Entering Link 1 = C:\G03W\l1.exe PID= 4768. 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\exo 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; --------- exo TS MO --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.30474 -0.70407 -0.66221 C -2.30792 0.69268 -0.66606 C -1.37414 1.35396 0.13083 C -0.97022 0.76384 1.4377 C -0.9635 -0.75821 1.4404 C -1.36713 -1.35684 0.13726 H -1.21671 2.43965 0.02413 H 0.03767 1.15403 1.74629 H 0.04923 -1.13816 1.74604 H -1.20621 -2.44265 0.0369 H -2.91683 1.24563 -1.39564 H -2.9119 -1.26394 -1.38798 H -1.68802 -1.12951 2.21851 H -1.70143 1.13137 2.21138 C 0.29326 -0.70599 -1.09905 C 0.29175 0.7041 -1.10064 O 2.07735 0.00257 0.27432 H -0.0636 -1.34913 -1.907 H -0.06672 1.34496 -1.90963 C 1.42343 1.14111 -0.23883 O 1.88239 2.22086 0.09748 C 1.42709 -1.13851 -0.23762 O 1.88993 -2.21651 0.09899 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.304743 -0.704070 -0.662213 2 6 0 -2.307920 0.692677 -0.666055 3 6 0 -1.374141 1.353964 0.130832 4 6 0 -0.970224 0.763841 1.437701 5 6 0 -0.963502 -0.758214 1.440397 6 6 0 -1.367133 -1.356840 0.137263 7 1 0 -1.216711 2.439650 0.024135 8 1 0 0.037668 1.154033 1.746288 9 1 0 0.049227 -1.138158 1.746044 10 1 0 -1.206207 -2.442655 0.036901 11 1 0 -2.916828 1.245630 -1.395642 12 1 0 -2.911901 -1.263937 -1.387983 13 1 0 -1.688018 -1.129511 2.218510 14 1 0 -1.701428 1.131367 2.211381 15 6 0 0.293257 -0.705993 -1.099051 16 6 0 0.291749 0.704104 -1.100644 17 8 0 2.077349 0.002571 0.274323 18 1 0 -0.063597 -1.349129 -1.906995 19 1 0 -0.066725 1.344961 -1.909630 20 6 0 1.423430 1.141106 -0.238833 21 8 0 1.882389 2.220864 0.097480 22 6 0 1.427090 -1.138512 -0.237625 23 8 0 1.889930 -2.216513 0.098992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396755 0.000000 3 C 2.393835 1.394372 0.000000 4 C 2.888831 2.494050 1.489732 0.000000 5 C 2.494560 2.889583 2.518905 1.522072 0.000000 6 C 1.394412 2.393935 2.710821 2.519120 1.489776 7 H 3.396743 2.172329 1.102217 2.206187 3.506601 8 H 3.839312 3.396179 2.154733 1.123976 2.180046 9 H 3.395484 3.837489 3.293260 2.179898 1.124010 10 H 2.172147 3.396796 3.801492 3.507070 2.205912 11 H 2.171150 1.099464 2.172957 3.471199 3.984218 12 H 1.099469 2.171246 3.394836 3.983275 3.471563 13 H 2.976561 3.467761 3.259535 2.170178 1.126164 14 H 3.462710 2.973200 2.117865 1.126196 2.170130 15 C 2.634471 2.984943 2.921686 3.192476 2.833897 16 C 2.986126 2.635769 2.171184 2.835372 3.189188 17 O 4.536427 4.537746 3.709398 3.349728 3.344443 18 H 2.643543 3.278093 3.630011 4.058769 3.516255 19 H 3.280748 2.644790 2.423408 3.515485 4.055890 20 C 4.181291 3.782404 2.829905 2.946637 3.482050 21 O 5.163763 4.525156 3.370106 3.472248 4.333293 22 C 3.780952 4.181759 3.767638 3.488950 2.945389 23 O 4.523517 5.164362 4.837715 4.342249 3.473915 6 7 8 9 10 6 C 0.000000 7 H 3.801153 0.000000 8 H 3.296500 2.488391 0.000000 9 H 2.154547 4.167527 2.292221 0.000000 10 H 1.102253 4.882333 4.171977 