Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/96903/Gau-1453.inp" -scrdir="/scratch/webmo-13362/96903/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 1454. 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 24-Mar-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------- #N M062X/cc-pVTZ SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,24=10,25=1,30=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------------------------- 2. Diethyl Ether (C4H10O) ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 H 4 B9 3 A8 2 D7 0 H 2 B10 1 A9 3 D8 0 H 2 B11 1 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.51129 B2 1.4082 B3 1.4082 B4 1.51129 B5 1.08972 B6 1.08899 B7 1.08899 B8 1.0979 B9 1.0979 B10 1.0979 B11 1.0979 B12 1.08899 B13 1.08972 B14 1.08899 A1 108.61235 A2 112.72488 A3 108.61235 A4 110.48988 A5 110.19989 A6 110.19989 A7 109.77479 A8 109.77479 A9 110.70392 A10 110.70392 A11 110.19989 A12 110.48988 A13 110.19989 D1 180. D2 180. D3 180. D4 -59.84526 D5 59.84526 D6 -58.83485 D7 58.83485 D8 120.59225 D9 -120.59225 D10 59.84526 D11 180. D12 -59.84526 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 1.511290 3 8 0 1.334551 0.000000 1.960737 4 6 0 1.435541 0.000000 3.365311 5 6 0 2.898695 0.000000 3.743703 6 1 0 3.012413 0.000000 4.827472 7 1 0 3.391286 -0.883707 3.340808 8 1 0 3.391286 0.883707 3.340808 9 1 0 0.928892 0.884048 3.774143 10 1 0 0.928892 -0.884048 3.774143 11 1 0 -0.522663 0.884048 1.899440 12 1 0 -0.522663 -0.884048 1.899440 13 1 0 0.513396 -0.883707 -0.376026 14 1 0 -1.020776 0.000000 -0.381447 15 1 0 0.513396 0.883707 -0.376026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511290 0.000000 3 O 2.371817 1.408201 0.000000 4 C 3.658702 2.344818 1.408201 0.000000 5 C 4.734738 3.658702 2.371817 1.511290 0.000000 6 H 5.690265 4.480144 3.321655 2.150451 1.089718 7 H 4.841772 3.953339 2.629771 2.146270 1.088994 8 H 4.841772 3.953339 2.629771 2.146270 1.088994 9 H 3.986043 2.600939 2.057801 1.097897 2.159303 10 H 3.986043 2.600939 2.057801 1.097897 2.159303 11 H 2.159303 1.097897 2.057801 2.600939 3.986043 12 H 2.159303 1.097897 2.057801 2.600939 3.986043 13 H 1.088994 2.146270 2.629771 3.953339 4.841772 14 H 1.089718 2.150451 3.321655 4.480144 5.690265 15 H 1.088994 2.146270 2.629771 3.953339 4.841772 6 7 8 9 10 6 H 0.000000 7 H 1.770494 0.000000 8 H 1.770494 1.767414 0.000000 9 H 2.496418 3.062045 2.500232 0.000000 10 H 2.496418 2.500232 3.062045 1.768096 0.000000 11 H 4.674578 4.530066 4.170916 2.370976 2.957650 12 H 4.674578 4.170916 4.530066 2.957650 2.370976 13 H 5.839727 4.700756 5.022037 4.530066 4.170916 14 H 6.587826 5.839727 5.839727 4.674578 4.674578 15 H 5.839727 5.022037 4.700756 4.170916 4.530066 11 12 13 14 15 11 H 0.000000 12 H 1.768096 0.000000 13 H 3.062045 2.500232 0.000000 14 H 2.496418 2.496418 1.770494 0.000000 15 H 2.500232 3.062045 1.767414 1.770494 0.000000 Stoichiometry C4H10O Framework group C2V[C2(O),SGV(C4H2),X(H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.367369 0.408845 2 6 0 0.000000 1.172409 -0.516395 3 8 0 0.000000 0.000000 0.263660 4 6 0 0.000000 -1.172409 -0.516395 5 6 0 0.000000 -2.367369 0.408845 6 1 0 0.000000 -3.293913 -0.164742 7 1 0 0.883707 -2.350378 1.044991 8 1 0 -0.883707 -2.350378 1.044991 9 1 0 -0.884048 -1.185488 -1.167291 10 1 0 0.884048 -1.185488 -1.167291 11 1 0 -0.884048 1.185488 -1.167291 12 1 0 0.884048 1.185488 -1.167291 13 1 0 0.883707 2.350378 1.044991 14 1 0 0.000000 3.293913 -0.164742 15 1 0 -0.883707 2.350378 1.044991 --------------------------------------------------------------------- Rotational constants (GHZ): 18.2031189 2.2601987 2.1166373 Standard basis: CC-pVTZ (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 7 1.00 0.000000000000 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 S 6 1.00 0.000000000000 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 S 1 1.00 0.000000000000 0.9059000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1285000000D+00 0.1000000000D+01 P 3 1.00 0.000000000000 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 P 1 1.00 0.000000000000 0.3827000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1209000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1097000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3180000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.7610000000D+00 0.1000000000D+01 **** 2 0 S 7 1.00 0.000000000000 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 S 6 1.00 0.000000000000 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 S 1 1.00 0.000000000000 0.9059000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1285000000D+00 0.1000000000D+01 P 3 1.00 0.000000000000 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 P 1 1.00 0.000000000000 0.3827000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1209000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1097000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3180000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.7610000000D+00 0.1000000000D+01 **** 3 0 S 7 1.00 0.000000000000 0.1533000000D+05 0.5198089434D-03 0.2299000000D+04 0.4020256215D-02 0.5224000000D+03 0.2071282673D-01 0.1473000000D+03 0.8101055358D-01 0.4755000000D+02 0.2359629851D+00 0.1676000000D+02 0.4426534455D+00 0.6207000000D+01 0.3570644227D+00 S 6 1.00 0.000000000000 0.5224000000D+03 -0.4421150084D-04 0.1473000000D+03 -0.1225910413D-02 0.4755000000D+02 -0.1055177248D-01 0.1676000000D+02 -0.6744526326D-01 0.6207000000D+01 -0.1711986073D+00 0.6882000000D+00 0.1073298561D+01 S 1 1.00 0.000000000000 0.1752000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2384000000D+00 0.1000000000D+01 P 3 1.00 0.000000000000 0.3446000000D+02 0.4116348957D-01 0.7749000000D+01 0.2577628359D+00 0.2280000000D+01 0.8024192744D+00 P 1 1.00 0.000000000000 0.7156000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.2140000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.2314000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6450000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.1428000000D+01 0.1000000000D+01 **** 4 0 S 7 1.00 0.000000000000 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 S 6 1.00 0.000000000000 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 S 1 1.00 0.000000000000 0.9059000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1285000000D+00 0.1000000000D+01 P 3 1.00 0.000000000000 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 P 1 1.00 0.000000000000 0.3827000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1209000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1097000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3180000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.7610000000D+00 0.1000000000D+01 **** 5 0 S 7 1.00 0.000000000000 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 S 6 1.00 0.000000000000 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 S 1 1.00 0.000000000000 0.9059000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1285000000D+00 0.1000000000D+01 P 3 1.00 0.000000000000 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 P 1 1.00 0.000000000000 0.3827000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1209000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1097000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3180000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.7610000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 **** There are 105 symmetry adapted cartesian basis functions of A1 symmetry. There are 59 symmetry adapted cartesian basis functions of A2 symmetry. There are 64 symmetry adapted cartesian basis functions of B1 symmetry. There are 97 symmetry adapted cartesian basis functions of B2 symmetry. There are 91 symmetry adapted basis functions of A1 symmetry. There are 55 symmetry adapted basis functions of A2 symmetry. There are 59 symmetry adapted basis functions of B1 symmetry. There are 85 symmetry adapted basis functions of B2 symmetry. 290 basis functions, 430 primitive gaussians, 325 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.6201090856 Hartrees. NAtoms= 15 NActive= 15 NUniq= 6 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 290 RedAO= T EigKep= 7.84D-04 NBF= 91 55 59 85 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 91 55 59 85 ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (B1) (A2) (B1) (A1) (A2) (B2) (B1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (B2) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A2) (B2) (B1) (A1) (B1) (A2) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. 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(RM062X) = -233.633835375 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0059 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (B2) (A2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A2) (B2) (B2) (A1) (A1) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (B1) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (A1) (A2) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (A2) (B1) (B2) (A2) (A1) (B2) (A1) (A2) (B1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (B2) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B1) (A2) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.61905 -10.57894 -10.57892 -10.52238 -10.52238 Alpha occ. eigenvalues -- -1.15789 -0.87573 -0.82081 -0.70460 -0.69020 Alpha occ. eigenvalues -- -0.56867 -0.56757 -0.51044 -0.50293 -0.46108 Alpha occ. eigenvalues -- -0.44050 -0.43583 -0.41195 -0.40251 -0.38571 Alpha occ. eigenvalues -- -0.32722 Alpha virt. eigenvalues -- 0.07216 0.09040 0.10526 0.11649 0.14227 Alpha virt. eigenvalues -- 0.14431 0.15569 0.16488 0.16861 0.17056 Alpha virt. eigenvalues -- 0.17943 0.21733 0.24477 0.25630 0.27457 Alpha virt. eigenvalues -- 0.29803 0.32624 0.34369 0.34976 0.36052 Alpha virt. eigenvalues -- 0.39003 0.39952 0.40185 0.45412 0.46689 Alpha virt. eigenvalues -- 0.48485 0.49787 0.49868 0.50816 0.51291 Alpha virt. eigenvalues -- 0.51405 0.53030 0.53087 0.53803 0.53825 Alpha virt. eigenvalues -- 0.55328 0.56978 0.58699 0.62579 0.66207 Alpha virt. eigenvalues -- 0.67012 0.72012 0.75635 0.76781 0.81146 Alpha virt. eigenvalues -- 0.82223 0.82598 0.84942 0.90677 0.91445 Alpha virt. eigenvalues -- 0.92248 0.95131 0.99589 1.00728 1.01247 Alpha virt. eigenvalues -- 1.03993 1.05528 1.06923 1.08701 1.08990 Alpha virt. eigenvalues -- 1.10572 1.11596 1.12322 1.12702 1.13193 Alpha virt. eigenvalues -- 1.16337 1.16751 1.19562 1.20340 1.22712 Alpha virt. eigenvalues -- 1.23068 1.25327 1.27875 1.31082 1.32018 Alpha virt. eigenvalues -- 1.33774 1.34349 1.35171 1.36457 1.37258 Alpha virt. eigenvalues -- 1.40878 1.41621 1.43078 1.44883 1.47055 Alpha virt. eigenvalues -- 1.48081 1.51780 1.52536 1.57506 1.57951 Alpha virt. eigenvalues -- 1.61174 1.65015 1.78498 1.78567 1.98500 Alpha virt. eigenvalues -- 2.02737 2.06620 2.08938 2.20466 2.23506 Alpha virt. eigenvalues -- 2.25499 2.28918 2.32304 2.34809 2.34868 Alpha virt. eigenvalues -- 2.36622 2.40366 2.44699 2.47598 2.47836 Alpha virt. eigenvalues -- 2.51602 2.52359 2.56217 2.57539 2.63983 Alpha virt. eigenvalues -- 2.64995 2.68835 2.78493 2.79042 2.79636 Alpha virt. eigenvalues -- 2.80733 2.81991 2.83548 2.84292 2.87225 Alpha virt. eigenvalues -- 2.87740 2.90764 2.92912 2.94434 2.95595 Alpha virt. eigenvalues -- 2.99410 2.99994 3.01097 3.01532 3.03233 Alpha virt. eigenvalues -- 3.04631 3.07558 3.08703 3.09868 3.09969 Alpha virt. eigenvalues -- 3.10969 3.11565 3.11902 3.17996 3.18582 Alpha virt. eigenvalues -- 3.20105 3.22365 3.22550 3.24464 3.29845 Alpha virt. eigenvalues -- 3.30487 3.32625 3.33801 3.38017 3.38901 Alpha virt. eigenvalues -- 3.41577 3.41703 3.41976 3.43818 3.46899 Alpha virt. eigenvalues -- 3.47167 3.47789 3.49099 3.51200 3.52946 Alpha virt. eigenvalues -- 3.56717 3.60793 3.60825 3.62245 3.62846 Alpha virt. eigenvalues -- 3.69983 3.74810 3.75758 3.76511 3.77330 Alpha virt. eigenvalues -- 3.79111 3.79387 3.80114 3.82899 3.83305 Alpha virt. eigenvalues -- 3.84878 3.86380 3.93679 3.95305 3.96263 Alpha virt. eigenvalues -- 3.97276 4.01040 4.01193 4.02243 4.02424 Alpha virt. eigenvalues -- 4.03357 4.04091 4.04377 4.04715 4.09346 Alpha virt. eigenvalues -- 4.10587 4.12767 4.15267 4.15717 4.19046 Alpha virt. eigenvalues -- 4.19228 4.24265 4.28242 4.29051 4.30067 Alpha virt. eigenvalues -- 4.36846 4.37226 4.39918 4.41555 4.47412 Alpha virt. eigenvalues -- 4.47511 4.59467 4.60714 4.67247 4.74777 Alpha virt. eigenvalues -- 4.75983 4.76764 4.76773 4.80161 4.81036 Alpha virt. eigenvalues -- 4.82843 4.84713 4.85703 4.91019 4.91524 Alpha virt. eigenvalues -- 4.95603 4.97309 4.97333 5.04454 5.13400 Alpha virt. eigenvalues -- 5.15499 5.17132 5.24769 5.24803 5.27497 Alpha virt. eigenvalues -- 5.27898 5.28753 5.29812 5.32673 5.34132 Alpha virt. eigenvalues -- 5.35162 5.38408 5.43803 5.45975 5.48964 Alpha virt. eigenvalues -- 5.49624 5.50481 5.64660 5.75597 5.77687 Alpha virt. eigenvalues -- 5.79128 5.80182 5.82877 5.83166 6.01695 Alpha virt. eigenvalues -- 6.08962 6.18810 6.32323 6.44907 6.79212 Alpha virt. eigenvalues -- 6.85248 7.01746 7.34735 7.38404 10.82284 Alpha virt. eigenvalues -- 12.44062 12.94064 13.44086 13.68394 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -19.61905 -10.57894 -10.57892 -10.52238 -10.52238 1 1 C 1S 0.00004 0.00250 0.00244 0.69191 0.69186 2 2S 0.00027 0.00056 0.00017 0.00517 0.00491 3 3S 0.00002 0.00045 0.00055 0.03254 0.03259 4 4S 0.00038 -0.00022 -0.00033 0.01823 0.01667 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY -0.00004 -0.00024 -0.00030 -0.00004 -0.00007 7 5PZ 0.00004 -0.00013 -0.00023 -0.00008 -0.00014 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00033 -0.00011 0.00101 0.00288 0.00327 10 6PZ -0.00033 -0.00038 0.00071 0.00214 0.00290 