Entering Link 1 = C:\G03W\l1.exe PID= 2000. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 11-Dec-2010 ****************************************** %chk=H:\Year 3\Computational Lab\Module 3\Diels Alder\endo TS MO.chk --------------------------------- # ram1 geom=connectivity pop=full --------------------------------- 1/30=1,38=1,57=2/1; 2/17=6,18=5,40=1/2; 3/5=2,11=1,12=1,16=1,25=1,30=1/1; 4/5=3,7=1,11=1,20=5,24=3,35=1/1,2; 6/7=3/1; 99/5=1,9=1/99; ---------- endo TS MO ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.27642 0.70334 -1.02699 C -0.2779 -0.70518 -1.02628 O -2.15358 0.00186 0.21974 H 0.14372 1.3473 -1.80368 H 0.1411 -1.35124 -1.8018 C -1.46801 -1.1388 -0.24316 O -1.95284 -2.21789 0.05724 C -1.46499 1.1404 -0.24355 O -1.94622 2.22097 0.05724 C 0.84522 -0.69865 1.43641 C 0.84556 0.69854 1.43567 C 1.30352 1.35651 0.29635 C 2.40195 0.76004 -0.51567 C 2.40125 -0.7629 -0.51515 C 1.30254 -1.35793 0.29755 H 1.15404 2.44358 0.19077 H 2.35307 1.14243 -1.56982 H 2.35203 -1.14601 -1.56902 H 1.15261 -2.44504 0.19313 H 0.3479 1.25489 2.24446 H 0.3483 -1.25405 2.24641 H 3.37555 -1.13139 -0.08728 H 3.37655 1.12797 -0.08806 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.276417 0.703337 -1.026989 2 6 0 -0.277900 -0.705184 -1.026277 3 8 0 -2.153581 0.001860 0.219735 4 1 0 0.143722 1.347300 -1.803679 5 1 0 0.141102 -1.351236 -1.801797 6 6 0 -1.468010 -1.138796 -0.243156 7 8 0 -1.952842 -2.217895 0.057244 8 6 0 -1.464994 1.140398 -0.243551 9 8 0 -1.946219 2.220968 0.057236 10 6 0 0.845224 -0.698655 1.436407 11 6 0 0.845557 0.698536 1.435672 12 6 0 1.303522 1.356508 0.296349 13 6 0 2.401946 0.760037 -0.515667 14 6 0 2.401245 -0.762903 -0.515146 15 6 0 1.302538 -1.357928 0.297550 16 1 0 1.154043 2.443575 0.190773 17 1 0 2.353069 1.142431 -1.569822 18 1 0 2.352033 -1.146009 -1.569019 19 1 0 1.152612 -2.445036 0.193126 20 1 0 0.347896 1.254885 2.244464 21 1 0 0.348305 -1.254053 2.246408 22 1 0 3.375546 -1.131386 -0.087276 23 1 0 3.376552 1.127969 -0.088056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408522 0.000000 3 O 2.360114 2.360220 0.000000 4 H 1.092910 2.234908 3.343952 0.000000 5 H 2.235155 1.092876 3.344104 2.698538 0.000000 6 C 2.329751 1.489180 1.409033 3.348669 2.250274 7 O 3.538298 2.503545 2.234729 4.535331 2.931165 8 C 1.489132 2.329812 1.408919 2.250506 3.349017 9 O 2.503395 3.538312 2.234691 2.931579 4.535808 10 C 3.048275 2.706707 3.311170 3.895663 3.377516 11 C 2.706206 3.048571 3.310391 3.377405 3.896028 12 C 2.161959 2.915615 3.713826 2.399029 3.617363 13 C 2.727324 3.096639 4.676374 2.665225 