25 4XX -0.00651 0.00635 -0.00156 -0.00571 -0.00189 26 4YY -0.00651 0.00635 -0.00156 -0.00571 0.00189 27 4ZZ -0.00682 0.00620 0.00476 0.01513 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 -0.01254 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00316 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00055 31 3 H 1S -0.00016 -0.00007 0.08550 -0.11775 0.03044 32 2S 0.00195 -0.00189 0.01853 -0.04419 0.02338 33 4 H 1S -0.00016 -0.00007 0.08550 -0.11775 0.13624 34 2S 0.00195 -0.00189 0.01853 -0.04419 0.10464 35 5 H 1S -0.00016 -0.00007 0.08550 -0.11775 -0.16668 36 2S 0.00195 -0.00189 0.01853 -0.04419 -0.12802 37 6 H 1S -0.00016 0.00007 0.08550 0.11775 -0.03044 38 2S 0.00195 0.00189 0.01853 0.04419 -0.02338 39 7 H 1S -0.00016 0.00007 0.08550 0.11775 0.16668 40 2S 0.00195 0.00189 0.01853 0.04419 0.12802 41 8 H 1S -0.00016 0.00007 0.08550 0.11775 -0.13624 42 2S 0.00195 0.00189 0.01853 0.04419 -0.10464 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 -0.05475 0.00000 0.31339 0.02685 0.00000 4 2PY 0.31457 0.00000 -0.02685 0.31339 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 -0.02472 0.00000 0.15168 0.01299 0.00000 8 3PY 0.14204 0.00000 -0.01299 0.15168 0.00000 9 3PZ 0.00000 0.19295 0.00000 0.00000 0.49412 10 4XX 0.01086 0.01062 -0.00124 0.01451 -0.01198 11 4YY -0.01086 0.01062 0.00124 -0.01451 -0.01198 12 4ZZ 0.00000 -0.01183 0.00000 0.00000 0.00177 13 4XY -0.00218 0.00000 0.01676 0.00144 0.00000 14 4XZ -0.00055 0.00000 0.02155 0.00185 0.00000 15 4YZ 0.00316 0.00000 -0.00185 0.02155 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 -0.05475 0.00000 -0.31339 -0.02685 0.00000 19 2PY 0.31457 0.00000 0.02685 -0.31339 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 -0.02472 0.00000 -0.15168 -0.01299 0.00000 23 3PY 0.14204 0.00000 0.01299 -0.15168 0.00000 24 3PZ 0.00000 -0.19295 0.00000 0.00000 -0.49412 25 4XX -0.01086 0.01062 -0.00124 0.01451 -0.01198 26 4YY 0.01086 0.01062 0.00124 -0.01451 -0.01198 27 4ZZ 0.00000 -0.01183 0.00000 0.00000 0.00177 28 4XY 0.00218 0.00000 0.01676 0.00144 0.00000 29 4XZ 0.00055 0.00000 0.02155 0.00185 0.00000 30 4YZ -0.00316 0.00000 -0.00185 0.02155 0.00000 31 3 H 1S 0.17489 0.08176 0.01841 -0.21486 -0.01329 32 2S 0.13433 0.07953 0.01808 -0.21101 -0.78290 33 4 H 1S -0.11381 0.08176 -0.19527 0.09149 -0.01329 34 2S -0.08741 0.07953 -0.19177 0.08985 -0.78290 35 5 H 1S -0.06108 0.08176 0.17687 0.12337 -0.01329 36 2S -0.04692 0.07953 0.17370 0.12116 -0.78290 37 6 H 1S -0.17489 0.08176 0.01841 -0.21486 -0.01329 38 2S -0.13433 0.07953 0.01808 -0.21101 -0.78290 39 7 H 1S 0.06108 0.08176 0.17687 0.12337 -0.01329 40 2S 0.04692 0.07953 0.17370 0.12116 -0.78290 41 8 H 1S 0.11381 0.08176 -0.19527 0.09149 -0.01329 42 2S 0.08741 0.07953 -0.19177 0.08985 -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 -0.00418 -0.29446 0.27403 -0.03102 4 2PY 0.00000 -0.29446 0.00418 0.03102 0.27403 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 -0.01087 -0.76659 1.25695 -0.14229 8 3PY 0.00000 -0.76659 0.01087 0.14229 1.25695 9 3PZ -0.24724 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00695 0.00511 -0.00007 -0.00153 -0.01348 11 4YY -0.00695 -0.00511 0.00007 0.00153 0.01348 12 4ZZ -0.01747 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00008 0.00590 -0.01557 0.00176 14 4XZ 0.00000 0.00028 0.01999 0.01161 -0.00131 15 4YZ 0.00000 0.01999 -0.00028 0.00131 0.01161 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 -0.00418 -0.29446 -0.27403 0.03102 19 2PY 0.00000 -0.29446 0.00418 -0.03102 -0.27403 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 -0.01087 -0.76659 -1.25695 0.14229 23 3PY 0.00000 -0.76659 0.01087 -0.14229 -1.25695 24 3PZ -0.24724 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00695 -0.00511 0.00007 -0.00153 -0.01348 26 4YY 0.00695 0.00511 -0.00007 0.00153 0.01348 27 4ZZ 0.01747 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 -0.00008 -0.00590 -0.01557 0.00176 29 4XZ 0.00000 -0.00028 -0.01999 0.01161 -0.00131 30 4YZ 0.00000 -0.01999 0.00028 0.00131 0.01161 31 3 H 1S 0.01735 0.09456 -0.00134 0.00599 0.05287 32 2S 0.79243 1.19095 -0.01689 0.15080 1.33209 33 4 H 1S 0.01735 -0.04612 0.08256 0.04279 -0.03162 34 2S 0.79243 -0.58085 1.03984 1.07823 -0.79664 35 5 H 1S 0.01735 -0.04844 -0.08122 -0.04878 -0.02125 36 2S 0.79243 -0.61010 -1.02295 -1.22903 -0.53545 37 6 H 1S -0.01735 -0.09456 0.00134 0.00599 0.05287 38 2S -0.79243 -1.19095 0.01689 0.15080 1.33209 39 7 H 1S -0.01735 0.04844 0.08122 -0.04878 -0.02125 40 2S -0.79243 0.61010 1.02295 -1.22903 -0.53545 41 8 H 1S -0.01735 0.04612 -0.08256 0.04279 -0.03162 42 2S -0.79243 0.58085 -1.03984 1.07823 -0.79664 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 -0.29555 -0.32821 -0.64155 4 2PY 0.00000 0.00000 -0.32821 0.29555 -0.22830 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 0.50401 0.55972 1.68633 8 3PY 0.00000 0.00000 0.55972 -0.50401 0.60008 9 3PZ 1.71941 0.93177 0.00000 0.00000 0.00000 10 4XX -0.01191 -0.03490 -0.04235 0.03813 -0.02319 11 4YY -0.01191 -0.03490 0.04235 -0.03813 0.02319 12 4ZZ 0.02971 0.10792 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.04403 -0.04890 -0.07525 14 4XZ 0.00000 0.00000 -0.04148 -0.04607 -0.00133 15 4YZ 0.00000 0.00000 -0.04607 0.04148 -0.00047 16 2 C 1S -0.04734 0.01043 0.00000 0.00000 0.00000 17 2S 0.04035 0.04693 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 -0.29555 -0.32821 0.64155 19 2PY 0.00000 0.00000 -0.32821 0.29555 0.22830 20 2PZ 0.35799 0.61137 0.00000 0.00000 0.00000 21 3S 0.91262 0.36362 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.50401 0.55972 -1.68633 23 3PY 0.00000 0.00000 0.55972 -0.50401 -0.60008 24 3PZ 1.71941 -0.93177 0.00000 0.00000 0.00000 25 4XX 0.01191 -0.03490 0.04235 -0.03813 -0.02319 26 4YY 0.01191 -0.03490 -0.04235 0.03813 0.02319 27 