Entering Gaussian System, Link 0=/usr/local/g98/g98 Initial command: /usr/local/g98/l1.exe /scratch/allaccess/Gau-56780.inp -scrdir=/scratch/allaccess/ Entering Link 1 = /usr/local/g98/l1.exe PID= 56785. Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 98 program. It is based on the Gaussian 94(TM) 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 98, Revision A.11.2, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, N. Rega, P. Salvador, J. J. Dannenberg, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, 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, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2001. *************************************************** Gaussian 98: DEC-AXP-OSF/1-G98RevA.11.2 4-Jan-2002 5-Feb-2003 *************************************************** --------------------- # rhf/sto-3g pop=full --------------------- 1/38=1/1; 2/17=6,18=5,40=1/2; 3/11=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,32=1,38=4/2; 6/7=3,28=1/1; 99/5=1,9=1/99; --- lip --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 H 2 B4 1 A3 4 D2 0 C 2 B5 1 A4 4 D3 0 H 6 B6 2 A5 1 D4 0 H 6 B7 2 A6 1 D5 0 H 6 B8 2 A7 1 D6 0 Variables: B1 1.32592 B2 1.09827 B3 1.09826 B4 1.09826 B5 1.54 B6 1.07 B7 1.07 B8 1.07 A1 122.71594 A2 122.71798 A3 122.71798 A4 122.71594 A5 109.4712 A6 109.4712 A7 109.47123 D1 179.99864 D2 -179.99975 D3 -0.00019 D4 -60.00918 D5 59.99083 D6 179.99083 3 tetrahedral angles replaced. ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.325916( 1) 3 3 H 1 1.098267( 2) 2 122.716( 9) 4 4 H 1 1.098263( 3) 2 122.718( 10) 3 179.999( 16) 0 5 5 H 2 1.098263( 4) 1 122.718( 11) 4 -180.000( 17) 0 6 6 C 2 1.540000( 5) 1 122.716( 12) 4 0.000( 18) 0 7 7 H 6 1.070000( 6) 2 109.471( 13) 1 -60.009( 19) 0 8 8 H 6 1.070000( 7) 2 109.471( 14) 1 59.991( 20) 0 9 9 H 6 1.070000( 8) 2 109.471( 15) 1 179.991( 21) 0 ------------------------------------------------------------------------ Z-Matrix 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 1.325916 3 1 0 0.924038 0.000000 -0.593585 4 1 0 -0.924014 -0.000022 -0.593616 5 1 0 0.924014 0.000026 1.919532 6 6 0 -1.295695 -0.000027 2.158247 7 1 0 -1.868339 0.873694 1.926749 8 1 0 -1.868455 -0.873609 1.926514 9 1 0 -1.050547 -0.000183 3.199785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098267 2.130336 0.000000 4 H 1.098263 2.130353 1.848052 0.000000 5 H 2.130353 1.098263 2.513117 3.119474 0.000000 6 C 2.517311 1.540000 3.535505 2.776850 2.232508 7 H 2.822480 2.148263 3.861709 2.829730 2.925848 8 H 2.822370 2.148263 3.861620 2.829519 2.925947 9 H 3.367829 2.148263 4.276522 3.795511 2.353282 6 7 8 9 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 H 1.070000 1.747303 1.747303 0.000000 Interatomic angles: C2-C1-H3=122.7159 C2-C1-H4=122.718 H3-C1-H4=114.5661 C1-C2-H5=122.718 C1-C2-C6=122.7159 H5-C2-C6=114.5661 C2-C6-H7=109.4712 C2-C6-H8=109.4712 H7-C6-H8=109.4712 C2-C6-H9=109.4712 