3.350077 14 C 3.095435 2.728078 4.676683 3.348086 2.666431 15 C 2.914845 2.162494 3.714814 3.616114 2.399216 16 H 2.560779 3.666928 4.111348 2.490061 4.404200 17 H 2.720601 3.260540 4.981296 2.231114 3.341405 18 H 3.259237 2.721295 4.981747 3.338906 2.232604 19 H 3.666477 2.561326 4.113262 4.403056 2.489833 20 H 3.375853 3.864096 3.453547 4.054342 4.817350 21 H 3.864814 3.376960 3.456032 4.817894 4.054669 22 H 4.193579 3.796188 5.652411 4.419797 3.667362 23 H 3.795536 4.194727 5.652011 3.666423 4.421708 6 7 8 9 10 6 C 0.000000 7 O 1.220556 0.000000 8 C 2.279195 3.406846 0.000000 9 O 3.406894 4.438868 1.220525 0.000000 10 C 2.892353 3.469777 3.397276 4.268309 0.000000 11 C 3.398065 4.270441 2.890273 3.465819 1.397191 12 C 3.768156 4.841222 2.828936 3.371243 2.394465 13 C 4.319304 5.306644 3.895118 4.622670 2.891670 14 C 3.896975 4.626306 4.317884 5.303918 2.496776 15 C 2.831311 3.375616 3.767447 4.839491 1.393116 16 H 4.460587 5.603558 2.957408 3.111111 3.394198 17 H 4.643779 5.699122 4.041857 4.721698 3.834137 18 H 4.043599 4.724999 4.642652 5.697035 3.391635 19 H 2.960450 3.116713 4.460704 5.602928 2.165659 20 H 3.900702 4.705053 3.080568 3.313646 2.171775 21 H 3.083863 3.319143 3.901454 4.704582 1.100680 22 H 4.846070 5.439954 5.349416 6.291291 2.985197 23 H 5.350893 6.294311 4.844059 5.435775 3.473927 11 12 13 14 15 11 C 0.000000 12 C 1.393096 0.000000 13 C 2.496769 1.490531 0.000000 14 C 2.891654 2.520997 1.522940 0.000000 15 C 2.394410 2.714437 2.521070 1.490533 0.000000 16 H 2.165663 1.102363 2.211475 3.512170 3.805901 17 H 3.391553 2.151737 1.122434 2.178293 3.292794 18 H 3.834056 3.292653 2.178314 1.122426 2.151843 19 H 3.394149 3.805938 3.512223 2.211404 1.102354 20 H 1.100606 2.172256 3.475962 3.987876 3.395380 21 H 2.171902 3.395615 3.987863 3.475913 2.172417 22 H 3.474023 3.260379 2.169999 1.126106 2.120560 23 H 2.985314 2.120720 1.126092 2.170029 3.260354 16 17 18 19 20 16 H 0.000000 17 H 2.496064 0.000000 18 H 4.173387 2.288440 0.000000 19 H 4.888612 4.173608 2.496245 0.000000 20 H 2.506093 4.310701 4.931887 4.306387 0.000000 21 H 4.306658 4.932122 4.310926 2.506255 2.508939 22 H 4.218144 2.900629 1.800932 2.597256 4.505327 23 H 2.597713 1.800932 2.900666 4.217978 3.824855 21 22 23 21 H 0.000000 22 H 3.824306 0.000000 23 H 4.504890 2.259355 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.276417 0.703337 -1.026989 2 6 0 -0.277900 -0.705184 -1.026277 3 8 0 -2.153581 0.001860 0.219735 4 1 0 0.143722 1.347300 -1.803679 5 1 0 0.141102 -1.351236 -1.801797 6 6 0 -1.468010 -1.138796 -0.243156 7 8 0 -1.952842 -2.217895 