Entering Link 1 = C:\G09W\l1.exe PID= 3272. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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: EM64W-G09RevC.01 23-Sep-2011 15-Mar-2013 ****************************************** %chk=H:\3rdyearlab\mod_3\diels\optimisation_cyclohexamal_endo_ckaye.chk --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.97075 0.7613 1.44154 C 1.05265 1.28741 0.01096 C 1.05282 -1.28735 0.01081 C 0.97096 -0.76141 1.44146 H 1.84295 1.15018 2.02658 H 0.03917 1.15022 1.92948 H 1.84335 -1.15011 2.02633 H 0.03955 -1.15063 1.92949 C 2.33144 0.76192 -0.63889 H 2.40899 1.15087 -1.68624 H 3.21551 1.14946 -0.07071 C 2.33149 -0.76164 -0.63908 H 2.40891 -1.15034 -1.68653 H 3.21567 -1.14928 -0.07113 H 1.04683 -2.40888 0.01313 H 1.04655 2.40893 0.01336 C -0.13975 -0.77431 -0.79943 C -0.13983 0.77432 -0.79941 C -1.46626 -1.141 -0.20284 C -1.46638 1.14094 -0.20288 O -2.01305 -2.20886 0.03942 O -2.01327 2.20875 0.0394 O -2.21429 -0.00007 0.11305 H -0.08497 -1.17927 -1.84608 H -0.0849 1.1793 -1.84606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5265 estimate D2E/DX2 ! ! R2 R(1,4) 1.5227 estimate D2E/DX2 ! ! R3 R(1,5) 1.1199 estimate D2E/DX2 ! ! R4 R(1,6) 1.1212 estimate D2E/DX2 ! ! R5 R(2,9) 1.5277 estimate D2E/DX2 ! ! R6 R(2,16) 1.1215 estimate D2E/DX2 ! ! R7 R(2,18) 1.5303 estimate D2E/DX2 ! ! R8 R(3,4) 1.5265 estimate D2E/DX2 ! ! R9 R(3,12) 1.5277 estimate D2E/DX2 ! ! R10 R(3,15) 1.1215 estimate D2E/DX2 ! ! R11 R(3,17) 1.5303 estimate D2E/DX2 ! ! R12 R(4,7) 1.1199 estimate D2E/DX2 ! ! R13 R(4,8) 1.1212 estimate D2E/DX2 ! ! R14 R(9,10) 1.1199 estimate D2E/DX2 ! ! R15 R(9,11) 1.1201 estimate D2E/DX2 ! ! R16 R(9,12) 1.5236 estimate D2E/DX2 ! ! R17 R(12,13) 1.1199 estimate D2E/DX2 ! ! R18 R(12,14) 1.1201 estimate D2E/DX2 ! ! R19 R(17,18) 1.5486 estimate D2E/DX2 ! ! R20 R(17,19) 1.5 estimate D2E/DX2 ! ! R21 R(17,24) 1.1236 estimate D2E/DX2 ! ! R22 R(18,20) 1.5 estimate D2E/DX2 ! ! R23 R(18,25) 1.1236 estimate D2E/DX2 ! ! R24 R(19,21) 1.2239 estimate D2E/DX2 ! ! R25 R(19,23) 1.4004 estimate D2E/DX2 ! ! R26 R(20,22) 1.2239 estimate D2E/DX2 ! ! R27 R(20,23) 1.4004 estimate D2E/DX2 ! ! A1 A(2,1,4) 110.1576 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.1544 estimate D2E/DX2 ! ! A3 A(2,1,6) 109.4433 estimate D2E/DX2 ! ! A4 A(4,1,5) 110.3138 estimate D2E/DX2 ! ! A5 A(4,1,6) 110.304 estimate D2E/DX2 ! ! A6 A(5,1,6) 107.4147 estimate D2E/DX2 ! ! A7 A(1,2,9) 108.9674 estimate D2E/DX2 ! ! A8 A(1,2,16) 110.0205 estimate D2E/DX2 ! ! A9 A(1,2,18) 109.8103 estimate D2E/DX2 ! ! A10 A(9,2,16) 110.4532 estimate D2E/DX2 ! ! A11 A(9,2,18) 108.1612 estimate D2E/DX2 ! ! A12 A(16,2,18) 109.4002 estimate D2E/DX2 ! ! A13 A(4,3,12) 108.9673 estimate D2E/DX2 ! ! A14 A(4,3,15) 110.0187 estimate D2E/DX2 ! ! A15 A(4,3,17) 109.8112 estimate D2E/DX2 ! ! A16 A(12,3,15) 110.4548 estimate D2E/DX2 ! ! A17 A(12,3,17) 108.1598 estimate D2E/DX2 ! ! A18 A(15,3,17) 109.401 estimate D2E/DX2 ! ! A19 A(1,4,3) 110.158 estimate D2E/DX2 ! ! A20 A(1,4,7) 110.3136 estimate D2E/DX2 ! ! A21 A(1,4,8) 110.304 estimate D2E/DX2 ! ! A22 A(3,4,7) 109.1532 estimate D2E/DX2 ! ! A23 A(3,4,8) 109.4434 estimate D2E/DX2 ! ! A24 A(7,4,8) 107.4156 estimate D2E/DX2 ! ! A25 A(2,9,10) 109.6529 estimate D2E/DX2 ! ! A26 A(2,9,11) 109.0199 estimate D2E/DX2 ! ! A27 A(2,9,12) 110.1247 estimate D2E/DX2 ! ! A28 A(10,9,11) 107.4314 estimate D2E/DX2 ! ! A29 A(10,9,12) 110.3157 estimate D2E/DX2 ! ! A30 A(11,9,12) 110.2448 estimate D2E/DX2 ! ! A31 A(3,12,9) 110.1239 estimate D2E/DX2 ! ! A32 A(3,12,13) 109.6525 estimate D2E/DX2 ! ! A33 A(3,12,14) 109.0219 estimate D2E/DX2 ! ! A34 A(9,12,13) 110.3151 estimate D2E/DX2 ! ! A35 A(9,12,14) 110.2452 estimate D2E/DX2 ! ! A36 A(13,12,14) 107.4309 estimate D2E/DX2 ! ! A37 A(3,17,18) 109.5894 estimate D2E/DX2 ! ! A38 A(3,17,19) 113.3669 estimate D2E/DX2 ! ! A39 A(3,17,24) 109.5342 estimate D2E/DX2 ! ! A40 A(18,17,19) 104.1471 estimate D2E/DX2 ! ! A41 A(18,17,24) 111.1267 estimate D2E/DX2 ! ! A42 A(19,17,24) 108.996 estimate D2E/DX2 ! ! A43 A(2,18,17) 109.5874 estimate D2E/DX2 ! ! A44 A(2,18,20) 113.3652 estimate D2E/DX2 ! ! A45 A(2,18,25) 109.5318 estimate D2E/DX2 ! ! A46 A(17,18,20) 104.1501 estimate D2E/DX2 ! ! A47 A(17,18,25) 111.1252 estimate D2E/DX2 ! ! A48 A(20,18,25) 109.0009 estimate D2E/DX2 ! ! A49 A(17,19,21) 133.4001 estimate D2E/DX2 ! ! A50 A(17,19,23) 111.2802 estimate D2E/DX2 ! ! A51 A(21,19,23) 115.3126 estimate D2E/DX2 ! ! A52 A(18,20,22) 133.4029 estimate D2E/DX2 ! ! A53 A(18,20,23) 111.2778 estimate D2E/DX2 ! ! A54 A(22,20,23) 115.3124 estimate D2E/DX2 ! ! A55 A(19,23,20) 109.1265 estimate D2E/DX2 ! ! D1 D(4,1,2,9) -59.0836 estimate D2E/DX2 ! ! D2 D(4,1,2,16) 179.6845 estimate D2E/DX2 ! ! D3 D(4,1,2,18) 59.2188 estimate D2E/DX2 ! ! D4 D(5,1,2,9) 62.1812 estimate D2E/DX2 ! ! D5 D(5,1,2,16) -59.0507 estimate D2E/DX2 ! ! D6 D(5,1,2,18) -179.5165 estimate D2E/DX2 ! ! D7 D(6,1,2,9) 179.478 estimate D2E/DX2 ! ! D8 D(6,1,2,16) 58.2462 estimate D2E/DX2 ! ! D9 D(6,1,2,18) -62.2196 estimate D2E/DX2 ! ! D10 D(2,1,4,3) -0.0075 estimate D2E/DX2 ! ! D11 D(2,1,4,7) 120.5613 estimate D2E/DX2 ! ! D12 D(2,1,4,8) -120.9323 estimate D2E/DX2 ! ! D13 D(5,1,4,3) -120.5778 estimate D2E/DX2 ! ! D14 D(5,1,4,7) -0.0089 estimate D2E/DX2 ! ! D15 D(5,1,4,8) 118.4974 estimate D2E/DX2 ! ! D16 D(6,1,4,3) 120.9167 estimate D2E/DX2 ! ! D17 D(6,1,4,7) -118.5144 estimate D2E/DX2 ! ! D18 D(6,1,4,8) -0.008 estimate D2E/DX2 ! ! D19 D(1,2,9,10) -179.3602 estimate D2E/DX2 ! ! D20 D(1,2,9,11) -62.001 estimate D2E/DX2 ! ! D21 D(1,2,9,12) 59.0721 estimate D2E/DX2 ! ! D22 D(16,2,9,10) -58.3928 estimate D2E/DX2 ! ! D23 D(16,2,9,11) 58.9665 estimate D2E/DX2 ! ! D24 D(16,2,9,12) -179.9604 estimate D2E/DX2 ! ! D25 D(18,2,9,10) 61.3061 estimate D2E/DX2 ! ! D26 D(18,2,9,11) 178.6653 estimate D2E/DX2 ! ! D27 D(18,2,9,12) -60.2616 estimate D2E/DX2 ! ! D28 D(1,2,18,17) -58.8685 estimate D2E/DX2 ! ! D29 D(1,2,18,20) 57.005 estimate D2E/DX2 ! ! D30 D(1,2,18,25) 178.9819 estimate D2E/DX2 ! ! D31 D(9,2,18,17) 59.9315 estimate D2E/DX2 ! ! D32 D(9,2,18,20) 175.8049 estimate D2E/DX2 ! ! D33 D(9,2,18,25) -62.2181 estimate D2E/DX2 ! ! D34 D(16,2,18,17) -179.7092 estimate D2E/DX2 ! ! D35 D(16,2,18,20) -63.8358 estimate D2E/DX2 ! ! D36 D(16,2,18,25) 58.1412 estimate D2E/DX2 ! ! D37 D(12,3,4,1) 59.0931 estimate D2E/DX2 ! ! D38 D(12,3,4,7) -62.1709 estimate D2E/DX2 ! ! D39 D(12,3,4,8) -179.4682 estimate D2E/DX2 ! ! D40 D(15,3,4,1) -179.6742 estimate D2E/DX2 ! ! D41 D(15,3,4,7) 59.0618 estimate D2E/DX2 ! ! D42 D(15,3,4,8) -58.2355 estimate D2E/DX2 ! ! D43 D(17,3,4,1) -59.208 estimate D2E/DX2 ! ! D44 D(17,3,4,7) 179.528 estimate D2E/DX2 ! ! D45 D(17,3,4,8) 62.2307 estimate D2E/DX2 ! ! D46 D(4,3,12,9) -59.0636 estimate D2E/DX2 ! ! D47 D(4,3,12,13) 179.3703 estimate D2E/DX2 ! ! D48 D(4,3,12,14) 62.0107 estimate D2E/DX2 ! ! D49 D(15,3,12,9) 179.9702 estimate D2E/DX2 ! ! D50 D(15,3,12,13) 58.4041 estimate D2E/DX2 ! ! D51 D(15,3,12,14) -58.9555 estimate D2E/DX2 ! ! D52 D(17,3,12,9) 60.2703 estimate D2E/DX2 ! ! D53 D(17,3,12,13) -61.2958 estimate D2E/DX2 ! ! D54 D(17,3,12,14) -178.6554 estimate D2E/DX2 ! ! D55 D(4,3,17,18) 58.8721 estimate D2E/DX2 ! ! D56 D(4,3,17,19) -57.0 estimate D2E/DX2 ! ! D57 D(4,3,17,24) -178.9735 estimate D2E/DX2 ! ! D58 D(12,3,17,18) -59.9274 estimate D2E/DX2 ! ! D59 D(12,3,17,19) -175.7996 estimate D2E/DX2 ! ! D60 D(12,3,17,24) 62.2269 estimate D2E/DX2 ! ! D61 D(15,3,17,18) 179.7117 estimate D2E/DX2 ! ! D62 D(15,3,17,19) 63.8396 estimate D2E/DX2 ! ! D63 D(15,3,17,24) -58.1339 estimate D2E/DX2 ! ! D64 D(2,9,12,3) -0.0072 estimate D2E/DX2 ! ! D65 D(2,9,12,13) 121.1636 estimate D2E/DX2 ! ! D66 D(2,9,12,14) -120.3467 estimate D2E/DX2 ! ! D67 D(10,9,12,3) -121.1795 estimate D2E/DX2 ! ! D68 D(10,9,12,13) -0.0086 estimate D2E/DX2 ! ! D69 D(10,9,12,14) 118.4811 estimate D2E/DX2 ! ! D70 D(11,9,12,3) 120.3302 estimate D2E/DX2 ! ! D71 D(11,9,12,13) -118.499 estimate D2E/DX2 ! ! D72 D(11,9,12,14) -0.0093 estimate D2E/DX2 ! ! D73 D(3,17,18,2) -0.0043 estimate D2E/DX2 ! ! D74 D(3,17,18,20) -121.594 estimate D2E/DX2 ! ! D75 D(3,17,18,25) 121.1883 estimate D2E/DX2 ! ! D76 D(19,17,18,2) 121.5867 estimate D2E/DX2 ! ! D77 D(19,17,18,20) -0.003 estimate D2E/DX2 ! ! D78 D(19,17,18,25) -117.2206 estimate D2E/DX2 ! ! D79 D(24,17,18,2) -121.2024 estimate D2E/DX2 ! ! D80 D(24,17,18,20) 117.2079 estimate D2E/DX2 ! ! D81 D(24,17,18,25) -0.0097 estimate D2E/DX2 ! ! D82 D(3,17,19,21) -61.1663 estimate D2E/DX2 ! ! D83 D(3,17,19,23) 119.8709 estimate D2E/DX2 ! ! D84 D(18,17,19,21) 179.7846 estimate D2E/DX2 ! ! D85 D(18,17,19,23) 0.8218 estimate D2E/DX2 ! ! D86 D(24,17,19,21) 61.1068 estimate D2E/DX2 ! ! D87 D(24,17,19,23) -117.856 estimate D2E/DX2 ! ! D88 D(2,18,20,22) 61.1657 estimate D2E/DX2 ! ! D89 D(2,18,20,23) -119.8642 estimate D2E/DX2 ! ! D90 D(17,18,20,22) -179.7867 estimate D2E/DX2 ! ! D91 D(17,18,20,23) -0.8166 estimate D2E/DX2 ! ! D92 D(25,18,20,22) -61.1068 estimate D2E/DX2 ! ! D93 D(25,18,20,23) 117.8633 estimate D2E/DX2 ! ! D94 D(17,19,23,20) -1.3713 estimate D2E/DX2 ! ! D95 D(21,19,23,20) 179.4624 estimate D2E/DX2 ! ! D96 D(18,20,23,19) 1.3691 estimate D2E/DX2 ! ! D97 D(22,20,23,19) -179.4586 estimate D2E/DX2 ! ! D98 D(23,21,24,17) 49.7452 estimate D2E/DX2 ! ! D99 D(23,22,25,18) -49.7396 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 150 maximum allowed number of steps= 150. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.970750 0.761301 1.441541 2 6 0 1.052653 1.287408 0.010956 3 6 0 1.052815 -1.287355 0.010812 4 6 0 0.970957 -0.761407 1.441462 5 1 0 1.842947 1.150184 2.026580 6 1 0 0.039168 1.150221 1.929480 7 1 0 1.843354 -1.150110 2.026326 8 1 0 0.039553 -1.150630 1.929489 9 6 0 2.331436 0.761915 -0.638895 10 1 0 2.408990 1.150872 -1.686237 11 1 0 3.215505 1.149464 -0.070715 12 6 0 2.331487 -0.761644 -0.639076 13 1 0 2.408910 -1.150337 -1.686528 14 1 0 3.215673 -1.149276 -0.071133 15 1 0 1.046831 -2.408880 0.013128 16 1 0 1.046554 2.408931 0.013356 17 6 0 -0.139755 -0.774311 -0.799432 18 6 0 -0.139829 0.774323 -0.799409 19 6 0 -1.466260 -1.141003 -0.202841 20 6 0 -1.466383 1.140944 -0.202883 21 8 0 -2.013046 -2.208864 0.039415 22 8 0 -2.013268 2.208751 0.039405 23 8 0 -2.214292 -0.000073 0.113053 24 1 0 -0.084969 -1.179274 -1.846085 25 1 0 -0.084903 1.179296 -1.846056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526457 0.000000 3 C 2.500141 2.574763 0.000000 4 C 1.522707 2.500133 1.526460 0.000000 5 H 1.119923 2.169363 3.260248 2.181033 0.000000 6 H 1.121244 2.174099 3.263517 2.181906 1.806390 7 H 2.181032 3.260125 2.169350 1.119925 2.300294 8 H 2.181903 3.263614 2.174101 1.121241 2.924962 9 C 2.485896 1.527657 2.501299 2.915355 2.737541 10 H 3.464577 2.176869 3.265599 3.937924 3.755717 11 H 2.734322 2.168785 3.259135 3.313020 2.506504 12 C 2.915465 2.501315 1.527654 2.485896 3.316546 13 H 3.937953 3.265499 2.176862 3.464577 4.404529 14 H 3.313332 3.259268 2.168809 2.734435 3.401807 15 H 3.477959 3.696294 1.121544 2.181757 4.165900 16 H 2.181776 1.121541 3.696292 3.477965 2.504348 17 C 2.934840 2.515800 1.530338 2.501090 3.952357 18 C 2.501082 1.530347 2.515825 2.934930 3.472590 19 C 3.501680 3.505398 2.532352 2.964431 4.601163 20 C 2.964435 2.532335 3.505519 3.501919 3.990270 21 O 4.437440 4.650080 3.201484 3.600714 5.486411 22 O 3.600758 3.201492 4.650208 4.437702 4.465403 23 O 3.533986 3.512970 3.513052 3.534135 4.630967 24 H 3.960916 3.290487 2.180436 3.478154 4.913325 25 H 3.478134 2.180416 3.290400 3.960927 4.326056 6 7 8 9 10 6 H 0.000000 7 H 2.925062 0.000000 8 H 2.300851 1.806399 0.000000 9 C 3.464365 3.316242 3.937913 0.000000 10 H 4.323131 4.404268 4.897409 1.119923 0.000000 11 H 3.753651 3.401237 4.402036 1.120090 1.805652 12 C 3.937948 2.737434 3.464361 1.523560 2.181804 13 H 4.897321 3.755680 4.323128 2.181799 2.301209 14 H 4.402309 2.506510 3.753696 2.181028 2.924035 15 H 4.165932 2.504380 2.504045 3.482713 4.173147 16 H 2.504139 4.165778 4.166065 2.188381 2.515464 17 C 3.344069 3.472586 2.760575 2.914198 3.314944 18 C 2.760466 3.952370 3.344324 2.476504 2.724836 19 C 3.473156 3.990339 2.610439 4.270098 4.740329 20 C 2.610315 4.601376 3.473639 3.841510 4.149573 21 O 4.366621 4.465489 2.984191 5.306615 5.815506 22 O 2.984186 5.486650 4.367142 4.629241 4.863467 23 O 3.114589 4.631165 3.114970 4.670085 5.092824 24 H 4.438113 4.326065 3.777735 3.326340 3.416865 25 H 3.777686 4.913211 4.438331 2.733156 2.499171 11 12 13 14 15 11 H 0.000000 12 C 2.181022 0.000000 13 H 2.924129 1.119925 0.000000 14 H 2.298740 1.120091 1.805649 0.000000 15 H 4.167972 2.188401 2.515556 2.509498 0.000000 16 H 2.509517 3.482709 4.173009 4.168099 4.817811 17 C 3.935697 2.476471 2.724706 3.453971 2.177167 18 C 3.453982 2.914156 3.314719 3.935735 3.493016 19 C 5.213696 3.841497 4.149501 4.683792 2.823080 20 C 4.683761 4.270120 4.740155 5.213839 4.354786 21 O 6.215162 4.629229 4.863440 5.336145 3.066519 22 O 5.336130 5.306645 5.815322 6.215335 5.539622 23 O 5.553188 4.670096 5.092699 5.553297 4.055522 24 H 4.412266 2.733229 2.499145 3.747745 2.499914 25 H 3.747722 3.326108 3.416393 4.412075 4.196713 16 17 18 19 20 16 H 0.000000 17 C 3.492990 0.000000 18 C 2.177162 1.548634 0.000000 19 C 4.354653 1.500000 2.404950 0.000000 20 C 2.823013 2.404998 1.500000 2.281947 0.000000 21 O 5.539482 2.504162 3.621046 1.223924 3.402759 22 O 3.066474 3.621099 2.504190 3.402756 1.223927 23 O 4.055410 2.394948 2.394926 1.400379 1.400394 24 H 4.196794 1.123601 2.216998 2.147017 3.160986 25 H 2.499922 2.216982 1.123606 3.161027 2.147085 21 22 23 24 25 21 O 0.000000 22 O 4.417615 0.000000 23 O 2.219162 2.219175 0.000000 24 H 2.886632 4.330372 3.124540 0.000000 25 H 4.330400 2.886751 3.124630 2.358570 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -0.971304 -0.761300 1.441168 2 6 0 -1.052658 -1.287408 0.010552 3 6 0 -1.052819 1.287355 0.010407 4 6 0 -0.971511 0.761408 1.441088 5 1 0 -1.843726 -1.150182 2.025871 6 1 0 -0.039911 -1.150220 1.929465 7 1 0 -1.844132 1.150111 2.025616 8 1 0 -0.040294 1.150631 1.929473 9 6 0 -2.331191 -0.761914 -0.639791 10 1 0 -2.408342 -1.150871 -1.687163 11 1 0 -3.215478 -1.149462 -0.071951 12 6 0 -2.331241 0.761645 -0.639973 13 1 0 -2.408260 1.150338 -1.687455 14 1 0 -3.215645 1.149278 -0.072370 15 1 0 -1.046834 2.408881 0.012725 16 1 0 -1.046560 -2.408930 0.012954 17 6 0 0.140063 0.774311 -0.799378 18 6 0 0.140136 -0.774323 -0.799355 19 6 0 1.466338 1.141002 -0.202277 20 6 0 1.466460 -1.140945 -0.202319 21 8 0 2.013032 2.208863 0.040189 22 8 0 2.013251 -2.208752 0.040180 23 8 0 2.214248 0.000072 0.113904 24 1 0 0.085679 1.179274 -1.846052 25 1 0 0.085612 -1.179297 -1.846023 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2662079 0.8646156 0.6526419 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 496.4716517202 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F NBF= 64 NBsUse= 64 1.00D-04 NBFU= 64 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) (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) (A) The electronic state of the initial guess is 1-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=900310. SCF Done: E(RAM1) = -0.213614550135 A.U. after 15 cycles Convg = 0.3143D-08 -V/T = 0.9956 ********************************************************************** 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) (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) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.59077 -1.47789 -1.44914 -1.36930 -1.21973 Alpha occ. eigenvalues -- -1.21790 -1.18091 -0.98186 -0.89543 -0.88150 Alpha occ. eigenvalues -- -0.86063 -0.79394 -0.69691 -0.68868 -0.66771 Alpha occ. eigenvalues -- -0.64960 -0.63153 -0.60173 -0.59581 -0.56597 Alpha occ. eigenvalues -- -0.55824 -0.55246 -0.52139 -0.50592 -0.50440 Alpha occ. eigenvalues -- -0.50228 -0.50114 -0.49306 -0.46443 -0.45746 Alpha occ. eigenvalues -- -0.43606 -0.43097 -0.42260 -0.42239 -0.41690 Alpha virt. eigenvalues -- 0.00930 0.03489 0.05758 0.07883 0.09101 Alpha virt. eigenvalues -- 0.09273 0.09910 0.11531 0.11893 0.12403 Alpha virt. eigenvalues -- 0.12444 0.12558 0.12689 0.13325 0.13847 Alpha virt. eigenvalues -- 0.14105 0.14398 0.14716 0.14960 0.15977 Alpha virt. eigenvalues -- 0.16250 0.16609 0.16777 0.16912 0.17087 Alpha virt. eigenvalues -- 0.17167 0.18854 0.22083 0.22564 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.164809 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.087768 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.087763 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.164807 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.905505 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.904620 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 O 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 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.905506 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.904617 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.155879 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.915110 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.906430 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155879 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 O 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 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.915113 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.906429 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.884754 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.884756 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.137560 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137570 19 C 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 O 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 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.695862 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.695851 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.257952 