4ZZ -0.02971 0.10792 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.04403 0.04890 -0.07525 29 4XZ 0.00000 0.00000 0.04148 0.04607 -0.00133 30 4YZ 0.00000 0.00000 0.04607 -0.04148 -0.00047 31 3 H 1S 0.05478 -0.11645 -0.31163 0.28061 0.07244 32 2S 0.41813 -0.03220 -0.02586 0.02329 0.17753 33 4 H 1S 0.05478 -0.11645 -0.08720 -0.41019 0.14008 34 2S 0.41813 -0.03220 -0.00724 -0.03404 0.34328 35 5 H 1S 0.05478 -0.11645 0.39884 0.12957 -0.21252 36 2S 0.41813 -0.03220 0.03310 0.01075 -0.52081 37 6 H 1S -0.05478 -0.11645 0.31163 -0.28061 0.07244 38 2S -0.41813 -0.03220 0.02586 -0.02329 0.17753 39 7 H 1S -0.05478 -0.11645 -0.39884 -0.12957 -0.21252 40 2S -0.41813 -0.03220 -0.03310 -0.01075 -0.52081 41 8 H 1S -0.05478 -0.11645 0.08720 0.41019 0.14008 42 2S -0.41813 -0.03220 0.00724 0.03404 0.34328 21 22 23 24 25 (EG)--V (AU)--V (EU)--V (EU)--V (AG)--V Eigenvalues -- 0.63680 0.66851 0.88299 0.88299 0.90655 1 1 C 1S 0.00000 -0.04831 0.00000 0.00000 0.05438 2 2S 0.00000 0.31388 0.00000 0.00000 -0.35219 3 2PX 0.22830 0.00000 -0.22483 -0.63699 0.00000 4 2PY -0.64155 0.00000 0.63699 -0.22483 0.00000 5 2PZ 0.00000 -0.78209 0.00000 0.00000 -0.36646 6 3S 0.00000 -0.87171 0.00000 0.00000 0.53548 7 3PX -0.60008 0.00000 0.35883 1.01665 0.00000 8 3PY 1.68633 0.00000 -1.01665 0.35883 0.00000 9 3PZ 0.00000 1.74465 0.00000 0.00000 0.21205 10 4XX -0.06517 0.03194 -0.06975 0.02462 0.03335 11 4YY 0.06517 0.03194 0.06975 -0.02462 0.03335 12 4ZZ 0.00000 -0.08102 0.00000 0.00000 -0.09010 13 4XY 0.02678 0.00000 0.02843 0.08054 0.00000 14 4XZ 0.00047 0.00000 0.04118 0.11668 0.00000 15 4YZ -0.00133 0.00000 -0.11668 0.04118 0.00000 16 2 C 1S 0.00000 0.04831 0.00000 0.00000 0.05438 17 2S 0.00000 -0.31388 0.00000 0.00000 -0.35219 18 2PX -0.22830 0.00000 -0.22483 -0.63699 0.00000 19 2PY 0.64155 0.00000 0.63699 -0.22483 0.00000 20 2PZ 0.00000 -0.78209 0.00000 0.00000 0.36646 21 3S 0.00000 0.87171 0.00000 0.00000 0.53548 22 3PX 0.60008 0.00000 0.35883 1.01665 0.00000 23 3PY -1.68633 0.00000 -1.01665 0.35883 0.00000 24 3PZ 0.00000 1.74465 0.00000 0.00000 -0.21205 25 4XX -0.06517 -0.03194 0.06975 -0.02462 0.03335 26 4YY 0.06517 -0.03194 -0.06975 0.02462 0.03335 27 4ZZ 0.00000 0.08102 0.00000 0.00000 -0.09010 28 4XY 0.02678 0.00000 -0.02843 -0.08054 0.00000 29 4XZ 0.00047 0.00000 -0.04118 -0.11668 0.00000 30 4YZ -0.00133 0.00000 0.11668 -0.04118 0.00000 31 3 H 1S 0.20357 0.13016 -0.47469 0.16754 0.50696 32 2S 0.49888 0.27020 1.21454 -0.42867 -0.39510 33 4 H 1S -0.16452 0.13016 0.38244 0.32732 0.50696 34 2S -0.40318 0.27020 -0.97851 -0.83748 -0.39510 35 5 H 1S -0.03905 0.13016 0.09225 -0.49486 0.50696 36 2S -0.09570 0.27020 -0.23603 1.26616 -0.39510 37 6 H 1S 0.20357 -0.13016 0.47469 -0.16754 0.50696 38 2S 0.49888 -0.27020 -1.21454 0.42867 -0.39510 39 7 H 1S -0.03905 -0.13016 -0.09225 0.49486 0.50696 40 2S -0.09570 -0.27020 0.23603 -1.26616 -0.39510 41 8 H 1S -0.16452 -0.13016 -0.38244 -0.32732 0.50696 42 2S -0.40318 -0.27020 0.97851 0.83748 -0.39510 26 27 28 29 30 (EG)--V (EG)--V (AU)--V (AG)--V (AU)--V Eigenvalues -- 0.91965 0.91965 0.97929 1.06596 1.43937 1 1 C 1S 0.00000 0.00000 0.03758 -0.05989 -0.13178 2 2S 0.00000 0.00000 -0.95572 -1.46003 -1.54484 3 2PX -0.46753 -0.06531 0.00000 0.00000 0.00000 4 2PY 0.06531 -0.46753 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.33398 0.01322 0.02356 6 3S 0.00000 0.00000 2.07060 3.21015 5.70642 7 3PX 0.47461 0.06630 0.00000 0.00000 0.00000 8 3PY -0.06630 0.47461 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.55358 0.52807 -1.44572 10 4XX -0.01944 0.13913 -0.01942 -0.05193 -0.08234 11 4YY 0.01944 -0.13913 -0.01942 -0.05193 -0.08234 12 4ZZ 0.00000 0.00000 -0.06596 -0.15344 -0.00497 13 4XY 0.16065 0.02244 0.00000 0.00000 0.00000 14 4XZ 0.04207 0.00588 0.00000 0.00000 0.00000 15 4YZ -0.00588 0.04207 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 -0.03758 -0.05989 0.13178 17 2S 0.00000 0.00000 0.95572 -1.46003 1.54484 18 2PX 0.46753 0.06531 0.00000 0.00000 0.00000 19 2PY -0.06531 0.46753 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.33398 -0.01322 0.02356 21 3S 0.00000 0.00000 -2.07060 3.21015 -5.70642 22 3PX -0.47461 -0.06630 0.00000 0.00000 0.00000 23 3PY 0.06630 -0.47461 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.55358 -0.52807 -1.44572 25 4XX -0.01944 0.13913 0.01942 -0.05193 0.08234 26 4YY 0.01944 -0.13913 0.01942 -0.05193 0.08234 27 4ZZ 0.00000 0.00000 0.06596 -0.15344 0.00497 28 4XY 0.16065 0.02244 0.00000 0.00000 0.00000 29 4XZ 0.04207 0.00588 0.00000 0.00000 0.00000 30 4YZ -0.00588 0.04207 0.00000 0.00000 0.00000 31 3 H 1S 0.09155 -0.65537 -0.40248 -0.16133 0.46718 32 2S -0.13261 0.94929 0.83262 -0.79777 0.44643 33 4 H 1S -0.61334 0.24840 -0.40248 -0.16133 0.46718 34 2S 0.88842 -0.35980 0.83262 -0.79777 0.44643 35 5 H 1S 0.52179 0.40697 -0.40248 -0.16133 0.46718 36 2S -0.75580 -0.58949 0.83262 -0.79777 0.44643 37 6 H 1S 0.09155 -0.65537 0.40248 -0.16133 -0.46718 38 2S -0.13261 0.94929 -0.83262 -0.79777 -0.44643 39 7 H 1S 0.52179 0.40697 0.40248 -0.16133 -0.46718 40 2S -0.75580 -0.58949 -0.83262 -0.79777 -0.44643 41 8 H 1S -0.61334 0.24840 0.40248 -0.16133 -0.46718 42 2S 0.88842 -0.35980 -0.83262 -0.79777 -0.44643 31 32 33 34 35 (EU)--V (EU)--V (AG)--V (EG)--V (EG)--V Eigenvalues -- 1.52623 1.52623 1.93238 1.98091 1.98091 1 1 C 1S 0.00000 0.00000 0.02703 0.00000 0.00000 2 2S 0.00000 0.00000 -0.38288 0.00000 0.00000 3 2PX 0.08375 0.00541 0.00000 -0.00341 -0.00704 4 2PY -0.00541 0.08375 0.00000 -0.00704 0.00341 5 2PZ 0.00000 0.00000 0.26342 0.00000 0.00000 6 3S 0.00000 0.00000 0.05327 0.00000 0.00000 7 3PX 0.11490 0.00743 0.00000 0.35242 0.72658 8 3PY -0.00743 0.11490 0.00000 0.72658 -0.35242 9 3PZ 0.00000 0.00000 -0.35696 0.00000 0.00000 10 4XX 0.01838 -0.28437 -0.33514 0.49513 -0.24016 11 4YY -0.01838 0.28437 -0.33514 -0.49513 0.24016 12 4ZZ 0.00000 0.00000 0.66863 0.00000 0.00000 13 4XY -0.32836 -0.02122 0.00000 0.27731 0.57173 14 4XZ 0.57977 0.03748 0.00000 -0.17560 -0.36205 15 4YZ -0.03748 0.57977 0.00000 -0.36205 0.17560 16 2 C 1S 0.00000 0.00000 0.02703 0.00000 0.00000 17 2S 0.00000 0.00000 -0.38288 0.00000 0.00000 18 2PX 0.08375 0.00541 0.00000 0.00341 0.00704 19 2PY -0.00541 0.08375 0.00000 0.00704 -0.00341 20 2PZ 0.00000 0.00000 -0.26342 0.00000 0.00000 21 3S 0.00000 0.00000 0.05327 0.00000 0.00000 22 3PX 0.11490 0.00743 0.00000 -0.35242 -0.72658 23 3PY -0.00743 0.11490 0.00000 -0.72658 0.35242 24 3PZ 0.00000 0.00000 0.35696 0.00000 0.00000 25 4XX -0.01838 0.28437 -0.33514 0.49513 -0.24016 26 4YY 0.01838 -0.28437 -0.33514 -0.49513 0.24016 27 4ZZ 0.00000 0.00000 0.66863 0.00000 0.00000 28 4XY 0.32836 0.02122 0.00000 0.27731 0.57173 29 4XZ -0.57977 -0.03748 0.00000 -0.17560 -0.36205 30 4YZ 0.03748 -0.57977 0.00000 -0.36205 0.17560 31 3 H 1S 0.00955 -0.14770 0.19612 0.30805 -0.14942 32 2S 0.00117 -0.01818 -0.04731 0.20262 -0.09828 33 4 H 1S -0.13269 0.06558 0.19612 -0.02463 0.34149 34 2S -0.01633 0.00807 -0.04731 -0.01620 0.22461 35 5 H 1S 0.12314 0.08212 0.19612 -0.28343 -0.19207 36 2S 0.01515 0.01011 -0.04731 -0.18642 -0.12634 37 6 H 1S -0.00955 0.14770 0.19612 0.30805 -0.14942 38 2S -0.00117 0.01818 -0.04731 0.20262 -0.09828 39 7 H 1S -0.12314 -0.08212 0.19612 -0.28343 -0.19207 40 2S -0.01515 -0.01011 -0.04731 -0.18642 -0.12634 41 8 H 1S 0.13269 -0.06558 0.19612 -0.02463 0.34149 42 2S 0.01633 -0.00807 -0.04731 -0.01620 0.22461 36 37 38 39 40 (EU)--V (EU)--V (EG)--V (EG)--V (AU)--V Eigenvalues -- 2.27060 2.27060 2.33313 2.33313 2.58721 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.07531 2 2S 0.00000 0.00000 0.00000 0.00000 0.04593 3 2PX 0.12206 -0.02625 -0.00839 0.05210 0.00000 4 2PY 0.02625 0.12206 0.05210 0.00839 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.37518 6 3S 0.00000 0.00000 0.00000 0.00000 1.48410 7 3PX 0.22058 -0.04743 -0.03091 0.19187 0.00000 8 3PY 0.04743 0.22058 0.19187 0.03091 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.95654 10 4XX 0.12914 0.60056 0.35143 0.05661 -0.55849 11 4YY -0.12914 -0.60056 -0.35143 -0.05661 -0.55849 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.92588 13 4XY 0.69346 -0.14912 -0.06537 0.40580 0.00000 14 4XZ 0.35967 -0.07734 -0.11554 0.71726 0.00000 15 4YZ 0.07734 0.35967 0.71726 0.11554 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.07531 17 2S 0.00000 0.00000 0.00000 0.00000 -0.04593 18 2PX 0.12206 -0.02625 0.00839 -0.05210 0.00000 19 2PY 0.02625 0.12206 -0.05210 -0.00839 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.37518 21 3S 0.00000 0.00000 0.00000 0.00000 -1.48410 22 3PX 0.22058 -0.04743 0.03091 -0.19187 0.00000 23 3PY 0.04743 0.22058 -0.19187 -0.03091 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.95654 25 4XX -0.12914 -0.60056 0.35143 0.05661 0.55849 26 4YY 0.12914 0.60056 -0.35143 -0.05661 0.55849 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.92588 28 4XY -0.69346 0.14912 -0.06537 0.40580 0.00000 29 4XZ -0.35967 0.07734 -0.11554 0.71726 0.00000 30 4YZ -0.07734 -0.35967 0.71726 0.11554 0.00000 31 3 H 1S -0.11449 -0.53244 0.46432 0.07479 -0.09797 32 2S 0.01870 0.08694 -0.11693 -0.01884 0.02327 33 4 H 1S -0.40386 0.36538 -0.29693 0.36472 -0.09797 34 2S 0.06595 -0.05966 0.07478 -0.09185 0.02327 35 5 H 1S 0.51836 0.16707 -0.16739 -0.43951 -0.09797 36 2S -0.08464 -0.02728 0.04215 0.11068 0.02327 37 6 H 1S 0.11449 0.53244 0.46432 0.07479 0.09797 38 2S -0.01870 -0.08694 -0.11693 -0.01884 -0.02327 39 7 H 1S -0.51836 -0.16707 -0.16739 -0.43951 0.09797 40 2S 0.08464 0.02728 0.04215 0.11068 -0.02327 41 8 H 1S 0.40386 -0.36538 -0.29693 0.36472 0.09797 42 2S -0.06595 0.05966 0.07478 -0.09185 -0.02327 41 42 (AG)--V (AU)--V Eigenvalues -- 4.14494 4.36592 1 1 C 1S -0.34967 -0.35075 2 2S 2.04522 2.02511 3 2PX 0.00000 0.00000 4 2PY 0.00000 0.00000 5 2PZ -0.04381 0.11717 6 3S 1.43434 2.36358 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 9 3PZ 0.13931 -0.19005 10 4XX -1.35924 -1.30054 11 4YY -1.35924 -1.30054 12 4ZZ -1.19241 -1.58895 13 4XY 0.00000 0.00000 14 4XZ 0.00000 0.00000 15 4YZ 0.00000 0.00000 16 2 C 1S -0.34967 0.35075 17 2S 2.04522 -2.02511 18 2PX 0.00000 0.00000 19 2PY 0.00000 0.00000 20 2PZ 0.04381 0.11717 21 3S 1.43434 -2.36358 22 3PX 0.00000 0.00000 23 3PY 0.00000 0.00000 24 3PZ -0.13931 -0.19005 25 4XX -1.35924 1.30054 26 4YY -1.35924 1.30054 27 4ZZ -1.19241 1.58895 28 4XY 0.00000 0.00000 29 4XZ 0.00000 0.00000 30 4YZ 0.00000 0.00000 31 3 H 1S 0.10871 -0.04103 32 2S -0.36459 0.37680 33 4 H 1S 0.10871 -0.04103 34 2S -0.36459 0.37680 35 5 H 1S 0.10871 -0.04103 36 2S -0.36459 0.37680 37 6 H 1S 0.10871 0.04103 38 2S -0.36459 -0.37680 39 7 H 1S 0.10871 0.04103 40 2S -0.36459 -0.37680 41 8 H 1S 0.10871 0.04103 42 2S -0.36459 -0.37680 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05013 2 2S -0.05309 0.30003 3 2PX 0.00000 0.00000 0.40178 4 2PY 0.00000 0.00000 0.00000 0.40178 5 2PZ -0.00276 0.00041 0.00000 0.00000 0.37995 6 3S -0.17374 0.27167 0.00000 0.00000 0.00132 7 3PX 0.00000 0.00000 0.18784 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.18784 0.00000 9 3PZ -0.00156 0.00349 0.00000 0.00000 0.17227 10 4XX -0.01869 0.00021 0.00000 0.01620 0.01042 11 4YY -0.01869 0.00021 0.00000 -0.01620 0.01042 12 4ZZ -0.01621 -0.00494 0.00000 0.00000 -0.01425 13 4XY 0.00000 0.00000 0.01871 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.01565 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.01565 0.00000 16 2 C 1S 0.01082 -0.01986 0.00000 0.00000 0.06575 17 2S -0.01986 0.03278 0.00000 0.00000 -0.13434 18 2PX 0.00000 0.00000 0.00603 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00603 0.00000 20 2PZ -0.06575 0.13434 0.00000 