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00024 0.00036 0.00066 -0.00022 -0.00002 13 7PZ -0.00013 0.00022 0.00071 0.00013 0.00051 14 8D 0 0.00000 -0.00005 0.00000 -0.00003 -0.00002 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 -0.00002 0.00001 -0.00009 -0.00040 -0.00045 17 8D+2 -0.00001 0.00004 0.00008 0.00026 0.00029 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00009 0.00051 -0.00020 0.00003 -0.00012 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 -0.00011 -0.00109 -0.00147 -0.00123 -0.00132 22 9D+2 -0.00005 0.00029 0.00065 0.00063 0.00096 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00003 -0.00030 -0.00027 -0.00014 -0.00016 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 -0.00009 0.00037 0.00041 0.00003 0.00004 27 10F+2 0.00000 -0.00039 -0.00039 0.00155 0.00155 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 -0.00011 -0.00030 -0.00037 -0.00028 -0.00029 31 2 C 1S 0.00014 0.69180 0.69163 -0.00251 -0.00254 32 2S 0.00095 0.00358 0.00237 0.00048 0.00026 33 3S -0.00033 0.03227 0.03218 0.00041 0.00022 34 4S 0.00070 0.01472 0.01253 -0.00339 -0.00169 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY 0.00008 -0.00038 -0.00044 0.00025 0.00027 37 5PZ -0.00007 0.00056 0.00038 0.00023 0.00020 38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 6PY -0.00150 -0.00041 0.00110 -0.00047 -0.00048 40 6PZ 0.00118 -0.00626 -0.00519 -0.00087 -0.00044 41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 7PY -0.00040 0.00003 0.00043 -0.00123 -0.00100 43 7PZ 0.00028 -0.00198 -0.00169 -0.00089 -0.00050 44 8D 0 -0.00004 -0.00007 0.00010 -0.00008 -0.00003 45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 8D-1 -0.00027 -0.00012 -0.00012 0.00003 -0.00007 47 8D+2 -0.00023 0.00033 0.00059 -0.00001 0.00005 48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 9D 0 0.00008 0.00052 0.00027 0.00006 -0.00013 50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 9D-1 -0.00048 -0.00066 0.00024 -0.00170 -0.00110 52 9D+2 -0.00038 0.00373 0.00187 0.00143 0.00053 53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 10F 0 0.00002 0.00039 0.00031 0.00036 0.00030 55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 10F-1 -0.00002 0.00001 -0.00002 -0.00035 -0.00034 57 10F+2 -0.00009 -0.00131 -0.00130 0.00046 0.00040 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-3 0.00002 0.00008 0.00004 0.00042 0.00038 61 3 O 1S 0.97565 0.00000 -0.00012 0.00000 0.00003 62 2S -0.00878 0.00000 0.00050 0.00000 0.00017 63 3S 0.04624 0.00000 0.00051 0.00000 0.00004 64 4S -0.00174 0.00000 -0.00229 0.00000 -0.00201 65 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 5PY 0.00000 0.00045 0.00000 0.00002 0.00000 67 5PZ -0.00166 0.00000 -0.00037 0.00000 0.00001 68 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 6PY 0.00000 -0.00019 0.00000 -0.00007 0.00000 70 6PZ 0.00141 0.00000 0.00053 0.00000 0.00003 71 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 7PY 0.00000 -0.00325 0.00000 -0.00147 0.00000 73 7PZ 0.00081 0.00000 -0.00029 0.00000 -0.00033 74 8D 0 -0.00004 0.00000 -0.00006 0.00000 -0.00005 75 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 76 8D-1 0.00000 -0.00031 0.00000 0.00004 0.00000 77 8D+2 -0.00030 0.00000 -0.00012 0.00000 -0.00004 78 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 79 9D 0 0.00012 0.00000 0.00025 0.00000 0.00034 80 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 81 9D-1 0.00000 0.00154 0.00000 -0.00034 0.00000 82 9D+2 0.00098 0.00000 0.00071 0.00000 0.00028 83 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 10F 0 -0.00010 0.00000 -0.00029 0.00000 0.00001 85 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 86 10F-1 0.00000 -0.00021 0.00000 0.00014 0.00000 87 10F+2 -0.00017 0.00000 -0.00056 0.00000 0.00003 88 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 89 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 90 10F-3 0.00000 0.00038 0.00000 0.00002 0.00000 91 4 C 1S 0.00014 -0.69180 0.69163 0.00251 -0.00254 92 2S 0.00095 -0.00358 0.00237 -0.00048 0.00026 93 3S -0.00033 -0.03227 0.03218 -0.00041 0.00022 94 4S 0.00070 -0.01472 0.01253 0.00339 -0.00169 95 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 5PY -0.00008 -0.00038 0.00044 0.00025 -0.00027 97 5PZ -0.00007 -0.00056 0.00038 -0.00023 0.00020 98 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 6PY 0.00150 -0.00041 -0.00110 -0.00047 0.00048 100 6PZ 0.00118 0.00626 -0.00519 0.00087 -0.00044 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0.00000 0.00000 0.00000 0.00000 290 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 281 282 283 284 285 281 4PY 0.00004 282 4PZ 0.00000 0.00021 283 5PX 0.00000 0.00000 0.00044 284 5PY 0.00006 0.00000 0.00000 0.00034 285 5PZ 0.00000 0.00015 0.00000 0.00000 0.00047 286 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 287 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 288 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 289 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 290 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 286 287 288 289 290 286 6D 0 0.00000 287 6D+1 0.00000 0.00005 288 6D-1 0.00000 0.00000 0.00001 289 6D+2 0.00000 0.00000 0.00000 0.00002 290 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 C 1S 1.96384 2 2S 0.80195 3 3S 0.16911 4 4S 0.40465 5 5PX 0.29797 6 5PY 0.28810 7 5PZ 0.29009 8 6PX 0.50303 9 6PY 0.49928 10 6PZ 0.49819 11 7PX 0.22603 12 7PY 0.15331 13 7PZ 0.18207 14 8D 0 0.00037 15 8D+1 0.00415 16 8D-1 0.00409 17 8D+2 0.00380 18 8D-2 0.00046 19 9D 0 0.00192 20 9D+1 0.01585 21 9D-1 0.00574 22 9D+2 0.00307 23 9D-2 0.00493 24 10F 0 0.00008 25 10F+1 0.00002 26 10F-1 0.00040 27 10F+2 0.00106 28 10F-2 0.00042 29 10F+3 0.00015 30 10F-3 0.00032 31 2 C 1S 1.96326 32 2S 0.79433 33 3S 0.17355 34 4S 0.30585 35 5PX 0.30473 36 5PY 0.25176 37 5PZ 0.27909 38 6PX 0.50606 39 6PY 0.43980 40 6PZ 0.49126 41 7PX 0.17190 42 7PY 0.06321 43 7PZ 0.14036 44 8D 0 0.00200 45 8D+1 0.00650 46 8D-1 0.00699 47 8D+2 0.00652 48 8D-2 0.00314 49 9D 0 0.01617 50 9D+1 0.02075 51 9D-1 0.02283 52 9D+2 0.01858 53 9D-2 0.02226 54 10F 0 0.00037 55 10F+1 0.00006 56 10F-1 0.00261 57 10F+2 0.00157 58 10F-2 0.00216 59 10F+3 0.00130 60 10F-3 0.00096 61 3 O 1S 1.96038 62 2S 0.97098 63 3S 0.24233 64 4S 0.55309 65 5PX 0.51897 66 5PY 0.34096 67 5PZ 0.42441 68 6PX 0.81593 69 6PY 0.60638 70 6PZ 0.70696 71 7PX 0.49085 72 7PY 0.21452 73 7PZ 0.40341 74 8D 0 0.00039 75 8D+1 0.00031 76 8D-1 0.00175 77 8D+2 0.00053 78 8D-2 0.00025 79 9D 0 0.00504 80 9D+1 0.00311 81 9D-1 0.01386 82 9D+2 0.00596 83 9D-2 0.00423 84 10F 0 0.00010 85 10F+1 0.00003 86 10F-1 0.00036 87 10F+2 0.00067 88 10F-2 0.00023 89 10F+3 0.00025 90 10F-3 0.00055 91 4 C 1S 1.96326 92 2S 0.79433 93 3S 0.17355 94 4S 0.30585 95 5PX 0.30473 96 5PY 0.25176 97 5PZ 0.27909 98 6PX 0.50606 99 6PY 0.43980 100 6PZ 0.49126 101 7PX 0.17190 102 7PY 0.06321 103 7PZ 0.14036 104 8D 0 0.00200 105 8D+1 0.00650 106 8D-1 0.00699 107 8D+2 0.00652 108 8D-2 0.00314 109 9D 0 0.01617 110 9D+1 0.02075 111 9D-1 0.02283 112 9D+2 0.01858 113 9D-2 0.02226 114 10F 0 0.00037 115 10F+1 0.00006 116 10F-1 0.00261 117 10F+2 0.00157 118 10F-2 0.00216 119 10F+3 0.00130 120 10F-3 0.00096 121 5 C 1S 1.96384 122 2S 0.80195 123 3S 0.16911 124 4S 0.40465 125 5PX 0.29797 126 5PY 0.28810 127 5PZ 0.29009 128 6PX 0.50303 129 6PY 0.49928 130 6PZ 0.49819 131 7PX 0.22603 132 7PY 0.15331 133 7PZ 0.18207 134 8D 0 0.00037 135 8D+1 0.00415 136 8D-1 0.00409 137 8D+2 0.00380 138 8D-2 0.00046 139 9D 0 0.00192 140 9D+1 0.01585 141 9D-1 0.00574 142 9D+2 0.00307 143 9D-2 0.00493 144 10F 0 0.00008 145 10F+1 0.00002 146 10F-1 0.00040 147 10F+2 0.00106 148 10F-2 0.00042 149 10F+3 0.00015 150 10F-3 0.00032 151 6 H 1S 0.27658 152 2S 0.47692 153 3S 0.12341 154 4PX 0.00096 155 4PY 0.00502 156 4PZ 0.00235 157 5PX 0.00696 158 5PY 0.00402 159 5PZ 0.00453 160 6D 0 0.00034 161 6D+1 0.00019 162 6D-1 0.00053 163 6D+2 0.00063 164 6D-2 0.00024 165 7 H 1S 0.27714 166 2S 0.46662 167 3S 0.11602 168 4PX 0.00457 169 4PY 0.00093 170 4PZ 0.00294 171 5PX 0.00126 172 5PY 0.00798 173 5PZ 0.00566 174 6D 0 0.00028 175 6D+1 0.00063 176 6D-1 0.00036 177 6D+2 0.00038 178 6D-2 0.00033 179 8 H 1S 0.27714 180 2S 0.46662 181 3S 0.11602 182 4PX 0.00457 183 4PY 0.00093 184 4PZ 0.00294 185 5PX 0.00126 186 5PY 0.00798 187 5PZ 0.00566 188 6D 0 0.00028 189 6D+1 0.00063 190 6D-1 0.00036 191 6D+2 0.00038 192 6D-2 0.00033 193 9 H 1S 0.28091 194 2S 0.48907 195 3S 0.12778 196 4PX 0.00461 197 4PY 0.00072 198 4PZ 0.00300 199 5PX -0.00046 200 5PY 0.00483 201 5PZ 0.00707 202 6D 0 0.00028 203 6D+1 0.00087 204 6D-1 0.00033 205 6D+2 0.00031 206 6D-2 0.00033 207 10 H 1S 0.28091 208 2S 0.48907 209 3S 0.12778 210 4PX 0.00461 211 4PY 0.00072 212 4PZ 0.00300 213 5PX -0.00046 214 5PY 0.00483 215 5PZ 0.00707 216 6D 0 0.00028 217 6D+1 0.00087 218 6D-1 0.00033 219 6D+2 0.00031 220 6D-2 0.00033 221 11 H 1S 0.28091 222 2S 0.48907 223 3S 0.12778 224 4PX 0.00461 225 4PY 0.00072 226 4PZ 0.00300 227 5PX -0.00046 228 5PY 0.00483 229 5PZ 0.00707 230 6D 0 0.00028 231 6D+1 0.00087 232 6D-1 0.00033 233 6D+2 0.00031 234 6D-2 0.00033 235 12 H 1S 0.28091 236 2S 0.48907 237 3S 0.12778 238 4PX 0.00461 239 4PY 0.00072 240 4PZ 0.00300 241 5PX -0.00046 242 5PY 0.00483 243 5PZ 0.00707 244 6D 0 0.00028 245 6D+1 0.00087 246 6D-1 0.00033 247 6D+2 0.00031 248 6D-2 0.00033 249 13 H 1S 0.27714 250 2S 0.46662 251 3S 0.11602 252 4PX 0.00457 253 4PY 0.00093 254 4PZ 0.00294 255 5PX 0.00126 256 5PY 0.00798 257 5PZ 0.00566 258 6D 0 0.00028 259 6D+1 0.00063 260 6D-1 0.00036 261 6D+2 0.00038 262 6D-2 0.00033 263 14 H 1S 0.27658 264 2S 0.47692 265 3S 0.12341 266 4PX 0.00096 267 4PY 0.00502 268 4PZ 0.00235 269 5PX 0.00696 270 5PY 0.00402 271 5PZ 0.00453 272 6D 0 0.00034 273 6D+1 0.00019 274 6D-1 0.00053 275 6D+2 0.00063 276 6D-2 0.00024 277 15 H 1S 0.27714 278 2S 0.46662 279 3S 0.11602 280 4PX 0.00457 281 4PY 0.00093 282 4PZ 0.00294 283 5PX 0.00126 284 5PY 0.00798 285 5PZ 0.00566 286 6D 0 0.00028 287 6D+1 0.00063 288 6D-1 0.00036 289 6D+2 0.00038 290 6D-2 0.00033 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.905568 0.338369 -0.048896 0.005730 -0.000276 0.000006 2 C 0.338369 4.745282 0.330425 -0.059673 0.005730 -0.000374 3 O -0.048896 0.330425 7.917111 0.330425 -0.048896 0.003991 4 C 0.005730 -0.059673 0.330425 4.745282 0.338369 -0.037337 5 C -0.000276 0.005730 -0.048896 0.338369 4.905568 0.387860 6 H 0.000006 -0.000374 0.003991 -0.037337 0.387860 0.614014 7 H -0.000019 -0.000014 0.003392 -0.036283 0.400075 -0.031935 8 H -0.000019 -0.000014 0.003392 -0.036283 0.400075 -0.031935 9 H 0.000440 -0.011530 -0.053735 0.396578 -0.032451 -0.000866 10 H 0.000440 -0.011530 -0.053735 0.396578 -0.032451 -0.000866 11 H -0.032451 0.396578 -0.053735 -0.011530 0.000440 0.000063 12 H -0.032451 0.396578 -0.053735 -0.011530 0.000440 0.000063 13 H 0.400075 -0.036283 0.003392 -0.000014 -0.000019 0.000004 14 H 0.387860 -0.037337 0.003991 -0.000374 0.000006 -0.000001 15 H 0.400075 -0.036283 0.003392 -0.000014 -0.000019 0.000004 7 8 9 10 11 12 1 C -0.000019 -0.000019 0.000440 0.000440 -0.032451 -0.032451 2 C -0.000014 -0.000014 -0.011530 -0.011530 0.396578 0.396578 3 O 0.003392 0.003392 -0.053735 -0.053735 -0.053735 -0.053735 4 C -0.036283 -0.036283 0.396578 0.396578 -0.011530 -0.011530 5 C 0.400075 0.400075 -0.032451 -0.032451 0.000440 0.000440 6 H -0.031935 -0.031935 -0.000866 -0.000866 0.000063 0.000063 7 H 0.589289 -0.036945 0.010536 -0.012848 0.000322 -0.000503 8 H -0.036945 0.589289 -0.012848 0.010536 -0.000503 0.000322 9 H 0.010536 -0.012848 0.699930 -0.089954 0.023129 -0.009460 10 H -0.012848 0.010536 -0.089954 0.699930 -0.009460 0.023129 11 H 0.000322 -0.000503 0.023129 -0.009460 0.699930 -0.089954 12 H -0.000503 0.000322 -0.009460 0.023129 -0.089954 0.699930 13 H 0.000093 -0.000042 0.000322 -0.000503 0.010536 -0.012848 14 H 0.000004 0.000004 0.000063 0.000063 -0.000866 -0.000866 15 H -0.000042 0.000093 -0.000503 0.000322 -0.012848 0.010536 13 14 15 1 C 0.400075 0.387860 0.400075 2 C -0.036283 -0.037337 -0.036283 3 O 0.003392 0.003991 0.003392 4 C -0.000014 -0.000374 -0.000014 5 C -0.000019 0.000006 -0.000019 6 H 0.000004 -0.000001 0.000004 7 H 0.000093 0.000004 -0.000042 8 H -0.000042 0.000004 0.000093 9 H 0.000322 0.000063 -0.000503 10 H -0.000503 0.000063 0.000322 11 H 0.010536 -0.000866 -0.012848 12 H -0.012848 -0.000866 0.010536 13 H 0.589289 -0.031935 -0.036945 14 H -0.031935 0.614014 -0.031935 15 H -0.036945 -0.031935 0.589289 Mulliken charges: 1 1 C -0.324450 2 C -0.019922 3 O -0.286779 4 C -0.019922 5 C -0.324450 6 H 0.097306 7 H 0.114879 8 H 0.114879 9 H 0.080349 10 H 0.080349 11 H 0.080349 12 H 0.080349 13 H 0.114879 14 H 0.097306 15 H 0.114879 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002614 2 C 0.140775 3 O -0.286779 4 C 0.140775 5 C 0.002614 Electronic spatial extent (au): = 626.4344 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.1054 Tot= 1.1054 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.1349 YY= -30.8547 ZZ= -33.8467 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5228 YY= 1.7574 ZZ= -1.2346 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.3955 XYY= 0.0000 XXY= 0.0000 XXZ= 0.7810 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.1884 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -62.7328 YYYY= -692.7950 ZZZZ= -114.5866 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -127.6176 XXZZ= -26.4991 YYZZ= -134.2553 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.906201090856D+02 E-N=-9.251136652125D+02 KE= 2.322590548044D+02 Symmetry A1 KE= 1.417143198818D+02 Symmetry A2 KE= 4.120865122934D+00 Symmetry B1 KE= 8.508234136653D+00 Symmetry B2 KE= 7.791563566305D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -19.619053 29.138145 2 (B2)--O -10.578941 15.973833 3 (A1)--O -10.578920 15.972271 4 (B2)--O -10.522379 