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.257942 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.247011 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860253 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 C 0.000000 19 C 0.000000 20 C 0.000000 21 O 0.000000 22 O 0.000000 23 O 0.000000 24 H 0.000000 25 H 0.860251 Mulliken atomic charges: 1 1 C -0.164809 2 C -0.087768 3 C -0.087763 4 C -0.164807 5 H 0.094495 6 H 0.095380 7 H 0.094494 8 H 0.095383 9 C -0.155879 10 H 0.084890 11 H 0.093570 12 C -0.155879 13 H 0.084887 14 H 0.093571 15 H 0.115246 16 H 0.115244 17 C -0.137560 18 C -0.137570 19 C 0.304138 20 C 0.304149 21 O -0.257952 22 O -0.257942 23 O -0.247011 24 H 0.139747 25 H 0.139749 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025067 2 C 0.027476 3 C 0.027482 4 C 0.025070 9 C 0.022580 12 C 0.022579 17 C 0.002187 18 C 0.002179 19 C 0.304138 20 C 0.304149 21 O -0.257952 22 O -0.257942 23 O -0.247011 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3169 Y= -0.0003 Z= -1.6732 Tot= 5.5739 N-N= 4.964716517202D+02 E-N=-8.919333794687D+02 KE=-4.902386052053D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070149 0.000002504 -0.000002514 2 6 -0.000773962 -0.000322300 -0.000130475 3 6 -0.000773677 0.000322843 -0.000126898 4 6 0.000070966 -0.000001763 -0.000004460 5 1 0.000001578 -0.000006854 0.000005991 6 1 0.000000437 -0.000000227 0.000013754 7 1 0.000000122 0.000006888 0.000006823 8 1 -0.000000391 -0.000000256 0.000014482 9 6 -0.000603882 -0.000084527 -0.000142879 10 1 -0.000004465 -0.000003395 -0.000004417 11 1 -0.000031857 0.000017612 0.000020761 12 6 -0.000601500 0.000084990 -0.000145397 13 1 -0.000004172 0.000002805 -0.000003628 14 1 -0.000034242 -0.000017084 0.000021513 15 1 0.000012476 0.000017539 -0.000035223 16 1 0.000011676 -0.000015600 -0.000032036 17 6 0.008266447 0.001564013 -0.003517857 18 6 0.008288705 -0.001555390 -0.003525875 19 6 -0.011509719 -0.008357723 0.005167599 20 6 -0.011510956 0.008345734 0.005175810 21 8 0.003493645 0.006196847 -0.001591145 22 8 0.003500124 -0.006206803 -0.001598670 23 8 0.002460809 0.000009007 -0.001057442 24 1 -0.000160422 0.000388871 0.000743869 25 1 -0.000167889 -0.000387733 0.000748313 ------------------------------------------------------------------- Cartesian Forces: Max 0.011510956 RMS 0.003145434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007637790 RMS 0.001141562 Search for a local minimum. Step number 1 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00426 0.00667 0.00705 0.00893 0.00925 Eigenvalues --- 0.01208 0.02003 0.02151 0.02893 0.02975 Eigenvalues --- 0.03166 0.03865 0.04243 0.04339 0.04531 Eigenvalues --- 0.04624 0.04664 0.04715 0.04960 0.05114 Eigenvalues --- 0.05308 0.05316 0.05452 0.06093 0.07178 Eigenvalues --- 0.07502 0.07713 0.07934 0.07934 0.07948 Eigenvalues --- 0.07948 0.08061 0.08681 0.09044 0.09950 Eigenvalues --- 0.11354 0.12727 0.16128 0.18705 0.21312 Eigenvalues --- 0.24418 0.24942 0.24955 0.25046 0.25839 Eigenvalues --- 0.27169 0.27544 0.28734 0.29564 0.29750 Eigenvalues --- 0.29850 0.30719 0.31171 0.31171 0.31408 Eigenvalues --- 0.31408 0.31438 0.31438 0.31555 0.31555 Eigenvalues --- 0.31571 0.31571 0.31572 0.31572 0.32145 Eigenvalues --- 0.42020 0.44280 0.93169 0.93196 RFO step: Lambda=-5.31040303D-04 EMin= 4.26436414D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00309276 RMS(Int)= 0.00000947 Iteration 2 RMS(Cart)= 0.00000639 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88459 0.00001 0.00000 -0.00003 -0.00003 2.88456 R2 2.87750 -0.00001 0.00000 -0.00022 -0.00022 2.87728 R3 2.11635 0.00000 0.00000 0.00001 0.00001 2.11635 R4 2.11884 0.00001 0.00000 0.00002 0.00002 2.11886 R5 2.88685 -0.00051 0.00000 -0.00161 -0.00161 2.88524 R6 2.11941 -0.00002 0.00000 -0.00005 -0.00005 2.11936 R7 2.89194 -0.00127 0.00000 -0.00434 -0.00434 2.88759 R8 2.88459 0.00001 0.00000 -0.00003 -0.00003 2.88456 R9 2.88685 -0.00051 0.00000 -0.00161 -0.00161 2.88524 R10 2.11941 -0.00002 0.00000 -0.00006 -0.00006 2.11936 R11 2.89192 -0.00126 0.00000 -0.00434 -0.00434 2.88758 R12 2.11635 0.00000 0.00000 0.00000 0.00000 2.11636 R13 2.11884 0.00001 0.00000 0.00002 0.00002 2.11886 R14 2.11635 0.00000 0.00000 0.00001 0.00001 2.11636 R15 2.11666 -0.00001 0.00000 -0.00003 -0.00003 2.11664 R16 2.87911 -0.00015 0.00000 -0.00020 -0.00020 2.87891 R17 2.11635 0.00000 0.00000 0.00001 0.00001 2.11636 R18 2.11666 -0.00001 0.00000 -0.00003 -0.00003 2.11663 R19 2.92649 -0.00032 0.00000 -0.00062 -0.00062 2.92588 R20 2.83459 0.00764 0.00000 0.02380 0.02380 2.85839 R21 2.12330 -0.00082 0.00000 -0.00269 -0.00269 2.12061 R22 2.83459 0.00763 0.00000 0.02378 0.02378 2.85837 R23 2.12331 -0.00082 0.00000 -0.00270 -0.00270 2.12060 R24 2.31288 -0.00723 0.00000 -0.00777 -0.00777 2.30511 R25 2.64633 -0.00058 0.00000 -0.00155 -0.00155 2.64479 R26 2.31289 -0.00724 0.00000 -0.00778 -0.00778 2.30510 R27 2.64636 -0.00059 0.00000 -0.00156 -0.00156 2.64480 A1 1.92261 -0.00008 0.00000 0.00014 0.00014 1.92275 A2 1.90510 0.00002 0.00000 0.00001 0.00001 1.90512 A3 1.91015 0.00003 0.00000 0.00007 0.00007 1.91022 A4 1.92534 0.00007 0.00000 -0.00010 -0.00010 1.92524 A5 1.92517 -0.00003 0.00000 -0.00007 -0.00007 1.92510 A6 1.87474 -0.00001 0.00000 -0.00007 -0.00007 1.87467 A7 1.90184 0.00019 0.00000 0.00088 0.00088 1.90272 A8 1.92022 -0.00010 0.00000 0.00064 0.00064 1.92086 A9 1.91655 0.00023 0.00000 0.00185 0.00185 1.91841 A10 1.92777 0.00007 0.00000 0.00021 0.00021 1.92798 A11 1.88777 -0.00049 0.00000 -0.00403 -0.00403 1.88373 A12 1.90939 0.00011 0.00000 0.00039 0.00038 1.90978 A13 1.90184 0.00019 0.00000 0.00088 0.00089 1.90272 A14 1.92019 -0.00010 0.00000 0.00066 0.00066 1.92085 A15 1.91657 0.00023 0.00000 0.00186 0.00186 1.91843 A16 1.92780 0.00007 0.00000 0.00019 0.00019 1.92799 A17 1.88774 -0.00049 0.00000 -0.00403 -0.00403 1.88372 A18 1.90941 0.00010 0.00000 0.00037 0.00037 1.90978 A19 1.92262 -0.00008 0.00000 0.00014 0.00014 1.92276 A20 1.92534 0.00007 0.00000 -0.00010 -0.00010 1.92524 A21 1.92517 -0.00003 0.00000 -0.00006 -0.00006 1.92510 A22 1.90508 0.00003 0.00000 0.00002 0.00002 1.90510 A23 1.91015 0.00003 0.00000 0.00008 0.00008 1.91023 A24 1.87476 -0.00002 0.00000 -0.00008 -0.00008 1.87468 A25 1.91380 0.00000 0.00000 0.00002 0.00002 1.91382 A26 1.90276 -0.00003 0.00000 -0.00048 -0.00048 1.90228 A27 1.92204 0.00001 0.00000 0.00033 0.00033 1.92237 A28 1.87503 0.00001 0.00000 0.00007 0.00007 1.87510 A29 1.92537 0.00002 0.00000 0.00001 0.00001 1.92538 A30 1.92413 -0.00002 0.00000 0.00004 0.00004 1.92417 A31 1.92202 0.00001 0.00000 0.00034 0.00034 1.92237 A32 1.91380 0.00000 0.00000 0.00001 0.00001 1.91381 A33 1.90279 -0.00004 0.00000 -0.00049 -0.00049 1.90230 A34 1.92536 0.00002 0.00000 0.00002 0.00002 1.92538 A35 1.92414 -0.00002 0.00000 0.00003 0.00003 1.92418 A36 1.87502 0.00001 0.00000 0.00007 0.00007 1.87509 A37 1.91270 0.00013 0.00000 0.00073 0.00073 1.91342 A38 1.97863 0.00002 0.00000 -0.00011 -0.00011 1.97852 A39 1.91173 -0.00008 0.00000 0.00119 0.00119 1.91292 A40 1.81771 -0.00025 0.00000 -0.00060 -0.00060 1.81711 A41 1.93953 0.00009 0.00000 -0.00075 -0.00075 1.93878 A42 1.90234 0.00008 0.00000 -0.00059 -0.00059 1.90175 A43 1.91266 0.00014 0.00000 0.00076 0.00076 1.91343 A44 1.97860 0.00003 0.00000 -0.00012 -0.00012 1.97848 A45 1.91169 -0.00008 0.00000 0.00123 0.00123 1.91292 A46 1.81776 -0.00025 0.00000 -0.00066 -0.00066 1.81711 A47 1.93950 0.00009 0.00000 -0.00072 -0.00072 1.93878 A48 1.90243 0.00008 0.00000 -0.00064 -0.00064 1.90179 A49 2.32827 -0.00003 0.00000 -0.00016 -0.00016 2.32811 A50 1.94221 -0.00073 0.00000 -0.00269 -0.00269 1.93952 A51 2.01259 0.00076 0.00000 0.00281 0.00281 2.01539 A52 2.32832 -0.00004 0.00000 -0.00019 -0.00020 2.32812 A53 1.94216 -0.00072 0.00000 -0.00264 -0.00264 1.93952 A54 2.01258 0.00076 0.00000 0.00279 0.00279 2.01537 A55 1.90462 0.00196 0.00000 0.00658 0.00658 1.91120 D1 -1.03120 0.00009 0.00000 0.00104 0.00104 -1.03016 D2 3.13609 -0.00006 0.00000 -0.00018 -0.00018 3.13590 D3 1.03356 -0.00027 0.00000 -0.00225 -0.00225 1.03132 D4 1.08527 0.00014 0.00000 0.00102 0.00102 1.08629 D5 -1.03063 -0.00001 0.00000 -0.00020 -0.00020 -1.03083 D6 -3.13315 -0.00022 0.00000 -0.00226 -0.00227 -3.13542 D7 3.13248 0.00015 0.00000 0.00098 0.00099 3.13347 D8 1.01659 0.00001 0.00000 -0.00024 -0.00024 1.01635 D9 -1.08594 -0.00020 0.00000 -0.00230 -0.00230 -1.08824 D10 -0.00013 0.00000 0.00000 0.00004 0.00004 -0.00009 D11 2.10419 0.00002 0.00000 0.00009 0.00009 2.10428 D12 -2.11067 0.00003 0.00000 -0.00011 -0.00011 -2.11078 D13 -2.10448 -0.00003 0.00000 -0.00001 -0.00001 -2.10449 D14 -0.00016 0.00000 0.00000 0.00004 0.00004 -0.00012 D15 2.06817 0.00000 0.00000 -0.00016 -0.00016 2.06801 D16 2.11039 -0.00003 0.00000 0.00018 0.00018 2.11057 D17 -2.06847 0.00000 0.00000 0.00023 0.00023 -2.06824 D18 -0.00014 0.00000 0.00000 0.00003 0.00003 -0.00011 D19 -3.13043 0.00001 0.00000 -0.00072 -0.00072 -3.13115 D20 -1.08212 