0.00000 -0.31069 21 3S 0.00212 0.00849 0.00000 0.00000 -0.13502 22 3PX 0.00000 0.00000 -0.00370 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00370 0.00000 24 3PZ -0.01742 0.04554 0.00000 0.00000 -0.14722 25 4XX 0.00211 -0.00474 0.00000 0.00212 0.00741 26 4YY 0.00211 -0.00474 0.00000 -0.00212 0.00741 27 4ZZ -0.00664 0.01144 0.00000 0.00000 -0.00629 28 4XY 0.00000 0.00000 0.00245 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01156 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01156 0.00000 31 3 H 1S 0.00776 -0.01908 0.00000 -0.02229 0.02702 32 2S 0.00894 -0.01910 0.00000 -0.04615 0.05186 33 4 H 1S 0.00776 -0.01908 -0.01931 0.01115 0.02702 34 2S 0.00894 -0.01910 -0.03997 0.02308 0.05186 35 5 H 1S 0.00776 -0.01908 0.01931 0.01115 0.02702 36 2S 0.00894 -0.01910 0.03997 0.02308 0.05186 37 6 H 1S -0.05303 0.10152 0.00000 -0.24902 0.08899 38 2S -0.00865 0.02643 0.00000 -0.22030 0.07512 39 7 H 1S -0.05303 0.10152 0.21566 0.12451 0.08899 40 2S -0.00865 0.02643 0.19078 0.11015 0.07512 41 8 H 1S -0.05303 0.10152 -0.21566 0.12451 0.08899 42 2S -0.00865 0.02643 -0.19078 0.11015 0.07512 6 7 8 9 10 6 3S 0.25579 7 3PX 0.00000 0.08793 8 3PY 0.00000 0.00000 0.08793 9 3PZ 0.00217 0.00000 0.00000 0.07911 10 4XX 0.00147 0.00000 0.00761 0.00465 0.00113 11 4YY 0.00147 0.00000 -0.00761 0.00465 -0.00021 12 4ZZ -0.00408 0.00000 0.00000 -0.00609 -0.00027 13 4XY 0.00000 0.00879 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00751 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00751 0.00000 0.00070 16 2 C 1S 0.00212 0.00000 0.00000 0.01742 0.00211 17 2S 0.00849 0.00000 0.00000 -0.04554 -0.00474 18 2PX 0.00000 -0.00370 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.00370 0.00000 -0.00212 20 2PZ 0.13502 0.00000 0.00000 -0.14722 -0.00741 21 3S -0.01345 0.00000 0.00000 -0.04702 -0.00483 22 3PX 0.00000 -0.00478 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.00478 0.00000 -0.00126 24 3PZ 0.04702 0.00000 0.00000 -0.07003 -0.00362 25 4XX -0.00483 0.00000 0.00126 0.00362 0.00035 26 4YY -0.00483 0.00000 -0.00126 0.00362 -0.00001 27 4ZZ 0.01123 0.00000 0.00000 -0.00316 -0.00008 28 4XY 0.00000 0.00145 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00566 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00566 0.00000 0.00056 31 3 H 1S -0.02781 0.00000 -0.01447 0.01911 -0.00224 32 2S -0.02176 0.00000 -0.02516 0.02620 -0.00204 33 4 H 1S -0.02781 -0.01253 0.00723 0.01911 0.00131 34 2S -0.02176 -0.02179 0.01258 0.02620 0.00271 35 5 H 1S -0.02781 0.01253 0.00723 0.01911 0.00131 36 2S -0.02176 0.02179 0.01258 0.02620 0.00271 37 6 H 1S 0.09418 0.00000 -0.11685 0.04153 -0.00738 38 2S 0.02392 0.00000 -0.10380 0.03463 -0.00709 39 7 H 1S 0.09418 0.10119 0.05842 0.04153 0.00791 40 2S 0.02392 0.08989 0.05190 0.03463 0.00667 41 8 H 1S 0.09418 -0.10119 0.05842 0.04153 0.00791 42 2S 0.02392 -0.08989 0.05190 0.03463 0.00667 11 12 13 14 15 11 4YY 0.00113 12 4ZZ -0.00027 0.00095 13 4XY 0.00000 0.00000 0.00089 14 4XZ 0.00000 0.00000 0.00081 0.00096 15 4YZ -0.00070 0.00000 0.00000 0.00000 0.00096 16 2 C 1S 0.00211 -0.00664 0.00000 0.00000 0.00000 17 2S -0.00474 0.01144 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 -0.00245 -0.01156 0.00000 19 2PY 0.00212 0.00000 0.00000 0.00000 -0.01156 20 2PZ -0.00741 0.00629 0.00000 0.00000 0.00000 21 3S -0.00483 0.01123 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 -0.00145 -0.00566 0.00000 23 3PY 0.00126 0.00000 0.00000 0.00000 -0.00566 24 3PZ -0.00362 0.00316 0.00000 0.00000 0.00000 25 4XX -0.00001 -0.00008 0.00000 0.00000 0.00056 26 4YY 0.00035 -0.00008 0.00000 0.00000 -0.00056 27 4ZZ -0.00008 -0.00012 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00024 0.00065 0.00000 29 4XZ 0.00000 0.00000 0.00065 0.00092 0.00000 30 4YZ -0.00056 0.00000 0.00000 0.00000 0.00092 31 3 H 1S 0.00250 0.00245 0.00000 0.00000 -0.00819 32 2S 0.00429 -0.00037 0.00000 0.00000 -0.00829 33 4 H 1S -0.00106 0.00245 -0.00237 -0.00709 0.00410 34 2S -0.00046 -0.00037 -0.00316 -0.00718 0.00414 35 5 H 1S -0.00106 0.00245 0.00237 0.00709 0.00410 36 2S -0.00046 -0.00037 0.00316 0.00718 0.00414 37 6 H 1S 0.01301 -0.00468 0.00000 0.00000 -0.01047 38 2S 0.01126 -0.00309 0.00000 0.00000 -0.01004 39 7 H 1S -0.00228 -0.00468 0.01020 0.00906 0.00523 40 2S -0.00250 -0.00309 0.00918 0.00869 0.00502 41 8 H 1S -0.00228 -0.00468 -0.01020 -0.00906 0.00523 42 2S -0.00250 -0.00309 -0.00918 -0.00869 0.00502 16 17 18 19 20 16 2 C 1S 2.05013 17 2S -0.05309 0.30003 18 2PX 0.00000 0.00000 0.40178 19 2PY 0.00000 0.00000 0.00000 0.40178 20 2PZ 0.00276 -0.00041 0.00000 0.00000 0.37995 21 3S -0.17374 0.27167 0.00000 0.00000 -0.00132 22 3PX 0.00000 0.00000 0.18784 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.18784 0.00000 24 3PZ 0.00156 -0.00349 0.00000 0.00000 0.17227 25 4XX -0.01869 0.00021 0.00000 -0.01620 -0.01042 26 4YY -0.01869 0.00021 0.00000 0.01620 -0.01042 27 4ZZ -0.01621 -0.00494 0.00000 0.00000 0.01425 28 4XY 0.00000 0.00000 -0.01871 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.01565 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.01565 0.00000 31 3 H 1S -0.05303 0.10152 0.00000 0.24902 -0.08899 32 2S -0.00865 0.02643 0.00000 0.22030 -0.07512 33 4 H 1S -0.05303 0.10152 0.21566 -0.12451 -0.08899 34 2S -0.00865 0.02643 0.19078 -0.11015 -0.07512 35 5 H 1S -0.05303 0.10152 -0.21566 -0.12451 -0.08899 36 2S -0.00865 0.02643 -0.19078 -0.11015 -0.07512 37 6 H 1S 0.00776 -0.01908 0.00000 0.02229 -0.02702 38 2S 0.00894 -0.01910 0.00000 0.04615 -0.05186 39 7 H 1S 0.00776 -0.01908 -0.01931 -0.01115 -0.02702 40 2S 0.00894 -0.01910 -0.03997 -0.02308 -0.05186 41 8 H 1S 0.00776 -0.01908 0.01931 -0.01115 -0.02702 42 2S 0.00894 -0.01910 0.03997 -0.02308 -0.05186 21 22 23 24 25 21 3S 0.25579 22 3PX 0.00000 0.08793 23 3PY 0.00000 0.00000 0.08793 