15.971950 5 (A1)--O -10.522378 15.971305 6 (A1)--O -1.157891 2.468838 7 (B2)--O -0.875733 1.426617 8 (A1)--O -0.820813 1.461575 9 (B2)--O -0.704601 1.508902 10 (A1)--O -0.690196 1.407756 11 (B1)--O -0.568669 1.115688 12 (B2)--O -0.567567 1.405091 13 (A2)--O -0.510441 0.950420 14 (A1)--O -0.502929 1.469061 15 (A1)--O -0.461083 1.100017 16 (B1)--O -0.440500 1.170085 17 (B2)--O -0.435827 1.177789 18 (B2)--O -0.411947 1.493636 19 (A2)--O -0.402512 1.110013 20 (A1)--O -0.385714 1.868190 21 (B1)--O -0.327218 1.968345 22 (A1)--V 0.072157 0.523285 23 (B2)--V 0.090399 0.518279 24 (A1)--V 0.105259 0.550090 25 (B1)--V 0.116492 0.519251 26 (A1)--V 0.142269 0.507820 27 (B2)--V 0.144309 0.535347 28 (A2)--V 0.155692 0.547510 29 (B2)--V 0.164880 0.594698 30 (B1)--V 0.168615 0.602862 31 (A1)--V 0.170558 1.387591 32 (A2)--V 0.179428 0.554132 33 (A1)--V 0.217329 0.910378 34 (B2)--V 0.244766 1.109053 35 (B2)--V 0.256302 0.782430 36 (A1)--V 0.274568 0.671862 37 (B1)--V 0.298026 0.677511 38 (A2)--V 0.326240 0.827405 39 (B2)--V 0.343694 0.913747 40 (A1)--V 0.349762 0.905550 41 (B1)--V 0.360524 0.905678 42 (A2)--V 0.390035 0.733939 43 (B2)--V 0.399524 1.550542 44 (A1)--V 0.401855 1.696450 45 (B1)--V 0.454123 1.206307 46 (B2)--V 0.466889 1.470509 47 (A1)--V 0.484854 1.782881 48 (A2)--V 0.497870 1.222170 49 (B2)--V 0.498682 1.579585 50 (A1)--V 0.508156 1.607582 51 (A1)--V 0.512915 1.679231 52 (B2)--V 0.514054 1.498182 53 (A1)--V 0.530299 1.755459 54 (B1)--V 0.530869 1.503232 55 (B2)--V 0.538027 1.702374 56 (A2)--V 0.538253 1.499616 57 (B2)--V 0.553284 1.967802 58 (B1)--V 0.569779 1.235493 59 (A1)--V 0.586987 1.316587 60 (A1)--V 0.625791 1.397858 61 (A1)--V 0.662073 1.103173 62 (B2)--V 0.670123 1.434376 63 (B2)--V 0.720121 1.080826 64 (A2)--V 0.756347 1.246779 65 (B1)--V 0.767807 1.248018 66 (A1)--V 0.811464 1.413052 67 (B2)--V 0.822232 1.293167 68 (B1)--V 0.825978 1.411769 69 (A2)--V 0.849418 1.220444 70 (A1)--V 0.906767 1.516703 71 (B2)--V 0.914449 1.531834 72 (A2)--V 0.922479 1.241950 73 (B1)--V 0.951310 1.337203 74 (A1)--V 0.995891 1.663655 75 (B1)--V 1.007279 1.525475 76 (B2)--V 1.012475 1.754472 77 (A2)--V 1.039928 1.578339 78 (A1)--V 1.055277 1.660799 79 (A2)--V 1.069226 1.499377 80 (B1)--V 1.087007 1.690273 81 (B2)--V 1.089902 1.629401 82 (A1)--V 1.105722 2.027811 83 (B2)--V 1.115962 1.948203 84 (B1)--V 1.123216 1.629486 85 (A1)--V 1.127024 1.786696 86 (A2)--V 1.131934 1.780562 87 (A1)--V 1.163368 2.040415 88 (B1)--V 1.167513 1.593511 89 (B2)--V 1.195619 1.830820 90 (B2)--V 1.203400 1.843125 91 (B1)--V 1.227121 2.248663 92 (A1)--V 1.230682 1.768591 93 (A2)--V 1.253274 1.692066 94 (B2)--V 1.278745 1.936976 95 (A1)--V 1.310824 2.120488 96 (B1)--V 1.320183 2.112728 97 (A2)--V 1.337741 2.162074 98 (B2)--V 1.343487 1.990542 99 (A1)--V 1.351712 2.110203 100 (A1)--V 1.364574 1.907848 101 (A2)--V 1.372582 2.140557 102 (B2)--V 1.408783 2.300697 103 (B1)--V 1.416215 2.044872 104 (A2)--V 1.430779 2.006903 105 (B2)--V 1.448832 2.180742 106 (B2)--V 1.470553 2.132502 107 (A1)--V 1.480808 2.472237 108 (B1)--V 1.517801 2.081296 109 (A1)--V 1.525358 2.574589 110 (A1)--V 1.575056 3.206325 111 (B2)--V 1.579515 2.923700 112 (A2)--V 1.611741 2.150415 113 (B2)--V 1.650147 2.554339 114 (B2)--V 1.784982 2.936929 115 (A1)--V 1.785670 3.091859 116 (A1)--V 1.984998 3.106290 117 (B1)--V 2.027370 2.930967 118 (A2)--V 2.066203 3.003229 119 (A1)--V 2.089381 3.776361 120 (B1)--V 2.204658 3.460585 121 (B2)--V 2.235059 4.015123 122 (A2)--V 2.254990 3.433602 123 (A1)--V 2.289184 3.592353 124 (B2)--V 2.323041 3.797286 125 (B1)--V 2.348086 3.533393 126 (A1)--V 2.348682 4.470663 127 (B2)--V 2.366221 3.802535 128 (A1)--V 2.403656 3.724667 129 (B2)--V 2.446989 3.699274 130 (A1)--V 2.475975 3.986467 131 (A2)--V 2.478355 3.534821 132 (A1)--V 2.516018 4.333537 133 (B2)--V 2.523586 4.075738 134 (B2)--V 2.562169 4.310264 135 (B1)--V 2.575387 4.293472 136 (A2)--V 2.639833 4.384715 137 (A1)--V 2.649954 4.289473 138 (B2)--V 2.688349 4.453054 139 (A1)--V 2.784925 4.452367 140 (B1)--V 2.790423 3.723247 141 (B2)--V 2.796365 4.602399 142 (A2)--V 2.807327 4.459235 143 (B2)--V 2.819912 4.927420 144 (B1)--V 2.835475 4.390809 145 (A2)--V 2.842919 3.639664 146 (B1)--V 2.872251 3.831723 147 (A2)--V 2.877402 4.057113 148 (A1)--V 2.907641 4.721034 149 (A1)--V 2.929117 4.107551 150 (B1)--V 2.944337 4.018263 151 (B2)--V 2.955947 4.378301 152 (B1)--V 2.994097 4.111004 153 (A2)--V 2.999941 3.984027 154 (B2)--V 3.010968 4.234301 155 (A1)--V 3.015319 4.058207 156 (B2)--V 3.032334 4.215395 157 (A1)--V 3.046308 4.380431 158 (B1)--V 3.075584 4.457861 159 (A2)--V 3.087027 4.325621 160 (B1)--V 3.098685 4.923166 161 (A1)--V 3.099686 4.430644 162 (A2)--V 3.109686 4.591340 163 (B2)--V 3.115651 4.647674 164 (B1)--V 3.119023 4.302939 165 (A2)--V 3.179959 4.242736 166 (A1)--V 3.185820 5.376871 167 (B2)--V 3.201047 4.673004 168 (B1)--V 3.223652 4.342296 169 (A1)--V 3.225498 4.664931 170 (A2)--V 3.244639 4.659579 171 (A2)--V 3.298450 3.997931 172 (B1)--V 3.304871 4.113955 173 (B2)--V 3.326252 4.609306 174 (A2)--V 3.338013 4.312186 175 (A1)--V 3.380169 4.592443 176 (B2)--V 3.389006 4.953260 177 (A1)--V 3.415773 5.102696 178 (A2)--V 3.417033 4.486139 179 (B1)--V 3.419761 4.527942 180 (B1)--V 3.438183 4.750326 181 (A1)--V 3.468987 4.727252 182 (B2)--V 3.471673 4.732664 183 (A2)--V 3.477885 4.494341 184 (B1)--V 3.490993 4.413393 185 (B2)--V 3.512002 4.760585 186 (A1)--V 3.529463 4.834581 187 (B2)--V 3.567165 4.923889 188 (A2)--V 3.607934 4.443583 189 (A1)--V 3.608249 4.674590 190 (B2)--V 3.622448 4.895032 191 (B1)--V 3.628461 4.806110 192 (A2)--V 3.699832 4.649633 193 (A1)--V 3.748098 4.860164 194 (B1)--V 3.757580 4.628017 195 (A1)--V 3.765114 5.022964 196 (B2)--V 3.773299 4.912073 197 (B2)--V 3.791106 4.785229 198 (A1)--V 3.793872 5.196614 199 (B1)--V 3.801141 4.891849 200 (A2)--V 3.828991 4.780066 201 (A1)--V 3.833053 5.400022 202 (B2)--V 3.848777 4.924144 203 (A1)--V 3.863804 5.260141 204 (B2)--V 3.936795 5.014747 205 (B2)--V 3.953052 4.796778 206 (A1)--V 3.962634 5.043528 207 (B1)--V 3.972759 5.261863 208 (A2)--V 4.010398 4.923122 209 (B1)--V 4.011927 5.010080 210 (B2)--V 4.022432 5.609667 211 (A2)--V 4.024235 4.817216 212 (B2)--V 4.033568 5.413957 213 (A2)--V 4.040908 4.797089 214 (A1)--V 4.043769 5.120232 215 (B1)--V 4.047151 4.807056 216 (A1)--V 4.093464 5.105791 217 (B2)--V 4.105874 5.667869 218 (A1)--V 4.127665 5.579467 219 (A2)--V 4.152668 4.989292 220 (B2)--V 4.157165 5.113329 221 (A1)--V 4.190459 5.523073 222 (B1)--V 4.192280 5.014715 223 (B1)--V 4.242650 5.992572 224 (A1)--V 4.282420 5.450114 225 (B2)--V 4.290506 5.647780 226 (A2)--V 4.300675 5.146478 227 (B2)--V 4.368462 5.502404 228 (A2)--V 4.372255 5.394256 229 (A1)--V 4.399184 5.571748 230 (B2)--V 4.415554 5.561780 231 (A1)--V 4.474120 6.588222 232 (B1)--V 4.475110 6.856484 233 (B2)--V 4.594667 6.657737 234 (B1)--V 4.607138 5.639271 235 (A1)--V 4.672474 5.899437 236 (A2)--V 4.747773 5.762298 237 (B2)--V 4.759829 5.661972 238 (A1)--V 4.767635 6.032755 239 (B1)--V 4.767730 5.883199 240 (A2)--V 4.801609 5.980658 241 (B1)--V 4.810364 6.046366 242 (B2)--V 4.828429 6.389185 243 (A1)--V 4.847132 6.407989 244 (B2)--V 4.857027 6.173187 245 (A1)--V 4.910193 7.518293 246 (A2)--V 4.915236 6.010778 247 (B1)--V 4.956034 6.336550 248 (A2)--V 4.973087 6.173028 249 (B2)--V 4.973331 6.621858 250 (A1)--V 5.044539 7.546085 251 (B1)--V 5.133997 6.112079 252 (B2)--V 5.154993 6.462769 253 (A1)--V 5.171318 6.473626 254 (A2)--V 5.247695 6.210049 255 (A1)--V 5.248033 6.469464 256 (A1)--V 5.274974 6.519084 257 (B2)--V 5.278975 6.528597 258 (B1)--V 5.287533 6.349608 259 (A2)--V 5.298115 6.325799 260 (A1)--V 5.326727 6.715648 261 (B2)--V 5.341321 6.555394 262 (B2)--V 5.351618 6.740056 263 (B1)--V 5.384079 6.613691 264 (A1)--V 5.438033 7.400035 265 (B2)--V 5.459752 7.615161 266 (A2)--V 5.489639 6.751970 267 (B2)--V 5.496240 7.674072 268 (B1)--V 5.504810 6.978169 269 (A1)--V 5.646599 7.138677 270 (A2)--V 5.755966 7.357110 271 (B2)--V 5.776869 7.340536 272 (B1)--V 5.791282 7.362168 273 (A1)--V 5.801824 7.386633 274 (B1)--V 5.828767 7.417158 275 (A2)--V 5.831658 7.305520 276 (A2)--V 6.016947 7.759557 277 (B1)--V 6.089616 7.578595 278 (A1)--V 6.188100 8.762554 279 (B2)--V 6.323227 8.415737 280 (B2)--V 6.449066 9.593241 281 (A1)--V 6.792121 9.738952 282 (B1)--V 6.852482 9.731174 283 (A2)--V 7.017463 9.699861 284 (A1)--V 7.347354 10.262920 285 (B2)--V 7.384040 10.411323 286 (A1)--V 10.822842 31.675944 287 (A1)--V 12.440623 30.285298 288 (B2)--V 12.940642 31.086696 289 (A1)--V 13.440856 32.485444 290 (B2)--V 13.683937 33.053729 Total kinetic energy from orbitals= 2.322590548044D+02 ******************************Gaussian NBO Version 3.1****************************** 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 ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: 2. Diethyl Ether (C4H10O) Storage needed: 253544 in NPA, 337525 in NBO ( 268434181 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99951 -10.37972 2 C 1 S Val( 2S) 1.10326 -0.29889 3 C 1 S Ryd( 3S) 0.00116 1.09957 4 C 1 S Ryd( 4S) 0.00001 5.57038 5 C 1 px Val( 2p) 1.21386 -0.10622 6 C 1 px Ryd( 3p) 0.00071 0.75644 7 C 1 px Ryd( 4p) 0.00002 2.42216 8 C 1 py Val( 2p) 1.11774 -0.10025 9 C 1 py Ryd( 3p) 0.00152 0.81117 10 C 1 py Ryd( 4p) 0.00008 2.28527 11 C 1 pz Val( 2p) 1.15500 -0.10090 12 C 1 pz Ryd( 3p) 0.00078 0.77322 13 C 1 pz Ryd( 4p) 0.00002 2.33722 14 C 1 dxy Ryd( 4d) 0.00005 3.02230 15 C 1 dxy Ryd( 3d) 0.00003 2.55902 16 C 1 dxz Ryd( 4d) 0.00088 3.38541 17 C 1 dxz Ryd( 3d) 0.00003 2.42513 18 C 1 dyz Ryd( 4d) 0.00073 3.68449 19 C 1 dyz Ryd( 3d) 0.00003 2.90321 20 C 1 dx2y2 Ryd( 4d) 0.00072 3.48654 21 C 1 dx2y2 Ryd( 3d) 0.00001 2.63199 22 C 1 dz2 Ryd( 4d) 0.00004 3.01378 23 C 1 dz2 Ryd( 3d) 0.00004 2.56062 24 C 1 f(0) Ryd( 4f) 0.00003 3.58589 25 C 1 f(C1) Ryd( 4f) 0.00002 3.62782 26 C 1 f(S1) Ryd( 4f) 0.00003 3.61358 27 C 1 f(C2) Ryd( 4f) 0.00030 4.33506 28 C 1 f(S2) Ryd( 4f) 0.00004 3.65167 29 C 1 f(C3) Ryd( 4f) 0.00005 3.61231 30 C 1 f(S3) Ryd( 4f) 0.00001 3.62614 31 C 2 S Cor( 1S) 1.99941 -10.45248 32 C 2 S Val( 2S) 1.00831 -0.26664 33 C 2 S Ryd( 3S) 0.00637 1.12405 34 C 2 S Ryd( 4S) 0.00008 5.10470 35 C 2 px Val( 2p) 1.16362 -0.10068 36 C 2 px Ryd( 3p) 0.00156 0.86584 37 C 2 px Ryd( 4p) 0.00010 2.23522 38 C 2 py Val( 2p) 0.82711 -0.06207 39 C 2 py Ryd( 3p) 0.00191 1.02602 40 C 2 py Ryd( 4p) 0.00028 1.96692 41 C 2 pz Val( 2p) 1.00953 -0.08399 42 C 2 pz Ryd( 3p) 0.00199 0.77182 43 C 2 pz Ryd( 4p) 0.00019 2.24679 44 C 2 dxy Ryd( 3d) 0.00104 2.69945 45 C 2 dxy Ryd( 4d) 0.00021 2.75239 46 C 2 dxz Ryd( 4d) 0.00129 3.17759 47 C 2 dxz Ryd( 3d) 0.00005 2.78543 48 C 2 dyz Ryd( 4d) 0.00100 3.56992 49 C 2 dyz Ryd( 3d) 0.00013 3.08619 50 C 2 dx2y2 Ryd( 4d) 0.00107 3.43844 51 C 2 dx2y2 Ryd( 3d) 0.00004 3.06698 52 C 2 dz2 Ryd( 3d) 0.00057 2.79512 53 C 2 dz2 Ryd( 4d) 0.00014 2.88364 54 C 2 f(0) Ryd( 4f) 0.00004 3.60434 55 C 2 f(C1) Ryd( 4f) 0.00001 3.61133 56 C 2 f(S1) Ryd( 4f) 0.00008 3.69746 57 C 2 f(C2) Ryd( 4f) 0.00026 4.32019 58 C 2 f(S2) Ryd( 4f) 0.00005 3.66367 59 C 2 f(C3) Ryd( 4f) 0.00008 3.60024 60 C 2 f(S3) Ryd( 4f) 0.00005 3.60980 61 O 3 S Cor( 1S) 1.99980 -19.42026 62 O 3 S Val( 2S) 1.62064 -0.93097 63 O 3 S Ryd( 3S) 0.00124 2.17353 64 O 3 S Ryd( 4S) 0.00002 8.60725 65 O 3 px Val( 2p) 1.91706 -0.36535 66 O 3 px Ryd( 3p) 0.00402 0.88839 67 O 3 px Ryd( 4p) 0.00001 4.05949 68 O 3 py Val( 2p) 1.31658 -0.28448 69 O 3 py Ryd( 3p) 0.00209 1.24829 70 O 3 py Ryd( 4p) 0.00001 5.03105 71 O 3 pz Val( 2p) 1.68608 -0.35385 72 O 3 pz Ryd( 3p) 0.00405 0.94783 73 O 3 pz Ryd( 4p) 0.00010 4.48350 74 O 3 dxy Ryd( 3d) 0.00004 2.39904 75 O 3 dxy Ryd( 4d) 0.00006 6.58740 76 O 3 dxz Ryd( 3d) 0.00169 2.21365 77 O 3 dxz Ryd( 4d) 0.00006 6.47128 78 O 3 dyz Ryd( 3d) 0.00185 3.37960 79 O 3 dyz Ryd( 4d) 0.00011 7.07234 80 O 3 dx2y2 Ryd( 3d) 0.00059 3.13591 81 O 3 dx2y2 Ryd( 4d) 0.00003 6.88426 82 O 3 dz2 Ryd( 3d) 0.00193 2.35959 83 O 3 dz2 Ryd( 4d) 0.00010 6.60823 84 O 3 f(0) Ryd( 4f) 0.00002 5.44520 85 O 3 f(C1) Ryd( 4f) 0.00001 5.29076 86 O 3 f(S1) Ryd( 4f) 0.00001 5.73851 87 O 3 f(C2) Ryd( 4f) 0.00016 5.62794 88 O 3 f(S2) Ryd( 4f) 0.00000 5.55265 89 O 3 f(C3) Ryd( 4f) 0.00022 5.53103 90 O 3 f(S3) Ryd( 4f) 0.00012 5.53070 91 C 4 S Cor( 1S) 1.99941 -10.45248 92 C 4 S Val( 2S) 1.00831 -0.26664 93 C 4 S Ryd( 3S) 0.00637 1.12405 94 C 4 S Ryd( 4S) 0.00008 5.10470 95 C 4 px Val( 2p) 1.16362 -0.10068 96 C 4 px Ryd( 3p) 0.00156 0.86584 97 C 4 px Ryd( 4p) 0.00010 2.23522 98 C 4 py Val( 2p) 0.82711 -0.06207 99 C 4 py Ryd( 3p) 0.00191 1.02602 100 C 4 py Ryd( 4p) 0.00028 1.96692 101 C 4 pz Val( 2p) 1.00953 -0.08399 102 C 4 pz Ryd( 3p) 0.00199 0.77182 103 C 4 pz Ryd( 4p) 0.00019 2.24679 104 C 4 dxy Ryd( 3d) 0.00104 2.69945 105 C 4 dxy Ryd( 4d) 0.00021 2.75239 106 C 4 dxz Ryd( 4d) 0.00129 3.17759 107 C 4 dxz Ryd( 3d) 0.00005 2.78543 108 C 4 dyz Ryd( 4d) 0.00100 3.56992 109 C 4 dyz Ryd( 3d) 0.00013 3.08619 110 C 4 dx2y2 Ryd( 4d) 0.00107 3.43844 111 C 4 dx2y2 Ryd( 3d) 0.00004 3.06698 112 C 4 dz2 Ryd( 3d) 0.00057 2.79512 113 C 4 dz2 Ryd( 4d) 0.00014 2.88364 114 C 4 f(0) Ryd( 4f) 0.00004 3.60434 115 C 4 f(C1) Ryd( 4f) 0.00001 3.61133 116 C 4 f(S1) Ryd( 4f) 0.00008 3.69746 117 C 4 f(C2) Ryd( 4f) 0.00026 4.32019 118 C 4 f(S2) Ryd( 4f) 0.00005 3.66367 119 C 4 f(C3) Ryd( 4f) 0.00008 3.60024 120 C 4 f(S3) Ryd( 4f) 0.00005 3.60980 121 C 5 S Cor( 1S) 1.99951 -10.37972 122 C 5 S Val( 2S) 1.10326 -0.29889 123 C 5 S Ryd( 3S) 0.00116 1.09957 124 C 5 S Ryd( 4S) 0.00001 5.57038 125 C 5 px Val( 2p) 1.21386 -0.10622 126 C 5 px Ryd( 3p) 0.00071 0.75644 127 C 5 px Ryd( 4p) 0.00002 2.42216 128 C 5 py Val( 2p) 1.11774 -0.10025 129 C 5 py Ryd( 3p) 0.00152 0.81117 130 C 5 py Ryd( 4p) 0.00008 2.28527 131 C 5 pz Val( 2p) 1.15500 -0.10090 132 C 5 pz Ryd( 3p) 0.00078 0.77322 133 C 5 pz Ryd( 4p) 0.00002 2.33722 134 C 5 