Entering Link 1 = C:\G09W\l1.exe PID= 3484. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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. 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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 09, Revision B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 10-Nov-2011 ****************************************** %chk=H:\Module3\DA_endo_MO.chk -------------------------------------------------------- # ram1 scrf=check guess=input geom=connectivity pop=full -------------------------------------------------------- 1/38=1,40=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,70=2,116=1/1,2,3; 4/5=15,35=1/1; 5/5=2,35=1,38=6/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.30347 -1.35726 0.29693 C 0.8461 -0.69862 1.43605 C 0.8461 0.69862 1.43606 C 1.30347 1.35726 0.29693 C -0.27732 0.70424 -1.02618 C -0.27732 -0.70425 -1.02617 C 2.40173 -0.76148 -0.51582 C 2.40173 0.76148 -0.51581 C -1.46698 1.13962 -0.24326 O -2.1549 0. 0.21849 C -1.46698 -1.13961 -0.24326 O -1.94949 -2.21957 0.05786 H 0.14223 -1.34894 -1.80261 H 0.14223 1.34894 -1.80261 O -1.94948 2.21957 0.05786 H 1.15339 -2.44428 0.19168 H 2.35254 -1.14435 -1.56978 H 2.35255 1.14436 -1.56977 H 1.15338 2.44428 0.19169 H 0.349 1.25439 2.24563 H 0.349 -1.25439 2.24562 H 3.37631 -1.12957 -0.08821 H 3.37631 1.12956 -0.08819 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303470 -1.357260 0.296929 2 6 0 0.846099 -0.698624 1.436054 3 6 0 0.846097 0.698618 1.436055 4 6 0 1.303468 1.357258 0.296933 5 6 0 -0.277315 0.704244 -1.026175 6 6 0 -0.277317 -0.704245 -1.026175 7 6 0 2.401731 -0.761482 -0.515817 8 6 0 2.401733 0.761484 -0.515810 9 6 0 -1.466979 1.139617 -0.243261 10 8 0 -2.154903 0.000002 0.218486 11 6 0 -1.466982 -1.139615 -0.243260 12 8 0 -1.949486 -2.219569 0.057864 13 1 0 0.142228 -1.348942 -1.802605 14 1 0 0.142232 1.348938 -1.802605 15 8 0 -1.949481 2.219572 0.057863 16 1 0 1.153387 -2.444278 0.191683 17 1 0 2.352538 -1.144354 -1.569780 18 1 0 2.352548 1.144365 -1.569771 19 1 0 1.153383 2.444276 0.191689 20 1 0 0.348998 1.254385 2.245626 21 1 0 0.349002 -1.254394 2.245624 22 1 0 3.376311 -1.129566 -0.088209 23 1 0 3.376311 1.129562 -0.088193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393052 0.000000 3 C 2.394459 1.397242 0.000000 4 C 2.714518 2.394459 1.393052 0.000000 5 C 2.915353 3.048388 2.706412 2.162387 0.000000 6 C 2.162388 2.706412 3.048387 2.915355 1.408489 7 C 1.490531 2.496746 2.891659 2.521071 3.096144 8 C 2.521072 2.891658 2.496745 1.490531 2.727829 9 C 3.768499 3.398464 2.892215 2.830999 1.489229 10 O 3.716000 3.313090 3.313087 3.715997 2.360185 11 C 2.831003 2.892216 3.398461 3.768498 2.329823 12 O 3.373789 3.468137 4.269720 4.840718 3.538358 13 H 2.399291 3.377463 3.895748 3.616636 2.234822 14 H 3.616632 3.895748 3.377464 2.399291 1.092929 15 O 4.840720 4.269724 3.468137 3.373784 2.503497 16 H 1.102366 2.165685 3.394214 3.805953 3.666508 17 H 2.151853 3.391617 3.834182 3.292905 3.260207 18 H 3.292910 3.834185 3.391618 2.151854 2.721284 19 H 3.805953 3.394213 2.165685 1.102366 2.560821 20 H 3.395457 2.171811 