Entering Link 1 = C:\G03W\l1.exe PID= 3820. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 03, Revision B.05, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************** Gaussian 03: x86-Win32-G03RevB.05 8-Nov-2003 15-May-2009 ********************************************** %chk=C:/Ziegler/ethane.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. Default route: MaxDisk=2000MB --------------------------------------- # hf geom=connectivity pop=full gfprint --------------------------------------- 1/38=1,57=2/1; 2/17=6,18=5,40=1/2; 3/11=9,16=1,24=100,25=1,30=1/1,2,3; 4//1; 5/5=2,32=1,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ------ ethane ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 1 B4 4 A3 3 D2 0 H 4 B5 1 A4 3 D3 0 H 4 B6 1 A5 3 D4 0 H 4 B7 1 A6 3 D5 0 Variables: B1 1.09391 B2 1.09362 B3 1.51202 B4 1.09472 B5 1.09471 B6 1.09368 B7 1.09391 A1 108.37979 A2 110.59918 A3 110.52587 A4 110.52688 A5 110.59811 A6 110.58454 D1 121.37557 D2 -119.9805 D3 -60.0273 D4 179.99104 D5 59.92832 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.093911 3 1 0 1.037831 0.000000 -0.344834 4 6 0 -0.737186 1.208384 -0.531565 5 1 0 -0.477424 -0.923004 -0.344299 6 1 0 -0.259862 2.131388 -0.187166 7 1 0 -1.775116 1.208283 -0.186831 8 1 0 -0.737087 1.208484 -1.625476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093911 0.000000 3 H 1.093619 1.774001 0.000000 4 C 1.512017 2.155413 2.155399 0.000000 5 H 1.094720 1.774350 1.774242 2.155310 0.000000 6 H 2.155313 2.500300 2.500336 1.094708 3.066160 7 H 2.155433 2.500257 3.065547 1.093682 2.500237 8 H 2.155436 3.065745 2.500162 1.093911 2.500416 6 7 8 6 H 0.000000 7 H 1.774293 0.000000 8 H 1.774325 1.774036 0.000000 Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.756011 0.000227 0.000086 2 1 0 -1.140499 0.601681 -0.828807 3 1 0 -1.140553 0.416349 0.935486 4 6 0 0.756006 -0.000220 -0.000079 5 1 0 -1.140167 -1.019258 -0.107091 6 1 0 1.140175 1.019261 0.106957 7 1 0 1.140550 -0.416515 -0.935474 8 1 0 1.140525 -0.601556 0.828886 --------------------------------------------------------------------- Rotational constants (GHZ): 79.6513185 20.4167006 20.4155567 Standard basis: STO-3G (5D, 7F) AO basis set: Atom C1 Shell 1 S 3 bf 1 - 1 -1.428654240704 0.000429028750 0.000161984850 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.428654240704 0.000429028750 0.000161984850 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom H2 Shell 3 S 3 bf 6 - 6 -2.155229942637 1.137011658162 -1.566219107106 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom H3 Shell 4 S 3 bf 7 - 7 -2.155331955889 0.786785422852 1.767811813578 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom C4 Shell 5 S 3 bf 8 - 8 1.428644072855 -0.000416681804 -0.000148383179 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 Atom C4 Shell 6 SP 3 bf 9 - 12 1.428644072855 -0.000416681804 -0.000148383179 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom H5 Shell 7 S 3 bf 13 - 13 -2.154602785218 -1.926118974575 -0.202372360049 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom H6 Shell 8 S 3 bf 14 - 14 2.154618494167 1.926124201720 0.202120065081 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom H7 Shell 9 S 3 bf 15 - 15 2.155327188442 -0.787100206551 -1.767788921223 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom H8 Shell 10 S 3 bf 16 - 16 2.155280008226 -1.136776183287 1.566366899690 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 There are 16 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 16 basis functions, 48 primitive gaussians, 16 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.4271393706 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 16 RedAO= T NBF= 16 NBsUse= 16 1.00D-06 NBFU= 16 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Warning! Cutoffs for single-point calculations used. Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 430409. SCF Done: E(RHF) = -78.3053034794 A.U. after 4 cycles Convg = 0.6261D-04 -V/T = 2.0082 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.03577 -11.03551 -0.98497 -0.80524 -0.57306 Alpha occ. eigenvalues -- -0.57276 -0.47553 -0.45512 -0.45472 Alpha virt. eigenvalues -- 0.64544 0.64611 0.70997 0.72491 0.77555 Alpha virt. eigenvalues -- 0.78493 0.78599 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -11.03577 -11.03551 -0.98497 -0.80524 -0.57306 1 1 C 1S -0.69991 0.70290 -0.16624 0.14499 0.00002 2 2S -0.03089 0.02264 0.45491 -0.43908 -0.00012 3 2PX -0.00302 -0.00313 0.06696 0.14993 0.00002 4 2PY 0.00000 0.00000 0.00005 -0.00024 0.00736 5 2PZ 0.00000 0.00000 0.00002 -0.00009 0.40116 6 2 H 1S 0.00494 -0.00487 0.10920 -0.17014 -0.24849 7 3 H 1S 0.00494 -0.00487 0.10925 -0.17027 0.28653 8 4 C 1S 0.70220 0.70061 -0.16624 -0.14500 -0.00002 9 2S 0.03096 0.02254 0.45489 0.43910 0.00010 10 2PX -0.00301 0.00314 -0.06696 0.14993 0.00007 11 2PY 0.00000 0.00000 -0.00005 -0.00024 0.00735 12 2PZ 0.00000 0.00000 -0.00001 -0.00008 0.40110 13 5 H 1S 0.00493 -0.00487 0.10905 -0.16976 -0.03825 14 6 H 1S -0.00495 -0.00485 0.10905 0.16977 0.03820 15 7 H 1S -0.00496 -0.00486 0.10924 0.17025 -0.28646 16 8 H 1S -0.00495 -0.00486 0.10919 0.17015 0.24849 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--V EIGENVALUES -- -0.57276 -0.47553 -0.45512 -0.45472 0.64544 1 1 C 1S 0.00006 -0.02020 0.00007 -0.00021 -0.00001 2 2S -0.00029 0.08140 -0.00024 0.00074 0.00024 3 2PX 0.00010 0.53912 -0.00174 0.00505 0.00549 4 2PY 0.40118 -0.00376 -0.00488 0.40583 0.71340 5 2PZ -0.00736 -0.00123 -0.40579 -0.00489 -0.01333 6 2 H 1S 0.18731 -0.14854 0.31525 0.23303 -0.42883 7 3 H 1S 0.12119 -0.14994 -0.35989 0.15387 -0.27664 8 4 C 1S -0.00006 -0.02020 0.00007 -0.00021 0.00004 9 2S 0.00028 0.08140 -0.00026 0.00075 -0.00042 10 2PX 0.00011 -0.53912 0.00174 -0.00504 0.00540 11 2PY 0.40118 0.00377 0.00488 -0.40583 0.71338 12 2PZ -0.00736 0.00127 0.40584 0.00489 -0.01322 13 5 H 1S -0.30911 -0.14358 0.04619 -0.39139 0.71092 14 6 H 1S 0.30911 -0.14357 0.04614 -0.39139 -0.71081 15 7 H 1S -0.12122 -0.14998 -0.35992 0.15393 0.27690 16 8 H 1S -0.18728 -0.14853 0.31531 0.23299 0.42878 11 12 13 14 15 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.64611 0.70997 0.72491 0.77555 0.78493 1 1 C 1S 0.00004 -0.06215 -0.14900 -0.19453 0.00123 2 2S -0.00019 0.35763 0.95561 1.22801 -0.00835 3 2PX 0.00200 1.01601 -0.43812 0.00545 0.00338 4 2PY 0.01328 -0.00422 -0.00594 0.00048 -0.85336 5 2PZ 0.71373 -0.00130 -0.00189 -0.00075 0.01169 6 2 H 1S 0.57125 0.16772 -0.51555 -0.51833 0.41233 7 3 H 1S -0.65757 0.16923 -0.51405 -0.51755 0.27297 8 4 C 1S 0.00002 0.06217 -0.14906 0.19448 0.00091 9 2S -0.00019 -0.35778 0.95601 -1.22764 -0.00632 10 2PX 0.00183 1.01595 0.43826 0.00560 -0.00330 11 2PY 0.01327 -0.00429 0.00610 