2.489778 0.000000 11 H 3.394732 2.516316 4.313834 4.934584 4.310667 12 H 2.172858 4.310951 4.936617 4.313493 2.515763 13 H 2.118074 4.216198 2.900958 1.800367 2.591507 14 H 3.256516 2.594340 1.800356 2.903804 4.212747 15 C 2.170016 3.665599 3.408955 2.888059 2.560230 16 C 2.920923 2.559824 2.893443 3.399468 3.666057 17 O 3.705568 4.105214 2.766377 2.753271 4.100882 18 H 2.424512 4.406108 4.429735 3.660865 2.506010 19 H 3.630505 2.502051 3.662388 4.420779 4.408338 20 C 3.764097 2.953932 2.420993 3.320123 4.453578 21 O 4.833316 3.107679 2.694381 4.166687 5.593881 22 C 2.827700 4.456618 3.334991 2.415253 2.951340 23 O 3.368822 5.597918 4.183902 2.695147 3.105006 11 12 13 14 15 11 H 0.000000 12 H 2.509583 0.000000 13 H 4.495927 3.810873 0.000000 14 H 3.808000 4.489782 2.260929 0.000000 15 C 3.768480 3.266163 3.887291 4.279442 0.000000 16 C 3.267299 3.770825 4.277664 3.889064 1.410098 17 O 5.410710 5.409243 4.386281 4.393806 2.360339 18 H 3.890397 2.896458 4.439231 5.079013 1.092585 19 H 2.897782 3.895317 5.078696 4.438537 2.234511 20 C 4.492991 5.089191 4.568954 3.970942 2.330030 21 O 5.119862 6.110290 5.335877 4.301085 3.538858 22 C 5.088689 4.490645 3.966936 4.575763 1.488188 23 O 6.109443 5.116256 4.298331 5.344936 2.503267 16 17 18 19 20 16 C 0.000000 17 O 2.360307 0.000000 18 H 2.234332 3.341989 0.000000 19 H 1.092548 3.341963 2.694094 0.000000 20 C 1.488083 1.409682 3.345936 2.248039 0.000000 21 O 2.503237 2.233855 4.533170 2.931679 1.220503 22 C 2.330029 1.409608 2.247955 3.345852 2.279621 23 O 3.538830 2.233876 2.931315 4.532898 3.406664 21 22 23 21 O 0.000000 22 C 3.406611 0.000000 23 O 4.437384 1.220500 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 -2.304743 -0.704070 -0.662213 2 6 0 -2.307920 0.692677 -0.666055 3 6 0 -1.374141 1.353964 0.130832 4 6 0 -0.970224 0.763841 1.437701 5 6 0 -0.963502 -0.758214 1.440397 6 6 0 -1.367133 -1.356840 0.137263 7 1 0 -1.216711 2.439650 0.024135 8 1 0 0.037668 1.154033 1.746288 9 1 0 0.049227 -1.138158 1.746044 10 1 0 -1.206207 -2.442655 0.036901 11 1 0 -2.916828 1.245630 -1.395642 12 1 0 -2.911901 -1.263937 -1.387983 13 1 0 -1.688018 -1.129511 2.218510 14 1 0 -1.701428 1.131367 2.211381 15 6 0 0.293257 -0.705993 -1.099051 16 6 0 0.291749 0.704104 -1.100644 17 8 0 2.077349 0.002571 0.274323 18 1 0 -0.063597 -1.349129 -1.906995 19 1 0 -0.066724 1.344961 -1.909630 20 6 0 1.423430 1.141106 -0.238833 21 8 0 1.882389 2.220864 0.097480 22 6 0 1.427090 -1.138512 -0.237625 23 8 0 1.889930 -2.216513 0.098992 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200152 0.8806872 0.6753701 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 424.7127709733 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= 24.914113 Diff= 0.206D+02 RMSDP= 0.188D+00. It= 2 PL= 0.842D-01 DiagD=T ESCF= 0.775558 Diff=-0.241D+02 RMSDP= 0.813D-02. It= 3 PL= 0.368D-01 DiagD=F ESCF= -1.080956 Diff=-0.186D+01 RMSDP= 0.449D-02. It= 4 PL= 0.739D-02 DiagD=F ESCF= -1.494538 Diff=-0.414D+00 RMSDP= 0.779D-03. It= 5 PL= 0.245D-02 DiagD=F ESCF= -1.369367 Diff= 0.125D+00 RMSDP= 0.378D-03. It= 6 PL= 0.153D-02 DiagD=F ESCF= -1.372072 Diff=-0.270D-02 RMSDP= 0.458D-03. It= 7 PL= 0.372D-03 DiagD=F ESCF= -1.374675 Diff=-0.260D-02 RMSDP= 0.122D-03. It= 8 PL= 0.240D-03 DiagD=F ESCF= -1.373915 Diff= 0.761D-03 RMSDP= 0.909D-04. 