H7-C6-H9=109.4712 H8-C6-H9=109.4712 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 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 -1.269981 -0.226556 0.000003 2 6 0 -0.147918 0.479864 0.000000 3 1 0 -2.264613 0.239167 -0.000016 4 1 0 -1.280037 -1.324773 0.000002 5 1 0 -0.137863 1.578081 0.000005 6 6 0 1.246764 -0.173177 0.000000 7 1 0 1.355942 -0.781100 0.873732 8 1 0 1.355821 -0.781356 -0.873571 9 1 0 1.997561 0.589191 -0.000165 --------------------------------------------------------------------- Rotational constants (GHZ): 45.1699949 9.2986423 8.0910890 Isotopes: C-12,C-12,H-1,H-1,H-1,C-12,H-1,H-1,H-1 Standard basis: STO-3G (5D, 7F) There are 21 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 21 basis functions 63 primitive gaussians 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.5151793263 Hartrees. One-electron integrals computed using PRISM. NBasis= 21 RedAO= T NBF= 21 NBsUse= 21 1.00D-04 NBFU= 21 Projected INDO Guess. Warning! Cutoffs for single-point calculations used. Requested convergence on RMS density matrix=1.00D-04 within 64 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. Keep R1 integrals in memory in canonical form, NReq= 832869. SCF Done: E(RHF) = -115.655173459 A.U. after 5 cycles Convg = 0.3254D-04 -V/T = 2.0074 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.04043 -11.02513 -11.00748 -1.00851 -0.88825 Alpha occ. eigenvalues -- -0.71025 -0.59313 -0.54525 -0.53786 -0.48565 Alpha occ. eigenvalues -- -0.43127 -0.30896 Alpha virt. eigenvalues -- 0.32471 0.59213 0.65121 0.68736 0.74661 Alpha virt. eigenvalues -- 0.74856 0.77580 0.92069 1.03139 Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -11.04043 -11.02513 -11.00748 -1.00851 -0.88825 1 1 C 1S -0.00065 0.02454 0.99197 -0.13046 0.14550 2 2S 0.00024 -0.00701 0.03611 0.33960 -0.39913 3 2PX 0.00011 -0.00383 0.00145 0.08982 -0.02548 4 2PY -0.00012 -0.00244 0.00090 0.04808 -0.03734 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 C 1S -0.00969 0.99196 -0.02399 -0.16771 0.04893 7 2S -0.00598 0.03526 -0.00875 0.43933 -0.13414 8 2PX -0.00387 -0.00138 0.00389 -0.02407 0.20171 9 2PY 0.00183 -0.00072 0.00246 -0.06248 0.01991 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.00003 -0.00004 -0.00669 0.07169 -0.12604 12 4 H 1S -0.00016 -0.00008 -0.00669 0.07747 -0.10992 13 5 H 1S 0.00018 -0.00671 0.00028 0.09914 -0.03454 14 6 C 1S 0.99184 0.01068 0.00040 -0.13159 -0.16990 15 2S 0.03843 -0.00491 0.00041 0.36073 0.48721 16 2PX 0.00026 0.00376 -0.00007 -0.05415 0.05405 17 2PY -0.00012 -0.00167 0.00016 0.02030 -0.01070 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S -0.00719 -0.00020 -0.00008 0.08753 0.15152 20 8 H 1S -0.00719 -0.00020 -0.00008 0.08753 0.15152 21 9 H 1S -0.00720 -0.00003 -0.00011 0.08333 0.16352 6 7 8 9 10 O O O O O EIGENVALUES -- -0.71025 -0.59313 -0.54525 -0.53786 -0.48565 1 1 C 1S 0.10541 0.01903 0.00000 -0.00087 -0.02844 