24 3PZ -0.00217 0.00000 0.00000 0.07911 25 4XX 0.00147 0.00000 -0.00761 -0.00465 0.00113 26 4YY 0.00147 0.00000 0.00761 -0.00465 -0.00021 27 4ZZ -0.00408 0.00000 0.00000 0.00609 -0.00027 28 4XY 0.00000 -0.00879 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.00751 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.00751 0.00000 0.00070 31 3 H 1S 0.09418 0.00000 0.11685 -0.04153 -0.00738 32 2S 0.02392 0.00000 0.10380 -0.03463 -0.00709 33 4 H 1S 0.09418 0.10119 -0.05842 -0.04153 0.00791 34 2S 0.02392 0.08989 -0.05190 -0.03463 0.00667 35 5 H 1S 0.09418 -0.10119 -0.05842 -0.04153 0.00791 36 2S 0.02392 -0.08989 -0.05190 -0.03463 0.00667 37 6 H 1S -0.02781 0.00000 0.01447 -0.01911 -0.00224 38 2S -0.02176 0.00000 0.02516 -0.02620 -0.00204 39 7 H 1S -0.02781 -0.01253 -0.00723 -0.01911 0.00131 40 2S -0.02176 -0.02179 -0.01258 -0.02620 0.00271 41 8 H 1S -0.02781 0.01253 -0.00723 -0.01911 0.00131 42 2S -0.02176 0.02179 -0.01258 -0.02620 0.00271 26 27 28 29 30 26 4YY 0.00113 27 4ZZ -0.00027 0.00095 28 4XY 0.00000 0.00000 0.00089 29 4XZ 0.00000 0.00000 0.00081 0.00096 30 4YZ -0.00070 0.00000 0.00000 0.00000 0.00096 31 3 H 1S 0.01301 -0.00468 0.00000 0.00000 -0.01047 32 2S 0.01126 -0.00309 0.00000 0.00000 -0.01004 33 4 H 1S -0.00228 -0.00468 -0.01020 -0.00906 0.00523 34 2S -0.00250 -0.00309 -0.00918 -0.00869 0.00502 35 5 H 1S -0.00228 -0.00468 0.01020 0.00906 0.00523 36 2S -0.00250 -0.00309 0.00918 0.00869 0.00502 37 6 H 1S 0.00250 0.00245 0.00000 0.00000 -0.00819 38 2S 0.00429 -0.00037 0.00000 0.00000 -0.00829 39 7 H 1S -0.00106 0.00245 0.00237 0.00709 0.00410 40 2S -0.00046 -0.00037 0.00316 0.00718 0.00414 41 8 H 1S -0.00106 0.00245 -0.00237 -0.00709 0.00410 42 2S -0.00046 -0.00037 -0.00316 -0.00718 0.00414 31 32 33 34 35 31 3 H 1S 0.21175 32 2S 0.16632 0.14414 33 4 H 1S -0.02230 -0.04329 0.21175 34 2S -0.04329 -0.04618 0.16632 0.14414 35 5 H 1S -0.02230 -0.04329 -0.02230 -0.04329 0.21175 36 2S -0.04329 -0.04618 -0.04329 -0.04618 0.16632 37 6 H 1S 0.03024 0.04869 -0.01473 -0.01570 -0.01473 38 2S 0.04869 0.06195 -0.01570 -0.01683 -0.01570 39 7 H 1S -0.01473 -0.01570 -0.01473 -0.01570 0.03024 40 2S -0.01570 -0.01683 -0.01570 -0.01683 0.04869 41 8 H 1S -0.01473 -0.01570 0.03024 0.04869 -0.01473 42 2S -0.01570 -0.01683 0.04869 0.06195 -0.01570 36 37 38 39 40 36 2S 0.14414 37 6 H 1S -0.01570 0.21175 38 2S -0.01683 0.16632 0.14414 39 7 H 1S 0.04869 -0.02230 -0.04329 0.21175 40 2S 0.06195 -0.04329 -0.04618 0.16632 0.14414 41 8 H 1S -0.01570 -0.02230 -0.04329 -0.02230 -0.04329 42 2S -0.01683 -0.04329 -0.04618 -0.04329 -0.04618 41 42 41 8 H 1S 0.21175 42 2S 0.16632 0.14414 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05013 2 2S -0.01163 0.30003 3 2PX 0.00000 0.00000 0.40178 4 2PY 0.00000 0.00000 0.00000 0.40178 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.37995 6 3S -0.03201 0.22067 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10702 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10702 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09815 10 4XX -0.00148 0.00015 0.00000 0.00000 0.00000 11 4YY -0.00148 0.00015 0.00000 0.00000 0.00000 12 4ZZ -0.00128 -0.00351 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 -0.00015 0.00000 0.00000 -0.00126 17 2S -0.00015 0.00409 0.00000 0.00000 0.02560 18 2PX 0.00000 0.00000 0.00040 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00040 0.00000 20 2PZ -0.00126 0.02560 0.00000 0.00000 0.08004 21 3S 0.00010 0.00240 0.00000 0.00000 0.03032 22 3PX 0.00000 0.00000 -0.00070 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00070 0.00000 24 3PZ -0.00189 0.02293 0.00000 0.00000 0.03344 25 4XX 0.00000 -0.00024 0.00000 0.00000 -0.00064 26 4YY 0.00000 -0.00024 0.00000 0.00000 -0.00064 27 4ZZ -0.00012 0.00259 0.00000 0.00000 0.00200 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00125 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00125 0.00000 31 3 H 1S 0.00000 -0.00012 0.00000 -0.00014 -0.00033 32 2S 0.00011 -0.00190 0.00000 -0.00227 -0.00482 33 4 H 1S 0.00000 -0.00012 -0.00011 -0.00004 -0.00033 34 2S 0.00011 -0.00190 -0.00170 -0.00057 -0.00482 35 5 H 1S 0.00000 -0.00012 -0.00011 -0.00004 -0.00033 36 2S 0.00011 -0.00190 -0.00170 -0.00057 -0.00482 37 6 H 1S -0.00169 0.02739 0.00000 0.08476 0.01184 38 2S -0.00079 0.01251 0.00000 0.05450 0.00726 39 7 H 1S -0.00169 0.02739 0.06357 0.02119 0.01184 40 2S -0.00079 0.01251 0.04088 0.01363 0.00726 41 8 H 1S -0.00169 0.02739 0.06357 0.02119 0.01184 42 2S -0.00079 0.01251 0.04088 0.01363 0.00726 6 7 8 9 10 6 3S 0.25579 7 3PX 0.00000 0.08793 8 3PY 0.00000 0.00000 0.08793 9 3PZ 0.00000 0.00000 0.00000 0.07911 10 4XX 0.00092 0.00000 0.00000 0.00000 0.00113 11 4YY 0.00092 0.00000 0.00000 0.00000 -0.00007 12 4ZZ -0.00257 0.00000 0.00000 0.00000 -0.00009 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 0.00010 0.00000 0.00000 -0.00189 0.00000 17 2S 0.00240 0.00000 0.00000 0.02293 -0.00024 18 2PX 0.00000 -0.00070 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.00070 0.00000 0.00000 20 2PZ 0.03032 0.00000 0.00000 0.03344 -0.00064 21 3S -0.00664 0.00000 0.00000 0.02758 -0.00095 22 3PX 0.00000 -0.00236 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.00236 0.00000 0.00000 24 3PZ 0.02758 0.00000 0.00000 0.01422 -0.00139 25 4XX -0.00095 0.00000 0.00000 -0.00139 0.00001 26 4YY -0.00095 0.00000 0.00000 -0.00139 0.00000 27 4ZZ 0.00329 0.00000 0.00000 0.00130 -0.00001 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00080 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00080 0.00000 0.00000 31 3 H 1S -0.00185 0.00000 -0.00122 -0.00306 0.00000 32 2S -0.00535 0.00000 -0.00479 -0.00943 -0.00013 33 4 H 1S -0.00185 -0.00092 -0.00031 -0.00306 0.00000 34 2S -0.00535 -0.00359 -0.00120 -0.00943 0.00020 35 5 H 1S -0.00185 -0.00092 -0.00031 -0.00306 0.00000 36 2S -0.00535 -0.00359 -0.00120 -0.00943 0.00020 37 6 H 1S 0.03528 0.00000 0.05599 0.00778 -0.00085 38 2S 0.01679 0.00000 0.05642 0.00736 -0.00247 39 7 H 1S 0.03528 0.04200 0.01400 0.00778 0.00264 40 2S 0.01679 0.04232 0.01410 0.00736 0.00268 41 8 H 1S 0.03528 0.04200 0.01400 0.00778 0.00264 42 2S 0.01679 0.04232 0.01411 0.00736 0.00268 11 12 13 14 15 11 4YY 0.00113 12 4ZZ -0.00009 0.00095 13 4XY 0.00000 0.00000 0.00089 14 4XZ 0.00000 0.00000 0.00000 0.00096 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00096 16 2 C 1S 0.00000 -0.00012 0.00000 0.00000 0.00000 17 2S -0.00024 0.00259 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00125 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00125 20 2PZ -0.00064 0.00200 0.00000 0.00000 0.00000 21 3S -0.00095 0.00329 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00080 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00080 24 3PZ -0.00139 0.00130 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 26 4YY 0.00001 -0.00001 0.00000 0.00000 0.00000 27 4ZZ -0.00001 -0.00005 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00018 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00018 31 3 H 1S 0.00001 0.00003 0.00000 0.00000 0.00007 32 2S 0.00033 -0.00004 0.00000 0.00000 0.00035 33 4 H 1S 0.00000 0.00003 0.00000 0.00005 0.00002 34 2S -0.00003 -0.00004 0.00003 0.00026 0.00009 35 5 H 1S 0.00000 0.00003 0.00000 0.00005 0.00002 36 2S -0.00003 -0.00004 0.00003 0.00026 0.00009 37 6 H 1S 0.00529 -0.00075 0.00000 0.00000 0.00206 38 2S 0.00472 -0.00111 0.00000 0.00000 0.00048 39 7 H 1S -0.00043 -0.00075 0.00223 0.00155 0.00052 40 2S -0.00092 -0.00111 0.00048 0.00036 0.00012 41 8 H 1S -0.00043 -0.00075 0.00223 0.00155 0.00052 42 2S -0.00092 -0.00111 0.00048 0.00036 0.00012 16 17 18 19 20 16 2 C 1S 2.05013 17 2S -0.01163 0.30003 18 2PX 0.00000 0.00000 0.40178 19 2PY 0.00000 0.00000 0.00000 0.40178 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.37995 21 3S -0.03201 0.22067 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.10702 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.10702 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.09815 25 4XX -0.00148 0.00015 0.00000 0.00000 0.00000 26 4YY -0.00148 0.00015 0.00000 0.00000 0.00000 27 4ZZ -0.00128 -0.00351 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 -0.00169 0.02739 0.00000 0.08476 0.01184 32 2S -0.00079 0.01251 0.00000 0.05450 0.00726 33 4 H 1S -0.00169 0.02739 0.06357 0.02119 0.01184 34 2S -0.00079 0.01251 0.04088 0.01363 0.00726 35 5 H 1S -0.00169 0.02739 0.06357 0.02119 0.01184 36 2S -0.00079 0.01251 0.04088 0.01363 0.00726 37 6 H 1S 0.00000 -0.00012 0.00000 -0.00014 -0.00033 38 2S 0.00011 -0.00190 0.00000 -0.00227 -0.00482 39 7 H 1S 0.00000 -0.00012 -0.00011 -0.00004 -0.00033 40 2S 0.00011 -0.00190 -0.00170 -0.00057 -0.00482 41 8 H 1S 0.00000 -0.00012 -0.00011 -0.00004 -0.00033 42 2S 0.00011 -0.00190 -0.00170 -0.00057 -0.00482 21 22 23 24 25 21 3S 0.25579 22 3PX 0.00000 0.08793 23 3PY 0.00000 0.00000 0.08793 24 3PZ 0.00000 0.00000 0.00000 0.07911 25 4XX 0.00092 0.00000 0.00000 0.00000 0.00113 26 4YY 0.00092 0.00000 0.00000 0.00000 -0.00007 27 4ZZ -0.00257 0.00000 0.00000 0.00000 -0.00009 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 0.03528 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-13362/254390/Gau-14210.EIn" output file "/scratch/webmo-13362/254390/Gau-14210.EOu" message file "/scratch/webmo-13362/254390/Gau-14210.EMs" fchk file "/scratch/webmo-13362/254390/Gau-14210.EFC" mat. el file "/scratch/webmo-13362/254390/Gau-14210.EUF" Writing Wrt12E file "/scratch/webmo-13362/254390/Gau-14210.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 1996-2017 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: C2H6 staggered ethane NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.17223 2 C 1 s Val( 2s) 1.11370 -0.18283 3 C 1 s Ryd( 3s) 0.00034 1.22623 4 C 1 s Ryd( 4s) 0.00002 4.24419 5 C 1 px Val( 2p) 1.23809 -0.07044 6 C 1 px Ryd( 3p) 0.00097 0.62973 7 C 1 py Val( 2p) 1.23809 -0.07044 8 C 1 py Ryd( 3p) 0.00097 0.62973 9 C 1 pz Val( 2p) 1.08420 -0.04597 10 C 1 pz Ryd( 3p) 0.00050 0.55224 11 C 1 dxy Ryd( 3d) 0.00095 2.02790 12 C 1 dxz Ryd( 3d) 0.00071 1.93957 13 C 1 dyz Ryd( 3d) 0.00071 1.93957 14 C 1 dx2y2 Ryd( 3d) 0.00095 2.02790 15 C 1 dz2 Ryd( 3d) 0.00082 2.22379 16 C 2 s Cor( 1s) 1.99999 -10.17223 17 C 2 s Val( 2s) 1.11370 -0.18283 18 C 2 s Ryd( 3s) 0.00034 1.22623 19 C 2 s Ryd( 4s) 0.00002 4.24419 20 C 2 px Val( 2p) 1.23809 -0.07044 21 C 2 px Ryd( 3p) 0.00097 0.62973 22 C 2 py Val( 2p) 1.23809 -0.07044 23 C 2 py Ryd( 3p) 0.00097 0.62973 24 C 2 pz Val( 2p) 1.08420 -0.04597 25 C 2 pz Ryd( 3p) 0.00050 0.55224 26 C 2 dxy Ryd( 3d) 0.00095 2.02790 27 C 2 dxz Ryd( 3d) 0.00071 1.93957 28 C 2 dyz Ryd( 3d) 0.00071 1.93957 29 C 2 dx2y2 Ryd( 3d) 0.00095 2.02790 30 C 2 dz2 Ryd( 3d) 0.00082 2.22379 31 H 3 s Val( 1s) 0.77206 0.10653 32 H 3 s Ryd( 2s) 0.00093 0.65974 33 H 4 s Val( 1s) 0.77206 0.10653 34 H 4 s Ryd( 2s) 0.00093 0.65974 35 H 5 s Val( 1s) 0.77206 0.10653 36 H 5 s Ryd( 2s) 0.00093 0.65974 37 H 6 s Val( 1s) 0.77206 0.10653 38 H 6 s Ryd( 2s) 0.00093 0.65974 39 H 7 s Val( 1s) 0.77206 0.10653 40 H 7 s Ryd( 2s) 0.00093 0.65974 41 H 8 s Val( 1s) 0.77206 0.10653 42 H 8 s Ryd( 2s) 0.00093 0.65974 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.68102 1.99999 4.67408 0.00695 6.68102 C 2 -0.68102 1.99999 4.67408 0.00695 6.68102 H 3 0.22701 0.00000 0.77206 0.00093 0.77299 H 4 0.22701 0.00000 0.77206 0.00093 0.77299 H 5 0.22701 0.00000 0.77206 0.00093 0.77299 H 6 0.22701 0.00000 0.77206 0.00093 0.77299 H 7 0.22701 0.00000 0.77206 0.00093 0.77299 H 8 0.22701 0.00000 0.77206 0.00093 0.77299 ==================================================================== * Total * 0.00000 3.99999 