dxy Ryd( 4d) 0.00005 3.02230 135 C 5 dxy Ryd( 3d) 0.00003 2.55902 136 C 5 dxz Ryd( 4d) 0.00088 3.38541 137 C 5 dxz Ryd( 3d) 0.00003 2.42513 138 C 5 dyz Ryd( 4d) 0.00073 3.68449 139 C 5 dyz Ryd( 3d) 0.00003 2.90321 140 C 5 dx2y2 Ryd( 4d) 0.00072 3.48654 141 C 5 dx2y2 Ryd( 3d) 0.00001 2.63199 142 C 5 dz2 Ryd( 4d) 0.00004 3.01378 143 C 5 dz2 Ryd( 3d) 0.00004 2.56062 144 C 5 f(0) Ryd( 4f) 0.00003 3.58589 145 C 5 f(C1) Ryd( 4f) 0.00002 3.62782 146 C 5 f(S1) Ryd( 4f) 0.00003 3.61358 147 C 5 f(C2) Ryd( 4f) 0.00030 4.33506 148 C 5 f(S2) Ryd( 4f) 0.00004 3.65167 149 C 5 f(C3) Ryd( 4f) 0.00005 3.61231 150 C 5 f(S3) Ryd( 4f) 0.00001 3.62614 151 H 6 S Val( 1S) 0.79736 0.03904 152 H 6 S Ryd( 2S) 0.00057 0.54822 153 H 6 S Ryd( 3S) 0.00013 1.99012 154 H 6 px Ryd( 3p) 0.00002 3.92019 155 H 6 px Ryd( 2p) 0.00004 1.52290 156 H 6 py Ryd( 3p) 0.00044 4.28284 157 H 6 py Ryd( 2p) 0.00006 3.45887 158 H 6 pz Ryd( 3p) 0.00016 4.04828 159 H 6 pz Ryd( 2p) 0.00008 2.20419 160 H 6 dxy Ryd( 3d) 0.00010 3.83125 161 H 6 dxz Ryd( 3d) 0.00002 3.60937 162 H 6 dyz Ryd( 3d) 0.00009 4.08890 163 H 6 dx2y2 Ryd( 3d) 0.00006 3.91042 164 H 6 dz2 Ryd( 3d) 0.00007 3.77293 165 H 7 S Val( 1S) 0.79473 0.04691 166 H 7 S Ryd( 2S) 0.00117 0.69377 167 H 7 S Ryd( 3S) 0.00012 1.84842 168 H 7 px Ryd( 3p) 0.00037 4.18141 169 H 7 px Ryd( 2p) 0.00002 3.31498 170 H 7 py Ryd( 3p) 0.00002 3.94797 171 H 7 py Ryd( 2p) 0.00012 1.54126 172 H 7 pz Ryd( 3p) 0.00021 4.08113 173 H 7 pz Ryd( 2p) 0.00004 2.45558 174 H 7 dxy Ryd( 3d) 0.00007 3.81082 175 H 7 dxz Ryd( 3d) 0.00011 4.10782 176 H 7 dyz Ryd( 3d) 0.00001 3.66303 177 H 7 dx2y2 Ryd( 3d) 0.00006 3.87218 178 H 7 dz2 Ryd( 3d) 0.00009 3.81357 179 H 8 S Val( 1S) 0.79473 0.04691 180 H 8 S Ryd( 2S) 0.00117 0.69377 181 H 8 S Ryd( 3S) 0.00012 1.84842 182 H 8 px Ryd( 3p) 0.00037 4.18141 183 H 8 px Ryd( 2p) 0.00002 3.31498 184 H 8 py Ryd( 3p) 0.00002 3.94797 185 H 8 py Ryd( 2p) 0.00012 1.54126 186 H 8 pz Ryd( 3p) 0.00021 4.08113 187 H 8 pz Ryd( 2p) 0.00004 2.45558 188 H 8 dxy Ryd( 3d) 0.00007 3.81082 189 H 8 dxz Ryd( 3d) 0.00011 4.10782 190 H 8 dyz Ryd( 3d) 0.00001 3.66303 191 H 8 dx2y2 Ryd( 3d) 0.00006 3.87218 192 H 8 dz2 Ryd( 3d) 0.00009 3.81357 193 H 9 S Val( 1S) 0.84798 0.01456 194 H 9 S Ryd( 2S) 0.00216 0.66615 195 H 9 S Ryd( 3S) 0.00014 1.91285 196 H 9 px Ryd( 3p) 0.00043 4.40521 197 H 9 px Ryd( 2p) 0.00010 3.28725 198 H 9 py Ryd( 3p) 0.00005 3.63540 199 H 9 py Ryd( 2p) 0.00026 1.95849 200 H 9 pz Ryd( 3p) 0.00026 4.06313 201 H 9 pz Ryd( 2p) 0.00015 2.71764 202 H 9 dxy Ryd( 3d) 0.00006 3.80386 203 H 9 dxz Ryd( 3d) 0.00014 4.11687 204 H 9 dyz Ryd( 3d) 0.00004 3.66419 205 H 9 dx2y2 Ryd( 3d) 0.00009 3.86063 206 H 9 dz2 Ryd( 3d) 0.00009 3.81592 207 H 10 S Val( 1S) 0.84798 0.01456 208 H 10 S Ryd( 2S) 0.00216 0.66615 209 H 10 S Ryd( 3S) 0.00014 1.91285 210 H 10 px Ryd( 3p) 0.00043 4.40521 211 H 10 px Ryd( 2p) 0.00010 3.28725 212 H 10 py Ryd( 3p) 0.00005 3.63540 213 H 10 py Ryd( 2p) 0.00026 1.95849 214 H 10 pz Ryd( 3p) 0.00026 4.06313 215 H 10 pz Ryd( 2p) 0.00015 2.71764 216 H 10 dxy Ryd( 3d) 0.00006 3.80386 217 H 10 dxz Ryd( 3d) 0.00014 4.11687 218 H 10 dyz Ryd( 3d) 0.00004 3.66419 219 H 10 dx2y2 Ryd( 3d) 0.00009 3.86063 220 H 10 dz2 Ryd( 3d) 0.00009 3.81592 221 H 11 S Val( 1S) 0.84798 0.01456 222 H 11 S Ryd( 2S) 0.00216 0.66615 223 H 11 S Ryd( 3S) 0.00014 1.91285 224 H 11 px Ryd( 3p) 0.00043 4.40521 225 H 11 px Ryd( 2p) 0.00010 3.28725 226 H 11 py Ryd( 3p) 0.00005 3.63540 227 H 11 py Ryd( 2p) 0.00026 1.95849 228 H 11 pz Ryd( 3p) 0.00026 4.06313 229 H 11 pz Ryd( 2p) 0.00015 2.71764 230 H 11 dxy Ryd( 3d) 0.00006 3.80386 231 H 11 dxz Ryd( 3d) 0.00014 4.11687 232 H 11 dyz Ryd( 3d) 0.00004 3.66419 233 H 11 dx2y2 Ryd( 3d) 0.00009 3.86063 234 H 11 dz2 Ryd( 3d) 0.00009 3.81592 235 H 12 S Val( 1S) 0.84798 0.01456 236 H 12 S Ryd( 2S) 0.00216 0.66615 237 H 12 S Ryd( 3S) 0.00014 1.91285 238 H 12 px Ryd( 3p) 0.00043 4.40521 239 H 12 px Ryd( 2p) 0.00010 3.28725 240 H 12 py Ryd( 3p) 0.00005 3.63540 241 H 12 py Ryd( 2p) 0.00026 1.95849 242 H 12 pz Ryd( 3p) 0.00026 4.06313 243 H 12 pz Ryd( 2p) 0.00015 2.71764 244 H 12 dxy Ryd( 3d) 0.00006 3.80386 245 H 12 dxz Ryd( 3d) 0.00014 4.11687 246 H 12 dyz Ryd( 3d) 0.00004 3.66419 247 H 12 dx2y2 Ryd( 3d) 0.00009 3.86063 248 H 12 dz2 Ryd( 3d) 0.00009 3.81592 249 H 13 S Val( 1S) 0.79473 0.04691 250 H 13 S Ryd( 2S) 0.00117 0.69377 251 H 13 S Ryd( 3S) 0.00012 1.84842 252 H 13 px Ryd( 3p) 0.00037 4.18141 253 H 13 px Ryd( 2p) 0.00002 3.31498 254 H 13 py Ryd( 3p) 0.00002 3.94797 255 H 13 py Ryd( 2p) 0.00012 1.54126 256 H 13 pz Ryd( 3p) 0.00021 4.08113 257 H 13 pz Ryd( 2p) 0.00004 2.45558 258 H 13 dxy Ryd( 3d) 0.00007 3.81082 259 H 13 dxz Ryd( 3d) 0.00011 4.10782 260 H 13 dyz Ryd( 3d) 0.00001 3.66303 261 H 13 dx2y2 Ryd( 3d) 0.00006 3.87218 262 H 13 dz2 Ryd( 3d) 0.00009 3.81357 263 H 14 S Val( 1S) 0.79736 0.03904 264 H 14 S Ryd( 2S) 0.00057 0.54822 265 H 14 S Ryd( 3S) 0.00013 1.99012 266 H 14 px Ryd( 3p) 0.00002 3.92019 267 H 14 px Ryd( 2p) 0.00004 1.52290 268 H 14 py Ryd( 3p) 0.00044 4.28284 269 H 14 py Ryd( 2p) 0.00006 3.45887 270 H 14 pz Ryd( 3p) 0.00016 4.04828 271 H 14 pz Ryd( 2p) 0.00008 2.20419 272 H 14 dxy Ryd( 3d) 0.00010 3.83125 273 H 14 dxz Ryd( 3d) 0.00002 3.60937 274 H 14 dyz Ryd( 3d) 0.00009 4.08890 275 H 14 dx2y2 Ryd( 3d) 0.00006 3.91042 276 H 14 dz2 Ryd( 3d) 0.00007 3.77293 277 H 15 S Val( 1S) 0.79473 0.04691 278 H 15 S Ryd( 2S) 0.00117 0.69377 279 H 15 S Ryd( 3S) 0.00012 1.84842 280 H 15 px Ryd( 3p) 0.00037 4.18141 281 H 15 px Ryd( 2p) 0.00002 3.31498 282 H 15 py Ryd( 3p) 0.00002 3.94797 283 H 15 py Ryd( 2p) 0.00012 1.54126 284 H 15 pz Ryd( 3p) 0.00021 4.08113 285 H 15 pz Ryd( 2p) 0.00004 2.45558 286 H 15 dxy Ryd( 3d) 0.00007 3.81082 287 H 15 dxz Ryd( 3d) 0.00011 4.10782 288 H 15 dyz Ryd( 3d) 0.00001 3.66303 289 H 15 dx2y2 Ryd( 3d) 0.00006 3.87218 290 H 15 dz2 Ryd( 3d) 0.00009 3.81357 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom O 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom H 6 Population inversion found on atom H 7 Population inversion found on atom H 8 Population inversion found on atom H 9 Population inversion found on atom H 10 Population inversion found on atom H 11 Population inversion found on atom H 12 Population inversion found on atom H 13 Population inversion found on atom H 14 Population inversion found on atom H 15 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.59672 1.99951 4.58986 0.00735 6.59672 C 2 -0.02659 1.99941 4.00858 0.01859 6.02659 O 3 -0.55868 1.99980 6.54036 0.01852 8.55868 C 4 -0.02659 1.99941 4.00858 0.01859 6.02659 C 5 -0.59672 1.99951 4.58986 0.00735 6.59672 H 6 0.20081 0.00000 0.79736 0.00184 0.79919 H 7 0.20286 0.00000 0.79473 0.00241 0.79714 H 8 0.20286 0.00000 0.79473 0.00241 0.79714 H 9 0.14806 0.00000 0.84798 0.00396 0.85194 H 10 0.14806 0.00000 0.84798 0.00396 0.85194 H 11 0.14806 0.00000 0.84798 0.00396 0.85194 H 12 0.14806 0.00000 0.84798 0.00396 0.85194 H 13 0.20286 0.00000 0.79473 0.00241 0.79714 H 14 0.20081 0.00000 0.79736 0.00184 0.79919 H 15 0.20286 0.00000 0.79473 0.00241 0.79714 ======================================================================= * Total * 0.00000 9.99763 31.90279 0.09958 42.00000 Natural Population -------------------------------------------------------- Core 9.99763 ( 99.9763% of 10) Valence 31.90279 ( 99.6962% of 32) Natural Minimal Basis 41.90042 ( 99.7629% of 42) Natural Rydberg Basis 0.09958 ( 0.2371% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.10)2p( 3.49) C 2 [core]2S( 1.01)2p( 3.00)3S( 0.01)3p( 0.01) O 3 [core]2S( 1.62)2p( 4.92)3p( 0.01)3d( 0.01) C 4 [core]2S( 1.01)2p( 3.00)3S( 0.01)3p( 0.01) C 5 [core]2S( 1.10)2p( 3.49) H 6 1S( 0.80) H 7 1S( 0.79) H 8 1S( 0.79) H 9 1S( 0.85) H 10 1S( 0.85) H 11 1S( 0.85) H 12 1S( 0.85) H 13 1S( 0.79) H 14 1S( 0.80) H 15 1S( 0.79) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.71651 0.28349 5 14 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99762 ( 99.976% of 10) Valence Lewis 31.71889 ( 99.122% of 32) ================== ============================ Total Lewis 41.71651 ( 99.325% of 42) ----------------------------------------------------- Valence non-Lewis 0.22317 ( 0.531% of 42) Rydberg non-Lewis 0.06032 ( 0.144% of 42) ================== ============================ Total non-Lewis 0.28349 ( 0.675% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99015) BD ( 1) C 1 - C 2 ( 49.97%) 0.7069* C 1 s( 29.07%)p 2.44( 70.89%)d 0.00( 0.04%) f 0.00( 0.01%) 0.0002 0.5386 -0.0252 -0.0010 0.0000 0.0000 0.0000 -0.6594 0.0082 0.0069 -0.5234 0.0065 0.0020 0.0000 0.0000 0.0000 0.0000 0.0154 -0.0027 -0.0101 0.0028 0.0015 0.0011 0.0008 0.0000 -0.0002 0.0072 0.0000 0.0000 -0.0003 ( 50.03%) 0.7073* C 2 s( 29.74%)p 2.36( 70.22%)d 0.00( 0.03%) f 0.00( 0.00%) -0.0001 0.5441 -0.0375 0.0011 0.0000 0.0000 0.0000 0.6698 0.0041 -0.0074 0.5035 -0.0042 -0.0022 0.0000 0.0000 0.0000 0.0000 0.0150 -0.0061 -0.0062 0.0053 0.0015 -0.0042 0.0007 0.0000 -0.0003 -0.0067 0.0000 0.0000 -0.0002 2. (1.98884) BD ( 1) C 1 - H 13 ( 60.26%) 0.7763* C 1 s( 23.86%)p 3.19( 76.09%)d 0.00( 0.05%) f 0.00( 0.01%) 0.0000 0.4884 0.0080 0.0002 0.7068 0.0064 0.0020 -0.0072 -0.0064 0.0009 0.5110 -0.0024 0.0012 -0.0006 0.0007 0.0179 -0.0004 -0.0009 -0.0003 0.0128 0.0004 -0.0005 -0.0003 0.0007 -0.0001 -0.0003 0.0084 0.0012 -0.0012 -0.0004 ( 39.74%) 0.6304* H 13 s( 99.91%)p 0.00( 0.07%)d 0.00( 0.02%) 0.9996 0.0018 0.0003 -0.0210 0.0023 -0.0002 0.0021 -0.0154 0.0009 0.0003 0.0111 0.0000 0.0079 0.0004 3. (1.98563) BD ( 1) C 1 - H 14 ( 59.92%) 0.7741* C 1 s( 23.27%)p 3.30( 76.68%)d 0.00( 0.05%) f 0.00( 0.01%) -0.0001 0.4823 0.0066 0.0005 0.0000 0.0000 0.0000 0.7509 -0.0029 0.0005 -0.4503 -0.0093 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0186 -0.0009 -0.0127 0.0009 -0.0006 0.0005 -0.0014 0.0000 -0.0017 0.0076 0.0000 0.0000 -0.0003 ( 40.08%) 0.6331* H 14 s( 99.91%)p 0.00( 0.07%)d 0.00( 0.02%) 0.9996 0.0000 0.0003 0.0000 0.0000 -0.0226 0.0021 0.0132 -0.0025 0.0000 0.0000 -0.0101 -0.0085 -0.0017 4. (1.98884) BD ( 1) C 1 - H 15 ( 60.26%) 0.7763* C 1 s( 23.86%)p 3.19( 76.09%)d 0.00( 0.05%) f 0.00( 0.01%) 0.0000 -0.4884 -0.0080 -0.0002 0.7068 0.0064 0.0020 0.0072 0.0064 -0.0009 -0.5110 0.0024 -0.0012 -0.0006 0.0007 0.0179 -0.0004 0.0009 0.0003 -0.0128 -0.0004 0.0005 0.0003 -0.0007 -0.0001 0.0003 -0.0084 0.0012 -0.0012 0.0004 ( 39.74%) 0.6304* H 15 s( 99.91%)p 0.00( 0.07%)d 0.00( 0.02%) -0.9996 -0.0018 -0.0003 -0.0210 0.0023 0.0002 -0.0021 0.0154 -0.0009 0.0003 0.0111 0.0000 -0.0079 -0.0004 5. (1.98813) BD ( 1) C 2 - O 3 ( 33.43%) 0.5782* C 2 s( 23.08%)p 3.33( 76.78%)d 0.01( 0.13%) f 0.00( 0.00%) 0.0001 0.4788 -0.0393 -0.0064 0.0000 0.0000 0.0000 -0.7405 -0.0324 0.0113 0.4661 0.0323 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0259 0.0086 -0.0230 0.0023 -0.0029 -0.0020 0.0031 0.0000 0.0049 -0.0039 0.0000 0.0000 0.0008 ( 66.57%) 0.8159* O 3 s( 27.86%)p 2.59( 72.03%)d 0.00( 0.10%) f 0.00( 0.01%) -0.0001 0.5278 -0.0062 0.0000 0.0000 0.0000 0.0000 0.7064 -0.0175 -0.0003 -0.4701 -0.0018 0.0039 0.0000 0.0000 0.0000 0.0000 -0.0250 -0.0061 -0.0123 -0.0023 0.0142 -0.0020 0.0018 0.0000 -0.0016 0.0068 0.0000 0.0000 -0.0065 6. (1.98713) BD ( 1) C 2 - H 11 ( 58.20%) 0.7629* C 2 s( 23.78%)p 3.20( 76.15%)d 0.00( 0.06%) f 0.00( 0.01%) -0.0001 0.4868 0.0290 0.0013 -0.7066 0.0153 -0.0052 -0.0092 0.0070 0.0016 -0.5116 0.0054 -0.0037 0.0001 -0.0005 0.0196 -0.0034 0.0004 -0.0007 0.0148 -0.0006 0.0009 0.0017 -0.0006 -0.0003 0.0008 -0.0088 0.0001 0.0017 -0.0004 ( 41.80%) 0.6466* H 11 s( 99.91%)p 0.00( 0.07%)d 0.00( 0.02%) 0.9995 0.0057 0.0001 0.0199 -0.0068 -0.0008 0.0003 0.0149 -0.0069 -0.0001 0.0117 -0.0007 0.0077 0.0010 7. (1.98713) BD ( 1) C 2 - H 12 ( 58.20%) 0.7629* C 2 s( 23.78%)p 3.20( 76.15%)d 0.00( 0.06%) f 0.00( 0.01%) -0.0001 0.4868 0.0290 0.0013 0.7066 -0.0153 0.0052 -0.0092 0.0070 0.0016 -0.5116 0.0054 -0.0037 -0.0001 0.0005 -0.0196 0.0034 0.0004 -0.0007 0.0148 -0.0006 0.0009 0.0017 -0.0006 0.0003 0.0008 -0.0088 -0.0001 -0.0017 -0.0004 ( 41.80%) 0.6466* H 12 s( 99.91%)p 0.00( 0.07%)d 0.00( 0.02%) 0.9995 0.0057 0.0001 -0.0199 0.0068 -0.0008 0.0003 0.0149 -0.0069 0.0001 -0.0117 -0.0007 0.0077 0.0010 8. (1.98813) BD ( 1) O 3 - C 4 ( 66.57%) 0.8159* O 3 s( 27.86%)p 2.59( 72.03%)d 0.00( 0.10%) f 0.00( 0.01%) -0.0001 0.5278 -0.0062 0.0000 0.0000 0.0000 0.0000 -0.7064 0.0175 0.0003 -0.4701 -0.0018 0.0039 0.0000 0.0000 0.0000 0.0000 0.0250 0.0061 -0.0123 -0.0023 0.0142 -0.0020 0.0018 0.0000 0.0016 0.0068 0.0000 0.0000 0.0065 ( 33.43%) 0.5782* C 4 s( 23.08%)p 3.33( 76.78%)d 0.01( 0.13%) f 0.00( 0.00%) 0.0001 0.4788 -0.0393 -0.0064 0.0000 0.0000 0.0000 0.7405 0.0324 -0.0113 0.4661 0.0323 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0259 -0.0086 -0.0230 0.0023 -0.0029 -0.0020 0.0031 0.0000 -0.0049 -0.0039 0.0000 0.0000 -0.0008 9. (1.99015) BD ( 1) C 4 - C 5 ( 50.03%) 0.7073* C 4 s( 29.74%)p 2.36( 70.22%)d 0.00( 0.03%) f 0.00( 0.00%) -0.0001 0.5441 -0.0375 0.0011 0.0000 0.0000 0.0000 -0.6698 -0.0041 0.0074 0.5035 -0.0042 -0.0022 0.0000 0.0000 0.0000 0.0000 -0.0150 0.0061 -0.0062 0.0053 0.0015 -0.0042 0.0007 0.0000 0.0003 -0.0067 0.0000 0.0000 0.0002 ( 49.97%) 0.7069* C 5 s( 29.07%)p 2.44( 70.89%)d 0.00( 0.04%) f 0.00( 0.01%) 0.0002 0.5386 -0.0252 -0.0010 0.0000 0.0000 0.0000 0.6594 -0.0082 -0.0069 -0.5234 0.0065 0.0020 0.0000 0.0000 0.0000 0.0000 -0.0154 0.0027 -0.0101 0.0028 0.0015 0.0011 0.0008 0.0000 0.0002 0.0072 0.0000 0.0000 0.0003 10. (1.98713) BD ( 1) C 4 - H 9 ( 58.20%) 0.7629* C 4 s( 23.78%)p 3.20( 76.15%)d 0.00( 0.06%) f 0.00( 0.01%) -0.0001 0.4868 0.0290 0.0013 -0.7066 0.0153 -0.0052 0.0092 -0.0070 -0.0016 -0.5116 0.0054 -0.0037 -0.0001 0.0005 0.0196 -0.0034 -0.0004 0.0007 0.0148 -0.0006 0.0009 0.0017 -0.0006 -0.0003 -0.0008 -0.0088 -0.0001 0.0017 0.0004 ( 41.80%) 0.6466* H 9 s( 99.91%)p 0.00( 0.07%)d 0.00( 0.02%) 0.9995 0.0057 0.0001 0.0199 -0.0068 0.0008 -0.0003 0.0149 -0.0069 0.0001 0.0117 0.0007 0.0077 0.0010 11. (1.98713) BD ( 1) C 4 - H 10 ( 58.20%) 0.7629* C 4 s( 23.78%)p 3.20( 76.15%)d 0.00( 0.06%) f 0.00( 0.01%) -0.0001 0.4868 0.0290 0.0013 0.7066 -0.0153 0.0052 0.0092 -0.0070 -0.0016 -0.5116 0.0054 -0.0037 0.0001 -0.0005 -0.0196 0.0034 -0.0004 0.0007 0.0148 -0.0006 0.0009 0.0017 -0.0006 0.0003 -0.0008 -0.0088 0.0001 -0.0017 0.0004 ( 41.80%) 0.6466* H 10 s( 99.91%)p 0.00( 0.07%)d 0.00( 0.02%) 0.9995 0.0057 0.0001 -0.0199 0.0068 0.0008 -0.0003 0.0149 -0.0069 -0.0001 -0.0117 0.0007 0.0077 0.0010 12. (1.98563) BD ( 1) C 5 - H 6 ( 59.92%) 0.7741* C 5 s( 23.27%)p 3.30( 76.68%)d 0.00( 0.05%) f 0.00( 0.01%) 0.0001 -0.4823 -0.0066 -0.0005 0.0000 0.0000 0.0000 0.7509 -0.0029 0.0005 0.4503 0.0093 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0186 -0.0009 0.0127 -0.0009 0.0006 -0.0005 0.0014 0.0000 -0.0017 -0.0076 0.0000 0.0000 -0.0003 ( 40.08%) 0.6331* H 6 s( 99.91%)p 0.00( 0.07%)d 0.00( 0.02%) -0.9996 0.0000 -0.0003 0.0000 0.0000 -0.0226 0.0021 -0.0132 0.0025 0.0000 0.0000 -0.0101 0.0085 0.0017 13. (1.98884) BD ( 1) C 5 - H 7 ( 60.26%) 0.7763* C 5 s( 23.86%)p 3.19( 76.09%)d 0.00( 0.05%) f 0.00( 0.01%) 0.0000 0.4884 0.0080 0.0002 0.7068 0.0064 0.0020 0.0072 0.0064 -0.0009 0.5110 -0.0024 0.0012 0.0006 -0.0007 0.0179 -0.0004 0.0009 0.0003 0.0128 0.0004 -0.0005 -0.0003 0.0007 -0.0001 0.0003 0.0084 -0.0012 -0.0012 0.0004 ( 39.74%) 0.6304* H 7 s( 99.91%)p 0.00( 0.07%)d 0.00( 0.02%) 0.9996 0.0018 0.0003 -0.0210 0.0023 0.0002 -0.0021 -0.0154 0.0009 -0.0003 0.0111 0.0000 0.0079 0.0004 14. (1.98884) BD ( 1) C 5 - H 8 ( 60.26%) 0.7763* C 5 s( 23.86%)p 3.19( 76.09%)d 0.00( 0.05%) f 0.00( 0.01%) 0.0000 -0.4884 -0.0080 -0.0002 0.7068 0.0064 0.0020 -0.0072 -0.0064 0.0009 -0.5110 0.0024 -0.0012 0.0006 -0.0007 0.0179 -0.0004 -0.0009 -0.0003 -0.0128 -0.0004 0.0005 0.0003 -0.0007 -0.0001 -0.0003 -0.0084 -0.0012 -0.0012 -0.0004 ( 39.74%) 0.6304* H 8 s( 99.91%)p 0.00( 0.07%)d 0.00( 0.02%) -0.9996 -0.0018 -0.0003 -0.0210 0.0023 -0.0002 0.0021 0.0154 -0.0009 -0.0003 0.0111 0.0000 -0.0079 -0.0004 15. (1.99950) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0001 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 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99941) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 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 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99980) CR ( 1) O 3 s(100.00%) 1.0000 0.0001 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 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 18. (1.99941) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 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 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99950) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0001 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 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.96818) LP ( 1) O 3 s( 44.26%)p 1.26( 55.67%)d 0.00( 0.07%) f 0.00( 0.00%) -0.0001 0.6653 0.0049 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7460 0.0114 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0025 0.0012 -0.0252 0.0038 0.0013 0.0000 0.0000 -0.0028 0.0000 0.0000 0.0000 21. (1.91903) LP ( 2) O 3 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.09%) f 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.9995 0.0079 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0289 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0020 0.0000 0.0000 0.0000 -0.0102 0.0000 22. (0.00222) RY*( 1) C 1 s( 13.26%)p 6.21( 82.39%)d 0.25( 3.36%) f 0.07( 0.99%) 0.0000 -0.0007 0.3619 -0.0403 0.0000 0.0000 0.0000 -0.0056 -0.7766 0.0424 -0.0160 0.4677 0.0100 0.0000 0.0000 0.0000 0.0000 0.0740 0.0227 0.1165 -0.0022 0.1183 -0.0011 0.0827 0.0000 0.0401 0.0348 0.0000 0.0000 -0.0160 23. (0.00074) RY*( 2) C 1 s( 0.00%)p 1.00( 82.59%)d 0.12( 10.22%) f 0.09( 7.19%) 0.0000 0.0000 0.0000 0.0000 -0.0147 0.9084 0.0237 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1750 -0.0788 0.2376 -0.0944 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0439 0.0000 0.0000 0.2128 -0.1571 0.0000 24. (0.00023) RY*( 3) C 1 s( 20.82%)p 3.48( 72.37%)d 0.20( 4.09%) f 0.13( 2.72%) 0.0000 -0.0027 0.4514 -0.0659 0.0000 0.0000 0.0000 -0.0173 -0.2084 0.2611 -0.0121 -0.7463 0.2340 0.0000 0.0000 0.0000 0.0000 0.0331 0.1446 0.0541 0.0159 0.0348 0.1206 -0.0730 0.0000 -0.0577 -0.0600 0.0000 0.0000 -0.1221 25. (0.00021) RY*( 4) C 1 s( 0.00%)p 1.00( 11.60%)d 5.81( 67.44%) f 1.81( 20.96%) 0.0000 0.0000 0.0000 0.0000 -0.0148 -0.2524 -0.2281 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3301 -0.0115 0.6959 0.2849 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2885 0.0000 0.0000 -0.0265 -0.3545 0.0000 26. (0.00016) RY*( 5) C 1 s( 8.17%)p 2.23( 18.24%)d 6.91( 56.43%) f 2.10( 17.16%) 0.0000 0.0000 0.2598 0.1191 0.0000 0.0000 0.0000 0.0134 0.3414 0.1003 0.0013 0.2287 -0.0575 0.0000 0.0000 0.0000 0.0000 0.5875 0.3007 -0.0777 0.0817 0.1416 0.3098 0.1307 0.0000 -0.3014 0.1856 0.0000 0.0000 -0.1710 27. (0.00005) RY*( 6) C 1 s( 4.81%)p 2.07( 9.96%)d11.82( 56.89%) f 5.89( 28.34%) 28. (0.00004) RY*( 7) C 1 s( 0.00%)p 1.00( 6.45%)d14.45( 93.16%) f 0.06( 0.40%) 29. (0.00000) RY*( 8) C 1 s( 0.96%)p99.99( 97.32%)d 1.25( 1.20%) f 0.55( 0.53%) 30. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 5.83%)d16.14( 94.16%) f 0.00( 0.00%) 31. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 82.91%)d 0.21( 17.09%) f 0.00( 0.00%) 32. (0.00000) RY*(11) C 1 s( 97.69%)p 0.01( 1.01%)d 0.01( 0.85%) f 0.00( 0.46%) 33. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 3.76%)d25.61( 96.24%) f 0.00( 0.00%) 34. (0.00000) RY*(13) C 1 s( 3.62%)p25.53( 92.30%)d 1.04( 3.75%) f 0.09( 0.33%) 35. (0.00000) RY*(14) C 1 s( 6.35%)p 0.19( 1.21%)d14.56( 92.43%) f 0.00( 0.02%) 36. (0.00000) RY*(15) C 1 s( 1.86%)p 0.54( 1.01%)d50.64( 93.95%) f 1.72( 3.19%) 37. (0.00000) RY*(16) C 1 s( 0.03%)p 2.52( 0.08%)d99.99( 98.82%) f32.26( 1.07%) 38. (0.00000) RY*(17) C 1 s( 1.04%)p 0.77( 0.80%)d94.45( 97.78%) f 0.38( 0.39%) 39. (0.00000) RY*(18) C 1 s( 38.30%)p 0.47( 18.09%)d 1.12( 42.89%) f 0.02( 0.72%) 40. (0.00000) RY*(19) C 1 s( 1.18%)p 2.47( 2.91%)d 3.72( 4.39%) f77.69( 91.53%) 41. (0.00000) RY*(20) C 1 s( 0.00%)p 1.00( 1.83%)d 4.29( 7.85%) f49.32( 90.32%) 42. (0.00000) RY*(21) C 1 s( 0.00%)p 1.00( 0.31%)d99.99( 38.07%) f99.99( 61.62%) 43. (0.00000) RY*(22) C 1 s( 0.41%)p 4.20( 1.72%)d 4.73( 1.93%) f99.99( 95.94%) 44. (0.00000) RY*(23) C 1 s( 0.00%)p 1.00( 4.31%)d 0.09( 0.37%) f22.09( 95.31%) 45. (0.00000) RY*(24) C 1 s( 0.00%)p 1.00( 0.78%)d17.10( 13.39%) f99.99( 85.82%) 46. (0.00000) RY*(25) C 1 s( 1.48%)p 0.32( 0.47%)d 2.08( 3.06%) f64.35( 94.99%) 47. (0.00454) RY*( 1) C 2 s( 55.18%)p 0.37( 20.64%)d 0.39( 21.54%) f 0.05( 2.64%) 0.0000 0.0086 0.7410 -0.0508 0.0000 0.0000 0.0000 -0.0107 0.4167 0.1031 0.0650 -0.0018 -0.1337 0.0000 0.0000 0.0000 0.0000 -0.2207 -0.0742 0.2022 -0.0033 0.3288 0.1105 -0.0423 0.0000 -0.1067 -0.0683 0.0000 0.0000 -0.0923 48. (0.00222) RY*( 2) C 2 s( 0.00%)p 1.00( 39.23%)d 1.50( 58.66%) f 0.05( 2.11%) 0.0000 0.0000 0.0000 0.0000 0.0285 0.6159 -0.1100 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5128 -0.2486 0.4996 -0.1107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0602 0.0000 0.0000 -0.1203 -0.0551 0.0000 49. (0.00136) RY*( 3) C 2 s( 1.89%)p45.36( 85.76%)d 5.84( 11.04%) f 0.69( 1.31%) 0.0000 -0.0161 -0.0142 0.1358 0.0000 0.0000 0.0000 0.0213 -0.1344 -0.0763 -0.0031 0.8887 0.2085 0.0000 0.0000 0.0000 0.0000 0.0528 0.0625 0.2238 0.0042 0.2305 -0.0226 -0.1096 0.0000 -0.0137 -0.0263 0.0000 0.0000 -0.0132 50. (0.00087) RY*( 4) C 2 s( 0.00%)p 1.00( 40.04%)d 1.31( 52.39%) f 0.19( 7.57%) 0.0000 0.0000 0.0000 0.0000 0.0148 0.6271 0.0834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7178 0.0811 0.0439 0.0106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0030 0.0000 0.0000 -0.0397 0.2723 0.0000 51. (0.00048) RY*( 5) C 2 s( 21.29%)p 3.43( 73.02%)d 0.19( 3.98%) f 0.08( 1.71%) 0.0000 0.0040 0.4543 -0.0803 0.0000 0.0000 0.0000 0.0105 -0.8047 -0.2218 0.0193 -0.1527 -0.0987 0.0000 0.0000 0.0000 0.0000 0.0522 0.0922 0.1435 -0.0512 0.0062 -0.0729 -0.0613 0.0000 -0.0614 0.0563 0.0000 0.0000 0.0802 52. (0.00033) RY*( 6) C 2 s( 2.18%)p 9.02( 19.69%)d33.97( 74.13%) f 1.83( 3.99%) 0.0000 0.0092 0.0264 0.1451 0.0000 0.0000 0.0000 -0.0432 0.2741 -0.3055 0.0214 -0.1614 0.0107 0.0000 0.0000 0.0000 0.0000 0.6829 -0.0914 0.3455 -0.0205 0.0267 -0.3823 -0.1267 0.0000 -0.1354 0.0209 0.0000 0.0000 0.0714 53. (0.00015) RY*( 7) C 2 s( 0.00%)p 1.00( 16.33%)d 4.41( 71.94%) f 0.72( 11.74%) 0.0000 0.0000 0.0000 0.0000 0.0113 -0.1988 -0.3516 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0549 0.6626 0.5069 0.1429 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0908 0.0000 0.0000 -0.3183 0.0883 0.0000 54. (0.00006) RY*( 8) C 2 s( 4.56%)p15.05( 68.61%)d 1.92( 8.77%) f 3.96( 18.06%) 55. (0.00002) RY*( 9) C 2 s( 0.00%)p 1.00( 16.32%)d 4.51( 73.56%) f 0.62( 10.11%) 56. (0.00001) RY*(10) C 2 s( 87.96%)p 0.06( 5.03%)d 0.06( 5.64%) f 0.02( 1.37%) 57. (0.00000) RY*(11) C 2 s( 3.67%)p24.85( 91.22%)d 0.34( 1.23%) f 1.05( 3.87%) 58. (0.00000) RY*(12) C 2 s( 0.00%)p 1.00( 1.21%)d81.63( 98.77%) f 0.01( 0.02%) 59. (0.00000) RY*(13) C 2 s( 0.00%)p 1.00( 85.87%)d 0.14( 11.77%) f 0.03( 2.36%) 60. (0.00000) RY*(14) C 2 s( 0.09%)p52.55( 4.77%)d99.99( 94.46%) f 7.38( 0.67%) 61. (0.00001) RY*(15) C 2 s( 12.06%)p 0.28( 3.37%)d 6.94( 83.67%) f 0.07( 0.89%) 62. (0.00000) RY*(16) C 2 s( 0.11%)p 4.18( 0.46%)d99.99( 99.28%) f 1.34( 0.15%) 63. (0.00001) RY*(17) C 2 s( 7.62%)p 0.93( 7.08%)d11.20( 85.27%) f 0.00( 0.03%) 64. (0.00001) RY*(18) C 2 s( 0.26%)p 5.88( 1.52%)d99.99( 97.77%) f 1.75( 0.45%) 65. (0.00000) RY*(19) C 2 s( 1.25%)p11.45( 14.31%)d 6.69( 8.36%) f60.87( 76.08%) 66. (0.00000) RY*(20) C 2 s( 0.00%)p 1.00( 0.29%)d15.25( 4.41%) f99.99( 95.30%) 67. (0.00000) RY*(21) C 2 s( 1.38%)p 0.89( 1.23%)d 1.94( 2.67%) f68.82( 94.73%) 68. (0.00000) RY*(22) C 2 s( 0.11%)p26.43( 3.04%)d 0.60( 0.07%) f99.99( 96.78%) 69. (0.00000) RY*(23) C 2 s( 0.00%)p 1.00( 0.50%)d35.44( 17.63%) f99.99( 81.87%) 70. (0.00000) RY*(24) C 2 s( 0.00%)p 1.00( 0.29%)d36.81( 10.79%) f99.99( 88.92%) 71. (0.00000) RY*(25) C 2 s( 0.00%)p 1.00( 0.85%)d 2.23( 1.90%) f99.99( 97.25%) 72. (0.00453) RY*( 1) O 3 s( 13.06%)p 6.29( 82.20%)d 0.36( 4.73%) f 0.00( 0.02%) 0.0000 -0.0014 0.3598 0.0338 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9064 0.0172 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1683 0.0401 0.1017 0.0835 0.0130 0.0000 0.0000 0.0016 0.0000 0.0000 0.0000 73. (0.00398) RY*( 2) O 3 s( 0.00%)p 1.00( 98.08%)d 0.01( 1.43%) f 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 -0.0054 0.9902 -0.0185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1121 0.0420 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0252 0.0000 0.0000 0.0000 -0.0653 0.0000 74. (0.00142) RY*( 3) O 3 s( 0.00%)p 1.00( 88.29%)d 0.13( 11.59%) f 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0113 0.9391 -0.0301 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3392 -0.0295 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0106 0.0000 0.0000 0.0000 0.0330 75. (0.00077) RY*( 4) O 3 s( 72.23%)p 0.17( 12.58%)d 0.19( 13.46%) f 0.02( 1.73%) 0.0000 0.0005 0.8450 -0.0909 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0067 -0.3123 0.1682 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1886 0.0608 0.2374 -0.1974 0.0559 0.0000 0.0000 0.1189 0.0000 0.0000 0.0000 76. (0.00010) RY*( 5) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00( 99.70%) f 0.00( 0.30%) 77. (0.00005) RY*( 6) O 3 s( 0.00%)p 1.00( 11.88%)d 7.07( 83.94%) f 0.35( 4.18%) 78. (0.00006) RY*( 7) O 3 s( 0.00%)p 1.00( 10.73%)d 7.48( 80.23%) f 0.84( 9.04%) 79. (0.00003) RY*( 8) O 3 s( 21.84%)p 0.13( 2.84%)d 2.96( 64.62%) f 0.49( 10.70%) 80. (0.00001) RY*( 9) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) f 0.00( 0.00%) 81. (0.00000) RY*(10) O 3 s( 82.63%)p 0.00( 0.36%)d 0.21( 16.99%) f 0.00( 0.02%) 82. (0.00001) RY*(11) O 3 s( 0.00%)p 1.00( 98.69%)d 0.01( 1.23%) f 0.00( 0.08%) 83. (0.00000) RY*(12) O 3 s( 0.00%)p 1.00( 3.10%)d31.21( 96.90%) f 0.00( 0.00%) 84. (0.00000) RY*(13) O 3 s( 0.00%)p 1.00( 86.24%)d 0.16( 13.76%) f 0.00( 0.00%) 85. (0.00001) RY*(14) O 3 s( 0.00%)p 1.00( 0.77%)d99.99( 98.99%) f 0.30( 0.23%) 86. (0.00001) RY*(15) O 3 s( 3.95%)p 0.72( 2.84%)d22.26( 87.83%) f 1.36( 5.38%) 87. (0.00000) RY*(16) O 3 s( 0.30%)p 0.24( 0.07%)d99.99( 99.58%) f 0.15( 0.04%) 88. (0.00001) RY*(17) O 3 s( 2.33%)p41.65( 97.22%)d 0.16( 0.38%) f 0.03( 0.06%) 89. (0.00000) RY*(18) O 3 s( 1.47%)p 1.27( 1.87%)d65.60( 96.66%) f 0.00( 0.00%) 90. (0.00000) RY*(19) O 3 s( 0.14%)p 0.86( 0.12%)d24.16( 3.36%) f99.99( 96.38%) 91. (0.00000) RY*(20) O 3 s( 0.00%)p 1.00( 0.20%)d 6.82( 1.39%) f99.99( 98.41%) 92. (0.00000) RY*(21) O 3 s( 0.00%)p 1.00( 0.13%)d12.46( 1.63%) f99.99( 98.24%) 93. (0.00000) RY*(22) O 3 s( 2.07%)p 0.01( 0.02%)d 5.91( 12.25%) f41.31( 85.66%) 94. (0.00000) RY*(23) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00( 0.30%) f99.99( 99.70%) 95. (0.00000) RY*(24) O 3 s( 0.00%)p 1.00( 0.60%)d 4.17( 2.49%) f99.99( 96.91%) 96. (0.00000) RY*(25) O 3 s( 0.00%)p 1.00( 1.53%)d 4.05( 6.19%) f60.33( 92.28%) 97. (0.00454) RY*( 1) C 4 s( 55.18%)p 0.37( 20.64%)d 0.39( 21.54%) f 0.05( 2.64%) 0.0000 0.0086 0.7410 -0.0508 0.0000 0.0000 0.0000 0.0107 -0.4167 -0.1031 0.0650 -0.0018 -0.1337 0.0000 0.0000 0.0000 0.0000 0.2207 0.0742 0.2022 -0.0033 0.3288 0.1105 -0.0423 0.0000 0.1067 -0.0683 0.0000 0.0000 0.0923 98. (0.00222) RY*( 2) C 4 s( 0.00%)p 1.00( 39.23%)d 1.50( 58.66%) f 0.05( 2.11%) 0.0000 0.0000 0.0000 0.0000 0.0285 0.6159 -0.1100 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5128 0.2486 0.4996 -0.1107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0602 0.0000 0.0000 0.1203 -0.0551 0.0000 99. (0.00136) RY*( 3) C 4 s( 1.89%)p45.36( 85.76%)d 5.84( 11.04%) f 0.69( 1.31%) 0.0000 -0.0161 -0.0142 0.1358 0.0000 0.0000 0.0000 -0.0213 0.1344 0.0763 -0.0031 0.8887 0.2085 0.0000 0.0000 0.0000 0.0000 -0.0528 -0.0625 0.2238 0.0042 0.2305 -0.0226 -0.1096 0.0000 0.0137 -0.0263 0.0000 0.0000 0.0132 100. (0.00087) RY*( 4) C 4 s( 0.00%)p 1.00( 40.04%)d 1.31( 52.39%) f 0.19( 7.57%) 0.0000 0.0000 0.0000 0.0000 -0.0148 -0.6271 -0.0834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7178 0.0811 -0.0439 -0.0106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0030 0.0000 0.0000 -0.0397 -0.2723 0.0000 101. (0.00048) RY*( 5) C 4 s( 21.29%)p 3.43( 73.02%)d 0.19( 3.98%) f 0.08( 1.71%) 0.0000 0.0040 0.4543 -0.0803 0.0000 0.0000 0.0000 -0.0105 0.8047 0.2218 0.0193 -0.1527 -0.0987 0.0000 0.0000 0.0000 0.0000 -0.0522 -0.0922 0.1435 -0.0512 0.0062 -0.0729 -0.0613 0.0000 0.0614 0.0563 0.0000 0.0000 -0.0802 102. (0.00033) RY*( 6) C 4 s( 2.18%)p 9.02( 19.69%)d33.97( 74.13%) f 1.83( 3.99%) 0.0000 0.0092 0.0264 0.1451 0.0000 0.0000 0.0000 0.0432 -0.2741 0.3055 0.0214 -0.1614 0.0107 0.0000 0.0000 0.0000 0.0000 -0.6829 0.0914 0.3455 -0.0205 0.0267 -0.3823 -0.1267 0.0000 0.1354 0.0209 0.0000 0.0000 -0.0714 103. (0.00015) RY*( 7) C 4 s( 0.00%)p 1.00( 16.33%)d 4.41( 71.94%) f 0.72( 11.74%) 0.0000 0.0000 0.0000 0.0000 -0.0113 0.1988 0.3516 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0549 0.6626 -0.5069 -0.1429 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0908 0.0000 0.0000 -0.3183 -0.0883 0.0000 104. (0.00006) RY*( 8) C 4 s( 4.56%)p15.05( 68.61%)d 1.92( 8.77%) f 3.96( 18.06%) 105. (0.00002) RY*( 9) C 4 s( 0.00%)p 1.00( 16.32%)d 4.51( 73.56%) f 0.62( 10.11%) 106. (0.00001) RY*(10) C 4 s( 87.96%)p 0.06( 5.03%)d 0.06( 5.64%) f 0.02( 1.37%) 107. (0.00000) RY*(11) C 4 s( 3.67%)p24.85( 91.22%)d 0.34( 1.23%) f 1.05( 3.87%) 108. (0.00000) RY*(12) C 4 s( 0.00%)p 1.00( 1.21%)d81.63( 98.77%) f 0.01( 0.02%) 109. (0.00000) RY*(13) C 4 s( 0.00%)p 1.00( 85.87%)d 0.14( 11.77%) f 0.03( 2.36%) 110. (0.00000) RY*(14) C 4 s( 0.09%)p52.55( 4.77%)d99.99( 94.46%) f 7.38( 0.67%) 111. (0.00001) RY*(15) C 4 s( 12.06%)p 0.28( 3.37%)d 6.94( 83.67%) f 0.07( 0.89%) 112. (0.00000) RY*(16) C 4 s( 0.11%)p 4.18( 0.46%)d99.99( 99.28%) f 1.34( 0.15%) 113. (0.00001) RY*(17) C 4 s( 7.62%)p 0.93( 7.08%)d11.20( 85.27%) f 0.00( 0.03%) 114. (0.00001) RY*(18) C 4 s( 0.26%)p 5.88( 1.52%)d99.99( 97.77%) f 1.75( 0.45%) 115. (0.00000) RY*(19) C 4 s( 1.25%)p11.45( 14.31%)d 6.69( 8.36%) f60.87( 76.08%) 116. (0.00000) RY*(20) C 4 s( 0.00%)p 1.00( 0.29%)d15.25( 4.41%) f99.99( 95.30%) 117. (0.00000) RY*(21) C 4 s( 1.38%)p 0.89( 1.23%)d 1.94( 2.67%) f68.82( 94.73%) 118. (0.00000) RY*(22) C 4 s( 0.11%)p26.43( 3.04%)d 0.60( 0.07%) f99.99( 96.78%) 119. (0.00000) RY*(23) C 4 s( 0.00%)p 1.00( 0.50%)d35.44( 17.63%) f99.99( 81.87%) 120. (0.00000) RY*(24) C 4 s( 0.00%)p 1.00( 0.29%)d36.81( 10.79%) f99.99( 88.92%) 121. (0.00000) RY*(25) C 4 s( 0.00%)p 1.00( 0.85%)d 2.23( 1.90%) f99.99( 97.25%) 122. (0.00222) RY*( 1) C 5 s( 13.26%)p 6.21( 82.39%)d 0.25( 3.36%) f 0.07( 0.99%) 0.0000 -0.0007 0.3619 -0.0403 0.0000 0.0000 0.0000 0.0056 0.7766 -0.0424 -0.0160 0.4677 0.0100 0.0000 0.0000 0.0000 0.0000 -0.0740 -0.0227 0.1165 -0.0022 0.1183 -0.0011 0.0827 0.0000 -0.0401 0.0348 0.0000 0.0000 0.0160 123. (0.00074) RY*( 2) C 5 s( 0.00%)p 1.00( 82.59%)d 0.12( 10.22%) f 0.09( 7.19%) 0.0000 0.0000 0.0000 0.0000 -0.0147 0.9084 0.0237 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1750 0.0788 0.2376 -0.0944 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0439 0.0000 0.0000 -0.2128 -0.1571 0.0000 124. (0.00023) RY*( 3) C 5 s( 20.82%)p 3.48( 72.37%)d 0.20( 4.09%) f 0.13( 2.72%) 0.0000 -0.0027 0.4514 -0.0659 0.0000 0.0000 0.0000 0.0173 0.2084 -0.2611 -0.0121 -0.7463 0.2340 0.0000 0.0000 0.0000 0.0000 -0.0331 -0.1446 0.0541 0.0159 0.0348 0.1206 -0.0730 0.0000 0.0577 -0.0600 0.0000 0.0000 0.1221 125. (0.00021) RY*( 4) C 5 s( 0.00%)p 1.00( 11.60%)d 5.81( 67.44%) f 1.81( 20.96%) 0.0000 0.0000 0.0000 0.0000 -0.0148 -0.2524 -0.2281 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3301 0.0115 0.6959 0.2849 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2885 0.0000 0.0000 0.0265 -0.3545 0.0000 126. (0.00016) RY*( 5) C 5 s( 8.17%)p 2.23( 18.24%)d 6.91( 56.43%) f 2.10( 17.16%) 0.0000 0.0000 0.2598 0.1191 0.0000 0.0000 0.0000 -0.0134 -0.3414 -0.1003 0.0013 0.2287 -0.0575 0.0000 0.0000 0.0000 0.0000 -0.5875 -0.3007 -0.0777 0.0817 0.1416 0.3098 0.1307 0.0000 0.3014 0.1856 0.0000 0.0000 0.1710 127. (0.00005) RY*( 6) C 5 s( 4.81%)p 2.07( 9.96%)d11.82( 56.89%) f 5.89( 28.34%) 128. (0.00004) RY*( 7) C 5 s( 0.00%)p 1.00( 6.45%)d14.45( 93.16%) f 0.06( 0.40%) 129. (0.00000) RY*( 8) C 5 s( 0.96%)p99.99( 97.32%)d 1.25( 1.20%) f 0.55( 0.53%) 130. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 5.83%)d16.14( 94.16%) f 0.00( 0.00%) 131. (0.00000) RY*(10) C 5 s( 0.00%)p 1.00( 82.91%)d 0.21( 17.09%) f 0.00( 0.00%) 132. (0.00000) RY*(11) C 5 s( 97.69%)p 0.01( 1.01%)d 0.01( 0.85%) f 0.00( 0.46%) 133. (0.00000) RY*(12) C 5 s( 0.00%)p 1.00( 3.76%)d25.61( 96.24%) f 0.00( 0.00%) 134. (0.00000) RY*(13) C 5 s( 3.62%)p25.53( 92.30%)d 1.04( 3.75%) f 0.09( 0.33%) 135. (0.00000) RY*(14) C 5 s( 6.35%)p 0.19( 1.21%)d14.56( 92.43%) f 0.00( 0.02%) 136. (0.00000) RY*(15) C 5 s( 1.86%)p 0.54( 1.01%)d50.64( 93.95%) f 1.72( 3.19%) 137. (0.00000) RY*(16) C 5 s( 0.03%)p 2.52( 0.08%)d99.99( 98.82%) f32.26( 1.07%) 138. (0.00000) RY*(17) C 5 s( 1.04%)p 0.77( 0.80%)d94.45( 97.78%) f 0.38( 0.39%) 139. (0.00000) RY*(18) C 5 s( 38.30%)p 0.47( 18.09%)d 1.12( 42.89%) f 0.02( 0.72%) 140. (0.00000) RY*(19) C 5 s( 1.18%)p 2.47( 2.91%)d 3.72( 4.39%) f77.69( 91.53%) 141. (0.00000) RY*(20) C 5 s( 0.00%)p 1.00( 1.83%)d 4.29( 7.85%) f49.32( 90.32%) 142. (0.00000) RY*(21) C 5 s( 0.00%)p 1.00( 0.31%)d99.99( 38.07%) f99.99( 61.62%) 143. (0.00000) RY*(22) C 5 s( 0.41%)p 4.20( 1.72%)d 4.73( 1.93%) f99.99( 95.94%) 144. (0.00000) RY*(23) C 5 s( 0.00%)p 1.00( 4.31%)d 0.09( 0.37%) f22.09( 95.31%) 145. (0.00000) RY*(24) C 5 s( 0.00%)p 1.00( 0.78%)d17.10( 13.39%) f99.99( 85.82%) 146. (0.00000) RY*(25) C 5 s( 1.48%)p 0.32( 0.47%)d 2.08( 3.06%) f64.35( 94.99%) 147. (0.00065) RY*( 1) H 6 s( 86.38%)p 0.11( 9.63%)d 0.05( 3.99%) 0.0039 0.9290 0.0283 0.0000 0.0000 -0.0599 0.1019 -0.1461 -0.2469 0.0000 0.0000 -0.0226 0.0623 0.1885 148. (0.00019) RY*( 2) H 6 s( 58.51%)p 0.56( 32.75%)d 0.15( 8.74%) -0.0078 -0.1720 0.7453 0.0000 0.0000 0.3377 0.3768 -0.0372 -0.2647 0.0000 0.0000 0.0880 -0.0216 0.2813 149. (0.00014) RY*( 3) H 6 s( 0.00%)p 1.00( 29.28%)d 2.42( 70.72%) 0.0000 0.0000 0.0000 -0.3781 -0.3871 0.0000 0.0000 0.0000 0.0000 0.8400 0.0395 0.0000 0.0000 0.0000 150. (0.00005) RY*( 4) H 6 s( 35.71%)p 1.49( 53.37%)d 0.31( 10.92%) 151. (0.00004) RY*( 5) H 6 s( 0.00%)p 1.00( 51.41%)d 0.94( 48.59%) 152. (0.00004) RY*( 6) H 6 s( 6.33%)p 4.86( 30.76%)d 9.94( 62.91%) 153. (0.00002) RY*( 7) H 6 s( 3.79%)p23.33( 88.33%)d 2.08( 7.89%) 154. (0.00000) RY*( 8) H 6 s( 4.95%)p15.65( 77.45%)d 3.56( 17.60%) 155. (0.00000) RY*( 9) H 6 s( 0.00%)p 1.00( 80.67%)d 0.24( 19.33%) 156. (0.00001) RY*(10) H 6 s( 0.00%)p 1.00( 38.64%)d 1.59( 61.36%) 157. (0.00000) RY*(11) H 6 s( 0.66%)p19.66( 13.01%)d99.99( 86.33%) 158. (0.00000) RY*(12) H 6 s( 2.16%)p 1.77( 3.83%)d43.56( 94.02%) 159. (0.00000) RY*(13) H 6 s( 1.60%)p56.82( 90.81%)d 4.75( 7.60%) 160. (0.00124) RY*( 1) H 7 s( 93.81%)p 0.06( 5.27%)d 0.01( 0.93%) 0.0010 0.9685 0.0059 0.0700 0.0747 0.0537 0.1890 0.0123 -0.0585 0.0595 -0.0580 -0.0333 -0.0163 -0.0316 161. (0.00018) RY*( 2) H 7 s( 57.18%)p 0.49( 28.17%)d 0.26( 14.65%) -0.0069 -0.0955 0.7501 -0.1349 -0.0280 0.1409 0.3216 -0.2537 -0.2739 0.2957 0.0610 0.0514 0.0597 -0.2217 162. (0.00013) RY*( 3) H 7 s( 0.11%)p99.99( 24.13%)d99.99( 75.76%) -0.0014 0.0322 0.0063 0.1802 0.1160 -0.2082 -0.2514 -0.2639 -0.1385 -0.4380 -0.0544 -0.1150 0.1510 -0.7258 163. (0.00006) RY*( 4) H 7 s( 12.06%)p 2.72( 32.77%)d 4.58( 55.18%) 164. (0.00007) RY*( 5) H 7 s( 23.22%)p 2.92( 67.88%)d 0.38( 8.90%) 165. (0.00002) RY*( 6) H 7 s( 0.62%)p99.99( 62.31%)d60.05( 37.07%) 166. (0.00000) RY*( 7) H 7 s( 3.96%)p20.81( 82.47%)d 3.42( 13.57%) 167. (0.00001) RY*( 8) H 7 s( 0.75%)p99.99( 92.77%)d 8.59( 6.47%) 168. (0.00000) RY*( 9) H 7 s( 0.18%)p99.99( 79.14%)d99.99( 20.68%) 169. (0.00000) RY*(10) H 7 s( 1.91%)p 4.25( 8.13%)d47.04( 89.95%) 170. (0.00000) RY*(11) H 7 s( 0.43%)p32.28( 13.84%)d99.99( 85.73%) 171. (0.00000) RY*(12) H 7 s( 1.83%)p 8.41( 15.36%)d45.34( 82.81%) 172. (0.00000) RY*(13) H 7 s( 4.04%)p21.73( 87.68%)d 2.05( 8.29%) 173. (0.00124) RY*( 1) H 8 s( 93.81%)p 0.06( 5.27%)d 0.01( 0.93%) 0.0010 0.9685 0.0059 -0.0700 -0.0747 0.0537 0.1890 0.0123 -0.0585 -0.0595 0.0580 -0.0333 -0.0163 -0.0316 174. (0.00018) RY*( 2) H 8 s( 57.18%)p 0.49( 28.17%)d 0.26( 14.65%) -0.0069 -0.0955 0.7501 0.1349 0.0280 0.1409 0.3216 -0.2537 -0.2739 -0.2957 -0.0610 0.0514 0.0597 -0.2217 175. (0.00013) RY*( 3) H 8 s( 0.11%)p99.99( 24.13%)d99.99( 75.76%) -0.0014 0.0322 0.0063 -0.1802 -0.1160 -0.2082 -0.2514 -0.2639 -0.1385 0.4380 0.0544 -0.1150 0.1510 -0.7258 176. (0.00006) RY*( 4) H 8 s( 12.06%)p 2.72( 32.77%)d 4.58( 55.18%) 177. (0.00007) RY*( 5) H 8 s( 23.22%)p 2.92( 67.88%)d 0.38( 8.90%) 178. (0.00002) RY*( 6) H 8 s( 0.62%)p99.99( 62.31%)d60.05( 37.07%) 179. (0.00000) RY*( 7) H 8 s( 3.96%)p20.81( 82.47%)d 3.42( 13.57%) 180. (0.00001) RY*( 8) H 8 s( 0.75%)p99.99( 92.77%)d 8.59( 6.47%) 181. (0.00000) RY*( 9) H 8 s( 0.18%)p99.99( 79.14%)d99.99( 20.68%) 182. (0.00000) RY*(10) H 8 s( 1.91%)p 4.25( 8.13%)d47.04( 89.95%) 183. (0.00000) RY*(11) H 8 s( 0.43%)p32.28( 13.84%)d99.99( 85.73%) 184. (0.00000) RY*(12) H 8 s( 1.83%)p 8.41( 15.36%)d45.34( 82.81%) 185. (0.00000) RY*(13) H 8 s( 4.04%)p21.73( 87.68%)d 2.05( 8.29%) 186. (0.00234) RY*( 1) H 9 s( 93.29%)p 0.06( 5.33%)d 0.01( 1.38%) -0.0020 0.9659 0.0027 -0.1335 -0.1362 -0.0183 -0.0314 -0.0013 0.1247 0.0737 -0.0485 0.0534 -0.0524 0.0204 187. (0.00037) RY*( 2) H 9 s( 9.82%)p 8.33( 81.82%)d 0.85( 8.36%) -0.0051 -0.0351 0.3113 0.1231 0.0020 -0.3080 -0.7314 0.3238 0.2614 0.0684 -0.0131 -0.1892 0.0466 -0.2019 188. (0.00020) RY*( 3) H 9 s( 32.29%)p 1.52( 49.16%)d 0.57( 18.55%) -0.0021 -0.0552 0.5656 -0.0616 -0.2027 0.0993 0.5148 0.2709 0.3136 0.0330 0.1475 0.0249 -0.1218 -0.3837 189. (0.00009) RY*( 4) H 9 s( 35.62%)p 0.41( 14.50%)d 1.40( 49.88%) 190. (0.00005) RY*( 5) H 9 s( 5.14%)p 1.94( 9.97%)d16.53( 84.89%) 191. (0.00006) RY*( 6) H 9 s( 6.83%)p 4.93( 33.66%)d 8.71( 59.51%) 192. (0.00003) RY*( 7) H 9 s( 3.18%)p25.11( 79.94%)d 5.30( 16.87%) 193. (0.00001) RY*( 8) H 9 s( 0.87%)p99.99( 90.37%)d10.03( 8.76%) 194. (0.00000) RY*( 9) H 9 s( 2.22%)p35.29( 78.49%)d 8.67( 19.28%) 195. (0.00001) RY*(10) H 9 s( 2.74%)p17.93( 49.17%)d17.53( 48.08%) 196. (0.00000) RY*(11) H 9 s( 0.53%)p21.38( 11.33%)d99.99( 88.14%) 197. (0.00000) RY*(12) H 9 s( 3.66%)p 1.97( 7.20%)d24.33( 89.13%) 198. (0.00000) RY*(13) H 9 s( 3.88%)p22.92( 88.97%)d 1.84( 7.14%) 199. (0.00234) RY*( 1) H 10 s( 93.29%)p 0.06( 5.33%)d 0.01( 1.38%) -0.0020 0.9659 0.0027 0.1335 0.1362 -0.0183 -0.0314 -0.0013 0.1247 -0.0737 0.0485 0.0534 -0.0524 0.0204 200. (0.00037) RY*( 2) H 10 s( 9.82%)p 8.33( 81.82%)d 0.85( 8.36%) -0.0051 -0.0351 0.3113 -0.1231 -0.0020 -0.3080 -0.7314 0.3238 0.2614 -0.0684 0.0131 -0.1892 0.0466 -0.2019 201. (0.00020) RY*( 3) H 10 s( 32.29%)p 1.52( 49.16%)d 0.57( 18.55%) -0.0021 -0.0552 0.5656 0.0616 0.2027 0.0993 0.5148 0.2709 0.3136 -0.0330 -0.1475 0.0249 -0.1218 -0.3837 202. (0.00009) RY*( 4) H 10 s( 35.62%)p 0.41( 14.50%)d 1.40( 49.88%) 203. (0.00005) RY*( 5) H 10 s( 5.14%)p 1.94( 9.97%)d16.53( 84.89%) 204. (0.00006) RY*( 6) H 10 s( 6.83%)p 4.93( 33.66%)d 8.71( 59.51%) 205. (0.00003) RY*( 7) H 10 s( 3.18%)p25.11( 79.94%)d 5.30( 16.87%) 206. (0.00001) RY*( 8) H 10 s( 0.87%)p99.99( 90.37%)d10.03( 8.76%) 207. (0.00000) RY*( 9) H 10 s( 2.22%)p35.29( 78.49%)d 8.67( 19.28%) 208. (0.00001) RY*(10) H 10 s( 2.74%)p17.93( 49.17%)d17.53( 48.08%) 209. (0.00000) RY*(11) H 10 s( 0.53%)p21.38( 11.33%)d99.99( 88.14%) 210. (0.00000) RY*(12) H 10 s( 3.66%)p 1.97( 7.20%)d24.33( 89.13%) 211. (0.00000) RY*(13) H 10 s( 3.88%)p22.92( 88.97%)d 1.84( 7.14%) 212. (0.00234) RY*( 1) H 11 s( 93.29%)p 0.06( 5.33%)d 0.01( 1.38%) -0.0020 0.9659 0.0027 -0.1335 -0.1362 0.0183 0.0314 -0.0013 0.1247 -0.0737 -0.0485 -0.0534 -0.0524 0.0204 213. (0.00037) RY*( 2) H 11 s( 9.82%)p 8.33( 81.82%)d 0.85( 8.36%) -0.0051 -0.0351 0.3113 0.1231 0.0020 0.3080 0.7314 0.3238 0.2614 -0.0684 -0.0131 0.1892 0.0466 -0.2019 214. (0.00020) RY*( 3) H 11 s( 32.29%)p 1.52( 49.16%)d 0.57( 18.55%) -0.0021 -0.0552 0.5656 -0.0616 -0.2027 -0.0993 -0.5148 0.2709 0.3136 -0.0330 0.1475 -0.0249 -0.1218 -0.3837 215. (0.00009) RY*( 4) H 11 s( 35.62%)p 0.41( 14.50%)d 1.40( 49.88%) 216. (0.00005) RY*( 5) H 11 s( 5.14%)p 1.94( 9.97%)d16.53( 84.89%) 217. (0.00006) RY*( 6) H 11 s( 6.83%)p 4.93( 33.66%)d 8.71( 59.51%) 218. (0.00003) RY*( 7) H 11 s( 3.18%)p25.11( 79.94%)d 5.30( 16.87%) 219. (0.00001) RY*( 8) H 11 s( 0.87%)p99.99( 90.37%)d10.03( 8.76%) 220. (0.00000) RY*( 9) H 11 s( 2.22%)p35.29( 78.49%)d 8.67( 19.28%) 221. (0.00001) RY*(10) H 11 s( 2.74%)p17.93( 49.17%)d17.53( 48.08%) 222. (0.00000) RY*(11) H 11 s( 0.53%)p21.38( 11.33%)d99.99( 88.14%) 223. (0.00000) RY*(12) H 11 s( 3.66%)p 1.97( 7.20%)d24.33( 89.13%) 224. (0.00000) RY*(13) H 11 s( 3.88%)p22.92( 88.97%)d 1.84( 7.14%) 225. (0.00234) RY*( 1) H 12 s( 93.29%)p 0.06( 5.33%)d 0.01( 1.38%) -0.0020 0.9659 0.0027 0.1335 0.1362 0.0183 0.0314 -0.0013 0.1247 0.0737 0.0485 -0.0534 -0.0524 0.0204 226. (0.00037) RY*( 2) H 12 s( 9.82%)p 8.33( 81.82%)d 0.85( 8.36%) -0.0051 -0.0351 0.3113 -0.1231 -0.0020 0.3080 0.7314 0.3238 0.2614 0.0684 0.0131 0.1892 0.0466 -0.2019 227. (0.00020) RY*( 3) H 12 s( 32.29%)p 1.52( 