2 2S -0.32772 -0.07717 0.00000 -0.01541 0.07901 3 2PX 0.16011 0.35657 0.00000 0.00736 0.31490 4 2PY 0.16437 -0.10497 0.00005 0.41832 0.15725 5 2PZ 0.00000 0.00000 0.08949 -0.00001 0.00000 6 2 C 1S -0.13745 -0.03306 0.00000 0.00691 0.00156 7 2S 0.42860 0.10039 0.00000 -0.04231 -0.03276 8 2PX 0.05305 -0.01745 -0.00004 -0.31365 -0.28661 9 2PY 0.18363 -0.32520 0.00000 0.00003 -0.24057 10 2PZ 0.00000 0.00000 0.16323 -0.00002 0.00000 11 3 H 1S -0.17682 -0.31766 0.00002 0.14539 -0.16376 12 4 H 1S -0.23686 0.04950 -0.00004 -0.35938 -0.11507 13 5 H 1S 0.28745 -0.20714 0.00000 -0.02364 -0.24306 14 6 C 1S 0.04794 0.00983 0.00000 -0.00642 0.00278 15 2S -0.14764 -0.02875 0.00000 0.01843 -0.01114 16 2PX -0.12908 -0.25431 0.00001 0.11369 0.30850 17 2PY 0.13411 -0.20469 -0.00004 -0.35506 0.29780 18 2PZ 0.00000 0.00000 0.55567 -0.00006 0.00000 19 7 H 1S -0.11621 0.06216 0.39794 0.19358 -0.14130 20 8 H 1S -0.11622 0.06223 -0.39782 0.19373 -0.14140 21 9 H 1S -0.04951 -0.27885 -0.00009 -0.14933 0.40905 11 12 13 14 15 O O V V V EIGENVALUES -- -0.43127 -0.30896 0.32471 0.59213 0.65121 1 1 C 1S -0.00230 0.00000 0.00000 0.01127 0.00534 2 2S 0.00227 0.00001 -0.00001 -0.07309 -0.00575 3 2PX 0.20286 -0.00001 0.00001 0.31154 -0.08715 4 2PY -0.25185 0.00001 0.00000 -0.51949 -0.16302 5 2PZ 0.00001 0.64099 -0.79442 0.00001 0.00000 6 2 C 1S 0.01181 0.00000 0.00000 -0.00107 -0.17133 7 2S -0.05565 0.00000 0.00000 -0.01625 1.04383 8 2PX -0.28084 0.00000 0.00000 0.33639 0.47734 9 2PY 0.32280 0.00000 -0.00001 -0.60327 0.17638 10 2PZ 0.00001 0.60516 0.80240 -0.00001 0.00001 11 3 H 1S -0.31976 0.00000 0.00001 0.58536 0.02737 12 4 H 1S 0.29094 0.00000 0.00000 -0.52843 -0.13059 13 5 H 1S 0.33005 0.00000 0.00001 0.62989 -0.69798 14 6 C 1S 0.02646 0.00000 0.00000 0.05692 0.04872 15 2S -0.10953 0.00000 0.00000 -0.32595 -0.25426 16 2PX 0.35412 -0.00001 0.00000 0.30358 0.88290 17 2PY -0.23024 0.00000 0.00000 -0.45335 0.04870 18 2PZ 0.00000 -0.13394 0.07912 0.00001 -0.00003 19 7 H 1S 0.12783 -0.15283 -0.18702 -0.14902 0.08976 20 8 H 1S 0.12785 0.15280 0.18699 -0.14909 0.08984 21 9 H 1S 0.04264 0.00003 0.00003 0.29740 -0.52673 16 17 18 19 20 V V V V V EIGENVALUES -- 0.68736 0.74661 0.74856 0.77580 0.92069 1 1 C 1S -0.20988 0.01222 -0.00002 0.01054 -0.01525 2 2S 1.32689 -0.07926 0.00011 -0.08008 0.10895 3 2PX -0.29487 0.47017 -0.00048 0.30752 -0.34514 4 2PY -0.28965 -0.08328 0.00011 0.08639 0.87997 5 2PZ -0.00001 0.00014 0.11659 0.00000 -0.00001 6 2 C 1S 0.07524 0.06114 -0.00006 0.08381 0.02618 7 2S -0.44065 -0.41808 0.00041 -0.54578 -0.21534 8 2PX 0.15190 0.01427 0.00001 -0.11195 0.58050 9 2PY 0.04265 -0.06632 0.00007 -0.10131 -0.71454 10 2PZ 0.00001 -0.00026 -0.23768 0.00002 0.00000 11 3 H 1S -0.77857 0.43959 -0.00047 0.22954 -0.56518 12 4 H 1S -0.91688 -0.05453 0.00005 0.12522 0.61677 13 5 H 1S 0.21342 0.23490 -0.00023 0.36158 0.60484 14 6 C 1S -0.02223 0.09719 -0.00012 -0.20936 0.06879 15 2S 0.12961 -0.64396 0.00079 1.36057 -0.44755 16 2PX 0.00662 -0.01505 0.00008 0.41852 0.38480 17 2PY 0.19661 0.91567 -0.00094 0.27168 0.00000 18 2PZ -0.00002 0.00119 1.12948 -0.00010 -0.00002 19 7 H 1S 0.06770 0.75448 -0.86188 -0.46478 0.12834 20 8 H 1S 0.06773 0.75650 0.86005 -0.46483 0.12835 21 9 H 1S -0.22495 -0.34933 0.00042 -1.01819 -0.05890 21 V EIGENVALUES -- 1.03139 1 1 C 1S -0.10757 2 2S 0.84928 3 2PX 0.97787 4 2PY 0.52986 5 2PZ 0.00000 6 2 C 1S 0.09935 7 2S -0.79014 8 2PX 0.92043 9 2PY 0.74588 10 2PZ 0.00000 11 3 H 1S 0.16204 12 4 H 1S 0.07221 13 5 H 1S -0.24879 14 6 C 1S 0.00897 15 2S -0.05791 16 2PX -0.09522 17 2PY -0.32796 18 2PZ -0.00001 19 7 H 1S -0.10119 20 8 H 1S -0.10128 21 9 H 1S 0.21500 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.07017 2 2S -0.20997 0.79166 3 2PX 0.00031 -0.02802 0.60377 4 2PY 0.00039 -0.01816 -0.00866 0.60979 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.83775 6 2 C 1S 0.02871 -0.07333 -0.10202 -0.06259 0.00000 7 2S -0.07292 0.10380 0.25047 0.15423 0.00000 8 2PX 0.10130 -0.24604 -0.30911 -0.20735 0.00000 9 2PY 0.06548 -0.16486 -0.20588 -0.11708 0.00000 10 2PZ 0.00000 0.00001 0.00000 0.00000 0.80502 11 3 H 1S -0.10750 0.28193 -0.49461 0.25606 0.00000 12 4 H 1S -0.10770 0.28170 0.01922 -0.55602 0.00000 13 5 H 1S 0.02937 -0.09760 -0.05557 -0.11234 0.00000 14 6 C 1S -0.00485 0.01441 0.01991 -0.00438 0.00000 15 2S 0.01706 -0.04542 -0.07894 0.02290 0.00000 16 2PX -0.02636 0.09073 0.10444 0.01545 0.00000 17 2PY -0.00295 0.02302 -0.00990 0.00239 0.00000 18 2PZ 0.00000 0.00000 0.00000 0.00000 -0.07226 19 7 H 1S 0.00608 -0.02266 -0.01915 -0.00099 -0.12471 20 8 H 1S 0.00609 -0.02267 -0.01917 -0.00099 0.12469 21 9 H 1S -0.01863 0.07098 0.06465 0.02031 0.00002 6 7 8 9 10 6 2 C 1S 2.07069 7 2S -0.21645 0.82418 8 2PX -0.00033 0.04316 0.60762 9 2PY -0.00079 0.01158 -0.00155 0.61172 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.78573 11 3 H 1S 0.02741 -0.08441 0.12025 0.00003 0.00000 12 4 H 1S 0.02681 -0.08987 0.05301 0.10990 0.00000 13 5 H 1S -0.10859 0.28189 -0.01219 0.55657 0.00000 14 6 C 1S 0.01618 -0.04067 -0.07758 0.04026 0.00000 15 2S -0.04371 0.06447 0.22059 -0.12640 0.00000 16 2PX 0.09410 -0.29278 -0.42747 0.20711 0.00000 17 2PY -0.04393 0.13061 0.19744 -0.11253 0.00000 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.01930 19 7 H 1S 0.01830 -0.07216 -0.06980 0.06249 -0.05507 20 8 H 1S 0.01830 -0.07216 -0.06980 0.06250 0.05506 21 9 H 1S 0.02041 -0.08790 -0.09826 -0.01005 0.00001 11 12 13 14 15 11 3 H 1S 0.60688 12 4 H 1S -0.16165 0.60745 13 5 H 1S -0.08547 0.13126 0.61035 14 6 C 1S -0.01901 0.01427 0.02577 2.06636 15 2S 0.07842 -0.05855 -0.10278 -0.20518 0.80818 16 2PX -0.10862 0.06905 0.09504 -0.00190 -0.01394 17 2PY 0.03468 -0.02560 -0.11328 0.00089 0.00711 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S -0.00322 0.00919 0.05824 -0.09523 0.22326 20 8 H 1S -0.00321 0.00919 0.05827 -0.09523 