0.00000 0.00000 -0.00091 -0.00091 -1.08303 D21 1.03100 -0.00003 0.00000 -0.00096 -0.00096 1.03004 D22 -1.01915 0.00005 0.00000 0.00077 0.00077 -1.01838 D23 1.02916 0.00004 0.00000 0.00058 0.00058 1.02974 D24 -3.14090 0.00001 0.00000 0.00053 0.00053 -3.14037 D25 1.06999 -0.00009 0.00000 -0.00112 -0.00112 1.06887 D26 3.11830 -0.00009 0.00000 -0.00131 -0.00130 3.11699 D27 -1.05176 -0.00013 0.00000 -0.00136 -0.00136 -1.05312 D28 -1.02745 0.00014 0.00000 0.00182 0.00182 -1.02563 D29 0.99492 -0.00007 0.00000 0.00143 0.00143 0.99635 D30 3.12382 -0.00001 0.00000 0.00142 0.00143 3.12525 D31 1.04600 0.00020 0.00000 0.00156 0.00156 1.04756 D32 3.06837 -0.00001 0.00000 0.00117 0.00117 3.06954 D33 -1.08591 0.00005 0.00000 0.00117 0.00117 -1.08475 D34 -3.13652 0.00005 0.00000 -0.00038 -0.00038 -3.13689 D35 -1.11414 -0.00015 0.00000 -0.00077 -0.00077 -1.11491 D36 1.01475 -0.00009 0.00000 -0.00077 -0.00077 1.01398 D37 1.03137 -0.00009 0.00000 -0.00109 -0.00109 1.03027 D38 -1.08509 -0.00014 0.00000 -0.00107 -0.00107 -1.08616 D39 -3.13231 -0.00015 0.00000 -0.00103 -0.00103 -3.13334 D40 -3.13591 0.00006 0.00000 0.00011 0.00011 -3.13579 D41 1.03082 0.00001 0.00000 0.00014 0.00014 1.03096 D42 -1.01640 -0.00001 0.00000 0.00018 0.00018 -1.01622 D43 -1.03337 0.00027 0.00000 0.00218 0.00218 -1.03120 D44 3.13335 0.00022 0.00000 0.00220 0.00220 3.13556 D45 1.08613 0.00020 0.00000 0.00224 0.00224 1.08837 D46 -1.03085 0.00003 0.00000 0.00093 0.00093 -1.02992 D47 3.13060 -0.00001 0.00000 0.00068 0.00068 3.13128 D48 1.08229 0.00000 0.00000 0.00087 0.00087 1.08316 D49 3.14107 -0.00001 0.00000 -0.00058 -0.00058 3.14050 D50 1.01934 -0.00005 0.00000 -0.00083 -0.00083 1.01852 D51 -1.02897 -0.00004 0.00000 -0.00064 -0.00064 -1.02960 D52 1.05192 0.00013 0.00000 0.00134 0.00134 1.05325 D53 -1.06981 0.00009 0.00000 0.00109 0.00109 -1.06873 D54 -3.11812 0.00009 0.00000 0.00128 0.00128 -3.11685 D55 1.02751 -0.00013 0.00000 -0.00184 -0.00184 1.02567 D56 -0.99484 0.00007 0.00000 -0.00150 -0.00150 -0.99634 D57 -3.12368 0.00001 0.00000 -0.00153 -0.00153 -3.12521 D58 -1.04593 -0.00020 0.00000 -0.00159 -0.00159 -1.04752 D59 -3.06828 0.00000 0.00000 -0.00125 -0.00125 -3.06953 D60 1.08606 -0.00006 0.00000 -0.00128 -0.00128 1.08478 D61 3.13656 -0.00005 0.00000 0.00038 0.00038 3.13694 D62 1.11421 0.00015 0.00000 0.00072 0.00072 1.11493 D63 -1.01463 0.00009 0.00000 0.00068 0.00068 -1.01394 D64 -0.00013 0.00000 0.00000 0.00003 0.00003 -0.00010 D65 2.11470 0.00003 0.00000 0.00028 0.00028 2.11499 D66 -2.10045 0.00005 0.00000 0.00040 0.00040 -2.10004 D67 -2.11498 -0.00003 0.00000 -0.00022 -0.00021 -2.11520 D68 -0.00015 0.00000 0.00000 0.00004 0.00004 -0.00011 D69 2.06788 0.00002 0.00000 0.00016 0.00016 2.06804 D70 2.10016 -0.00004 0.00000 -0.00033 -0.00033 2.09983 D71 -2.06820 -0.00002 0.00000 -0.00008 -0.00008 -2.06828 D72 -0.00016 0.00000 0.00000 0.00004 0.00004 -0.00012 D73 -0.00008 0.00000 0.00000 0.00003 0.00003 -0.00005 D74 -2.12222 0.00004 0.00000 0.00015 0.00015 -2.12207 D75 2.11514 0.00005 0.00000 0.00161 0.00161 2.11675 D76 2.12209 -0.00004 0.00000 -0.00007 -0.00007 2.12202 D77 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D78 -2.04589 0.00000 0.00000 0.00152 0.00152 -2.04437 D79 -2.11538 -0.00004 0.00000 -0.00146 -0.00146 -2.11684 D80 2.04566 0.00000 0.00000 -0.00134 -0.00134 2.04432 D81 -0.00017 0.00000 0.00000 0.00012 0.00012 -0.00005 D82 -1.06755 -0.00004 0.00000 -0.00211 -0.00211 -1.06967 D83 2.09214 -0.00005 0.00000 0.00049 0.00049 2.09263 D84 3.13783 -0.00006 0.00000 -0.00256 -0.00256 3.13528 D85 0.01434 -0.00007 0.00000 0.00005 0.00005 0.01439 D86 1.06651 -0.00007 0.00000 -0.00109 -0.00109 1.06542 D87 -2.05698 -0.00008 0.00000 0.00151 0.00151 -2.05546 D88 1.06754 0.00004 0.00000 0.00230 0.00230 1.06984 D89 -2.09203 0.00005 0.00000 -0.00058 -0.00058 -2.09261 D90 -3.13787 0.00006 0.00000 0.00275 0.00275 -3.13512 D91 -0.01425 0.00007 0.00000 -0.00014 -0.00014 -0.01439 D92 -1.06651 0.00007 0.00000 0.00126 0.00126 -1.06525 D93 2.05710 0.00008 0.00000 -0.00162 -0.00162 2.05548 D94 -0.02393 0.00009 0.00000 -0.00025 -0.00025 -0.02418 D95 3.13221 0.00008 0.00000 0.00186 0.00187 3.13408 D96 0.02390 -0.00009 0.00000 0.00029 0.00029 0.02418 D97 -3.13214 -0.00008 0.00000 -0.00205 -0.00205 -3.13420 D98 0.86822 0.00073 0.00000 0.00208 0.00207 0.87029 D99 -0.86812 -0.00073 0.00000 -0.00212 -0.00212 -0.87024 Item Value Threshold Converged? Maximum Force 0.007638 0.000450 NO RMS Force 0.001142 0.000300 NO Maximum Displacement 0.014193 0.001800 NO RMS Displacement 0.003095 0.001200 NO Predicted change in Energy=-2.659329D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.972590 0.761256 1.442632 2 6 0 1.053946 1.287558 0.012103 3 6 0 1.054079 -1.287485 0.011965 4 6 0 0.972748 -0.761337 1.442555 5 1 0 1.845033 1.150012 2.027394 6 1 0 0.041249 1.150138 1.931082 7 1 0 1.845343 -1.149965 2.027176 8 1 0 0.041545 -1.150467 1.931067 9 6 0 2.330691 0.761864 -0.639586 10 1 0 2.406625 1.150813 -1.687053 11 1 0 3.215552 1.149451 -0.072696 12 6 0 2.330734 -0.761592 -0.639741 13 1 0 2.406572 -1.150321 -1.687299 14 1 0 3.215683 -1.149248 -0.073037 15 1 0 1.047973 -2.408981 0.013692 16 1 0 1.047725 2.409054 0.013934 17 6 0 -0.134350 -0.774142 -0.799837 18 6 0 -0.134410 0.774166 -0.799792 19 6 0 -1.473650 -1.143029 -0.201387 20 6 0 -1.473731 1.142905 -0.201325 21 8 0 -2.020546 -2.207027 0.036846 22 8 0 -2.020779 2.206832 0.036851 23 8 0 -2.218599 -0.000102 0.110924 24 1 0 -0.078550 -1.177794 -1.845415 25 1 0 -0.078594 1.177886 -1.845341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526442 0.000000 3 C 2.500157 2.575043 0.000000 4 C 1.522593 2.500151 1.526444 0.000000 5 H 1.119926 2.169363 3.260207 2.180866 0.000000 6 H 1.121253 2.174148 3.263562 2.181763 1.806354 7 H 2.180861 3.260114 2.169351 1.119927 2.299977 8 H 2.181765 3.263640 2.174155 1.121252 2.924732 9 C 2.485974 1.526803 2.500817 2.915383 2.738485 10 H 3.464555 2.176137 3.265171 3.937864 3.756661 11 H 2.734556 2.167673 3.258495 3.313196 2.507728 12 C 2.915458 2.500820 1.526805 2.485977 3.317189 13 H 3.937880 3.265091 2.176131 3.464555 4.405202 14 H 3.313419 3.258585 2.167687 2.734639 3.402512 15 H 3.478212 3.696544 1.121514 2.182210 4.166142 16 H 2.182215 1.121515 3.696545 3.478212 2.504976 17 C 2.934524 2.514339 1.528041 2.500830 3.951400 18 C 2.500816 1.528049 2.514331 2.934567 3.471662 19 C 3.509015 3.513128 2.540827 2.972052 4.608596 20 C 2.971992 2.540793 3.513134 3.509093 3.997678 21 O 4.443624 4.654593 3.209283 3.609133 5.493150 22 O 3.609178 3.209301 4.654635 4.443786 4.474777 23 O 3.540734 3.518150 3.518177 3.540821 4.637750 24 H 3.959301 3.287990 2.178243 3.476983 4.910957 25 H 3.476972 2.178250 3.287946 3.959313 4.324256 6 7 8 9 10 6 H 0.000000 7 H 2.924802 0.000000 8 H 2.300606 1.806358 0.000000 9 C 3.464193 3.316966 3.937696 0.000000 10 H 4.322720 4.405010 4.896968 1.119927 0.000000 11 H 3.753842 3.402094 4.402160 1.120075 1.805690 12 C 3.937713 2.738408 3.464198 1.523455 2.181723 13 H 4.896891 3.756634 4.322722 2.181722 2.301135 14 H 4.402352 2.507733 3.753877 2.180948 2.924022 15 H 4.166199 2.505003 2.504613 3.482297 4.172602 16 H 2.504659 4.166047 4.166292 2.187767 2.514585 17 C 3.345386 3.471661 2.762318 2.908852 3.308951 18 C 2.762224 3.951385 3.345559 2.470331 2.717711 19 C 3.478643 3.997781 2.615957 4.277106 4.746098 20 C 2.615793 4.608657 3.478895 3.848492 4.155071 21 O 4.371463 4.474807 2.992760 5.310850 5.817797 22 O 2.992770 5.493303 4.371807 4.634737 4.867127 23 O 3.121368 4.637869 3.121620 4.673317 5.094117 24 H 4.437967 4.324246 3.778490 3.319750 3.409338 25 H 3.778425 4.910886 4.438121 2.726091 2.490401 11 12 13 14 15 11 H 0.000000 12 C 2.180947 0.000000 13 H 2.924098 1.119929 0.000000 14 H 2.298699 1.120073 1.805686 0.000000 15 H 4.167530 2.187771 2.514634 2.508669 0.000000 16 H 2.508700 3.482298 4.172507 4.167627 4.818035 17 C 3.930750 2.470310 2.717606 3.448430 2.175412 18 C 3.448442 2.908798 3.308762 3.930753 3.491735 19 C 5.221173 3.848504 4.155010 4.691093 2.829748 20 C 4.691052 4.277064 4.745920 5.221209 4.361321 21 O 6.220504 4.634727 4.867101 5.343133 3.075245 22 O 5.343147 5.310837 5.817612 6.220602 5.542879 23 O 5.557444 4.673307 5.093998 5.557499 4.059882 24 H 4.405646 2.726083 2.490299 3.740871 2.498230 25 H 3.740919 3.319625 3.409043 4.405550 4.194135 16 17 18 19 20 16 H 0.000000 17 C 3.491742 0.000000 18 C 2.175420 1.548307 0.000000 19 C 4.361306 1.512595 2.413978 0.000000 20 C 2.829702 2.413965 1.512585 2.285934 0.000000 21 O 5.542835 2.512157 3.625601 1.219812 3.402613 22 O 3.075246 3.625585 2.512149 3.402599 1.219808 23 O 4.059841 2.402648 2.402652 1.399560 1.399568 24 H 4.194181 1.122177 2.215083 2.156465 3.167839 25 H 2.498254 2.215084 1.122175 3.167872 2.156484 21 22 23 24 25 21 O 0.000000 22 O 4.413859 0.000000 23 O 2.217032 2.217020 0.000000 24 H 2.893713 4.332536 3.129541 0.000000 25 H 4.332602 2.893693 3.129577 2.355680 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -0.975171 -0.761247 1.442071 2 6 0 -1.055368 -1.287531 0.011470 3 6 0 -1.055414 1.287512 0.011361 4 6 0 -0.975277 0.761346 1.442011 5 1 0 -1.848108 -1.149981 2.026111 6 1 0 -0.044246 -1.150167 1.931283 7 1 0 -1.848341 1.149996 2.025918 8 1 0 -0.044463 1.150439 1.931294 9 6 0 -2.331558 -0.761786 -0.641263 10 1 0 -2.406643 -1.150722 -1.688797 11 1 0 -3.216899 -1.149350 -0.075106 12 6 0 -2.331550 0.761669 -0.641401 13 1 0 -2.406512 1.150413 -1.689017 14 1 0 -3.216952 1.149349 -0.075422 15 1 0 -1.049271 2.409008 0.013105 16 1 0 -1.049186 -2.409027 0.013294 17 6 0 0.133666 0.774138 -0.799469 18 6 0 0.133673 -0.774170 -0.799441 19 6 0 1.472485 1.142973 -0.199912 20 6 0 1.472489 -1.142961 -0.199876 21 8 0 2.019221 2.206950 0.038782 22 8 0 2.019305 -2.206910 0.038738 23 8 0 2.217138 0.000017 0.112999 24 1 0 0.078740 1.177803 -1.845088 25 1 0 0.078704 -1.177877 -1.845040 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2664056 0.8618582 0.6512939 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 496.2646586505 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F NBF= 64 NBsUse= 64 1.00D-04 NBFU= 64 Initial guess read from the read-write file. 