1.100631 2.172326 3.376331 21 H 2.172326 1.100631 2.171811 3.395457 3.864350 22 H 2.120576 2.985140 3.473848 3.260261 4.194237 23 H 3.260256 3.473840 2.985134 2.120576 3.796010 6 7 8 9 10 6 C 0.000000 7 C 2.727827 0.000000 8 C 3.096150 1.522966 0.000000 9 C 2.329824 4.319187 3.896691 0.000000 10 O 2.360185 4.677817 4.677818 1.408962 0.000000 11 C 1.489229 3.896692 4.319192 2.279232 1.408962 12 O 2.503497 4.624740 5.305553 3.406996 2.234836 13 H 1.092929 2.665762 3.348895 3.348735 3.343840 14 H 2.234822 3.348885 2.665762 2.250540 3.343841 15 O 3.538358 5.305548 4.624736 1.220568 2.234836 16 H 2.560822 2.211498 3.512239 4.460919 4.113394 17 H 2.721275 1.122430 2.178414 4.643801 4.982416 18 H 3.260222 2.178414 1.122430 4.043320 4.982424 19 H 3.666508 3.512239 2.211498 2.959327 4.113387 20 H 3.864348 3.987856 3.475947 3.083100 3.457209 21 H 3.376330 3.475947 3.987855 3.901746 3.457216 22 H 3.796008 1.126117 2.169957 5.350765 5.653699 23 H 4.194241 2.169957 1.126117 4.845782 5.653696 11 12 13 14 15 11 C 0.000000 12 O 1.220568 0.000000 13 H 2.250540 2.931656 0.000000 14 H 3.348734 4.535513 2.697879 0.000000 15 O 3.406996 4.439141 4.535513 2.931656 0.000000 16 H 2.959334 3.113876 2.489858 4.403193 5.603320 17 H 4.043316 4.723635 2.231935 3.340084 5.698472 18 H 4.643813 5.698486 3.340105 2.231941 4.723633 19 H 4.460916 5.603317 4.403197 2.489860 3.113867 20 H 3.901740 4.705071 4.817493 4.054611 3.316761 21 H 3.083102 3.316761 4.054609 4.817494 4.705079 22 H 4.845784 5.438158 3.666957 4.420566 6.293021 23 H 5.350766 6.293022 4.420575 3.666960 5.438153 16 17 18 19 20 16 H 0.000000 17 H 2.496101 0.000000 18 H 4.173615 2.288718 0.000000 19 H 4.888554 4.173608 2.496098 0.000000 20 H 4.306487 4.932083 4.310867 2.506299 0.000000 21 H 2.506298 4.310866 4.932086 4.306488 2.508779 22 H 2.597729 1.800939 2.900668 4.218068 4.504956 23 H 4.218063 2.900673 1.800939 2.597732 3.824515 21 22 23 21 H 0.000000 22 H 3.824520 0.000000 23 H 4.504947 2.259128 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303470 -1.357260 0.296929 2 6 0 0.846099 -0.698624 1.436054 3 6 0 0.846097 0.698618 1.436055 4 6 0 1.303468 1.357258 0.296933 5 6 0 -0.277315 0.704244 -1.026175 6 6 0 -0.277317 -0.704245 -1.026175 7 6 0 2.401731 -0.761482 -0.515817 8 6 0 2.401733 0.761484 -0.515810 9 6 0 -1.466979 1.139617 -0.243261 10 8 0 -2.154903 0.000002 0.218486 11 6 0 -1.466982 -1.139615 -0.243260 12 8 0 -1.949486 -2.219569 0.057864 13 1 0 0.142228 -1.348942 -1.802605 14 1 0 0.142232 1.348938 -1.802605 15 8 0 -1.949481 2.219572 0.057863 16 1 0 1.153387 -2.444278 0.191683 17 1 0 2.352538 -1.144354 -1.569780 18 1 0 2.352548 1.144365 -1.569771 19 1 0 1.153383 2.444276 0.191689 20 1 0 0.348998 1.254385 2.245626 21 1 0 0.349002 -1.254394 2.245624 22 1 0 3.376311 -1.129566 -0.088209 23 1 0 3.376310 1.129562 -0.088193 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578002 0.8580967 0.6509528 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6221385706 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from file: "H:\Module3\DA_endo_unfreeze_coordinate_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.515048024844E-01 