0.22326 21 9 H 1S -0.03927 0.01081 -0.07136 -0.09555 0.22561 16 17 18 19 20 16 2PX 0.64140 17 2PY 0.00606 0.65635 18 2PZ 0.00000 0.00000 0.65342 19 7 H 1S 0.05266 -0.33682 0.48316 0.60706 20 8 H 1S 0.05259 -0.33696 -0.48307 -0.11958 0.60706 21 9 H 1S 0.41188 0.43080 -0.00009 -0.12150 -0.12150 21 21 9 H 1S 0.61077 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.07017 2 2S -0.05215 0.79166 3 2PX 0.00000 0.00000 0.60377 4 2PY 0.00000 0.00000 0.00000 0.60979 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.83775 6 2 C 1S 0.00000 -0.00328 -0.00641 -0.00247 0.00000 7 2S -0.00326 0.04181 0.08780 0.03404 0.00000 8 2PX -0.00636 0.08625 0.05117 0.05337 0.00000 9 2PY -0.00259 0.03638 0.05299 -0.00951 0.00000 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.19584 11 3 H 1S -0.00657 0.13702 0.20803 0.05043 0.00000 12 4 H 1S -0.00658 0.13691 -0.00008 0.25822 0.00000 13 5 H 1S 0.00017 -0.00994 -0.00386 -0.01243 0.00000 14 6 C 1S 0.00000 0.00002 0.00006 0.00000 0.00000 15 2S 0.00002 -0.00224 -0.00586 0.00004 0.00000 16 2PX 0.00008 -0.00674 -0.01072 -0.00004 0.00000 17 2PY 0.00000 -0.00004 0.00003 0.00005 0.00000 18 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00146 19 7 H 1S 0.00000 -0.00058 -0.00068 0.00001 -0.00147 20 8 H 1S 0.00000 -0.00058 -0.00068 0.00001 -0.00147 21 9 H 1S 0.00000 0.00051 0.00074 0.00006 0.00000 6 7 8 9 10 6 2 C 1S 2.07069 7 2S -0.05376 0.82418 8 2PX 0.00000 0.00000 0.60762 9 2PY 0.00000 0.00000 0.00000 0.61172 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.78573 11 3 H 1S 0.00016 -0.00860 -0.01561 0.00000 0.00000 12 4 H 1S 0.00016 -0.00916 -0.00368 -0.01216 0.00000 13 5 H 1S -0.00663 0.13700 -0.00005 0.25847 0.00000 14 6 C 1S 0.00000 -0.00108 -0.00313 -0.00076 0.00000 15 2S -0.00116 0.01925 0.06721 0.01803 0.00000 16 2PX -0.00380 0.08920 0.09750 0.03806 0.00000 17 2PY -0.00083 0.01863 0.03628 -0.00881 0.00000 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.00317 19 7 H 1S 0.00010 -0.00712 -0.00621 -0.00466 -0.00285 20 8 H 1S 0.00010 -0.00712 -0.00621 -0.00466 -0.00284 21 9 H 1S 0.00011 -0.00867 -0.01246 -0.00006 0.00000 11 12 13 14 15 11 3 H 1S 0.60688 12 4 H 1S -0.02460 0.60745 13 5 H 1S -0.00413 0.00186 0.61035 14 6 C 1S 0.00000 0.00001 0.00011 2.06636 15 2S 0.00037 -0.00165 -0.00868 -0.05096 0.80818 16 2PX 0.00086 -0.00262 -0.00654 0.00000 0.00000 17 2PY 0.00003 0.00044 -0.00986 0.00000 0.00000 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S -0.00001 0.00024 0.00124 -0.00621 0.11215 20 8 H 1S -0.00001 0.00024 0.00124 -0.00621 0.11215 21 9 H 1S -0.00003 0.00003 -0.00463 -0.00623 0.11333 16 17 18 19 20 16 2PX 0.64140 17 2PY 0.00000 0.65635 18 2PZ 0.00000 0.00000 0.65342 19 7 H 1S 0.00255 0.09072 0.18703 0.60706 20 8 H 1S 0.00254 0.09079 0.18696 -0.02128 0.60706 21 9 H 1S 0.13700 0.14550 0.00000 -0.02163 -0.02163 21 21 9 H 1S 0.61077 Gross orbital populations: 1 1 1 C 1S 1.99294 2 2S 1.15501 3 2PX 0.97631 