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) (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) (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=900310. SCF Done: E(RAM1) = -0.213845660185 A.U. after 11 cycles Convg = 0.7090D-08 -V/T = 0.9956 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037011 0.000114839 0.000002496 2 6 -0.001008994 0.000075491 0.000321559 3 6 -0.001008718 -0.000077264 0.000325500 4 6 0.000038261 -0.000115007 0.000000736 5 1 0.000005023 0.000004766 -0.000001283 6 1 0.000004523 0.000002314 -0.000028683 7 1 0.000004498 -0.000005263 -0.000000302 8 1 0.000004275 -0.000002130 -0.000029391 9 6 0.000480618 -0.000043038 -0.000107052 10 1 0.000049785 -0.000001726 -0.000037826 11 1 0.000089169 -0.000013308 -0.000016450 12 6 0.000480644 0.000043423 -0.000108208 13 1 0.000050255 0.000001740 -0.000037553 14 1 0.000088921 0.000013182 -0.000015184 15 1 0.000063696 -0.000062168 0.000111751 16 1 0.000063148 0.000061537 0.000111975 17 6 -0.000597833 0.001324934 0.000067039 18 6 -0.000587924 -0.001326539 0.000074775 19 6 -0.000202174 0.001232562 -0.000074559 20 6 -0.000215252 -0.001240480 -0.000090488 21 8 0.000440720 -0.000557778 -0.000124114 22 8 0.000439528 0.000568278 -0.000116601 23 8 0.002445002 0.000000896 -0.000912243 24 1 -0.000581133 -0.000003833 0.000341799 25 1 -0.000583048 0.000004570 0.000342305 ------------------------------------------------------------------- Cartesian Forces: Max 0.002445002 RMS 0.000503343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001582168 RMS 0.000289728 Search for a local minimum. Step number 2 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.31D-04 DEPred=-2.66D-04 R= 8.69D-01 SS= 1.41D+00 RLast= 3.97D-02 DXNew= 5.0454D-01 1.1920D-01 Trust test= 8.69D-01 RLast= 3.97D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00427 0.00667 0.00704 0.00895 0.00926 Eigenvalues --- 0.01211 0.02001 0.02151 0.02894 0.02976 Eigenvalues --- 0.03163 0.03863 0.04239 0.04332 0.04515 Eigenvalues --- 0.04608 0.04699 0.04719 0.04960 0.05115 Eigenvalues --- 0.05287 0.05314 0.05451 0.06092 0.07177 Eigenvalues --- 0.07502 0.07720 0.07936 0.07938 0.07949 Eigenvalues --- 0.07949 0.08062 0.08686 0.08976 0.09952 Eigenvalues --- 0.11323 0.12729 0.16132 0.18701 0.20437 Eigenvalues --- 0.24112 0.24522 0.24942 0.25046 0.25876 Eigenvalues --- 0.27167 0.27545 0.28779 0.29550 0.29627 Eigenvalues --- 0.29848 0.30723 0.30943 0.31171 0.31407 Eigenvalues --- 0.31408 0.31438 0.31438 0.31553 0.31555 Eigenvalues --- 0.31571 0.31571 0.31572 0.31572 0.36801 Eigenvalues --- 0.44293 0.45207 0.93020 0.93170 RFO step: Lambda=-4.68115991D-05 EMin= 4.26680182D-03 Quartic linear search produced a step of -0.10996. Iteration 1 RMS(Cart)= 0.00250737 RMS(Int)= 0.00000532 Iteration 2 RMS(Cart)= 0.00000527 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88456 -0.00009 0.00000 -0.00015 -0.00015 2.88441 R2 2.87728 -0.00006 0.00002 0.00013 0.00015 2.87744 R3 2.11635 0.00000 0.00000 0.00002 0.00001 2.11637 R4 2.11886 -0.00002 0.00000 -0.00004 -0.00004 2.11882 R5 2.88524 0.00059 0.00018 0.00157 0.00175 2.88699 R6 2.11936 0.00006 0.00001 0.00016 0.00017 2.11953 R7 2.88759 0.00002 0.00048 -0.00104 -0.00056 2.88704 R8 2.88456 -0.00009 0.00000 -0.00016 -0.00016 2.88440 R9 2.88524 0.00059 0.00018 0.00158 0.00175 2.88700 R10 2.11936 0.00006 0.00001 0.00016 0.00017 2.11953 R11 2.88758 0.00002 0.00048 -0.00103 -0.00055 2.88703 R12 2.11636 0.00001 0.00000 0.00002 0.00001 2.11637 R13 2.11886 -0.00002 0.00000 -0.00004 -0.00004 2.11882 R14 2.11636 0.00004 0.00000 0.00011 0.00011 2.11646 R15 2.11664 0.00006 0.00000 0.00016 0.00016 2.11680 R16 2.87891 -0.00006 0.00002 0.00016 0.00018 2.87909 R17 2.11636 0.00004 0.00000 0.00011 0.00011 2.11647 R18 2.11663 0.00006 0.00000 0.00016 0.00016 2.11679 R19 2.92588 -0.00116 0.00007 -0.00437 -0.00430 2.92158 R20 2.85839 -0.00158 -0.00262 0.00034 -0.00228 2.85611 R21 2.12061 -0.00035 0.00030 -0.00151 -0.00122 2.11939 R22 2.85837 -0.00158 -0.00262 0.00035 -0.00226 2.85611 R23 2.12060 -0.00035 0.00030 -0.00152 -0.00122 2.11939 R24 2.30511 0.00025 0.00085 -0.00128 -0.00043 2.30468 R25 2.64479 -0.00116 0.00017 -0.00272 -0.00255 2.64224 R26 2.30510 0.00026 0.00086 -0.00127 -0.00042 2.30468 R27 2.64480 -0.00116 0.00017 -0.00273 -0.00255 2.64225 A1 1.92275 -0.00004 -0.00002 -0.00020 -0.00022 1.92254 A2 1.90512 0.00001 0.00000 0.00010 0.00010 1.90522 A3 1.91022 0.00000 -0.00001 -0.00018 -0.00019 1.91003 A4 1.92524 0.00008 0.00001 0.00017 0.00018 1.92542 A5 1.92510 -0.00004 0.00001 0.00001 0.00002 1.92512 A6 1.87467 0.00000 0.00001 0.00011 0.00012 1.87479 A7 1.90272 0.00007 -0.00010 -0.00035 -0.00045 1.90227 A8 1.92086 -0.00007 -0.00007 -0.00079 -0.00086 1.92000 A9 1.91841 -0.00009 -0.00020 0.00018 -0.00003 1.91838 A10 1.92798 -0.00007 -0.00002 -0.00002 -0.00004 1.92794 A11 1.88373 0.00005 0.00044 0.00009 0.00053 1.88426 A12 1.90978 0.00011 -0.00004 0.00091 0.00087 1.91065 A13 1.90272 0.00007 -0.00010 -0.00036 -0.00045 1.90227 A14 1.92085 -0.00007 -0.00007 -0.00078 -0.00085 1.92000 A15 1.91843 -0.00009 -0.00020 0.00016 -0.00005 1.91838 A16 1.92799 -0.00007 -0.00002 -0.00002 -0.00004 1.92795 A17 1.88372 0.00005 0.00044 0.00011 0.00055 1.88426 A18 1.90978 0.00011 -0.00004 0.00091 0.00087 1.91065 A19 1.92276 -0.00004 -0.00002 -0.00021 -0.00022 1.92254 A20 1.92524 0.00008 0.00001 0.00018 0.00019 1.92542 A21 1.92510 -0.00004 0.00001 0.00001 0.00002 1.92512 A22 1.90510 0.00001 0.00000 0.00011 0.00011 1.90521 A23 1.91023 0.00000 -0.00001 -0.00019 -0.00020 1.91003 A24 1.87468 0.00000 0.00001 0.00011 0.00011 1.87479 A25 1.91382 0.00006 0.00000 0.00040 0.00040 1.91422 A26 1.90228 0.00008 0.00005 0.00053 0.00058 1.90286 A27 1.92237 -0.00013 -0.00004 -0.00043 -0.00047 1.92190 A28 1.87510 -0.00004 -0.00001 -0.00021 -0.00022 1.87488 A29 1.92538 -0.00002 0.00000 -0.00010 -0.00010 1.92528 A30 1.92417 0.00005 0.00000 -0.00017 -0.00017 1.92400 A31 1.92237 -0.00013 -0.00004 -0.00043 -0.00047 1.92190 A32 1.91381 0.00006 0.00000 0.00040 0.00040 1.91421 A33 1.90230 0.00008 0.00005 0.00052 0.00057 1.90287 A34 1.92538 -0.00002 0.00000 -0.00010 -0.00010 1.92528 A35 1.92418 0.00005 0.00000 -0.00017 -0.00018 1.92400 A36 1.87509 -0.00004 -0.00001 -0.00020 -0.00021 1.87488 A37 1.91342 0.00014 -0.00008 0.00073 0.00065 1.91407 A38 1.97852 -0.00037 0.00001 -0.00300 -0.00299 1.97553 A39 1.91292 0.00028 -0.00013 0.00366 0.00352 1.91644 A40 1.81711 0.00016 0.00007 0.00075 0.00081 1.81792 A41 1.93878 -0.00007 0.00008 0.00151 0.00158 1.94036 A42 1.90175 -0.00016 0.00007 -0.00380 -0.00373 1.89802 A43 1.91343 0.00014 -0.00008 0.00073 0.00065 1.91407 A44 1.97848 -0.00037 0.00001 -0.00296 -0.00295 1.97553 A45 1.91292 0.00028 -0.00014 0.00366 0.00351 1.91643 A46 1.81711 0.00016 0.00007 0.00074 0.00082 1.81792 A47 1.93878 -0.00007 0.00008 0.00151 0.00158 1.94037 A48 1.90179 -0.00017 0.00007 -0.00384 -0.00377 1.89802 A49 2.32811 -0.00054 0.00002 -0.00192 -0.00191 2.32620 A50 1.93952 -0.00044 0.00030 -0.00213 -0.00184 1.93768 A51 2.01539 0.00099 -0.00031 0.00414 0.00382 2.01922 A52 2.32812 -0.00054 0.00002 -0.00193 -0.00191 2.32621 A53 1.93952 -0.00045 0.00029 -0.00213 -0.00185 1.93768 A54 2.01537 0.00099 -0.00031 0.00415 0.00384 2.01921 A55 1.91120 0.00057 -0.00072 0.00287 0.00215 1.91334 D1 -1.03016 -0.00015 -0.00011 -0.00089 -0.00100 -1.03117 D2 3.13590 -0.00006 0.00002 -0.00015 -0.00013 3.13577 D3 1.03132 -0.00009 0.00025 -0.00089 -0.00065 1.03067 D4 1.08629 -0.00007 -0.00011 -0.00074 -0.00085 1.08543 D5 -1.03083 0.00002 0.00002 0.00000 0.00002 -1.03081 D6 -3.13542 -0.00002 0.00025 -0.00074 -0.00049 -3.13591 D7 3.13347 -0.00007 -0.00011 -0.00065 -0.00076 3.13271 D8 1.01635 0.00002 0.00003 0.00008 0.00011 1.01646 D9 -1.08824 -0.00001 0.00025 -0.00066 -0.00041 -1.08864 D10 