A.U. after 2 cycles Convg = 0.2586D-08 -V/T = 0.9989 ********************************************************************** 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 -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 1 1 C 1S 0.16411 0.32432 0.02867 0.04227 -0.06691 2 1PX -0.01292 0.02511 -0.00933 0.00834 -0.04831 3 1PY 0.04563 0.09020 -0.00090 0.00723 -0.02182 4 1PZ 0.00173 0.01981 -0.00137 0.00709 -0.04770 5 2 C 1S 0.15970 0.31984 0.01525 0.04305 -0.13542 6 1PX 0.00402 0.03968 -0.00257 0.00820 -0.02623 7 1PY 0.02423 0.05079 -0.00943 0.00437 -0.02792 8 1PZ -0.04882 -0.08107 -0.00689 -0.00718 0.00023 9 3 C 1S 0.15970 0.31984 -0.01525 0.04305 -0.13542 10 1PX 0.00402 0.03968 0.00257 0.00820 -0.02624 11 1PY -0.02423 -0.05079 -0.00943 -0.00437 0.02792 12 1PZ -0.04882 -0.08107 0.00689 -0.00718 0.00023 13 4 C 1S 0.16411 0.32432 -0.02866 0.04227 -0.06691 14 1PX -0.01292 0.02511 0.00933 0.00834 -0.04831 15 1PY -0.04563 -0.09020 -0.00090 -0.00723 0.02182 16 1PZ 0.00173 0.01981 0.00137 0.00709 -0.04770 17 5 C 1S 0.27778 0.05449 -0.06803 -0.09187 0.49034 18 1PX -0.05579 0.06935 0.03331 0.02351 -0.04159 19 1PY -0.05363 -0.01291 -0.04522 0.05777 -0.11867 20 1PZ 0.05678 0.00641 -0.02264 -0.00698 -0.00509 21 6 C 1S 0.27778 0.05449 0.06803 -0.09187 0.49034 22 1PX -0.05579 0.06935 -0.03331 0.02351 -0.04159 23 1PY 0.05363 0.01291 -0.04522 -0.05777 0.11867 24 1PZ 0.05678 0.00641 0.02264 -0.00698 -0.00509 25 7 C 1S 0.13037 0.31737 0.00884 0.04588 -0.10832 26 1PX -0.03398 -0.05781 -0.00423 -0.00406 -0.00983 27 1PY 0.01793 0.04587 -0.00463 0.00617 -0.01943 28 1PZ 0.01922 0.04784 0.00166 0.00799 -0.02794 29 8 C 1S 0.13037 0.31737 -0.00884 0.04588 -0.10832 30 1PX -0.03398 -0.05781 0.00423 -0.00406 -0.00983 31 1PY -0.01793 -0.04587 -0.00463 -0.00617 0.01943 32 1PZ 0.01922 0.04784 -0.00166 0.00799 -0.02794 33 9 C 1S 0.36851 -0.16733 -0.33429 0.06017 0.08397 34 1PX -0.02040 0.07763 0.07758 -0.04097 0.17730 35 1PY -0.06970 0.00008 -0.17617 0.29544 0.00657 36 1PZ 0.02057 -0.03353 -0.04936 0.02626 -0.12623 37 10 O 1S 0.47890 -0.30212 0.00000 -0.45841 -0.47563 38 1PX 0.12402 -0.04808 0.00000 -0.09048 0.01488 39 1PY 0.00000 0.00000 -0.12204 0.00000 0.00000 40 1PZ -0.08048 0.03869 0.00000 0.06069 -0.01316 41 11 C 1S 0.36851 -0.16733 0.33429 0.06017 0.08397 42 1PX -0.02040 0.07763 -0.07758 -0.04097 0.17730 43 1PY 0.06970 -0.00008 -0.17617 -0.29544 -0.00657 44 1PZ 0.02057 -0.03353 0.04936 0.02626 -0.12623 45 12 O 1S 0.21635 -0.18757 0.54584 0.51076 -0.06533 46 1PX 0.03652 -0.01657 0.07297 0.06202 0.02905 47 1PY 0.09321 -0.06583 0.15915 0.10020 -0.01950 48 1PZ -0.02105 0.01400 -0.04516 -0.03822 -0.02206 49 13 H 1S 0.07382 0.03185 0.02617 -0.01335 0.15279 50 14 H 1S 0.07382 0.03185 -0.02617 -0.01335 0.15279 51 15 O 1S 0.21635 -0.18757 -0.54584 0.51076 -0.06533 52 1PX 0.03652 -0.01657 -0.07297 0.06202 0.02905 53 1PY -0.09321 0.06583 0.15915 -0.10020 0.01950 54 1PZ -0.02105 0.01400 0.04516 -0.03821 -0.02206 55 16 H 1S 0.04767 0.08509 0.01462 0.01425 -0.00934 56 17 H 1S 0.04217 0.09584 0.00402 0.01255 -0.01956 57 18 H 1S 0.04217 0.09584 -0.00402 0.01255 -0.01956 58 19 