13.98051 0.01950 18.00000 Natural Population --------------------------------------------------------- Core 3.99999 ( 99.9997% of 4) Valence 13.98051 ( 99.8608% of 14) Natural Minimal Basis 17.98050 ( 99.8917% of 18) Natural Rydberg Basis 0.01950 ( 0.1083% 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 17.94613 0.05387 2 7 0 0 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 3.99999 (100.000% of 4) Valence Lewis 13.94614 ( 99.615% of 14) ================== ============================= Total Lewis 17.94613 ( 99.701% of 18) ----------------------------------------------------- Valence non-Lewis 0.04333 ( 0.241% of 18) Rydberg non-Lewis 0.01054 ( 0.059% of 18) ================== ============================= Total non-Lewis 0.05387 ( 0.299% of 18) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99999) 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. (1.99744) BD ( 1) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 28.44%)p 2.51( 71.51%)d 0.00( 0.05%) 0.0000 0.5331 -0.0149 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.8455 -0.0122 0.0000 0.0000 0.0000 0.0000 0.0224 ( 50.00%) 0.7071* C 2 s( 28.44%)p 2.51( 71.51%)d 0.00( 0.05%) 0.0000 0.5331 -0.0149 -0.0016 0.0000 0.0000 0.0000 0.0000 0.8455 0.0122 0.0000 0.0000 0.0000 0.0000 0.0224 4. (1.99145) BD ( 1) C 1- H 6 ( 61.45%) 0.7839* C 1 s( 23.86%)p 3.19( 76.05%)d 0.00( 0.09%) 0.0000 0.4885 0.0043 0.0005 0.0000 0.0000 -0.8160 0.0078 0.3075 0.0087 0.0000 0.0000 -0.0165 -0.0225 -0.0091 ( 38.55%) 0.6209* H 6 s(100.00%) 1.0000 0.0009 5. (1.99145) BD ( 1) C 1- H 7 ( 61.45%) 0.7839* C 1 s( 23.86%)p 3.19( 76.05%)d 0.00( 0.09%) 0.0000 0.4885 0.0043 0.0005 0.7067 -0.0068 0.4080 -0.0039 0.3075 0.0087 0.0195 0.0143 0.0083 0.0112 -0.0091 ( 38.55%) 0.6209* H 7 s(100.00%) 1.0000 0.0009 6. (1.99145) BD ( 1) C 1- H 8 ( 61.45%) 0.7839* C 1 s( 23.86%)p 3.19( 76.05%)d 0.00( 0.09%) 0.0000 0.4885 0.0043 0.0005 -0.7067 0.0068 0.4080 -0.0039 0.3075 0.0087 -0.0195 -0.0143 0.0083 0.0112 -0.0091 ( 38.55%) 0.6209* H 8 s(100.00%) 1.0000 0.0009 7. (1.99145) BD ( 1) C 2- H 3 ( 61.45%) 0.7839* C 2 s( 23.86%)p 3.19( 76.05%)d 0.00( 0.09%) 0.0000 0.4885 0.0043 0.0005 0.0000 0.0000 0.8160 -0.0078 -0.3075 -0.0087 0.0000 0.0000 -0.0165 -0.0225 -0.0091 ( 38.55%) 0.6209* H 3 s(100.00%) 1.0000 0.0009 8. (1.99145) BD ( 1) C 2- H 4 ( 61.45%) 0.7839* C 2 s( 23.86%)p 3.19( 76.05%)d 0.00( 0.09%) 0.0000 0.4885 0.0043 0.0005 0.7067 -0.0068 -0.4080 0.0039 -0.3075 -0.0087 -0.0195 -0.0143 0.0083 0.0112 -0.0091 ( 38.55%) 0.6209* H 4 s(100.00%) 1.0000 0.0009 9. (1.99145) BD ( 1) C 2- H 5 ( 61.45%) 0.7839* C 2 s( 23.86%)p 3.19( 76.05%)d 0.00( 0.09%) 0.0000 0.4885 0.0043 0.0005 -0.7067 0.0068 -0.4080 0.0039 -0.3075 -0.0087 0.0195 0.0143 0.0083 0.0112 -0.0091 ( 38.55%) 0.6209* H 5 s(100.00%) 1.0000 0.0009 ---------------- non-Lewis ---------------------------------------------------- 10. (0.00097) BD*( 1) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 28.44%)p 2.51( 71.51%)d 0.00( 0.05%) 0.0000 0.5331 -0.0149 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.8455 -0.0122 0.0000 0.0000 0.0000 0.0000 0.0224 ( 50.00%) -0.7071* C 2 s( 28.44%)p 2.51( 71.51%)d 0.00( 0.05%) 0.0000 0.5331 -0.0149 -0.0016 0.0000 0.0000 0.0000 0.0000 0.8455 0.0122 0.0000 0.0000 0.0000 0.0000 0.0224 11. (0.00706) BD*( 1) C 1- H 6 ( 38.55%) 0.6209* C 1 s( 23.86%)p 3.19( 76.05%)d 0.00( 0.09%) 0.0000 -0.4885 -0.0043 -0.0005 0.0000 0.0000 0.8160 -0.0078 -0.3075 -0.0087 0.0000 0.0000 0.0165 0.0225 0.0091 ( 61.45%) -0.7839* H 6 s(100.00%) -1.0000 -0.0009 12. (0.00706) BD*( 1) C 1- H 7 ( 38.55%) 0.6209* C 1 s( 23.86%)p 3.19( 76.05%)d 0.00( 0.09%) 0.0000 -0.4885 -0.0043 -0.0005 -0.7067 0.0068 -0.4080 0.0039 -0.3075 -0.0087 -0.0195 -0.0143 -0.0083 -0.0112 0.0091 ( 61.45%) -0.7839* H 7 s(100.00%) -1.0000 -0.0009 13. (0.00706) BD*( 1) C 1- H 8 ( 38.55%) 0.6209* C 1 s( 23.86%)p 3.19( 76.05%)d 0.00( 0.09%) 0.0000 -0.4885 -0.0043 -0.0005 0.7067 -0.0068 -0.4080 0.0039 -0.3075 -0.0087 0.0195 0.0143 -0.0083 -0.0112 0.0091 ( 61.45%) -0.7839* H 8 s(100.00%) -1.0000 -0.0009 14. (0.00706) BD*( 1) C 2- H 3 ( 38.55%) 0.6209* C 2 s( 23.86%)p 3.19( 76.05%)d 0.00( 0.09%) 0.0000 -0.4885 -0.0043 -0.0005 0.0000 0.0000 -0.8160 0.0078 0.3075 0.0087 0.0000 0.0000 0.0165 0.0225 0.0091 ( 61.45%) -0.7839* H 3 s(100.00%) -1.0000 -0.0009 15. (0.00706) BD*( 1) C 2- H 4 ( 38.55%) 0.6209* C 2 s( 23.86%)p 3.19( 76.05%)d 0.00( 0.09%) 0.0000 -0.4885 -0.0043 -0.0005 -0.7067 0.0068 0.4080 -0.0039 0.3075 0.0087 0.0195 0.0143 -0.0083 -0.0112 0.0091 ( 61.45%) -0.7839* H 4 s(100.00%) -1.0000 -0.0009 16. (0.00706) BD*( 1) C 2- H 5 ( 38.55%) 0.6209* C 2 s( 23.86%)p 3.19( 76.05%)d 0.00( 0.09%) 0.0000 -0.4885 -0.0043 -0.0005 0.7067 -0.0068 0.4080 -0.0039 0.3075 0.0087 -0.0195 -0.0143 -0.0083 -0.0112 0.0091 ( 61.45%) -0.7839* H 5 s(100.00%) -1.0000 -0.0009 17. (0.00116) RY ( 1) C 1 s( 0.00%)p 1.00( 76.94%)d 0.30( 23.06%) 0.0000 0.0000 0.0000 0.0000 0.0220 0.8769 0.0000 0.0000 0.0000 0.0000 -0.1634 -0.4516 0.0000 0.0000 0.0000 18. (0.00116) RY ( 2) C 1 s( 0.00%)p 1.00( 76.94%)d 0.30( 23.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0220 0.8769 0.0000 0.0000 0.0000 0.0000 -0.4516 -0.1634 0.0000 19. (0.00015) RY ( 3) C 1 s( 38.27%)p 1.50( 57.40%)d 0.11( 4.33%) 0.0000 0.0057 0.4892 -0.3786 0.0000 0.0000 0.0000 0.0000 0.0121 -0.7575 0.0000 0.0000 0.0000 0.0000 0.2080 20. (0.00000) RY ( 4) C 1 s( 62.24%)p 0.60( 37.07%)d 0.01( 0.69%) 21. (0.00000) RY ( 5) C 1 s( 94.60%)p 0.00( 0.22%)d 0.05( 5.18%) 22. (0.00000) RY ( 6) C 1 s( 0.00%)p 1.00( 3.44%)d28.06( 96.56%) 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( 2.18%)d44.82( 97.82%) 26. (0.00000) RY (10) C 1 s( 4.86%)p 1.11( 5.41%)d18.45( 89.73%) 27. (0.00116) RY ( 1) C 2 s( 0.00%)p 1.00( 76.94%)d 0.30( 23.06%) 0.0000 0.0000 0.0000 0.0000 0.0220 0.8769 0.0000 0.0000 0.0000 0.0000 0.1634 0.4516 0.0000 0.0000 0.0000 28. (0.00116) RY ( 2) C 2 s( 0.00%)p 1.00( 76.94%)d 0.30( 23.