3-point extrapolation. It= 9 PL= 0.166D-03 DiagD=F ESCF= -1.374043 Diff=-0.128D-03 RMSDP= 0.203D-03. It= 10 PL= 0.559D-03 DiagD=F ESCF= -1.374125 Diff=-0.819D-04 RMSDP= 0.107D-03. It= 11 PL= 0.154D-03 DiagD=F ESCF= -1.373967 Diff= 0.158D-03 RMSDP= 0.824D-04. It= 12 PL= 0.134D-03 DiagD=F ESCF= -1.374073 Diff=-0.106D-03 RMSDP= 0.254D-03. It= 13 PL= 0.319D-04 DiagD=F ESCF= -1.374647 Diff=-0.574D-03 RMSDP= 0.471D-05. It= 14 PL= 0.405D-04 DiagD=F ESCF= -1.374215 Diff= 0.432D-03 RMSDP= 0.338D-05. It= 15 PL= 0.121D-04 DiagD=F ESCF= -1.374215 Diff=-0.177D-06 RMSDP= 0.165D-05. It= 16 PL= 0.333D-05 DiagD=F ESCF= -1.374215 Diff=-0.430D-07 RMSDP= 0.455D-06. It= 17 PL= 0.190D-05 DiagD=F ESCF= -1.374215 Diff= 0.530D-08 RMSDP= 0.273D-06. It= 18 PL= 0.112D-05 DiagD=F ESCF= -1.374215 Diff=-0.140D-08 RMSDP= 0.443D-06. It= 19 PL= 0.386D-06 DiagD=F ESCF= -1.374215 Diff=-0.231D-08 RMSDP= 0.603D-07. Energy= -0.050502455665 NIter= 20. Dipole moment= -2.074579 -0.003272 -0.700119 ********************************************************************** 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 -- -1.55585 -1.45666 -1.44461 -1.36899 -1.23234 Alpha occ. eigenvalues -- -1.19004 -1.18099 -0.97166 -0.89236 -0.86948 Alpha occ. eigenvalues -- -0.83217 -0.81024 -0.67969 -0.66427 -0.65435 Alpha occ. eigenvalues -- -0.64684 -0.63205 -0.59050 -0.58331 -0.57026 Alpha occ. eigenvalues -- -0.55533 -0.54825 -0.54273 -0.52982 -0.52327 Alpha occ. eigenvalues -- -0.48020 -0.46963 -0.45537 -0.45523 -0.44543 Alpha occ. eigenvalues -- -0.43246 -0.42549 -0.36670 -0.34274 Alpha virt. eigenvalues -- -0.04044 -0.02013 0.03386 0.05261 0.06308 Alpha virt. eigenvalues -- 0.06705 0.09318 0.10607 0.11565 0.11892 Alpha virt. eigenvalues -- 0.12347 0.12753 0.13247 0.13832 0.14308 Alpha virt. eigenvalues -- 0.14674 0.14739 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17566 0.18170 0.19089 Alpha virt. eigenvalues -- 0.19532 0.22628 0.22986 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -1.55585 -1.45666 -1.44461 -1.36899 -1.23234 1 1 C 1S 0.13721 0.34558 -0.00930 0.04421 -0.05487 2 1PX 0.03834 0.06808 -0.00480 0.00446 0.01101 3 1PY 0.02072 0.05568 0.00571 0.00650 -0.01020 4 1PZ 0.02400 0.05952 -0.00221 0.00921 -0.03130 5 2 C 1S 0.13715 0.34560 0.00925 0.04426 -0.05542 6 1PX 0.03838 0.06831 0.00476 0.00451 0.01078 7 1PY -0.02045 -0.05503 0.00575 -0.00640 0.00975 8 1PZ 0.02412 0.05989 0.00218 0.00927 -0.03151 9 3 C 1S 0.15892 0.32825 0.02936 0.04135 -0.06166 10 1PX 0.00923 -0.03538 0.00915 -0.00892 0.03830 11 1PY -0.04357 -0.09161 0.00108 -0.00710 0.01825 12 1PZ -0.00177 