H 1S 0.04767 0.08509 -0.01462 0.01425 -0.00934 59 20 H 1S 0.04279 0.07927 -0.00770 0.01248 -0.04090 60 21 H 1S 0.04279 0.07927 0.00770 0.01248 -0.04090 61 22 H 1S 0.03755 0.09895 0.00272 0.01603 -0.04617 62 23 H 1S 0.03755 0.09895 -0.00272 0.01603 -0.04617 6 7 8 9 10 O O O O O Eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87034 1 1 C 1S -0.02466 0.48245 0.07961 -0.05915 0.39290 2 1PX 0.12514 0.01797 0.06530 0.18036 -0.01948 3 1PY -0.01754 0.00556 0.00328 -0.00665 -0.10805 4 1PZ -0.16055 0.02121 0.02528 -0.24532 -0.02039 5 2 C 1S -0.42176 0.24259 0.04284 -0.32077 -0.20724 6 1PX 0.02538 0.03661 0.02533 0.01043 0.07525 7 1PY -0.09728 -0.14497 -0.02596 0.18556 -0.21847 8 1PZ -0.00609 -0.09303 -0.00679 0.02516 -0.19208 9 3 C 1S -0.42176 -0.24259 -0.04284 0.32077 -0.20724 10 1PX 0.02538 -0.03661 -0.02533 -0.01043 0.07524 11 1PY 0.09728 -0.14497 -0.02596 0.18556 0.21847 12 1PZ -0.00609 0.09303 0.00679 -0.02516 -0.19208 13 4 C 1S -0.02466 -0.48245 -0.07961 0.05915 0.39290 14 1PX 0.12514 -0.01797 -0.06530 -0.18036 -0.01948 15 1PY 0.01754 0.00556 0.00328 -0.00665 0.10805 16 1PZ -0.16055 -0.02121 -0.02528 0.24532 -0.02039 17 5 C 1S 0.00593 -0.10857 0.32486 -0.04767 -0.00367 18 1PX 0.01816 -0.02356 -0.09828 -0.00506 0.09292 19 1PY -0.00022 -0.06039 0.17001 -0.02702 0.03551 20 1PZ -0.02758 -0.02661 0.04124 0.02333 0.00842 21 6 C 1S 0.00593 0.10856 -0.32486 0.04767 -0.00367 22 1PX 0.01816 0.02356 0.09828 0.00506 0.09292 23 1PY 0.00022 -0.06039 0.17001 -0.02702 -0.03551 24 1PZ -0.02758 0.02661 -0.04124 -0.02334 0.00842 25 7 C 1S 0.43054 0.25083 0.09326 0.36452 -0.17864 26 1PX 0.02292 -0.07079 -0.00284 0.00802 -0.16329 27 1PY 0.08282 -0.12603 -0.04525 -0.17109 -0.16087 28 1PZ -0.03282 0.05421 0.02078 -0.02558 0.09820 29 8 C 1S 0.43054 -0.25083 -0.09326 -0.36452 -0.17864 30 1PX 0.02292 0.07079 0.00284 -0.00802 -0.16329 31 1PY -0.08282 -0.12603 -0.04525 -0.17109 0.16087 32 1PZ -0.03282 -0.05421 -0.02078 0.02558 0.09820 33 9 C 1S -0.00568 -0.03549 0.37207 -0.01324 -0.06593 34 1PX -0.02299 -0.05272 0.10147 -0.00106 -0.01364 35 1PY 0.00069 0.02061 -0.11142 0.00035 0.02225 36 1PZ -0.00346 0.01639 -0.07079 0.02320 0.02954 37 10 O 1S 0.04824 0.00000 0.00000 0.00000 0.08953 38 1PX -0.00679 0.00000 0.00000 0.00000 -0.04822 39 1PY 0.00000 -0.00359 0.25374 0.00010 0.00000 40 1PZ -0.00552 0.00000 0.00000 0.00000 0.04021 41 11 C 1S -0.00568 0.03549 -0.37207 0.01324 -0.06593 42 1PX -0.02299 0.05272 -0.10147 0.00106 -0.01364 43 1PY -0.00069 0.02061 -0.11142 0.00035 -0.02225 44 1PZ -0.00346 -0.01639 0.07079 -0.02320 0.02954 45 12 O 1S 0.01458 -0.07545 0.30069 -0.00464 0.02516 46 1PX -0.00501 0.00995 -0.05930 -0.00084 -0.00561 47 1PY 0.00225 -0.00675 -0.09766 0.00154 -0.01801 48 1PZ -0.00273 -0.00046 0.04011 -0.01115 0.01306 49 13 H 1S 0.02201 0.06188 -0.14651 0.04843 0.02920 50 14 H 1S 0.02201 -0.06188 0.14651 -0.04843 0.02920 51 15 O 1S 0.01458 0.07545 -0.30069 0.00464 0.02516 52 1PX -0.00501 -0.00996 0.05930 0.00084 -0.00561 53 1PY -0.00225 -0.00675 -0.09766 0.00154 0.01801 54 1PZ -0.00273 0.00046 -0.04011 0.01115 0.01306 55 16 H 1S -0.00245 0.18220 0.02049 -0.01985 0.22290 56 17 H 