49.16%)d 0.57( 18.55%) -0.0021 -0.0552 0.5656 0.0616 0.2027 -0.0993 -0.5148 0.2709 0.3136 0.0330 -0.1475 -0.0249 -0.1218 -0.3837 228. (0.00009) RY*( 4) H 12 s( 35.62%)p 0.41( 14.50%)d 1.40( 49.88%) 229. (0.00005) RY*( 5) H 12 s( 5.14%)p 1.94( 9.97%)d16.53( 84.89%) 230. (0.00006) RY*( 6) H 12 s( 6.83%)p 4.93( 33.66%)d 8.71( 59.51%) 231. (0.00003) RY*( 7) H 12 s( 3.18%)p25.11( 79.94%)d 5.30( 16.87%) 232. (0.00001) RY*( 8) H 12 s( 0.87%)p99.99( 90.37%)d10.03( 8.76%) 233. (0.00000) RY*( 9) H 12 s( 2.22%)p35.29( 78.49%)d 8.67( 19.28%) 234. (0.00001) RY*(10) H 12 s( 2.74%)p17.93( 49.17%)d17.53( 48.08%) 235. (0.00000) RY*(11) H 12 s( 0.53%)p21.38( 11.33%)d99.99( 88.14%) 236. (0.00000) RY*(12) H 12 s( 3.66%)p 1.97( 7.20%)d24.33( 89.13%) 237. (0.00000) RY*(13) H 12 s( 3.88%)p22.92( 88.97%)d 1.84( 7.14%) 238. (0.00124) RY*( 1) H 13 s( 93.81%)p 0.06( 5.27%)d 0.01( 0.93%) 0.0010 0.9685 0.0059 0.0700 0.0747 -0.0537 -0.1890 0.0123 -0.0585 -0.0595 -0.0580 0.0333 -0.0163 -0.0316 239. (0.00018) RY*( 2) H 13 s( 57.18%)p 0.49( 28.17%)d 0.26( 14.65%) -0.0069 -0.0955 0.7501 -0.1349 -0.0280 -0.1409 -0.3216 -0.2537 -0.2739 -0.2957 0.0610 -0.0514 0.0597 -0.2217 240. (0.00013) RY*( 3) H 13 s( 0.11%)p99.99( 24.13%)d99.99( 75.76%) -0.0014 0.0322 0.0063 0.1802 0.1160 0.2082 0.2514 -0.2639 -0.1385 0.4380 -0.0544 0.1150 0.1510 -0.7258 241. (0.00006) RY*( 4) H 13 s( 12.06%)p 2.72( 32.77%)d 4.58( 55.18%) 242. (0.00007) RY*( 5) H 13 s( 23.22%)p 2.92( 67.88%)d 0.38( 8.90%) 243. (0.00002) RY*( 6) H 13 s( 0.62%)p99.99( 62.31%)d60.05( 37.07%) 244. (0.00000) RY*( 7) H 13 s( 3.96%)p20.81( 82.47%)d 3.42( 13.57%) 245. (0.00001) RY*( 8) H 13 s( 0.75%)p99.99( 92.77%)d 8.59( 6.47%) 246. (0.00000) RY*( 9) H 13 s( 0.18%)p99.99( 79.14%)d99.99( 20.68%) 247. (0.00000) RY*(10) H 13 s( 1.91%)p 4.25( 8.13%)d47.04( 89.95%) 248. (0.00000) RY*(11) H 13 s( 0.43%)p32.28( 13.84%)d99.99( 85.73%) 249. (0.00000) RY*(12) H 13 s( 1.83%)p 8.41( 15.36%)d45.34( 82.81%) 250. (0.00000) RY*(13) H 13 s( 4.04%)p21.73( 87.68%)d 2.05( 8.29%) 251. (0.00065) RY*( 1) H 14 s( 86.38%)p 0.11( 9.63%)d 0.05( 3.99%) 0.0039 0.9290 0.0283 0.0000 0.0000 0.0599 -0.1019 -0.1461 -0.2469 0.0000 0.0000 0.0226 0.0623 0.1885 252. (0.00019) RY*( 2) H 14 s( 58.51%)p 0.56( 32.75%)d 0.15( 8.74%) -0.0078 -0.1720 0.7453 0.0000 0.0000 -0.3377 -0.3768 -0.0372 -0.2647 0.0000 0.0000 -0.0880 -0.0216 0.2813 253. (0.00014) RY*( 3) H 14 s( 0.00%)p 1.00( 29.28%)d 2.42( 70.72%) 0.0000 0.0000 0.0000 0.3781 0.3871 0.0000 0.0000 0.0000 0.0000 0.8400 -0.0395 0.0000 0.0000 0.0000 254. (0.00005) RY*( 4) H 14 s( 35.71%)p 1.49( 53.37%)d 0.31( 10.92%) 255. (0.00004) RY*( 5) H 14 s( 0.00%)p 1.00( 51.41%)d 0.94( 48.59%) 256. (0.00004) RY*( 6) H 14 s( 6.33%)p 4.86( 30.76%)d 9.94( 62.91%) 257. (0.00002) RY*( 7) H 14 s( 3.79%)p23.33( 88.33%)d 2.08( 7.89%) 258. (0.00000) RY*( 8) H 14 s( 4.95%)p15.65( 77.45%)d 3.56( 17.60%) 259. (0.00000) RY*( 9) H 14 s( 0.00%)p 1.00( 80.67%)d 0.24( 19.33%) 260. (0.00001) RY*(10) H 14 s( 0.00%)p 1.00( 38.64%)d 1.59( 61.36%) 261. (0.00000) RY*(11) H 14 s( 0.66%)p19.66( 13.01%)d99.99( 86.33%) 262. (0.00000) RY*(12) H 14 s( 2.16%)p 1.77( 3.83%)d43.56( 94.02%) 263. (0.00000) RY*(13) H 14 s( 1.60%)p56.82( 90.81%)d 4.75( 7.60%) 264. (0.00124) RY*( 1) H 15 s( 93.81%)p 0.06( 5.27%)d 0.01( 0.93%) 0.0010 0.9685 0.0059 -0.0700 -0.0747 -0.0537 -0.1890 0.0123 -0.0585 0.0595 0.0580 0.0333 -0.0163 -0.0316 265. (0.00018) RY*( 2) H 15 s( 57.18%)p 0.49( 28.17%)d 0.26( 14.65%) -0.0069 -0.0955 0.7501 0.1349 0.0280 -0.1409 -0.3216 -0.2537 -0.2739 0.2957 -0.0610 -0.0514 0.0597 -0.2217 266. (0.00013) RY*( 3) H 15 s( 0.11%)p99.99( 24.13%)d99.99( 75.76%) -0.0014 0.0322 0.0063 -0.1802 -0.1160 0.2082 0.2514 -0.2639 -0.1385 -0.4380 0.0544 0.1150 0.1510 -0.7258 267. (0.00006) RY*( 4) H 15 s( 12.06%)p 2.72( 32.77%)d 4.58( 55.18%) 268. (0.00007) RY*( 5) H 15 s( 23.22%)p 2.92( 67.88%)d 0.38( 8.90%) 269. (0.00002) RY*( 6) H 15 s( 0.62%)p99.99( 62.31%)d60.05( 37.07%) 270. (0.00000) RY*( 7) H 15 s( 3.96%)p20.81( 82.47%)d 3.42( 13.57%) 271. (0.00001) RY*( 8) H 15 s( 0.75%)p99.99( 92.77%)d 8.59( 6.47%) 272. (0.00000) RY*( 9) H 15 s( 0.18%)p99.99( 79.14%)d99.99( 20.68%) 273. (0.00000) RY*(10) H 15 s( 1.91%)p 4.25( 8.13%)d47.04( 89.95%) 274. (0.00000) RY*(11) H 15 s( 0.43%)p32.28( 13.84%)d99.99( 85.73%) 275. (0.00000) RY*(12) H 15 s( 1.83%)p 8.41( 15.36%)d45.34( 82.81%) 276. (0.00000) RY*(13) H 15 s( 4.04%)p21.73( 87.68%)d 2.05( 8.29%) 277. (0.00862) BD*( 1) C 1 - C 2 ( 50.03%) 0.7073* C 1 s( 29.07%)p 2.44( 70.89%)d 0.00( 0.04%) f 0.00( 0.01%) 0.0002 0.5386 -0.0252 -0.0010 0.0000 0.0000 0.0000 -0.6594 0.0082 0.0069 -0.5234 0.0065 0.0020 0.0000 0.0000 0.0000 0.0000 0.0154 -0.0027 -0.0101 0.0028 0.0015 0.0011 0.0008 0.0000 -0.0002 0.0072 0.0000 0.0000 -0.0003 ( 49.97%) -0.7069* C 2 s( 29.74%)p 2.36( 70.22%)d 0.00( 0.03%) f 0.00( 0.00%) -0.0001 0.5441 -0.0375 0.0011 0.0000 0.0000 0.0000 0.6698 0.0041 -0.0074 0.5035 -0.0042 -0.0022 0.0000 0.0000 0.0000 0.0000 0.0150 -0.0061 -0.0062 0.0053 0.0015 -0.0042 0.0007 0.0000 -0.0003 -0.0067 0.0000 0.0000 -0.0002 278. (0.00836) BD*( 1) C 1 - H 13 ( 39.74%) 0.6304* C 1 s( 23.86%)p 3.19( 76.09%)d 0.00( 0.05%) f 0.00( 0.01%) 0.0000 -0.4884 -0.0080 -0.0002 -0.7068 -0.0064 -0.0020 0.0072 0.0064 -0.0009 -0.5110 0.0024 -0.0012 0.0006 -0.0007 -0.0179 0.0004 0.0009 0.0003 -0.0128 -0.0004 0.0005 0.0003 -0.0007 0.0001 0.0003 -0.0084 -0.0012 0.0012 0.0004 ( 60.26%) -0.7763* H 13 s( 99.91%)p 0.00( 0.07%)d 0.00( 0.02%) -0.9996 -0.0018 -0.0003 0.0210 -0.0023 0.0002 -0.0021 0.0154 -0.0009 -0.0003 -0.0111 0.0000 -0.0079 -0.0004 279. (0.00364) BD*( 1) C 1 - H 14 ( 40.08%) 0.6331* C 1 s( 23.27%)p 3.30( 76.68%)d 0.00( 0.05%) f 0.00( 0.01%) 0.0001 -0.4823 -0.0066 -0.0005 0.0000 0.0000 0.0000 -0.7509 0.0029 -0.0005 0.4503 0.0093 0.0006 0.0000 0.0000 0.0000 0.0000 0.0186 0.0009 0.0127 -0.0009 0.0006 -0.0005 0.0014 0.0000 0.0017 -0.0076 0.0000 0.0000 0.0003 ( 59.92%) -0.7741* H 14 s( 99.91%)p 0.00( 0.07%)d 0.00( 0.02%) -0.9996 0.0000 -0.0003 0.0000 0.0000 0.0226 -0.0021 -0.0132 0.0025 0.0000 0.0000 0.0101 0.0085 0.0017 280. (0.00836) BD*( 1) C 1 - H 15 ( 39.74%) 0.6304* C 1 s( 23.86%)p 3.19( 76.09%)d 0.00( 0.05%) f 0.00( 0.01%) 0.0000 0.4884 0.0080 0.0002 -0.7068 -0.0064 -0.0020 -0.0072 -0.0064 0.0009 0.5110 -0.0024 0.0012 0.0006 -0.0007 -0.0179 0.0004 -0.0009 -0.0003 0.0128 0.0004 -0.0005 -0.0003 0.0007 0.0001 -0.0003 0.0084 -0.0012 0.0012 -0.0004 ( 60.26%) -0.7763* H 15 s( 99.91%)p 0.00( 0.07%)d 0.00( 0.02%) 0.9996 0.0018 0.0003 0.0210 -0.0023 -0.0002 0.0021 -0.0154 0.0009 -0.0003 -0.0111 0.0000 0.0079 0.0004 281. (0.02045) BD*( 1) C 2 - O 3 ( 66.57%) 0.8159* C 2 s( 23.08%)p 3.33( 76.78%)d 0.01( 0.13%) f 0.00( 0.00%) 0.0001 0.4788 -0.0393 -0.0064 0.0000 0.0000 0.0000 -0.7405 -0.0324 0.0113 0.4661 0.0323 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0259 0.0086 -0.0230 0.0023 -0.0029 -0.0020 0.0031 0.0000 0.0049 -0.0039 0.0000 0.0000 0.0008 ( 33.43%) -0.5782* O 3 s( 27.86%)p 2.59( 72.03%)d 0.00( 0.10%) f 0.00( 0.01%) -0.0001 0.5278 -0.0062 0.0000 0.0000 0.0000 0.0000 0.7064 -0.0175 -0.0003 -0.4701 -0.0018 0.0039 0.0000 0.0000 0.0000 0.0000 -0.0250 -0.0061 -0.0123 -0.0023 0.0142 -0.0020 0.0018 0.0000 -0.0016 0.0068 0.0000 0.0000 -0.0065 282. (0.03108) BD*( 1) C 2 - H 11 ( 41.80%) 0.6466* C 2 s( 23.78%)p 3.20( 76.15%)d 0.00( 0.06%) f 0.00( 0.01%) 0.0001 -0.4868 -0.0290 -0.0013 0.7066 -0.0153 0.0052 0.0092 -0.0070 -0.0016 0.5116 -0.0054 0.0037 -0.0001 0.0005 -0.0196 0.0034 -0.0004 0.0007 -0.0148 0.0006 -0.0009 -0.0017 0.0006 0.0003 -0.0008 0.0088 -0.0001 -0.0017 0.0004 ( 58.20%) -0.7629* H 11 s( 99.91%)p 0.00( 0.07%)d 0.00( 0.02%) -0.9995 -0.0057 -0.0001 -0.0199 0.0068 0.0008 -0.0003 -0.0149 0.0069 0.0001 -0.0117 0.0007 -0.0077 -0.0010 283. (0.03108) BD*( 1) C 2 - H 12 ( 41.80%) 0.6466* C 2 s( 23.78%)p 3.20( 76.15%)d 0.00( 0.06%) f 0.00( 0.01%) 0.0001 -0.4868 -0.0290 -0.0013 -0.7066 0.0153 -0.0052 0.0092 -0.0070 -0.0016 0.5116 -0.0054 0.0037 0.0001 -0.0005 0.0196 -0.0034 -0.0004 0.0007 -0.0148 0.0006 -0.0009 -0.0017 0.0006 -0.0003 -0.0008 0.0088 0.0001 0.0017 0.0004 ( 58.20%) -0.7629* H 12 s( 99.91%)p 0.00( 0.07%)d 0.00( 0.02%) -0.9995 -0.0057 -0.0001 0.0199 -0.0068 0.0008 -0.0003 -0.0149 0.0069 -0.0001 0.0117 0.0007 -0.0077 -0.0010 284. (0.02045) BD*( 1) O 3 - C 4 ( 33.43%) 0.5782* O 3 s( 27.86%)p 2.59( 72.03%)d 0.00( 0.10%) f 0.00( 0.01%) 0.0001 -0.5278 0.0062 0.0000 0.0000 0.0000 0.0000 0.7064 -0.0175 -0.0003 0.4701 0.0018 -0.0039 0.0000 0.0000 0.0000 0.0000 -0.0250 -0.0061 0.0123 0.0023 -0.0142 0.0020 -0.0018 0.0000 -0.0016 -0.0068 0.0000 0.0000 -0.0065 ( 66.57%) -0.8159* C 4 s( 23.08%)p 3.33( 76.78%)d 0.01( 0.13%) f 0.00( 0.00%) -0.0001 -0.4788 0.0393 0.0064 0.0000 0.0000 0.0000 -0.7405 -0.0324 0.0113 -0.4661 -0.0323 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0259 0.0086 0.0230 -0.0023 0.0029 0.0020 -0.0031 0.0000 0.0049 0.0039 0.0000 0.0000 0.0008 285. (0.00862) BD*( 1) C 4 - C 5 ( 49.97%) 0.7069* C 4 s( 29.74%)p 2.36( 70.22%)d 0.00( 0.03%) f 0.00( 0.00%) 0.0001 -0.5441 0.0375 -0.0011 0.0000 0.0000 0.0000 0.6698 0.0041 -0.0074 -0.5035 0.0042 0.0022 0.0000 0.0000 0.0000 0.0000 0.0150 -0.0061 0.0062 -0.0053 -0.0015 0.0042 -0.0007 0.0000 -0.0003 0.0067 0.0000 0.0000 -0.0002 ( 50.03%) -0.7073* C 5 s( 29.07%)p 2.44( 70.89%)d 0.00( 0.04%) f 0.00( 0.01%) -0.0002 -0.5386 0.0252 0.0010 0.0000 0.0000 0.0000 -0.6594 0.0082 0.0069 0.5234 -0.0065 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0154 -0.0027 0.0101 -0.0028 -0.0015 -0.0011 -0.0008 0.0000 -0.0002 -0.0072 0.0000 0.0000 -0.0003 286. (0.03108) BD*( 1) C 4 - H 9 ( 41.80%) 0.6466* C 4 s( 23.78%)p 3.20( 76.15%)d 0.00( 0.06%) f 0.00( 0.01%) 0.0001 -0.4868 -0.0290 -0.0013 0.7066 -0.0153 0.0052 -0.0092 0.0070 0.0016 0.5116 -0.0054 0.0037 0.0001 -0.0005 -0.0196 0.0034 0.0004 -0.0007 -0.0148 0.0006 -0.0009 -0.0017 0.0006 0.0003 0.0008 0.0088 0.0001 -0.0017 -0.0004 ( 58.20%) -0.7629* H 9 s( 99.91%)p 0.00( 0.07%)d 0.00( 0.02%) -0.9995 -0.0057 -0.0001 -0.0199 0.0068 -0.0008 0.0003 -0.0149 0.0069 -0.0001 -0.0117 -0.0007 -0.0077 -0.0010 287. (0.03108) BD*( 1) C 4 - H 10 ( 41.80%) 0.6466* C 4 s( 23.78%)p 3.20( 76.15%)d 0.00( 0.06%) f 0.00( 0.01%) 0.0001 -0.4868 -0.0290 -0.0013 -0.7066 0.0153 -0.0052 -0.0092 0.0070 0.0016 0.5116 -0.0054 0.0037 -0.0001 0.0005 0.0196 -0.0034 0.0004 -0.0007 -0.0148 0.0006 -0.0009 -0.0017 0.0006 -0.0003 0.0008 0.0088 -0.0001 0.0017 -0.0004 ( 58.20%) -0.7629* H 10 s( 99.91%)p 0.00( 0.07%)d 0.00( 0.02%) -0.9995 -0.0057 -0.0001 0.0199 -0.0068 -0.0008 0.0003 -0.0149 0.0069 0.0001 0.0117 -0.0007 -0.0077 -0.0010 288. (0.00364) BD*( 1) C 5 - H 6 ( 40.08%) 0.6331* C 5 s( 23.27%)p 3.30( 76.68%)d 0.00( 0.05%) f 0.00( 0.01%) -0.0001 0.4823 0.0066 0.0005 0.0000 0.0000 0.0000 -0.7509 0.0029 -0.0005 -0.4503 -0.0093 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0186 0.0009 -0.0127 0.0009 -0.0006 0.0005 -0.0014 0.0000 0.0017 0.0076 0.0000 0.0000 0.0003 ( 59.92%) -0.7741* H 6 s( 99.91%)p 0.00( 0.07%)d 0.00( 0.02%) 0.9996 0.0000 0.0003 0.0000 0.0000 0.0226 -0.0021 0.0132 -0.0025 0.0000 0.0000 0.0101 -0.0085 -0.0017 289. (0.00836) BD*( 1) C 5 - H 7 ( 39.74%) 0.6304* C 5 s( 23.86%)p 3.19( 76.09%)d 0.00( 0.05%) f 0.00( 0.01%) 0.0000 -0.4884 -0.0080 -0.0002 -0.7068 -0.0064 -0.0020 -0.0072 -0.0064 0.0009 -0.5110 0.0024 -0.0012 -0.0006 0.0007 -0.0179 0.0004 -0.0009 -0.0003 -0.0128 -0.0004 0.0005 0.0003 -0.0007 0.0001 -0.0003 -0.0084 0.0012 0.0012 -0.0004 ( 60.26%) -0.7763* H 7 s( 99.91%)p 0.00( 0.07%)d 0.00( 0.02%) -0.9996 -0.0018 -0.0003 0.0210 -0.0023 -0.0002 0.0021 0.0154 -0.0009 0.0003 -0.0111 0.0000 -0.0079 -0.0004 290. (0.00836) BD*( 1) C 5 - H 8 ( 39.74%) 0.6304* C 5 s( 23.86%)p 3.19( 76.09%)d 0.00( 0.05%) f 0.00( 0.01%) 0.0000 0.4884 0.0080 0.0002 -0.7068 -0.0064 -0.0020 0.0072 0.0064 -0.0009 0.5110 -0.0024 0.0012 -0.0006 0.0007 -0.0179 0.0004 0.0009 0.0003 0.0128 0.0004 -0.0005 -0.0003 0.0007 0.0001 0.0003 0.0084 0.0012 0.0012 0.0004 ( 60.26%) -0.7763* H 8 s( 99.91%)p 0.00( 0.07%)d 0.00( 0.02%) 0.9996 0.0018 0.0003 0.0210 -0.0023 0.0002 -0.0021 -0.0154 0.0009 0.0003 -0.0111 0.0000 0.0079 0.0004 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 127.8 270.0 -- -- -- 53.3 90.0 1.0 9. BD ( 1) C 4 - C 5 52.2 270.0 53.3 270.0 1.0 -- -- -- 20. LP ( 1) O 3 -- -- 0.0 0.0 -- -- -- -- 21. LP ( 2) O 3 -- -- 90.