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D11 2.10428 0.00004 -0.00001 0.00013 0.00012 2.10439 D12 -2.11078 0.00006 0.00001 0.00037 0.00038 -2.11040 D13 -2.10449 -0.00004 0.00000 -0.00010 -0.00010 -2.10459 D14 -0.00012 0.00000 0.00000 0.00002 0.00001 -0.00010 D15 2.06801 0.00002 0.00002 0.00026 0.00028 2.06829 D16 2.11057 -0.00006 -0.00002 -0.00035 -0.00037 2.11020 D17 -2.06824 -0.00002 -0.00002 -0.00023 -0.00025 -2.06849 D18 -0.00011 0.00000 0.00000 0.00002 0.00001 -0.00010 D19 -3.13115 0.00002 0.00008 0.00060 0.00068 -3.13047 D20 -1.08303 0.00006 0.00010 0.00088 0.00098 -1.08205 D21 1.03004 0.00009 0.00011 0.00074 0.00085 1.03089 D22 -1.01838 -0.00007 -0.00008 -0.00061 -0.00070 -1.01908 D23 1.02974 -0.00003 -0.00006 -0.00033 -0.00039 1.02935 D24 -3.14037 0.00000 -0.00006 -0.00047 -0.00053 -3.14090 D25 1.06887 0.00005 0.00012 0.00054 0.00066 1.06953 D26 3.11699 0.00009 0.00014 0.00082 0.00097 3.11796 D27 -1.05312 0.00013 0.00015 0.00068 0.00083 -1.05229 D28 -1.02563 -0.00002 -0.00020 0.00035 0.00015 -1.02548 D29 0.99635 0.00005 -0.00016 -0.00004 -0.00019 0.99616 D30 3.12525 -0.00021 -0.00016 -0.00436 -0.00452 3.12073 D31 1.04756 0.00005 -0.00017 0.00007 -0.00010 1.04746 D32 3.06954 0.00012 -0.00013 -0.00032 -0.00044 3.06910 D33 -1.08475 -0.00014 -0.00013 -0.00464 -0.00477 -1.08951 D34 -3.13689 0.00006 0.00004 0.00063 0.00067 -3.13622 D35 -1.11491 0.00013 0.00008 0.00024 0.00033 -1.11458 D36 1.01398 -0.00013 0.00008 -0.00408 -0.00400 1.00999 D37 1.03027 0.00015 0.00012 0.00088 0.00100 1.03128 D38 -1.08616 0.00007 0.00012 0.00072 0.00084 -1.08532 D39 -3.13334 0.00007 0.00011 0.00064 0.00075 -3.13259 D40 -3.13579 0.00006 -0.00001 0.00014 0.00013 -3.13566 D41 1.03096 -0.00002 -0.00002 -0.00002 -0.00003 1.03093 D42 -1.01622 -0.00002 -0.00002 -0.00010 -0.00012 -1.01635 D43 -1.03120 0.00009 -0.00024 0.00087 0.00063 -1.03056 D44 3.13556 0.00002 -0.00024 0.00071 0.00047 3.13603 D45 1.08837 0.00001 -0.00025 0.00063 0.00038 1.08875 D46 -1.02992 -0.00009 -0.00010 -0.00075 -0.00085 -1.03078 D47 3.13128 -0.00002 -0.00007 -0.00062 -0.00069 3.13059 D48 1.08316 -0.00006 -0.00010 -0.00090 -0.00100 1.08217 D49 3.14050 0.00000 0.00006 0.00046 0.00052 3.14102 D50 1.01852 0.00007 0.00009 0.00059 0.00068 1.01920 D51 -1.02960 0.00003 0.00007 0.00031 0.00038 -1.02923 D52 1.05325 -0.00013 -0.00015 -0.00070 -0.00085 1.05240 D53 -1.06873 -0.00005 -0.00012 -0.00057 -0.00069 -1.06941 D54 -3.11685 -0.00009 -0.00014 -0.00085 -0.00099 -3.11784 D55 1.02567 0.00002 0.00020 -0.00029 -0.00008 1.02559 D56 -0.99634 -0.00005 0.00017 0.00013 0.00029 -0.99605 D57 -3.12521 0.00021 0.00017 0.00442 0.00459 -3.12062 D58 -1.04752 -0.00005 0.00017 -0.00001 0.00016 -1.04736 D59 -3.06953 -0.00012 0.00014 0.00041 0.00054 -3.06899 D60 1.08478 0.00014 0.00014 0.00469 0.00484 1.08962 D61 3.13694 -0.00006 -0.00004 -0.00058 -0.00062 3.13632 D62 1.11493 -0.00013 -0.00008 -0.00016 -0.00024 1.11469 D63 -1.01394 0.00013 -0.00008 0.00413 0.00406 -1.00989 D64 -0.00010 0.00000 0.00000 0.00001 0.00000 -0.00009 D65 2.11499 -0.00002 -0.00003 0.00017 0.00013 2.11512 D66 -2.10004 -0.00005 -0.00004 -0.00025 -0.00030 -2.10034 D67 -2.11520 0.00002 0.00002 -0.00014 -0.00012 -2.11532 D68 -0.00011 0.00000 0.00000 0.00002 0.00001 -0.00010 D69 2.06804 -0.00003 -0.00002 -0.00040 -0.00042 2.06762 D70 2.09983 0.00005 0.00004 0.00028 0.00032 2.10014 D71 -2.06828 0.00003 0.00001 0.00044 0.00045 -2.06783 D72 -0.00012 0.00000 0.00000 0.00002 0.00002 -0.00010 D73 -0.00005 0.00000 0.00000 -0.00004 -0.00004 -0.00009 D74 -2.12207 0.00027 -0.00002 0.00265 0.00263 -2.11943 D75 2.11675 0.00041 -0.00018 0.00602 0.00584 2.12259 D76 2.12202 -0.00027 0.00001 -0.00278 -0.00277 2.11924 D77 0.00000 0.00000 -0.00001 -0.00009 -0.00010 -0.00010 D78 -2.04437 0.00014 -0.00017 0.00328 0.00311 -2.04126 D79 -2.11684 -0.00040 0.00016 -0.00610 -0.00593 -2.12278 D80 2.04432 -0.00014 0.00015 -0.00341 -0.00326 2.04107 D81 -0.00005 0.00000 -0.00001 -0.00004 -0.00005 -0.00010 D82 -1.06967 0.00008 0.00023 0.00308 0.00330 -1.06636 D83 2.09263 0.00005 -0.00005 -0.00217 -0.00222 2.09041 D84 3.13528 0.00000 0.00028 0.00331 0.00358 3.13886 D85 0.01439 -0.00003 -0.00001 -0.00193 -0.00194 0.01245 D86 1.06542 0.00008 0.00012 0.00297 0.00309 1.06851 D87 -2.05546 0.00004 -0.00017 -0.00228 -0.00244 -2.05790 D88 1.06984 -0.00009 -0.00025 -0.00333 -0.00357 1.06627 D89 -2.09261 -0.00005 0.00006 0.00230 0.00236 -2.09025 D90 -3.13512 -0.00001 -0.00030 -0.00353 -0.00383 -3.13895 D91 -0.01439 0.00003 0.00001 0.00209 0.00211 -0.01228 D92 -1.06525 -0.00008 -0.00014 -0.00321 -0.00335 -1.06860 D93 2.05548 -0.00004 0.00018 0.00242 0.00259 2.05807 D94 -0.02418 0.00004 0.00003 0.00331 0.00334 -0.02084 D95 3.13408 0.00003 -0.00021 -0.00085 -0.00106 3.13301 D96 0.02418 -0.00005 -0.00003 -0.00337 -0.00341 0.02077 D97 -3.13420 -0.00003 0.00023 0.00109 0.00133 -3.13287 D98 0.87029 -0.00018 -0.00023 -0.00030 -0.00052 0.86977 D99 -0.87024 0.00018 0.00023 0.00032 0.00055 -0.86969 Item Value Threshold Converged? Maximum Force 0.001582 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.013070 0.001800 NO RMS Displacement 0.002508 0.001200 NO Predicted change in Energy=-2.693998D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.970521 0.761280 1.441541 2 6 0 1.052655 1.287248 0.011019 3 6 0 1.052808 -1.287185 0.010869 4 6 0 0.970691 -0.761395 1.441455 5 1 0 1.842530 1.150232 2.026835 6 1 0 0.038756 1.150165 1.929127 7 1 0 1.842849 -1.150218 2.026614 8 1 0 0.039062 -1.150543 1.929088 9 6 0 2.331407 0.761922 -0.639202 10 1 0 2.409093 1.150789 -1.686634 11 1 0 3.215689 1.149362 -0.071141 12 6 0 2.331463 -0.761629 -0.639364 13 1 0 2.409071 -1.150270 -1.686886 14 1 0 3.215831 -1.149125 -0.071477 15 1 0 1.046531 -2.408770 0.013285 16 1 0 1.046243 2.408832 0.013558 17 6 0 -0.134504 -0.773011 -0.801495 18 6 0 -0.134553 0.773022 -0.801471 19 6 0 -1.471281 -1.142776 -0.200997 20 6 0 -1.471410 1.142683 -0.201091 21 8 0 -2.013667 -2.208203 0.039992 22 8 0 -2.013863 2.208063 0.039955 23 8 0 -2.212790 -0.000078 0.114288 24 1 0 -0.084139 -1.178102 -1.846101 25 1 0 -0.084113 1.178153 -1.846055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526362 0.000000 3 C 2.499961 2.574434 0.000000 4 C 1.522675 2.499961 1.526360 0.000000 5 H 1.119934 2.169375 3.260181 2.181075 0.000000 6 H 1.121231 2.173919 3.263234 2.181832 1.806419 7 H 2.181075 3.260103 2.169367 1.119935 2.300450 8 H 2.181831 3.263309 2.173918 1.121229 2.924999 9 C 2.486263 1.527731 2.501249 2.915678 2.738163 10 H 3.465066 2.177285 3.265692 3.938323 3.756440 11 H 2.734885 2.168981 3.259071 3.313450 2.507403 12 C 2.915746 2.501249 1.527733 2.486263 3.317059 13 H 3.938337 3.265615 2.177284 3.465065 4.405110 14 H 3.313651 3.259149 2.168988 2.734950 3.402339 15 H 3.477773 3.696024 1.121605 2.181574 4.165872 16 H 2.181581 1.121605 3.696024 3.477777 2.504282 17 C 2.933656 2.512806 1.527751 2.500483 3.950567 18 C 2.500486 1.527754 2.512802 2.933720 3.471377 19 C 3.505104 3.510018 2.537079 2.967546 4.604613 20 C 2.967614 2.537084 3.510109 3.505329 3.993233 21 O 4.437064 4.649876 3.201935 3.600520 5.486062 22 O 3.600579 3.201916 4.649954 4.437279 4.465250 23 O 3.531959 3.511553 3.511620 3.532072 4.628895 24 H 3.960063 3.289248 2.180111 3.477691 4.912517 25 H 3.477689 2.180107 3.289171 3.960073 4.325738 6 7 8 9 10 6 H 0.000000 7 H 2.925067 0.000000 8 H 2.300708 1.806422 0.000000 9 C 3.464578 3.316858 3.938081 0.000000 10 H 4.323451 4.404937 4.897614 1.119984 0.000000 11 H 3.754195 3.401960 4.402436 1.120160 1.805662 12 C 3.938097 2.738098 3.464578 1.523551 2.181775 13 H 4.897545 3.756420 4.323449 2.181777 2.301059 14 H 4.402608 2.507402 3.754214 2.180967 2.923895 15 H 4.165583 2.504311 2.503683 3.482805 4.173339 16 H 2.503733 4.165790 4.165672 2.188619 2.516085 17 C 3.344387 3.471371 2.762018 2.909136 3.309738 18 C 2.761963 3.950574 3.344577 2.471318 2.719625 19 C 3.474941 3.993215 2.611218 4.275551 4.746037 20 C 2.611223 4.604821 3.475353 3.846861 4.155143 21 O 4.365765 4.465279 2.983458 5.306845 5.815915 22 O 2.983515 5.486264 4.366184 4.629681 4.864306 23 O 3.112259 4.629042 3.112541 4.668845 5.092114 24 H 4.437148 4.325735 3.777300 3.324930 3.415461 25 H 3.777285 4.912439 4.437308 2.732119 2.498448 11 12 13 14 15 11 H 0.000000 12 C 2.180968 0.000000 13 H 2.923965 1.119985 0.000000 14 H 2.298487 1.120159 1.805660 0.000000 15 H 4.168055 2.188624 2.516132 2.509931 0.000000 16 H 2.509967 3.482803 4.173250 4.168141 4.817602 17 C 3.930996 2.471317 2.719562 3.449512 2.175872 18 C 3.449512 2.909066 3.309537 3.930981 3.490356 19 C 5.219047 3.846856 4.155125 4.688906 2.826311 20 C 4.688905 4.275550 4.745878 5.219139 4.358762 21 O 6.215445 4.629714 4.864354 5.336826 3.066879 22 O 5.336797 5.306825 5.815730 6.215530 5.539121 23 O 5.551935 4.668853 5.092030 5.552004 4.054032 24 H 4.410945 2.732178 2.498444 3.746990 2.500055 25 H 3.746977 3.324735 3.415092 4.410780 4.195416 16 17 18 19 20 16 H 0.000000 17 C 3.490358 0.000000 18 C 