0.00193 0.85338 12 2PZ 0.71394 -0.00153 0.00220 0.00171 -0.01169 13 5 H 1S 0.08864 0.16191 -0.52141 -0.51635 -0.67257 14 6 H 1S -0.08833 -0.16176 -0.52184 0.51481 -0.67348 15 7 H 1S 0.65788 -0.16933 -0.51389 0.51959 0.27219 16 8 H 1S -0.57123 -0.16754 -0.51594 0.51722 0.41138 16 (A)--V EIGENVALUES -- 0.78599 1 1 C 1S -0.00066 2 2S 0.00438 3 2PX -0.00131 4 2PY 0.01174 5 2PZ 0.85405 6 2 H 1S 0.54432 7 3 H 1S -0.62919 8 4 C 1S -0.00011 9 2S 0.00086 10 2PX 0.00104 11 2PY -0.01163 12 2PZ -0.85384 13 5 H 1S 0.07845 14 6 H 1S 0.07978 15 7 H 1S -0.62734 16 8 H 1S 0.54584 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.06602 2 2S -0.20680 0.81565 3 2PX -0.00074 0.01707 0.63533 4 2PY -0.00005 0.00001 0.00007 0.65147 5 2PZ -0.00002 0.00000 0.00002 0.00000 0.65135 6 2 H 1S -0.09345 0.22419 -0.19527 0.33390 -0.45986 7 3 H 1S -0.09349 0.22425 -0.19526 0.23107 0.51908 8 4 C 1S 0.01600 -0.03886 -0.09614 -0.00001 0.00000 9 2S -0.03886 0.04062 0.28003 0.00006 0.00002 10 2PX 0.09614 -0.28003 -0.54537 -0.00005 -0.00001 11 2PY 0.00001 -0.00006 -0.00005 -0.00747 0.00000 12 2PZ 0.00000 -0.00001 0.00000 0.00000 -0.00751 13 5 H 1S -0.09330 0.22398 -0.19528 -0.56553 -0.05941 14 6 H 1S 0.01909 -0.07395 -0.09328 -0.06853 -0.00718 15 7 H 1S 0.01908 -0.07391 -0.09320 0.02802 0.06289 16 8 H 1S 0.01908 -0.07392 -0.09321 0.04047 -0.05572 6 7 8 9 10 6 2 H 1S 0.62700 7 3 H 1S -0.12576 0.62687 8 4 C 1S 0.01908 0.01908 2.06602 9 2S -0.07392 -0.07391 -0.20681 0.81566 10 2PX 0.09321 0.09320 0.00074 -0.01707 0.63532 11 2PY -0.04048 -0.02801 0.00005 -0.00002 0.00007 12 2PZ 0.05571 -0.06290 0.00002 -0.00001 0.00002 13 5 H 1S -0.12574 -0.12575 0.01909 -0.07395 0.09328 14 6 H 1S -0.04781 -0.04778 -0.09330 0.22398 0.19529 15 7 H 1S -0.04776 0.12376 -0.09349 0.22425 0.19526 16 8 H 1S 0.12381 -0.04778 -0.09345 0.22419 0.19528 11 12 13 14 15 11 2PY 0.65146 12 2PZ 0.00000 0.65135 13 5 H 1S 0.06853 0.00719 0.62740 14 6 H 1S 0.56553 0.05932 0.12398 0.62740 15 7 H 1S -0.23115 -0.51906 -0.04781 -0.12574 0.62689 16 8 H 1S -0.33385 0.45990 -0.04778 -0.12575 -0.12576 16 16 8 H 1S 0.62701 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.06602 2 2S -0.05136 0.81565 3 2PX 0.00000 0.00000 0.63533 4 2PY 0.00000 0.00000 0.00000 0.65147 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.65135 6 2 H 1S -0.00577 0.10952 0.03198 0.08554 0.16235 7 3 H 1S -0.00577 0.10958 0.03200 0.04098 0.20691 8 4 C 1S 0.00000 -0.00111 -0.00458 0.00000 0.00000 9 2S -0.00111 0.01264 0.09710 0.00000 0.00000 10 2PX -0.00458 0.09710 0.17348 0.00000 0.00000 11 2PY 0.00000 0.00000 0.00000 -0.00129 0.00000 12 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00130 13 5 H 1S -0.00575 0.10931 0.03191 0.24524 0.00271 14 6 H 1S 0.00010 -0.00720 -0.01031 -0.00407 -0.00004 15 7 H 1S 0.00010 -0.00720 -0.01030 -0.00068 -0.00343 16 8 H 1S 0.00010 -0.00720 -0.01030 -0.00142 -0.00269 6 7 8 9 10 6 2 H 1S 0.62700 7 3 H 1S -0.02148 0.62687 8 4 C 1S 0.00010 0.00010 2.06602 9 2S -0.00720 -0.00720 -0.05136 0.81566 10 2PX -0.01030 -0.01030 0.00000 0.00000 0.63532 11 2PY -0.00142 -0.00068 0.00000 0.00000 0.00000 12 2PZ -0.00269 -0.00343 0.00000 0.00000 0.00000 13 5 H 1S -0.02147 -0.02147 0.00010 -0.00720 -0.01031 14 6 H 1S -0.00237 -0.00236 -0.00575 0.10931 0.03191 15 7 H 1S -0.00236 0.00197 -0.00577 0.10958 0.03199 16 8 H 1S 0.00197 -0.00237 -0.00577 0.10952 0.03198 11 12 13 14 15 11 2PY 