0.057244 8 6 0 -1.464994 1.140398 -0.243551 9 8 0 -1.946219 2.220968 0.057235 10 6 0 0.845224 -0.698655 1.436407 11 6 0 0.845557 0.698536 1.435672 12 6 0 1.303522 1.356508 0.296349 13 6 0 2.401946 0.760037 -0.515667 14 6 0 2.401245 -0.762903 -0.515146 15 6 0 1.302538 -1.357928 0.297550 16 1 0 1.154043 2.443575 0.190773 17 1 0 2.353069 1.142431 -1.569822 18 1 0 2.352033 -1.146009 -1.569019 19 1 0 1.152612 -2.445036 0.193126 20 1 0 0.347896 1.254885 2.244464 21 1 0 0.348305 -1.254053 2.246408 22 1 0 3.375546 -1.131386 -0.087276 23 1 0 3.376552 1.127969 -0.088056 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578169 0.8583601 0.6511363 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.5978917975 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. RHF-AM1 calculation of energy. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.106D+01 DiagD=T ESCF= 24.947076 Diff= 0.206D+02 RMSDP= 0.188D+00. It= 2 PL= 0.919D-01 DiagD=T ESCF= 0.731070 Diff=-0.242D+02 RMSDP= 0.803D-02. It= 3 PL= 0.385D-01 DiagD=F ESCF= -1.109344 Diff=-0.184D+01 RMSDP= 0.454D-02. It= 4 PL= 0.805D-02 DiagD=F ESCF= -1.528468 Diff=-0.419D+00 RMSDP= 0.747D-03. It= 5 PL= 0.299D-02 DiagD=F ESCF= -1.399220 Diff= 0.129D+00 RMSDP= 0.372D-03. It= 6 PL= 0.175D-02 DiagD=F ESCF= -1.401867 Diff=-0.265D-02 RMSDP= 0.473D-03. It= 7 PL= 0.421D-03 DiagD=F ESCF= -1.404621 Diff=-0.275D-02 RMSDP= 0.111D-03. It= 8 PL= 0.211D-03 DiagD=F ESCF= -1.403668 Diff= 0.953D-03 RMSDP= 0.821D-04. 3-point extrapolation. It= 9 PL= 0.153D-03 DiagD=F ESCF= -1.403775 Diff=-0.106D-03 RMSDP= 0.186D-03. It= 10 PL= 0.550D-03 DiagD=F ESCF= -1.403841 Diff=-0.659D-04 RMSDP= 0.969D-04. It= 11 PL= 0.174D-03 DiagD=F ESCF= -1.403714 Diff= 0.127D-03 RMSDP= 0.741D-04. It= 12 PL= 0.120D-03 DiagD=F ESCF= -1.403800 Diff=-0.864D-04 RMSDP= 0.208D-03. It= 13 PL= 0.169D-04 DiagD=F ESCF= -1.404198 Diff=-0.398D-03 RMSDP= 0.604D-05. It= 14 PL= 0.247D-04 DiagD=F ESCF= -1.403912 Diff= 0.285D-03 RMSDP= 0.374D-05. It= 15 PL= 0.930D-05 DiagD=F ESCF= -1.403913 Diff=-0.219D-06 RMSDP= 0.354D-05. It= 16 PL= 0.336D-05 DiagD=F ESCF= -1.403913 Diff=-0.167D-06 RMSDP= 0.147D-05. It= 17 PL= 0.257D-05 DiagD=F ESCF= -1.403913 Diff= 0.504D-08 RMSDP= 0.110D-05. 