2.175874 1.546032 0.000000 19 C 4.358656 1.511389 2.411989 0.000000 20 C 2.826267 2.411988 1.511388 2.285459 0.000000 21 O 5.539021 2.509806 3.623096 1.219586 3.403028 22 O 3.066798 3.623096 2.509810 3.403024 1.219586 23 O 4.053923 2.399032 2.399035 1.398213 1.398217 24 H 4.195497 1.121533 2.213748 2.152157 3.164905 25 H 2.500087 2.213748 1.121530 3.164990 2.152152 21 22 23 24 25 21 O 0.000000 22 O 4.416265 0.000000 23 O 2.218330 2.218328 0.000000 24 H 2.888171 4.329798 3.124424 0.000000 25 H 4.329867 2.888197 3.124490 2.356255 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -0.970129 -0.761247 1.441691 2 6 0 -1.052661 -1.287230 0.011197 3 6 0 -1.052762 1.287204 0.011017 4 6 0 -0.970269 0.761428 1.441587 5 1 0 -1.841987 -1.150175 2.027225 6 1 0 -0.038239 -1.150145 1.929029 7 1 0 -1.842260 1.150275 2.026978 8 1 0 -0.038500 1.150563 1.928964 9 6 0 -2.331578 -0.761885 -0.638684 10 1 0 -2.409557 -1.150763 -1.686089 11 1 0 -3.215714 -1.149301 -0.070379 12 6 0 -2.331604 0.761666 -0.638862 13 1 0 -2.409488 1.150296 -1.686368 14 1 0 -3.215810 1.149186 -0.070741 15 1 0 -1.046462 2.408788 0.013419 16 1 0 -1.046271 -2.408813 0.013747 17 6 0 0.134320 0.772996 -0.801662 18 6 0 0.134337 -0.773036 -0.801620 19 6 0 1.471267 1.142741 -0.201530 20 6 0 1.471349 -1.142718 -0.201598 21 8 0 2.013739 2.208160 0.039300 22 8 0 2.013846 -2.208106 0.039313 23 8 0 2.212838 0.000031 0.113567 24 1 0 0.083680 1.178077 -1.846259 25 1 0 0.083606 -1.178178 -1.846186 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2661646 0.8640912 0.6524654 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 496.4552065450 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F NBF= 64 NBsUse= 64 1.00D-04 NBFU= 64 Initial guess read from the read-write file. 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) (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) (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=900310. SCF Done: E(RAM1) = -0.213870066713 A.U. after 11 cycles Convg = 0.5443D-08 -V/T = 0.9956 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061552 -0.000004967 0.000055128 2 6 0.000099970 0.000157506 0.000016780 3 6 0.000103156 -0.000157619 0.000015837 4 6 0.000061920 0.000005828 0.000055710 5 1 -0.000006679 -0.000010616 -0.000009613 6 1 -0.000006844 0.000003177 0.000015158 7 1 -0.000007226 0.000010719 -0.000009185 8 1 -0.000007275 -0.000003314 0.000015751 9 6 0.000011452 0.000019191 0.000056851 10 1 -0.000037149 0.000005248 0.000050741 11 1 -0.000047367 -0.000000668 -0.000012351 12 6 0.000010393 -0.000020078 0.000056970 13 1 -0.000037158 -0.000005081 0.000051158 14 1 -0.000047149 0.000000523 -0.000011702 15 1 0.000047510 0.000012903 -0.000004724 16 1 0.000047128 -0.000012888 -0.000004021 17 6 0.000143756 0.000095388 -0.000305402 18 6 0.000139502 -0.000094752 -0.000313521 19 6 0.000276285 0.000638583 0.000299513 20 6 0.000285106 -0.000640307 0.000326935 21 8 -0.000298471 -0.000739543 -0.000014317 22 8 -0.000301325 0.000739104 -0.000023749 23 8 -0.000438899 0.000001698 -0.000060869 24 1 -0.000026682 -0.000104807 -0.000122442 25 1 -0.000025506 0.000104771 -0.000124637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000739543 RMS 0.000201879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000774306 RMS 0.000103126 Search for a local minimum. Step number 3 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.44D-05 DEPred=-2.69D-05 R= 9.06D-01 SS= 1.41D+00 RLast= 2.36D-02 DXNew= 5.0454D-01 7.0798D-02 Trust test= 9.06D-01 RLast= 2.36D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00427 0.00667 0.00705 0.00926 0.00952 Eigenvalues --- 0.01245 0.02003 0.02149 0.02730 0.02977 Eigenvalues --- 0.03165 0.03865 0.04227 0.04337 0.04488 Eigenvalues --- 0.04585 0.04651 0.04711 0.04961 0.05115 Eigenvalues --- 0.05253 0.05327 0.05454 0.06108 0.07186 Eigenvalues --- 0.07502 0.07735 0.07933 0.07946 0.07947 Eigenvalues --- 0.07963 0.08060 0.08572 0.08937 0.09962 Eigenvalues --- 0.11265 0.12712 0.16116 0.18694 0.20112 Eigenvalues --- 0.23443 0.24473 0.24946 0.25040 0.25866 Eigenvalues --- 0.27167 0.27543 0.28801 0.29546 0.29847 Eigenvalues --- 0.29930 0.30723 0.31171 0.31219 0.31407 Eigenvalues --- 0.31408 0.31438 0.31439 0.31555 0.31559 Eigenvalues --- 0.31571 0.31572 0.31572 0.31598 0.36806 Eigenvalues --- 0.44297 0.49931 0.93173 0.97524 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.86358205D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91270 0.08730 Iteration 1 RMS(Cart)= 0.00114516 RMS(Int)= 0.00000477 Iteration 2 RMS(Cart)= 0.00000320 RMS(Int)= 0.00000295 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000295 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88441 0.00007 0.00001 0.00018 0.00019 2.88460 R2 2.87744 0.00003 -0.00001 0.00016 0.00014 2.87758 R3 2.11637 -0.00001 0.00000 -0.00004 -0.00004 2.11633 R4 2.11882 0.00001 0.00000 0.00003 0.00003 2.11885 R5 2.88699 -0.00009 -0.00015 0.00014 -0.00002 2.88698 R6 2.11953 -0.00001 -0.00001 0.00001 -0.00001 2.11952 R7 2.88704 0.00021 0.00005 0.00047 0.00052 2.88756 R8 2.88440 0.00007 0.00001 0.00018 0.00020 2.88460 R9 2.88700 -0.00009 -0.00015 0.00013 -0.00002 2.88697 R10 2.11953 -0.00001 -0.00001 0.00001 -0.00001 2.11952 R11 2.88703 0.00021 0.00005 0.00048 0.00053 2.88756 R12 2.11637 -0.00001 0.00000 -0.00004 -0.00004 2.11633 R13 2.11882 0.00001 0.00000 0.00003 0.00003 2.11885 R14 2.11646 -0.00005 -0.00001 -0.00011 -0.00012 2.11634 R15 2.11680 -0.00004 -0.00001 -0.00008 -0.00010 2.11670 R16 2.87909 0.00005 -0.00002 0.00015 0.00013 2.87922 R17 2.11647 -0.00005 -0.00001 -0.00011 -0.00012 2.11634 R18 2.11679 -0.00004 -0.00001 -0.00008 -0.00010 2.11670 R19 2.92158 0.00004 0.00038 -0.00091 -0.00053 2.92105 R20 2.85611 0.00030 0.00020 0.00048 0.00067 2.85679 R21 2.11939 0.00015 0.00011 0.00010 0.00021 2.11960 R22 2.85611 0.00030 0.00020 0.00048 0.00068 2.85679 R23 2.11939 0.00015 0.00011 0.00011 0.00021 2.11960 R24 2.30468 0.00077 0.00004 0.00057 0.00061 2.30530 R25 2.64224 0.00023 0.00022 -0.00023 -0.00001 2.64223 R26 2.30468 0.00077 0.00004 0.00058 0.00061 2.30530 R27 2.64225 0.00023 0.00022 -0.00024 -0.00001 2.64223 A1 1.92254 0.00001 0.00002 0.00004 0.00006 1.92259 A2 1.90522 0.00000 -0.00001 -0.00005 -0.00006 1.90517 A3 1.91003 0.00001 0.00002 0.00005 0.00007 1.91010 A4 1.92542 0.00000 -0.00002 -0.00007 -0.00009 1.92534 A5 1.92512 -0.00001 0.00000 0.00002 0.00002 1.92514 A6 1.87479 0.00000 -0.00001 0.00001 0.00000 1.87478 A7 1.90227 -0.00006 0.00004 -0.00060 -0.00056 1.90171 A8 1.92000 0.00000 0.00007 -0.00008 0.00000 1.92000 A9 1.91838 0.00005 0.00000 0.00024 0.00024 1.91862 A10 1.92794 0.00001 0.00000 -0.00022 -0.00022 1.92772 A11 1.88426 -0.00001 -0.00005 0.00007 0.00003 1.88429 A12 1.91065 0.00001 -0.00008 0.00059 0.00051 1.91116 A13 1.90227 -0.00006 0.00004 -0.00060 -0.00056 1.90171 A14 1.92000 0.00000 0.00007 -0.00007 0.00001 1.92000 A15 1.91838 0.00005 0.00000 0.00026 0.00026 1.91864 A16 1.92795 0.00001 0.00000 -0.00023 -0.00023 1.92772 A17 1.88426 -0.00001 -0.00005 0.00005 0.00000 1.88427 A18 1.91065 0.00001 -0.00008 0.00059 0.00051 1.91116 A19 1.92254 0.00001 0.00002 0.00004 0.00006 1.92260 A20 1.92542 0.00000 -0.00002 -0.00008 -0.00009 1.92533 A21 1.92512 -0.00001 0.00000 0.00002 0.00002 1.92514 A22 1.90521 0.00000 -0.00001 -0.00005 -0.00006 1.90515 A23 1.91003 0.00001 0.00002 0.00006 0.00008 1.91011 A24 1.87479 0.00000 -0.00001 0.00000 -0.00001 1.87478 A25 1.91422 -0.00004 -0.00003 -0.00027 -0.00030 1.91392 A26 1.90286 -0.00002 -0.00005 0.00000 -0.00005 1.90281 A27 1.92190 0.00002 0.00004 0.00005 0.00009 1.92199 A28 1.87488 0.00001 0.00002 0.00002 0.00004 1.87492 A29 1.92528 0.00001 0.00001 0.00010 0.00011 1.92539 A30 1.92400 0.00000 0.00002 0.00009 0.00011 1.92410 A31 1.92190 0.00002 0.00004 0.00005 0.00009 1.92199 A32 1.91421 -0.00004 -0.00004 -0.00027 -0.00031 1.91390 A33 1.90287 -0.00002 -0.00005 0.00001 -0.00004 1.90283 A34 1.92528 0.00001 0.00001 0.00009 0.00010 1.92538 A35 1.92400 0.00000 0.00002 0.00010 0.00011 1.92411 A36 1.87488 0.00001 0.00002 0.00002 0.00004 1.87492 A37 1.91407 -0.00001 -0.00006 0.00020 0.00014 1.91422 A38 1.97553 0.00000 0.00026 -0.00105 -0.00079 1.97474 A39 1.91644 0.00001 -0.00031 0.00114 0.00083 1.91727 A40 1.81792 -0.00001 -0.00007 0.00005 -0.00002 1.81790 A41 1.94036 0.00002 -0.00014 0.00083 0.00070 1.94106 A42 1.89802 -0.00001 0.00033 -0.00122 -0.00090 1.89712 A43 1.91407 -0.00001 -0.00006 0.00020 0.00014 1.91421 A44 1.97553 0.00000 0.00026 -0.00109 -0.00083 1.97470 A45 1.91643 0.00001 -0.00031 0.00115 0.00084 1.91728 A46 1.81792 -0.00001 -0.00007 0.00005 -0.00002 1.81790 A47 1.94037 0.00002 -0.00014 0.00083 0.00070 1.94106 A48 1.89802 -0.00001 0.00033 -0.00119 -0.00086 1.89715 A49 2.32620 -0.00020 0.00017 -0.00128 -0.00112 2.32508 A50 1.93768 0.00010 0.00016 -0.00011 0.00004 1.93772 A51 2.01922 0.00010 -0.00033 0.00127 0.00092 2.02014 A52 2.32621 -0.00020 0.00017 -0.00128 -0.00113 2.32508 A53 1.93768 0.00010 0.00016 -0.00011 