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0220 0.8769 0.0000 0.0000 0.0000 0.0000 0.4516 0.1634 0.0000 29. (0.00015) RY ( 3) C 2 s( 38.27%)p 1.50( 57.40%)d 0.11( 4.33%) 0.0000 0.0057 0.4892 -0.3786 0.0000 0.0000 0.0000 0.0000 -0.0121 0.7575 0.0000 0.0000 0.0000 0.0000 0.2080 30. (0.00000) RY ( 4) C 2 s( 62.24%)p 0.60( 37.07%)d 0.01( 0.69%) 31. (0.00000) RY ( 5) C 2 s( 94.60%)p 0.00( 0.22%)d 0.05( 5.18%) 32. (0.00000) RY ( 6) C 2 s( 0.00%)p 1.00( 3.44%)d28.06( 96.56%) 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( 2.18%)d44.82( 97.82%) 36. (0.00000) RY (10) C 2 s( 4.86%)p 1.11( 5.41%)d18.45( 89.73%) 37. (0.00094) RY ( 1) H 3 s(100.00%) -0.0009 1.0000 38. (0.00094) RY ( 1) H 4 s(100.00%) -0.0009 1.0000 39. (0.00094) RY ( 1) H 5 s(100.00%) -0.0009 1.0000 40. (0.00094) RY ( 1) H 6 s(100.00%) -0.0009 1.0000 41. (0.00094) RY ( 1) H 7 s(100.00%) -0.0009 1.0000 42. (0.00094) 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 2.52 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 2.52 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 2.52 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 2.52 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 2.52 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 2.52 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 1.99999 -10.17223 2. CR ( 1) C 2 1.99999 -10.17223 3. BD ( 1) C 1- C 2 1.99744 -0.50625 4. BD ( 1) C 1- H 6 1.99145 -0.45550 14(v),28(v) 5. BD ( 1) C 1- H 7 1.99145 -0.45550 16(v),27(v) 6. BD ( 1) C 1- H 8 1.99145 -0.45550 15(v),27(v) 7. BD ( 1) C 2- H 3 1.99145 -0.45550 11(v),18(v) 8. BD ( 1) C 2- H 4 1.99145 -0.45550 13(v),17(v) 9. BD ( 1) C 2- H 5 1.99145 -0.45550 12(v),17(v) ------ non-Lewis ---------------------------------- 10. BD*( 1) C 1- C 2 0.00097 0.39830 11. BD*( 1) C 1- H 6 0.00706 0.46342 12. BD*( 1) C 1- H 7 0.00706 0.46342 13. BD*( 1) C 1- H 8 0.00706 0.46342 14. BD*( 1) C 2- H 3 0.00706 0.46342 15. BD*( 1) C 2- H 4 0.00706 0.46342 16. BD*( 1) C 2- H 5 0.00706 0.46342 17. RY ( 1) C 1 0.00116 1.01171 18. RY ( 2) C 1 0.00116 1.01171 19. RY ( 3) C 1 0.00015 1.24046 20. RY ( 4) C 1 0.00000 1.28109 21. RY ( 5) C 1 0.00000 3.54092 22. RY ( 6) C 1 0.00000 1.93355 23. RY ( 7) C 1 0.00000 1.64731 24. RY ( 8) C 1 0.00000 1.65055 25. RY ( 9) C 1 0.00000 1.93030 26. RY (10) C 1 0.00000 2.17494 27. RY ( 1) C 2 0.00116 1.01171 28. RY ( 2) C 2 0.00116 1.01171 29. RY ( 3) C 2 0.00015 1.24046 30. RY ( 4) C 2 0.00000 1.28109 31. RY ( 5) C 2 0.00000 3.54092 32. RY ( 6) C 2 0.00000 1.93355 33. RY ( 7) C 2 0.00000 1.64731 34. RY ( 8) C 2 0.00000 1.65055 35. RY ( 9) C 2 0.00000 1.93030 36. RY (10) C 2 0.00000 2.17494 37. RY ( 1) H 3 0.00094 0.65922 38. RY ( 1) H 4 0.00094 0.65922 39. RY ( 1) H 5 0.00094 0.65922 40. RY ( 1) H 6 0.00094 0.65922 41. RY ( 1) H 7 0.00094 0.65922 42. RY ( 1) H 8 0.00094 0.65922 ------------------------------- Total Lewis 17.94613 ( 99.7007%) Valence non-Lewis 0.04333 ( 0.2407%) Rydberg non-Lewis 0.01054 ( 0.0586%) ------------------------------- 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*=0.05387, f(w)=0.81897 converged after 2 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.05387 0.00424 0.81897 0.86228 0.86228 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 0.7650 0.7650 0.7650 i --- 0.0233 0.0000 0.0000 0.0000 0.2272 0.2272 0.2272 2. C t 1.0234 0.0000 0.9922 0.9922 0.9922 0.0000 0.0000 0.0000 c 1.0001 --- 0.7650 0.7650 0.7650 0.0000 0.0000 0.0000 i 0.0233 --- 0.2272 0.2272 0.2272 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 0.7650 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2272 --- 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 0.7650 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2272 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 0.7650 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.2272 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 0.7650 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.2272 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 0.7650 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.2272 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 0.7650 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.2272 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 3.2951 0.7049 2. C 4.0000 3.2951 0.7049 3. H 0.9922 0.7650 0.2272 4. H 0.9922 0.7650 0.2272 5. H 0.9922 0.7650 0.2272 6. H 0.9922 0.7650 0.2272 7. H 0.9922 0.7650 0.2272 8. H 0.9922 0.7650 0.2272 $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 1347352 words (10.28 MB) Maximum scratch memory used by G09NBO was 17374 words (0.13 MB) Read Unf file /scratch/webmo-13362/254390/Gau-14210.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C2H6 staggered 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-0-2\SP\RB3LYP\6-31G(d)\C2H6\BESSELMAN\14-Apr-2018\0\\ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\C2 H6 staggered ethane\\0,1\C\C,1,1.530542\H,2,1.096163594,1,111.3507373\ H,2,1.096163431,1,111.3507406,3,119.9999733,0\H,2,1.096163431,1,111.35 07406,3,-119.9999733,0\H,1,1.096163594,2,111.3507373,3,180.,0\H,1,1.09 6163431,2,111.3507406,3,-60.00002673,0\H,1,1.096163431,2,111.3507406,3 ,60.00002673,0\\Version=EM64L-G09RevD.01\State=1-AG\HF=-79.8304175\RMS D=9.027e-09\Dipole=0.,0.,0.\Quadrupole=0.1280425,0.1280425,-0.2560851, 0.,0.,0.\PG=S06 [C3(C1.C1),X(H6)]\\@ "THE TIME HAS COME", THE WALRUS SAID, "TO TALK OF MANY THINGS, OF SHOES AND SHIPS AND SEALING WAX, OF CABBAGES AND KINGS, AND WHY THE SEA IS BOILING HOT, AND WHETHER PIGS HAVE WINGS." Job cpu time: 0 days 0 hours 0 minutes 18.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 14 07:50:28 2018.