3-point extrapolation. It= 18 PL= 0.189D-05 DiagD=F ESCF= -1.403913 Diff=-0.190D-07 RMSDP= 0.290D-05. It= 19 PL= 0.734D-05 DiagD=F ESCF= -1.403913 Diff=-0.805D-08 RMSDP= 0.125D-05. It= 20 PL= 0.186D-05 DiagD=F ESCF= -1.403913 Diff= 0.162D-07 RMSDP= 0.952D-06. It= 21 PL= 0.152D-05 DiagD=F ESCF= -1.403913 Diff=-0.143D-07 RMSDP= 0.291D-05. It= 22 PL= 0.350D-06 DiagD=F ESCF= -1.403913 Diff=-0.760D-07 RMSDP= 0.489D-07. Energy= -0.051593854438 NIter= 23. Dipole moment= 2.305042 -0.002676 -0.758075 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55312 -1.45884 -1.44118 -1.36632 -1.22979 Alpha occ. eigenvalues -- -1.19317 -1.18297 -0.97001 -0.89296 -0.87037 Alpha occ. eigenvalues -- -0.83209 -0.81044 -0.68083 -0.66071 -0.64853 Alpha occ. eigenvalues -- -0.64368 -0.62923 -0.60030 -0.58563 -0.57163 Alpha occ. eigenvalues -- -0.55238 -0.54618 -0.54049 -0.52975 -0.52508 Alpha occ. eigenvalues -- -0.47999 -0.47293 -0.45830 -0.45292 -0.44567 Alpha occ. eigenvalues -- -0.42902 -0.42340 -0.36847 -0.34508 Alpha virt. eigenvalues -- -0.03567 -0.02015 0.02870 0.05603 0.06853 Alpha virt. eigenvalues -- 0.06917 0.09391 0.10661 0.11414 0.11629 Alpha virt. eigenvalues -- 0.11752 0.12815 0.13410 0.13820 0.14165 Alpha virt. eigenvalues -- 0.14321 0.14627 0.15075 0.15204 0.15539 Alpha virt. eigenvalues -- 0.15824 0.16195 0.17499 0.18341 0.19147 Alpha virt. eigenvalues -- 0.19771 0.22913 0.23255 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -1.55312 -1.45884 -1.44118 -1.36632 -1.22979 1 1 C 1S 0.27785 0.05441 0.06786 -0.09204 0.49034 2 1PX -0.05575 0.06934 -0.03333 0.02363 -0.04168 3 1PY -0.05347 -0.01281 0.04536 0.05780 -0.11858 4 1PZ 0.05689 0.00639 0.02263 -0.00707 -0.00504 5 2 C 1S 0.27773 0.05411 -0.06827 -0.09205 0.49028 6 1PX -0.05564 0.06944 0.03329 0.02347 -0.04147 7 1PY 0.05372 0.01287 0.04514 -0.05785 0.11869 8 1PZ 0.05676 0.00629 -0.02267 -0.00703 -0.00519 9 3 O 1S 0.47833 -0.30258 0.00024 -0.45868 -0.47562 10 1PX 0.12381 -0.04802 0.00019 -0.09051 0.01495 11 1PY -0.00012 0.00024 0.12206 0.00009 -0.00005 12 1PZ -0.08063 0.03888 -0.00003 0.06086 -0.01319 13 4 H 1S 0.07388 0.03187 0.02609 -0.01336 0.15282 14 5 H 1S 0.07383 0.03174 -0.02627 -0.01335 0.15278 15 6 C 1S 0.36821 -0.16820 -0.33414 0.05999 0.08400 16 1PX -0.02021 0.07783 0.07780 -0.04158 0.17716 17 1PY 0.06964 0.00010 0.17597 -0.29542 -0.00686 18 1PZ 0.02053 -0.03364 -0.04919 0.02607 -0.12635 19 7 O 1S 0.21624 -0.18880 -0.54555 0.51069 -0.06526 20 1PX 0.03672 -0.01684 -0.07330 0.06223 0.02904 21 1PY 0.09311 -0.06618 -0.15890 0.10001 -0.01951 22 1PZ -0.02099 0.01406 0.04504 -0.03814 -0.02216 23 8 C 1S 0.36849 -0.16716 0.33443 0.05986 0.08398 24 1PX -0.02036 0.07765 -0.07745 -0.04061 0.17717 25 1PY -0.06949 0.00021 0.17635 0.29553 0.00637 26 1PZ 0.02063 -0.03355 0.04937 0.02606 -0.12643 27 9 O 1S 0.21653 -0.18722 0.54612 0.51051 -0.06524 28 1PX 0.03648 -0.01638 0.07283 0.06187 0.02911 29 1PY -0.09332 0.06576 -0.15930 -0.10015 0.01943 30 1PZ -0.02103 0.01395 -0.04513 -0.03818 -0.02217 31 10 C 1S 0.16003 0.31956 -0.01577 0.04308 -0.13608 32 1PX 0.00404 0.03972 0.00249 0.00821 -0.02620 33 1PY 0.02429 0.05070 0.00938 0.00440 -0.02799 34 1PZ -0.04889 -0.08098 0.00703 -0.00717 0.00032 35 11 C 1S 0.16012 0.31960 0.01479 0.04314 -0.13586 36 1PX 0.00401 0.03970 -0.00264 0.00821 -0.02616 37 1PY -0.02429 -0.05078 0.00955 -0.00438 0.02813 38 1PZ -0.04890 -0.08095 -0.00678 -0.00719 0.00019 39 12 C 1S 0.16454 0.32413 0.02823 0.04236 -0.06677 40 1PX -0.01298 0.02511 -0.00940 0.00834 -0.04814 41 1PY -0.04571 -0.09011 0.00108 -0.00723 0.02185 42 1PZ 0.00176 0.01984 -0.00140 0.00711 -0.04793 43 13 C 1S 0.13072 0.31727 0.00833 0.04596 -0.10774 44 1PX -0.03409 -0.05779 -0.00416 -0.00408 -0.00980 45 1PY -0.01794 -0.04580 0.00474 -0.00616 0.01939 46 1PZ 0.01925 0.04779 0.00159 0.00800 -0.02796 47 14 C 1S 0.13069 0.31725 -0.00942 0.04592 -0.10795 48 1PX -0.03405 -0.05772 0.00434 -0.00405 -0.00975 49 1PY 0.01800 0.04590 0.00457 0.00619 -0.01930 50 1PZ 0.01924 0.04777 -0.00175 0.00799 -0.02800 51 15 C 1S 0.16442 0.32405 -0.02924 0.04225 -0.06720 52 1PX -0.01289 0.02521 0.00927 0.00837 -0.04815 53 1PY 0.04571 0.09011 0.00076 0.00724 -0.02187 54 1PZ 0.00173 0.01977 0.00134 0.00710 -0.04791 55 16 H 1S 0.04783 0.08507 0.01452 0.01429 -0.00928 56 17 H 1S 0.04232 0.09583 0.00388 0.01258 -0.01934 57 18 H 1S 0.04231 0.09581 -0.00421 0.01257 -0.01942 58 19 H 1S 0.04777 0.08504 -0.01475 0.01422 -0.00946 59 20 H 1S 0.04296 0.07923 0.00759 0.01251 -0.04103 60 21 H 1S 0.04290 0.07921 -0.00781 0.01248 -0.04111 61 22 H 1S 0.03767 0.09893 -0.00291 0.01605 -0.04601 62 23 H 1S 0.03768 0.09893 0.00256 0.01606 -0.04593 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -1.19317 -1.18297 -0.97001 -0.89296 -0.87037 1 1 C 1S 0.00535 -0.10828 -0.32504 -0.04773 -0.00373 2 1PX 0.01821 -0.02365 0.09803 -0.00516 0.09285 3 1PY -0.00010 -0.06048 -0.17023 -0.02699 0.03552 4 1PZ -0.02757 -0.02663 -0.04123 0.02342 0.00852 5 2 C 1S 0.00534 0.10879 0.32506 0.04759 -0.00380 6 1PX 0.01819 0.02350 -0.09846 0.00501 0.09274 7 1PY 0.00004 -0.06027 -0.16997 -0.02706 -0.03564 8 1PZ -0.02752 0.02665 0.04132 -0.02326 0.00857 9 3 O 1S 0.04888 -0.00020 0.00005 -0.00007 0.08935 10 1PX -0.00684 0.00000 -0.00033 0.00006 -0.04804 11 1PY 0.00001 -0.00360 -0.25339 0.00032 -0.00030 12 1PZ -0.00555 -0.00001 0.00009 0.00002 0.04019 13 4 H 1S 0.02182 -0.06178 -0.14663 -0.04850 0.02913 14 5 H 1S 0.02177 0.06194 0.14668 0.04837 0.02910 15 6 C 1S -0.00572 0.03549 0.37199 0.01321 -0.06558 16 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