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 72. RY*( 1) O 3 1.12 1.65 0.039 1. BD ( 1) C 1 - C 2 /284. BD*( 1) O 3 - C 4 3.51 1.08 0.055 2. BD ( 1) C 1 - H 13 /281. BD*( 1) C 2 - O 3 0.56 0.96 0.021 2. BD ( 1) C 1 - H 13 /282. BD*( 1) C 2 - H 11 3.03 1.00 0.049 3. BD ( 1) C 1 - H 14 /281. BD*( 1) C 2 - O 3 4.17 0.96 0.056 4. BD ( 1) C 1 - H 15 /281. BD*( 1) C 2 - O 3 0.56 0.96 0.021 4. BD ( 1) C 1 - H 15 /283. BD*( 1) C 2 - H 12 3.03 1.00 0.049 5. BD ( 1) C 2 - O 3 / 22. RY*( 1) C 1 0.61 1.98 0.031 5. BD ( 1) C 2 - O 3 / 99. RY*( 3) C 4 1.05 2.26 0.044 5. BD ( 1) C 2 - O 3 /279. BD*( 1) C 1 - H 14 1.19 1.35 0.036 5. BD ( 1) C 2 - O 3 /285. BD*( 1) C 4 - C 5 2.47 1.32 0.051 6. BD ( 1) C 2 - H 11 / 73. RY*( 2) O 3 0.65 1.50 0.028 6. BD ( 1) C 2 - H 11 /278. BD*( 1) C 1 - H 13 2.95 1.03 0.049 7. BD ( 1) C 2 - H 12 / 73. RY*( 2) O 3 0.65 1.50 0.028 7. BD ( 1) C 2 - H 12 /280. BD*( 1) C 1 - H 15 2.95 1.03 0.049 8. BD ( 1) O 3 - C 4 / 49. RY*( 3) C 2 1.05 2.26 0.044 8. BD ( 1) O 3 - C 4 /122. RY*( 1) C 5 0.61 1.98 0.031 8. BD ( 1) O 3 - C 4 /277. BD*( 1) C 1 - C 2 2.47 1.32 0.051 8. BD ( 1) O 3 - C 4 /288. BD*( 1) C 5 - H 6 1.19 1.35 0.036 9. BD ( 1) C 4 - C 5 / 72. RY*( 1) O 3 1.12 1.65 0.039 9. BD ( 1) C 4 - C 5 /281. BD*( 1) C 2 - O 3 3.51 1.08 0.055 10. BD ( 1) C 4 - H 9 / 73. RY*( 2) O 3 0.65 1.50 0.028 10. BD ( 1) C 4 - H 9 /289. BD*( 1) C 5 - H 7 2.95 1.03 0.049 11. BD ( 1) C 4 - H 10 / 73. RY*( 2) O 3 0.65 1.50 0.028 11. BD ( 1) C 4 - H 10 /290. BD*( 1) C 5 - H 8 2.95 1.03 0.049 12. BD ( 1) C 5 - H 6 /284. BD*( 1) O 3 - C 4 4.17 0.96 0.056 13. BD ( 1) C 5 - H 7 /284. BD*( 1) O 3 - C 4 0.56 0.96 0.021 13. BD ( 1) C 5 - H 7 /286. BD*( 1) C 4 - H 9 3.03 1.00 0.049 14. BD ( 1) C 5 - H 8 /284. BD*( 1) O 3 - C 4 0.56 0.96 0.021 14. BD ( 1) C 5 - H 8 /287. BD*( 1) C 4 - H 10 3.03 1.00 0.049 15. CR ( 1) C 1 / 51. RY*( 5) C 2 1.13 11.92 0.104 16. CR ( 1) C 2 / 24. RY*( 3) C 1 0.67 12.24 0.081 16. CR ( 1) C 2 /281. BD*( 1) C 2 - O 3 1.17 10.84 0.101 16. CR ( 1) C 2 /284. BD*( 1) O 3 - C 4 0.91 10.84 0.089 17. CR ( 1) O 3 / 47. RY*( 1) C 2 0.79 21.05 0.115 17. CR ( 1) O 3 / 49. RY*( 3) C 2 0.63 20.79 0.102 17. CR ( 1) O 3 / 97. RY*( 1) C 4 0.79 21.05 0.115 17. CR ( 1) O 3 / 99. RY*( 3) C 4 0.63 20.79 0.102 18. CR ( 1) C 4 /124. RY*( 3) C 5 0.67 12.24 0.081 18. CR ( 1) C 4 /281. BD*( 1) C 2 - O 3 0.91 10.84 0.089 18. CR ( 1) C 4 /284. BD*( 1) O 3 - C 4 1.17 10.84 0.101 19. CR ( 1) C 5 /101. RY*( 5) C 4 1.13 11.92 0.104 20. LP ( 1) O 3 / 47. RY*( 1) C 2 3.08 2.29 0.075 20. LP ( 1) O 3 / 49. RY*( 3) C 2 0.51 2.02 0.029 20. LP ( 1) O 3 / 97. RY*( 1) C 4 3.08 2.29 0.075 20. LP ( 1) O 3 / 99. RY*( 3) C 4 0.51 2.02 0.029 20. LP ( 1) O 3 /277. BD*( 1) C 1 - C 2 0.96 1.08 0.029 20. LP ( 1) O 3 /279. BD*( 1) C 1 - H 14 0.66 1.11 0.024 20. LP ( 1) O 3 /282. BD*( 1) C 2 - H 11 0.94 1.09 0.029 20. LP ( 1) O 3 /283. BD*( 1) C 2 - H 12 0.94 1.09 0.029 20. LP ( 1) O 3 /285. BD*( 1) C 4 - C 5 0.96 1.08 0.029 20. LP ( 1) O 3 /286. BD*( 1) C 4 - H 9 0.94 1.09 0.029 20. LP ( 1) O 3 /287. BD*( 1) C 4 - H 10 0.94 1.09 0.029 20. LP ( 1) O 3 /288. BD*( 1) C 5 - H 6 0.66 1.11 0.024 21. LP ( 2) O 3 / 48. RY*( 2) C 2 1.55 2.26 0.054 21. LP ( 2) O 3 / 50. RY*( 4) C 2 0.57 2.38 0.034 21. LP ( 2) O 3 / 98. RY*( 2) C 4 1.55 2.26 0.054 21. LP ( 2) O 3 /100. RY*( 4) C 4 0.57 2.38 0.034 21. LP ( 2) O 3 /282. BD*( 1) C 2 - H 11 8.11 0.80 0.073 21. LP ( 2) O 3 /283. BD*( 1) C 2 - H 12 8.11 0.80 0.073 21. LP ( 2) O 3 /286. BD*( 1) C 4 - H 9 8.11 0.80 0.073 21. LP ( 2) O 3 /287. BD*( 1) C 4 - H 10 8.11 0.80 0.073 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H10O) 1. BD ( 1) C 1 - C 2 1.99015 -0.68922 284(v),72(v) 2. BD ( 1) C 1 - H 13 1.98884 -0.56389 282(v),281(v) 3. BD ( 1) C 1 - H 14 1.98563 -0.56645 281(v) 4. BD ( 1) C 1 - H 15 1.98884 -0.56389 283(v),281(v) 5. BD ( 1) C 2 - O 3 1.98813 -0.88984 285(v),279(v),99(v),22(v) 6. BD ( 1) C 2 - H 11 1.98713 -0.57001 278(v),73(v) 7. BD ( 1) C 2 - H 12 1.98713 -0.57001 280(v),73(v) 8. BD ( 1) O 3 - C 4 1.98813 -0.88984 277(v),288(v),49(v),122(v) 9. BD ( 1) C 4 - C 5 1.99015 -0.68922 281(v),72(v) 10. BD ( 1) C 4 - H 9 1.98713 -0.57001 289(v),73(v) 11. BD ( 1) C 4 - H 10 1.98713 -0.57001 290(v),73(v) 12. BD ( 1) C 5 - H 6 1.98563 -0.56645 284(v) 13. BD ( 1) C 5 - H 7 1.98884 -0.56389 286(v),284(v) 14. BD ( 1) C 5 - H 8 1.98884 -0.56389 287(v),284(v) 15. CR ( 1) C 1 1.99950 -10.37971 51(v) 16. CR ( 1) C 2 1.99941 -10.45260 281(g),284(v),24(v) 17. CR ( 1) O 3 1.99980 -19.42062 47(v),97(v),49(v),99(v) 18. CR ( 1) C 4 1.99941 -10.45260 284(g),281(v),124(v) 19. CR ( 1) C 5 1.99950 -10.37971 101(v) 20. LP ( 1) O 3 1.96818 -0.65664 47(v),97(v),277(v),285(v) 282(v),283(v),286(v),287(v) 279(r),288(r),49(v),99(v) 21. LP ( 2) O 3 1.91903 -0.36603 282(v),283(v),286(v),287(v) 48(v),98(v),50(v),100(v) 22. RY*( 1) C 1 0.00222 1.09152 23. RY*( 2) C 1 0.00074 1.20794 24. RY*( 3) C 1 0.00023 1.78482 25. RY*( 4) C 1 0.00021 2.51351 26. RY*( 5) C 1 0.00016 2.78804 27. RY*( 6) C 1 0.00005 2.69250 28. RY*( 7) C 1 0.00004 2.01359 29. RY*( 8) C 1 0.00000 2.09241 30. RY*( 9) C 1 0.00000 3.48568 31. RY*( 10) C 1 0.00000 2.34674 32. RY*( 11) C 1 0.00000 5.52204 33. RY*( 12) C 1 0.00000 2.84290 34. RY*( 13) C 1 0.00000 1.81338 35. RY*( 14) C 1 0.00000 2.95179 36. RY*( 15) C 1 0.00000 3.53970 37. RY*( 16) C 1 0.00000 2.55278 38. RY*( 17) C 1 0.00000 3.07037 39. RY*( 18) C 1 0.00000 1.89531 40. RY*( 19) C 1 0.00000 3.46850 41. RY*( 20) C 1 0.00000 3.74487 42. RY*( 21) C 1 0.00000 3.01176 43. RY*( 22) C 1 0.00000 4.26855 44. RY*( 23) C 1 0.00000 3.50149 45. RY*( 24) C 1 0.00000 3.80331 46. RY*( 25) C 1 0.00000 3.76044 47. RY*( 1) C 2 0.00454 1.63212 48. RY*( 2) C 2 0.00222 1.89785 49. RY*( 3) C 2 0.00136 1.36824 50. RY*( 4) C 2 0.00087 2.01818 51. RY*( 5) C 2 0.00048 1.54342 52. RY*( 6) C 2 0.00033 3.07235 53. RY*( 7) C 2 0.00015 2.36720 54. RY*( 8) C 2 0.00006 1.73950 55. RY*( 9) C 2 0.00002 2.76358 56. RY*( 10) C 2 0.00001 4.75576 57. RY*( 11) C 2 0.00000 2.21573 58. RY*( 12) C 2 0.00000 2.87518 59. RY*( 13) C 2 0.00000 2.53565 60. RY*( 14) C 2 0.00000 3.01249 61. RY*( 15) C 2 0.00001 3.34424 62. RY*( 16) C 2 0.00000 2.98473 63. RY*( 17) C 2 0.00001 2.57300 64. RY*( 18) C 2 0.00001 3.15629 65. RY*( 19) C 2 0.00000 3.24472 66. RY*( 20) C 2 0.00000 3.75958 67. RY*( 21) C 2 0.00000 3.65682 68. RY*( 22) C 2 0.00000 4.27349 69. RY*( 23) C 2 0.00000 3.55473 70. RY*( 24) C 2 0.00000 3.61746 71. RY*( 25) C 2 0.00000 3.71439 72. RY*( 1) O 3 0.00453 0.96447 73. RY*( 2) O 3 0.00398 0.92571 74. RY*( 3) O 3 0.00142 1.65470 75. RY*( 4) O 3 0.00077 2.68696 76. RY*( 5) O 3 0.00010 5.18129 77. RY*( 6) O 3 0.00005 2.91601 78. RY*( 7) O 3 0.00006 3.96559 79. RY*( 8) O 3 0.00003 3.43982 80. RY*( 9) O 3 0.00001 3.80578 81. RY*( 10) O 3 0.00000 7.61814 82. RY*( 11) O 3 0.00001 4.82421 83. RY*( 12) O 3 0.00000 6.15134 84. RY*( 13) O 3 0.00000 3.70007 85. RY*( 14) O 3 0.00001 6.82680 86. RY*( 15) O 3 0.00001 3.54522 87. RY*( 16) O 3 0.00000 6.85890 88. RY*( 17) O 3 0.00001 4.34849 89. RY*( 18) O 3 0.00000 6.43908 90. RY*( 19) O 3 0.00000 5.23291 91. RY*( 20) O 3 0.00000 5.20244 92. RY*( 21) O 3 0.00000 5.58263 93. RY*( 22) O 3 0.00000 5.13892 94. RY*( 23) O 3 0.00000 5.55202 95. RY*( 24) O 3 0.00000 5.55971 96. RY*( 25) O 3 0.00000 5.14140 97. RY*( 1) C 4 0.00454 1.63212 98. RY*( 2) C 4 0.00222 1.89785 99. RY*( 3) C 4 0.00136 1.36824 100. RY*( 4) C 4 0.00087 2.01818 101. RY*( 5) C 4 0.00048 1.54342 102. RY*( 6) C 4 0.00033 3.07235 103. RY*( 7) C 4 0.00015 2.36720 104. RY*( 8) C 4 0.00006 1.73950 105. RY*( 9) C 4 0.00002 2.76358 106. RY*( 10) C 4 0.00001 4.75576 107. RY*( 11) C 4 0.00000 2.21573 108. RY*( 12) C 4 0.00000 2.87518 109. RY*( 13) C 4 0.00000 2.53565 110. RY*( 14) C 4 0.00000 3.01249 111. RY*( 15) C 4 0.00001 3.34424 112. RY*( 16) C 4 0.00000 2.98473 113. RY*( 17) C 4 0.00001 2.57300 114. RY*( 18) C 4 0.00001 3.15629 115. RY*( 19) C 4 0.00000 3.24472 116. RY*( 20) C 4 0.00000 3.75958 117. RY*( 21) C 4 0.00000 3.65682 118. RY*( 22) C 4 0.00000 4.27349 119. RY*( 23) C 4 0.00000 3.55473 120. RY*( 24) C 4 0.00000 3.61746 121. RY*( 25) C 4 0.00000 3.71439 122. RY*( 1) C 5 0.00222 1.09152 123. RY*( 2) C 5 0.00074 1.20794 124. RY*( 3) C 5 0.00023 1.78482 125. RY*( 4) C 5 0.00021 2.51351 126. RY*( 5) C 5 0.00016 2.78804 127. RY*( 6) C 5 0.00005 2.69250 128. RY*( 7) C 5 0.00004 2.01359 129. RY*( 8) C 5 0.00000 2.09241 130. RY*( 9) C 5 0.00000 3.48568 131. RY*( 10) C 5 0.00000 2.34674 132. RY*( 11) C 5 0.00000 5.52204 133. RY*( 12) C 5 0.00000 2.84290 134. RY*( 13) C 5 0.00000 1.81338 135. RY*( 14) C 5 0.00000 2.95179 136. RY*( 15) C 5 0.00000 3.53970 137. RY*( 16) C 5 0.00000 2.55278 138. RY*( 17) C 5 0.00000 3.07037 139. RY*( 18) C 5 0.00000 1.89531 140. RY*( 19) C 5 0.00000 3.46850 141. RY*( 20) C 5 0.00000 3.74487 142. RY*( 21) C 5 0.00000 3.01176 143. RY*( 22) C 5 0.00000 4.26855 144. RY*( 23) C 5 0.00000 3.50149 145. RY*( 24) C 5 0.00000 3.80331 146. RY*( 25) C 5 0.00000 3.76044 147. RY*( 1) H 6 0.00065 0.69077 148. RY*( 2) H 6 0.00019 1.84618 149. RY*( 3) H 6 0.00014 3.00778 150. RY*( 4) H 6 0.00005 2.02246 151. RY*( 5) H 6 0.00004 3.26086 152. RY*( 6) H 6 0.00004 3.86915 153. RY*( 7) H 6 0.00002 4.44013 154. RY*( 8) H 6 0.00000 3.79351 155. RY*( 9) H 6 0.00000 4.02891 156. RY*( 10) H 6 0.00001 2.58617 157. RY*( 11) H 6 0.00000 3.48161 158. RY*( 12) H 6 0.00000 4.26434 159. RY*( 13) H 6 0.00000 3.89614 160. RY*( 1) H 7 0.00124 0.71347 161. RY*( 2) H 7 0.00018 1.92113 162. RY*( 3) H 7 0.00013 3.31633 163. RY*( 4) H 7 0.00006 3.80499 164. RY*( 5) H 7 0.00007 2.02863 165. RY*( 6) H 7 0.00002 3.53152 166. RY*( 7) H 7 0.00000 4.06946 167. RY*( 8) H 7 0.00001 3.05104 168. RY*( 9) H 7 0.00000 4.02934 169. RY*( 10) H 7 0.00000 3.54407 170. RY*( 11) H 7 0.00000 3.41171 171. RY*( 12) H 7 0.00000 3.95595 172. RY*( 13) H 7 0.00000 3.95323 173. RY*( 1) H 8 0.00124 0.71347 174. RY*( 2) H 8 0.00018 1.92113 175. RY*( 3) H 8 0.00013 3.31633 176. RY*( 4) H 8 0.00006 3.80499 177. RY*( 5) H 8 0.00007 2.02863 178. RY*( 6) H 8 0.00002 3.53152 179. RY*( 7) H 8 0.00000 4.06946 180. RY*( 8) H 8 0.00001 3.05104 181. RY*( 9) H 8 0.00000 4.02934 182. RY*( 10) H 8 0.00000 3.54407 183. RY*( 11) H 8 0.00000 3.41171 184. RY*( 12) H 8 0.00000 3.95595 185. RY*( 13) H 8 0.00000 3.95323 186. RY*( 1) H 9 0.00234 0.75350 187. RY*( 2) H 9 0.00037 2.05695 188. RY*( 3) H 9 0.00020 1.93678 189. RY*( 4) H 9 0.00009 2.68435 190. RY*( 5) H 9 0.00005 4.12480 191. RY*( 6) H 9 0.00006 3.78588 192. RY*( 7) H 9 0.00003 3.65382 193. RY*( 8) H 9 0.00001 3.80920 194. RY*( 9) H 9 0.00000 3.88121 195. RY*( 10) H 9 0.00001 3.49432 196. RY*( 11) H 9 0.00000 3.42133 197. RY*( 12) H 9 0.00000 4.36242 198. RY*( 13) H 9 0.00000 3.94074 199. RY*( 1) H 10 0.00234 0.75350 200. RY*( 2) H 10 0.00037 2.05695 201. RY*( 3) H 10 0.00020 1.93678 202. RY*( 4) H 10 0.00009 2.68435 203. RY*( 5) H 10 0.00005 4.12480 204. RY*( 6) H 10 0.00006 3.78588 205. RY*( 7) H 10 0.00003 3.65382 206. RY*( 8) H 10 0.00001 3.80920 207. RY*( 9) H 10 0.00000 3.88121 208. RY*( 10) H 10 0.00001 3.49432 209. RY*( 11) H 10 0.00000 3.42133 210. RY*( 12) H 10 0.00000 4.36242 211. RY*( 13) H 10 0.00000 3.94074 212. RY*( 1) H 11 0.00234 0.75350 213. RY*( 2) H 11 0.00037 2.05695 214. RY*( 3) H 11 0.00020 1.93678 215. RY*( 4) H 11 0.00009 2.68435 216. RY*( 5) H 11 0.00005 4.12480 217. RY*( 6) H 11 0.00006 3.78588 218. RY*( 7) H 11 0.00003 3.65382 219. RY*( 8) H 11 0.00001 3.80920 220. RY*( 9) H 11 0.00000 3.88121 221. RY*( 10) H 11 0.00001 3.49432 222. RY*( 11) H 11 0.00000 3.42133 223. RY*( 12) H 11 0.00000 4.36242 224. RY*( 13) H 11 0.00000 3.94074 225. RY*( 1) H 12 0.00234 0.75350 226. RY*( 2) H 12 0.00037 2.05695 227. RY*( 3) H 12 0.00020 1.93678 228. RY*( 4) H 12 0.00009 2.68435 229. RY*( 5) H 12 0.00005 4.12480 230. RY*( 6) H 12 0.00006 3.78588 231. RY*( 7) H 12 0.00003 3.65382 232. RY*( 8) H 12 0.00001 3.80920 233. RY*( 9) H 12 0.00000 3.88121 234. RY*( 10) H 12 0.00001 3.49432 235. RY*( 11) H 12 0.00000 3.42133 236. RY*( 12) H 12 0.00000 4.36242 237. RY*( 13) H 12 0.00000 3.94074 238. RY*( 1) H 13 0.00124 0.71347 239. RY*( 2) H 13 0.00018 1.92113 240. RY*( 3) H 13 0.00013 3.31633 241. RY*( 4) H 13 0.00006 3.80499 242. RY*( 5) H 13 0.00007 2.02863 243. RY*( 6) H 13 0.00002 3.53152 244. RY*( 7) H 13 0.00000 4.06946 245. RY*( 8) H 13 0.00001 3.05104 246. RY*( 9) H 13 0.00000 4.02934 247. RY*( 10) H 13 0.00000 3.54407 248. RY*( 11) H 13 0.00000 3.41171 249. RY*( 12) H 13 0.00000 3.95595 250. RY*( 13) H 13 0.00000 3.95323 251. RY*( 1) H 14 0.00065 0.69077 252. RY*( 2) H 14 0.00019 1.84618 253. RY*( 3) H 14 0.00014 3.00778 254. RY*( 4) H 14 0.00005 2.02246 255. RY*( 5) H 14 0.00004 3.26086 256. RY*( 6) H 14 0.00004 3.86915 257. RY*( 7) H 14 0.00002 4.44013 258. RY*( 8) H 14 0.00000 3.79351 259. RY*( 9) H 14 0.00000 4.02891 260. RY*( 10) H 14 0.00001 2.58617 261. RY*( 11) H 14 0.00000 3.48161 262. RY*( 12) H 14 0.00000 4.26434 263. RY*( 13) H 14 0.00000 3.89614 264. RY*( 1) H 15 0.00124 0.71347 265. RY*( 2) H 15 0.00018 1.92113 266. RY*( 3) H 15 0.00013 3.31633 267. RY*( 4) H 15 0.00006 3.80499 268. RY*( 5) H 15 0.00007 2.02863 269. RY*( 6) H 15 0.00002 3.53152 270. RY*( 7) H 15 0.00000 4.06946 271. RY*( 8) H 15 0.00001 3.05104 272. RY*( 9) H 15 0.00000 4.02934 273. RY*( 10) H 15 0.00000 3.54407 274. RY*( 11) H 15 0.00000 3.41171 275. RY*( 12) H 15 0.00000 3.95595 276. RY*( 13) H 15 0.00000 3.95323 277. BD*( 1) C 1 - C 2 0.00862 0.42667 278. BD*( 1) C 1 - H 13 0.00836 0.45824 279. BD*( 1) C 1 - H 14 0.00364 0.45565 280. BD*( 1) C 1 - H 15 0.00836 0.45824 281. BD*( 1) C 2 - O 3 0.02045 0.39126 282. BD*( 1) C 2 - H 11 0.03108 0.43137 283. BD*( 1) C 2 - H 12 0.03108 0.43137 284. BD*( 1) O 3 - C 4 0.02045 0.39126 285. BD*( 1) C 4 - C 5 0.00862 0.42667 286. BD*( 1) C 4 - H 9 0.03108 0.43137 287. BD*( 1) C 4 - H 10 0.03108 0.43137 288. BD*( 1) C 5 - H 6 0.00364 0.45565 289. BD*( 1) C 5 - H 7 0.00836 0.45824 290. BD*( 1) C 5 - H 8 0.00836 0.45824 ------------------------------- Total Lewis 41.71651 ( 99.3250%) Valence non-Lewis 0.22317 ( 0.5314%) Rydberg non-Lewis 0.06032 ( 0.1436%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-15\SP\RM062X\CC-pVTZ\C4H10O1\ZDANOVSKAIA\24-Mar-201 7\0\\#N M062X/cc-pVTZ SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\ \2. Diethyl Ether (C4H10O)\\0,1\C\C,1,1.511290329\O,2,1.408200506,1,10 8.6123465\C,3,1.408200506,2,112.7248795,1,180.,0\C,4,1.511290329,3,108 .6123465,2,180.,0\H,5,1.089718234,4,110.4898838,3,180.,0\H,5,1.0889942 56,4,110.1998906,3,-59.84526325,0\H,5,1.088994256,4,110.1998906,3,59.8 4526325,0\H,4,1.097896866,3,109.7747872,2,-58.83484605,0\H,4,1.0978968 66,3,109.7747872,2,58.83484605,0\H,2,1.097896866,1,110.7039207,3,120.5 922547,0\H,2,1.097896866,1,110.7039207,3,-120.5922547,0\H,1,1.08899425 6,2,110.1998906,3,59.84526325,0\H,1,1.089718234,2,110.4898838,3,180.,0 \H,1,1.088994256,2,110.1998906,3,-59.84526325,0\\Version=EM64L-G09RevD .01\State=1-A1\HF=-233.6338354\RMSD=7.364e-09\Dipole=-0.3438811,0.,0.2 662621\Quadrupole=-0.0841312,-0.3887005,0.4728317,0.,1.0768224,0.\PG=C 02V [C2(O1),SGV(C4H2),X(H8)]\\@ ONE OF THE BENEFITS OF A COLLEGE EDUCATION IS TO SHOW THE BOY ITS LITTLE AVAIL EMERSON IN 'CULTURE' Job cpu time: 0 days 0 hours 3 minutes 28.8 seconds. File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 24 17:32:40 2017.