1S 0.16478 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0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 22 H 1S 0.90062 62 23 H 1S 0.00000 0.90062 Gross orbital populations: 1 1 1 C 1S 1.24655 2 1PX 0.92120 3 1PY 0.99817 4 1PZ 0.91751 5 2 C 1S 1.22424 6 1PX 1.01845 7 1PY 0.94648 8 1PZ 0.96119 9 3 C 1S 1.22424 10 1PX 1.01845 11 1PY 0.94648 12 1PZ 0.96119 13 4 C 1S 1.24655 14 1PX 0.92120 15 1PY 0.99817 16 1PZ 0.91751 17 5 C 1S 1.24874 18 1PX 0.97693 19 1PY 0.95411 20 1PZ 1.02711 21 6 C 1S 1.24874 22 1PX 0.97693 23 1PY 0.95411 24 1PZ 1.02711 25 7 C 1S 1.21283 26 1PX 0.97702 27 1PY 0.94787 28 1PZ 1.00232 29 8 C 1S 1.21283 30 1PX 0.97702 31 1PY 0.94787 32 1PZ 1.00232 33 9 C 1S 1.23844 34 1PX 0.82392 35 1PY 0.83881 36 1PZ 0.77770 37 10 O 1S 1.88316 38 1PX 1.50352 39 1PY 1.18981 40 1PZ 1.68218 41 11 C 1S 1.23844 42 1PX 0.82392 43 1PY 0.83881 44 1PZ 0.77770 45 12 O 1S 1.91056 46 1PX 1.60603 47 1PY 1.25601 48 1PZ 1.49266 49 13 H 1S 0.82673 50 14 H 1S 0.82673 51 15 O 1S 1.91056 52 1PX 1.60603 53 1PY 1.25601 54 1PZ 1.49266 55 16 H 1S 0.86128 56 17 H 1S 0.90990 57 18 H 1S 0.90990 58 19 H 1S 0.86128 59 20 H 1S 0.84729 60 21 H 1S 0.84729 61 22 H 1S 0.90062 62 23 H 1S 0.90062 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083420 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150354 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150354 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083420 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.206894 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.206894 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.140039 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.140039 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.678884 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.258665 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.678884 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.265265 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.826732 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826732 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.265265 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861276 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.909897 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909897 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.861276 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.847285 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.847285 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.900622 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.900622 Mulliken atomic charges: 1 1 C -0.083420 2 C -0.150354 3 C -0.150354 4 C -0.083420 5 C -0.206894 6 C -0.206894 7 C -0.140039 8 C -0.140039 9 C 0.321116 10 O -0.258665 11 C 0.321116 12 O -0.265265 13 H 0.173268 14 H 0.173268 15 O -0.265265 16 H 0.138724 17 H 0.090103 18 H 0.090103 19 H 0.138724 20 H 0.152715 21 H 0.152715 22 H 0.099378 23 H 0.099378 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055304 2 C 0.002361 3 C 0.002361 4 C 0.055304 5 C -0.033626 6 C -0.033626 7 C 0.049443 8 C 0.049443 9 C 0.321116 10 O -0.258665 11 C 0.321116 12 O -0.265265 15 O -0.265265 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8572 Y= 0.0000 Z= -1.9278 Tot= 6.1663 N-N= 4.686221385706D+02 E-N=-8.394476853605D+02 KE=-4.711705963574D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.552762 -1.375346 2 O -1.458859 -1.329350 3 O -1.441144 -1.216359 4 O -1.366463 -1.144875 5 O -1.229859 -1.107351 6 O -1.193201 -1.116119 7 O -1.183028 -1.103149 8 O -0.969995 -0.881480 9 O -0.892941 -0.838912 10 O -0.870345 -0.818084 11 O -0.832184 -0.756422 12 O -0.810487 -0.750106 13 O -0.680802 -0.643566 14 O -0.660682 -0.628242 15 O -0.648516 -0.641990 16 O -0.643669 -0.595300 17 O -0.629220 -0.596535 18 O -0.600269 -0.573476 19 O -0.585630 -0.525010 20 O -0.571620 -0.501759 21 O -0.552367 -0.517265 22 O -0.546171 -0.515958 23 O -0.540530 -0.510719 24 O -0.529753 -0.515294 25 O -0.525063 -0.510250 26 O -0.480014 -0.467949 27 O -0.472916 -0.496352 28 O -0.458319 -0.447348 29 O -0.452964 -0.426350 30 O -0.445665 -0.441760 31 O -0.429011 -0.393958 32 O -0.423339 -0.394598 33 O -0.368433 -0.388058 34 O -0.345052 -0.389240 35 V -0.035699 -0.295900 36 V -0.020144 -0.298246 37 V 0.028718 -0.261585 38 V 0.056023 -0.225882 39 V 0.068499 -0.247486 40 V 0.069144 -0.244416 41 V 0.093909 -0.254603 42 V 0.106600 -0.209067 43 V 0.114132 -0.243349 44 V 0.116290 -0.246623 45 V 0.117534 -0.282053 46 V 0.128173 -0.301963 47 V 0.134128 -0.287898 48 V 0.138220 -0.203860 49 V 0.141648 -0.218980 50 V 0.143222 -0.266464 51 V 0.146257 -0.265038 52 V 0.150754 -0.270578 53 V 0.152054 -0.239432 54 V 0.155404 -0.249329 55 V 0.158260 -0.245567 56 V 0.161968 -0.216415 57 V 0.175016 -0.214906 58 V 0.183429 -0.171003 59 V 0.191506 -0.191138 60 V 0.197715 -0.109579 61 V 0.229120 -0.078743 62 V 0.232482 -0.087478 Total kinetic energy from orbitals=-4.711705963574D+01 1|1|UNPC-CHWS-273|SP|RAM1|ZDO|C10H10O3|MS8009|10-Nov-2011|0||# ram1 sc rf=check guess=input geom=connectivity pop=full||Title Card Required|| 0,1|C,0,1.30346998,-1.35725992,0.29692899|C,0,0.84609875,-0.69862391,1 .43605364|C,0,0.8460971,0.69861793,1.43605545|C,0,1.30346824,1.3572576 2,0.29693289|C,0,-0.27731537,0.70424369,-1.02617518|C,0,-0.27731719,-0 .70424546,-1.02617495|C,0,2.40173094,-0.76148201,-0.51581656|C,0,2.401 73292,0.76148384,-0.51581038|C,0,-1.46697897,1.13961703,-0.24326106|O, 0,-2.15490334,0.00000209,0.21848603|C,0,-1.46698199,-1.13961497,-0.243 26037|O,0,-1.94948648,-2.21956879,0.05786435|H,0,0.14222759,-1.3489415 5,-1.802605|H,0,0.14223215,1.34893792,-1.8026053|O,0,-1.94948063,2.219 57237,0.05786272|H,0,1.15338687,-2.44427829,0.19168328|H,0,2.35253788, -1.14435385,-1.56977961|H,0,2.35254815,1.14436458,-1.56977053|H,0,1.15 33832,2.44427584,0.19168927|H,0,0.34899816,1.25438508,2.24562634|H,0,0 .34900213,-1.25439425,2.24562378|H,0,3.37631068,-1.12956601,-0.0882090 6|H,0,3.3763105,1.129562,-0.08819284||Version=IA32W-G09RevB.01|State=1 -A|HF=-0.0515048|RMSD=2.586e-009|Dipole=2.304382,-0.0000031,-0.7584534 |PG=C01 [X(C10H10O3)]||@ SUCCESS IS COUNTED SWEETEST BY THOSE WHO NE'ER SUCCEED. TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 10 18:56:03 2011.