0.65146 12 2PZ 0.00000 0.65135 13 5 H 1S -0.00407 -0.00004 0.62740 14 6 H 1S 0.24525 0.00270 0.00197 0.62740 15 7 H 1S 0.04100 0.20688 -0.00237 -0.02147 0.62689 16 8 H 1S 0.08551 0.16238 -0.00236 -0.02147 -0.02148 16 16 8 H 1S 0.62701 Gross orbital populations: 1 1 1 C 1S 1.99199 2 2S 1.17974 3 2PX 0.96631 4 2PY 1.01576 5 2PZ 1.01585 6 2 H 1S 0.94341 7 3 H 1S 0.94334 8 4 C 1S 1.99199 9 2S 1.17974 10 2PX 0.96630 11 2PY 1.01575 12 2PZ 1.01584 13 5 H 1S 0.94360 14 6 H 1S 0.94360 15 7 H 1S 0.94336 16 8 H 1S 0.94341 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.717087 0.383623 0.383691 0.366346 0.383423 -0.021520 2 H 0.383623 0.627005 -0.021484 -0.021502 -0.021469 -0.002366 3 H 0.383691 -0.021484 0.626874 -0.021499 -0.021474 -0.002364 4 C 0.366346 -0.021502 -0.021499 4.717085 -0.021519 0.383425 5 H 0.383423 -0.021469 -0.021474 -0.021519 0.627401 0.001967 6 H -0.021520 -0.002366 -0.002364 0.383425 0.001967 0.627399 7 H -0.021499 -0.002364 0.001966 0.383679 -0.002366 -0.021472 8 H -0.021501 0.001966 -0.002365 0.383622 -0.002364 -0.021471 7 8 1 C -0.021499 -0.021501 2 H -0.002364 0.001966 3 H 0.001966 -0.002365 4 C 0.383679 0.383622 5 H -0.002366 -0.002364 6 H -0.021472 -0.021471 7 H 0.626895 -0.021483 8 H -0.021483 0.627009 Mulliken atomic charges: 1 1 C -0.169650 2 H 0.056592 3 H 0.056656 4 C -0.169635 5 H 0.056402 6 H 0.056402 7 H 0.056644 8 H 0.056589 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 106.4840 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= -14.5413 YY= -14.0108 ZZ= -14.0097 XY= -0.0010 XZ= -0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3540 YY= 0.1765 ZZ= 0.1775 XY= -0.0010 XZ= -0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0001 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0001 YYZ= -0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -83.6523 YYYY= -25.1616 ZZZZ= -25.1550 XXXY= -0.0034 XXXZ= -0.0009 YYYX= 1.0947 YYYZ= 0.0008 ZZZX= -0.3543 ZZZY= -0.0007 XXYY= -17.0388 XXZZ= -17.0343 YYZZ= -8.3875 XXYZ= 0.0000 YYXZ= 0.3549 ZZXY= -1.0933 N-N= 4.242713937064D+01 E-N=-2.663464511788D+02 KE= 7.766710321700D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -11.03577 15.61491 2 (A)--O -11.03551 15.64666 3 (A)--O -0.98497 1.24231 4 (A)--O -0.80524 1.21872 5 (A)--O -0.57306 0.89362 6 (A)--O -0.57276 0.89350 7 (A)--O -0.47553 1.20644 8 (A)--O -0.45512 1.05876 9 (A)--O -0.45472 1.05864 10 (A)--V 0.64544 1.97955 11 (A)--V 0.64611 1.98053 12 (A)--V 0.70997 2.66872 13 (A)--V 0.72491 2.50170 14 (A)--V 0.77555 2.94374 15 (A)--V 0.78493 2.31077 16 (A)--V 0.78599 2.31245 Total kinetic energy from orbitals= 7.766710321700D+01 1|1|UNPC-UNK|SP|RHF|STO-3G|C2H6|PCUSER|15-May-2009|0||# HF GEOM=CONNEC TIVITY POP=FULL GFPRINT||ethane||0,1|C|H,1,1.0939108|H,1,1.09361903,2, 108.3797935|C,1,1.51201722,3,110.59917803,2,121.37556941,0|H,1,1.09472 027,4,110.52586726,3,-119.98049524,0|H,4,1.0947078,1,110.52687782,3,-6 0.02730326,0|H,4,1.09368171,1,110.59810661,3,179.99103602,0|H,4,1.0939 109,1,110.58453951,3,59.92831552,0||Version=x86-Win32-G03RevB.05|State =1-A|HF=-78.3053035|RMSD=6.261e-005|Dipole=0.000005,-0.0000018,-0.0000 007|PG=C01 [X(C2H6)]||@ THERE ONCE WAS A GIRL NAMED IRENE, WHO LIVED ON DISTILLED KEROSENE, BUT SHE STARTED ABSORBIN' A NEW HYDROCARBON, AND SINCE THEN HAS NEVER BENZENE. Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Fri May 15 13:14:25 2009.