4 2PY 0.98153 5 2PZ 1.02918 6 2 C 1S 1.99297 7 2S 1.15315 8 2PX 0.94568 9 2PY 0.97243 10 2PZ 0.97905 11 3 H 1S 0.94423 12 4 H 1S 0.94501 13 5 H 1S 0.94369 14 6 C 1S 1.99196 15 2S 1.18017 16 2PX 0.97874 17 2PY 1.01929 18 2PZ 1.02912 19 7 H 1S 0.92840 20 8 H 1S 0.92840 21 9 H 1S 0.93271 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.808837 0.605758 0.388914 0.388465 -0.026067 -0.026797 2 C 0.605758 4.792424 -0.024054 -0.024846 0.388790 0.367753 3 H 0.388914 -0.024054 0.606882 -0.024604 -0.004129 0.001267 4 H 0.388465 -0.024846 -0.024604 0.607446 0.001857 -0.003820 5 H -0.026067 0.388790 -0.004129 0.001857 0.610345 -0.024958 6 C -0.026797 0.367753 0.001267 -0.003820 -0.024958 4.723789 7 H -0.002720 -0.020726 -0.000008 0.000239 0.001242 0.386228 8 H -0.002721 -0.020726 -0.000008 0.000239 0.001243 0.386228 9 H 0.001312 -0.021085 -0.000034 0.000032 -0.004629 0.389599 7 8 9 1 C -0.002720 -0.002721 0.001312 2 C -0.020726 -0.020726 -0.021085 3 H -0.000008 -0.000008 -0.000034 4 H 0.000239 0.000239 0.000032 5 H 0.001242 0.001243 -0.004629 6 C 0.386228 0.386228 0.389599 7 H 0.607058 -0.021284 -0.021627 8 H -0.021284 0.607059 -0.021627 9 H -0.021627 -0.021627 0.610768 Total atomic charges: 1 1 C -0.134982 2 C -0.043287 3 H 0.055773 4 H 0.054992 5 H 0.056307 6 C -0.199289 7 H 0.071598 8 H 0.071597 9 H 0.067290 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.024217 2 C 0.013020 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.011197 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 194.7659 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.2302 Y= 0.0220 Z= 0.0000 Tot= 0.2313 Quadrupole moment (Debye-Ang): XX= -18.5348 YY= -18.0573 ZZ= -19.5370 XY= 0.1088 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= -1.4534 YYY= 0.3582 ZZZ= 0.0002 XYY= -0.0511 XXY= 0.7198 XXZ= -0.0001 XZZ= 0.9641 YZZ= -0.6098 YYZ= -0.0002 XYZ= -0.0001 Hexadecapole moment (Debye-Ang**3): XXXX= -169.8786 YYYY= -47.3542 ZZZZ= -22.4396 XXXY= -0.0344 XXXZ= -0.0001 YYYX= 1.1226 YYYZ= 0.0002 ZZZX= 0.0004 ZZZY= -0.0001 XXYY= -36.6175 XXZZ= -33.5847 YYZZ= -12.1590 XXYZ= -0.0003 YYXZ= -0.0002 ZZXY= -0.7909 N-N= 7.051517932627D+01 E-N=-4.099808754938D+02 KE= 1.148044291072D+02 1\1\GINC-LEINSTER\SP\RHF\STO-3G\C3H6\BURKE\05-Feb-2003\0\\# RHF/STO-3G POP=FULL\\lip\\0,1\C\C,1,1.325916\H,1,1.098267,2,122.715943\H,1,1.098 263,2,122.71798,3,179.998636,0\H,2,1.098263,1,122.71798,4,-179.999752, 0\C,2,1.54,1,122.715943,4,-0.000186,0\H,6,1.07,2,109.47122063,1,-60.00 9181,0\H,6,1.07,2,109.47122063,1,59.990833,0\H,6,1.07,2,109.47122063,1 ,179.990826,0\\Version=DEC-AXP-OSF/1-G98RevA.11.2\HF=-115.6551735\RMSD =3.254e-05\Dipole=-0.0409334,0.,0.0812523\PG=C01 [X(C3H6)]\\@ LET US PLACE AT THE END OF EVERY CHAPTER.....THE TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID NOT UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 1.9 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 98.