0.00658 -0.00084 0.00644 -0.06231 13 4 C 1S 0.14558 0.29654 0.01737 0.04406 -0.18475 14 1PX 0.00092 -0.03265 0.00401 -0.00622 0.02015 15 1PY -0.01988 -0.04325 0.00900 -0.00426 0.03331 16 1PZ -0.03929 -0.07020 -0.00615 -0.00611 -0.00324 17 5 C 1S 0.14580 0.29643 -0.01735 0.04389 -0.18407 18 1PX 0.00077 -0.03317 -0.00403 -0.00633 0.02042 19 1PY 0.01964 0.04276 0.00904 0.00426 -0.03350 20 1PZ -0.03941 -0.07026 0.00612 -0.00606 -0.00342 21 6 C 1S 0.15914 0.32816 -0.02941 0.04119 -0.06046 22 1PX 0.00912 -0.03580 -0.00916 -0.00897 0.03833 23 1PY 0.04361 0.09146 0.00106 0.00706 -0.01832 24 1PZ -0.00200 0.00611 0.00087 0.00638 -0.06224 25 7 H 1S 0.04660 0.08600 0.01499 0.01392 -0.00867 26 8 H 1S 0.05871 0.07909 0.01731 0.01427 -0.05539 27 9 H 1S 0.05907 0.07901 -0.01733 0.01408 -0.05511 28 10 H 1S 0.04668 0.08597 -0.01503 0.01388 -0.00830 29 11 H 1S 0.03409 0.08968 0.00314 0.01203 -0.01237 30 12 H 1S 0.03411 0.08968 -0.00316 0.01201 -0.01218 31 13 H 1S 0.04094 0.09344 -0.00489 0.01564 -0.07081 32 14 H 1S 0.04091 0.09356 0.00488 0.01570 -0.07106 33 15 C 1S 0.27315 0.05609 -0.06785 -0.09423 0.48719 34 1PX 0.05301 -0.06868 -0.03173 -0.02320 0.03949 35 1PY 0.05247 0.01341 0.04501 -0.05805 0.11724 36 1PZ 0.06031 0.00230 -0.02503 -0.00878 -0.00372 37 16 C 1S 0.27305 0.05601 0.06794 -0.09421 0.48696 38 1PX 0.05309 -0.06861 0.03162 -0.02335 0.03976 39 1PY -0.05227 -0.01359 0.04512 0.05800 -0.11728 40 1PZ 0.06043 0.00226 0.02502 -0.00887 -0.00344 41 17 O 1S 0.48244 -0.29371 0.00018 -0.46106 -0.46414 42 1PX -0.11869 0.04256 -0.00024 0.08639 -0.01293 43 1PY -0.00028 0.00010 0.12224 0.00020 0.00001 44 1PZ -0.08887 0.04149 -0.00009 0.06772 -0.01599 45 18 H 1S 0.07168 0.03077 -0.02592 -0.01439 0.15385 46 19 H 1S 0.07164 0.03076 0.02594 -0.01438 0.15370 47 20 C 1S 0.37127 -0.16147 0.33447 0.05799 0.08511 48 1PX 0.02029 -0.07448 0.07340 0.03876 -0.16324 49 1PY -0.06816 -0.00118 0.17599 0.29564 0.00639 50 1PZ 0.02465 -0.03765 0.05561 0.02945 -0.13815 51 21 O 1S 0.22140 -0.18476 0.54549 0.50942 -0.06007 52 1PX -0.03574 0.01461 -0.06968 -0.05898 -0.02659 53 1PY -0.09501 0.06427 -0.15926 -0.09969 0.01841 54 1PZ -0.02352 0.01543 -0.05010 -0.04226 -0.02500 55 22 C 1S 0.37145 -0.16155 -0.33428 0.05792 0.08510 56 1PX 0.02009 -0.07454 -0.07399 0.03977 -0.16342 57 1PY 0.06821 0.00096 0.17577 -0.29551 -0.00703 58 1PZ 0.02459 -0.03762 -0.05565 0.02961 -0.13815 59 23 O 1S 0.22157 -0.18491 -0.54540 0.50938 -0.06027 60 1PX -0.03610 0.01486 0.07024 -0.05934 -0.02657 61 1PY 0.09494 -0.06425 -0.15895 0.09945 -0.01856 62 1PZ -0.02357 0.01547 0.05013 -0.04227 -0.02498 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -1.19004 -1.18099 -0.97166 -0.89236 -0.86948 1 1 C 1S 0.42632 0.24684 0.07541 0.29961 -0.21332 2 1PX -0.00308 0.07684 0.00469 0.02666 0.16820 3 1PY 0.09940 -0.14682 -0.04435 -0.17314 -0.22258 4 1PZ -0.02647 0.06457 0.02315 -0.01096 0.13388 5 2 C 1S 0.42696 -0.24550 -0.07519 -0.29957 -0.21374 6 1PX -0.00241 -0.07611 -0.00455 -0.02607 0.16707 7 1PY -0.09917 -0.14779 -0.04459 -0.17337 0.22383 8 1PZ -0.02574 -0.06394 -0.02290 0.01186 0.13279 9 3 C 1S 0.02223 -0.48288 -0.08460 -0.03580 0.39331 10 1PX -0.11618 0.02871 0.06280 0.15094 0.02170 11 1PY -0.01808 0.00501 0.00402 0.00514 0.10856 12 1PZ -0.16418 -0.00820 -0.02520 0.26050 -0.01728 13 4 C 1S -0.41475 -0.24717 -0.05603 0.37860 -0.17200 14 1PX -0.02475 0.02904 0.02448 0.01305 -0.04465 15 1PY 0.07962 -0.12370 -0.02784 0.17803 0.15616 16 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0.000000 0.000000 4.205531 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.264586 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829427 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.829347 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677308 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263224 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.677400 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263188 Mulliken atomic charges: 1 1 C -0.148758 2 C -0.149132 3 C -0.080561 4 C -0.151529 5 C -0.151524 6 C -0.080828 7 H 0.138103 8 H 0.107588 9 H 0.107490 10 H 0.138108 11 H 0.140083 12 H 0.140074 13 H 0.102918 14 H 0.102843 15 C -0.204862 16 C -0.205531 17 O -0.264586 18 H 0.170573 19 H 0.170653 20 C 0.322692 21 O -0.263224 22 C 0.322600 23 O -0.263188 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008684 2 C -0.009049 3 C 0.057542 4 C 0.058902 5 C 0.058884 6 C 0.057280 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.034290 16 C -0.034879 17 O -0.264586 18 H 0.000000 19 H 0.000000 20 C 0.322692 21 O -0.263224 22 C 0.322600 23 O -0.263188 Sum of Mulliken charges= 0.00000 1|1|UNPC-UNK|SP|RAM1|ZDO|C10H10O3|PCUSER|11-Dec-2010|0||# ram1 geom=co nnectivity pop=full||exo TS MO||0,1|C,0,-2.30474322,-0.70406954,-0.662 21341|C,0,-2.30792025,0.692677,-0.66605538|C,0,-1.37414107,1.35396432, 0.13083179|C,0,-0.97022358,0.76384065,1.43770065|C,0,-0.96350232,-0.75 821381,1.44039741|C,0,-1.36713294,-1.35684044,0.13726287|H,0,-1.216711 15,2.43965008,0.02413481|H,0,0.03766816,1.1540329,1.74628769|H,0,0.049 22681,-1.13815846,1.74604399|H,0,-1.206207,-2.44265472,0.03690119|H,0, -2.91682823,1.2456297,-1.39564185|H,0,-2.9119007,-1.26393677,-1.387982 75|H,0,-1.68801835,-1.12951076,2.21851014|H,0,-1.70142841,1.13136687,2 .21138091|C,0,0.29325721,-0.70599267,-1.09905097|C,0,0.29174905,0.7041 0378,-1.100644|O,0,2.07734856,0.0025706,0.2743232|H,0,-0.06359661,-1.3 4912936,-1.906995|H,0,-0.0667245,1.34496147,-1.90963014|C,0,1.42342964 ,1.14110606,-0.23883279|O,0,1.88238925,2.22086364,0.09748|C,0,1.427090 01,-1.13851172,-0.23762473|O,0,1.88993028,-2.21651333,0.0989921||Versi on=IA32W-G03RevE.01|State=1-A|HF=-0.0505025|RMSD=0.000e+000|Thermal=0. |Dipole=-2.0745792,-0.0032717,-0.700119|PG=C01 [X(C10H10O3)]||@ THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929 Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 11 20:05:18 2010.