0.00004 1.93772 A54 2.01921 0.00010 -0.00034 0.00127 0.00092 2.02013 A55 1.91334 -0.00018 -0.00019 -0.00002 -0.00021 1.91314 D1 -1.03117 0.00000 0.00009 -0.00032 -0.00024 -1.03140 D2 3.13577 0.00002 0.00001 0.00038 0.00039 3.13616 D3 1.03067 -0.00002 0.00006 -0.00045 -0.00040 1.03028 D4 1.08543 0.00000 0.00007 -0.00042 -0.00034 1.08509 D5 -1.03081 0.00002 0.00000 0.00029 0.00028 -1.03053 D6 -3.13591 -0.00002 0.00004 -0.00054 -0.00050 -3.13641 D7 3.13271 0.00000 0.00007 -0.00040 -0.00034 3.13237 D8 1.01646 0.00002 -0.00001 0.00030 0.00029 1.01675 D9 -1.08864 -0.00002 0.00004 -0.00053 -0.00050 -1.08914 D10 -0.00009 0.00000 0.00000 0.00005 0.00005 -0.00005 D11 2.10439 0.00000 -0.00001 -0.00004 -0.00005 2.10435 D12 -2.11040 -0.00001 -0.00003 -0.00007 -0.00010 -2.11050 D13 -2.10459 0.00000 0.00001 0.00013 0.00013 -2.10446 D14 -0.00010 0.00000 0.00000 0.00004 0.00004 -0.00006 D15 2.06829 -0.00001 -0.00002 0.00001 -0.00001 2.06828 D16 2.11020 0.00001 0.00003 0.00015 0.00018 2.11039 D17 -2.06849 0.00001 0.00002 0.00007 0.00009 -2.06840 D18 -0.00010 0.00000 0.00000 0.00003 0.00003 -0.00006 D19 -3.13047 0.00002 -0.00006 0.00025 0.00019 -3.13028 D20 -1.08205 0.00000 -0.00009 0.00013 0.00004 -1.08201 D21 1.03089 0.00001 -0.00007 0.00027 0.00020 1.03109 D22 -1.01908 0.00000 0.00006 -0.00037 -0.00030 -1.01938 D23 1.02935 -0.00002 0.00003 -0.00049 -0.00046 1.02889 D24 -3.14090 -0.00001 0.00005 -0.00035 -0.00030 -3.14120 D25 1.06953 0.00001 -0.00006 0.00026 0.00021 1.06974 D26 3.11796 -0.00001 -0.00008 0.00014 0.00005 3.11801 D27 -1.05229 0.00000 -0.00007 0.00028 0.00021 -1.05208 D28 -1.02548 0.00003 -0.00001 0.00027 0.00026 -1.02522 D29 0.99616 0.00001 0.00002 -0.00020 -0.00018 0.99598 D30 3.12073 0.00001 0.00039 -0.00165 -0.00125 3.11948 D31 1.04746 -0.00002 0.00001 -0.00027 -0.00026 1.04720 D32 3.06910 -0.00004 0.00004 -0.00074 -0.00070 3.06840 D33 -1.08951 -0.00004 0.00042 -0.00219 -0.00177 -1.09129 D34 -3.13622 0.00000 -0.00006 -0.00016 -0.00022 -3.13643 D35 -1.11458 -0.00003 -0.00003 -0.00063 -0.00066 -1.11524 D36 1.00999 -0.00003 0.00035 -0.00207 -0.00173 1.00826 D37 1.03128 0.00000 -0.00009 0.00027 0.00018 1.03146 D38 -1.08532 0.00000 -0.00007 0.00037 0.00030 -1.08502 D39 -3.13259 0.00000 -0.00007 0.00036 0.00030 -3.13229 D40 -3.13566 -0.00002 -0.00001 -0.00044 -0.00045 -3.13611 D41 1.03093 -0.00002 0.00000 -0.00034 -0.00033 1.03060 D42 -1.01635 -0.00002 0.00001 -0.00034 -0.00033 -1.01668 D43 -1.03056 0.00002 -0.00006 0.00042 0.00036 -1.03020 D44 3.13603 0.00002 -0.00004 0.00052 0.00047 3.13650 D45 1.08875 0.00002 -0.00003 0.00051 0.00047 1.08923 D46 -1.03078 -0.00001 0.00007 -0.00033 -0.00026 -1.03103 D47 3.13059 -0.00002 0.00006 -0.00030 -0.00024 3.13035 D48 1.08217 0.00000 0.00009 -0.00018 -0.00009 1.08207 D49 3.14102 0.00001 -0.00005 0.00028 0.00023 3.14125 D50 1.01920 0.00000 -0.00006 0.00031 0.00025 1.01945 D51 -1.02923 0.00002 -0.00003 0.00043 0.00040 -1.02882 D52 1.05240 0.00000 0.00007 -0.00033 -0.00026 1.05215 D53 -1.06941 -0.00001 0.00006 -0.00030 -0.00024 -1.06965 D54 -3.11784 0.00001 0.00009 -0.00018 -0.00009 -3.11793 D55 1.02559 -0.00003 0.00001 -0.00040 -0.00039 1.02520 D56 -0.99605 -0.00001 -0.00003 0.00004 0.00002 -0.99603 D57 -3.12062 -0.00001 -0.00040 0.00151 0.00111 -3.11951 D58 -1.04736 0.00002 -0.00001 0.00015 0.00013 -1.04722 D59 -3.06899 0.00004 -0.00005 0.00059 0.00054 -3.06845 D60 1.08962 0.00004 -0.00042 0.00206 0.00164 1.09126 D61 3.13632 0.00000 0.00005 0.00005 0.00011 3.13643 D62 1.11469 0.00003 0.00002 0.00050 0.00052 1.11520 D63 -1.00989 0.00003 -0.00035 0.00196 0.00161 -1.00828 D64 -0.00009 0.00000 0.00000 0.00005 0.00005 -0.00004 D65 2.11512 -0.00002 -0.00001 -0.00020 -0.00021 2.11491 D66 -2.10034 0.00000 0.00003 -0.00005 -0.00002 -2.10037 D67 -2.11532 0.00002 0.00001 0.00029 0.00030 -2.11502 D68 -0.00010 0.00000 0.00000 0.00004 0.00004 -0.00006 D69 2.06762 0.00002 0.00004 0.00019 0.00022 2.06784 D70 2.10014 0.00000 -0.00003 0.00014 0.00012 2.10026 D71 -2.06783 -0.00002 -0.00004 -0.00010 -0.00014 -2.06797 D72 -0.00010 0.00000 0.00000 0.00004 0.00004 -0.00006 D73 -0.00009 0.00000 0.00000 0.00009 0.00010 0.00001 D74 -2.11943 0.00001 -0.00023 0.00125 0.00102 -2.11842 D75 2.12259 0.00002 -0.00051 0.00222 0.00171 2.12430 D76 2.11924 -0.00001 0.00024 -0.00101 -0.00077 2.11847 D77 -0.00010 0.00000 0.00001 0.00014 0.00015 0.00005 D78 -2.04126 0.00001 -0.00027 0.00112 0.00084 -2.04041 D79 -2.12278 -0.00002 0.00052 -0.00202 -0.00150 -2.12428 D80 2.04107 -0.00001 0.00028 -0.00087 -0.00058 2.04048 D81 -0.00010 0.00000 0.00000 0.00011 0.00011 0.00001 D82 -1.06636 -0.00008 -0.00029 -0.00674 -0.00703 -1.07339 D83 2.09041 0.00003 0.00019 0.00325 0.00344 2.09386 D84 3.13886 -0.00006 -0.00031 -0.00646 -0.00677 3.13209 D85 0.01245 0.00006 0.00017 0.00353 0.00370 0.01615 D86 1.06851 -0.00007 -0.00027 -0.00688 -0.00714 1.06137 D87 -2.05790 0.00005 0.00021 0.00312 0.00333 -2.05457 D88 1.06627 0.00009 0.00031 0.00709 0.00740 1.07367 D89 -2.09025 -0.00004 -0.00021 -0.00347 -0.00368 -2.09392 D90 -3.13895 0.00007 0.00033 0.00679 0.00712 -3.13184 D91 -0.01228 -0.00006 -0.00018 -0.00377 -0.00396 -0.01624 D92 -1.06860 0.00008 0.00029 0.00721 0.00750 -1.06110 D93 2.05807 -0.00005 -0.00023 -0.00335 -0.00358 2.05450 D94 -0.02084 -0.00009 -0.00029 -0.00609 -0.00639 -0.02723 D95 3.13301 0.00000 0.00009 0.00200 0.00210 3.13512 D96 0.02077 0.00010 0.00030 0.00619 0.00649 0.02727 D97 -3.13287 -0.00001 -0.00012 -0.00236 -0.00248 -3.13536 D98 0.86977 -0.00002 0.00005 0.00049 0.00053 0.87030 D99 -0.86969 0.00002 -0.00005 -0.00054 -0.00059 -0.87027 Item Value Threshold Converged? Maximum Force 0.000774 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.007260 0.001800 NO RMS Displacement 0.001146 0.001200 YES Predicted change in Energy=-4.300290D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.971446 0.761343 1.441858 2 6 0 1.052771 1.287413 0.011219 3 6 0 1.052895 -1.287336 0.011095 4 6 0 0.971558 -0.761406 1.441786 5 1 0 1.843873 1.150170 2.026573 6 1 0 0.040037 1.150292 1.930112 7 1 0 1.844083 -1.150153 2.026411 8 1 0 0.040240 -1.150542 1.930064 9 6 0 2.331486 0.761938 -0.638935 10 1 0 2.408926 1.150859 -1.686297 11 1 0 3.215719 1.149493 -0.070979 12 6 0 2.331543 -0.761682 -0.639042 13 1 0 2.408945 -1.150446 -1.686465 14 1 0 3.215837 -1.149258 -0.071196 15 1 0 1.047043 -2.408918 0.013612 16 1 0 1.046810 2.408994 0.013843 17 6 0 -0.134638 -0.772854 -0.801279 18 6 0 -0.134715 0.772897 -0.801201 19 6 0 -1.471170 -1.142718 -0.199400 20 6 0 -1.471254 1.142565 -0.199214 21 8 0 -2.014867 -2.209063 0.036150 22 8 0 -2.015138 2.208829 0.036269 23 8 0 -2.214389 -0.000130 0.112215 24 1 0 -0.086015 -1.178676 -1.845802 25 1 0 -0.086147 1.178834 -1.845682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526464 0.000000 3 C 2.500160 2.574749 0.000000 4 C 1.522750 2.500156 1.526465 0.000000 5 H 1.119914 2.169408 3.260251 2.181063 0.000000 6 H 1.121248 2.174071 3.263516 2.181922 1.806414 7 H 2.181058 3.260200 2.169400 1.119915 2.300323 8 H 2.181925 3.263558 2.174080 1.121247 2.925010 9 C 2.485842 1.527722 2.501371 2.915371 2.737412 10 H 3.464596 2.177008 3.265694 3.937981 3.755621 11 H 2.734245 2.168898 3.259245 3.313043 2.506329 12 C 2.915410 2.501377 1.527721 2.485841 3.316399 13 H 3.937987 3.265654 2.176998 3.464591 4.404406 14 H 3.313159 3.259296 2.168907 2.734289 3.401513 15 H 3.477953 3.696336 1.121600 2.181668 4.165820 16 H 2.181664 1.121600 3.696336 3.477948 2.504202 17 C 2.934083 2.512925 1.528031 2.501028 3.950857 18 C 2.501007 1.528030 2.512927 2.934096 3.471808 19 C 3.505075 3.510011 2.536952 2.967459 4.604542 20 C 2.967360 2.536920 3.509983 3.505042 3.993025 21 O 4.440426 4.651491 3.203337 3.604199 5.489636 22 O 3.604245 3.203390 4.651519 4.440510 4.469233 23 O 3.535157 3.513162 3.513157 3.535189 4.632218 24 H 3.961137 3.290434 2.181052 3.478622 4.913581 25 H 3.478609 2.181056 3.290446 3.961152 4.326680 6 7 8 9 10 6 H 0.000000 7 H 2.925047 0.000000 8 H 2.300835 1.806414 0.000000 9 C 3.464327 3.316282 3.937911 0.000000 10 H 4.323199 4.404306 4.897467 1.119921 0.000000 11 H 3.753574 3.401294 4.402045 1.120108 1.805594 12 C 3.937918 2.737365 3.464331 1.523620 2.181867 13 H 4.897423 3.755599 4.323198 2.181864 2.301305 14 H 4.402144 2.506326 3.753593 2.181072 2.924072 15 H 4.165934 2.504221 2.503986 3.482806 4.173299 16 H 2.503999 4.165765 4.165979 2.188447 2.515698 17 C 3.345071 3.471818 2.762872 2.909245 3.309629 18 C 2.762795 3.950842 3.345151 2.471558 2.719625 19 C 3.475121 3.993143 2.611329 4.275640 4.746209 20 C 2.611147 4.604500 3.475166 3.846955 4.155391 21 O 4.369781 4.469219 2.988451 5.307859 5.815998 22 O 2.988459 5.489719 4.369944 4.630609 4.864039 23 O 3.116192 4.632266 3.116308 4.670113 5.092589 24 H 4.438188 4.326676 3.778081 3.326683 3.417148 25 H 3.778010 4.913560 4.438269 2.734043 2.500315 11 12 13 14 15 11 H 0.000000 12 C 2.181067 0.000000 13 H 2.924107 1.119921 0.000000 14 H 2.298752 1.120107 1.805594 0.000000 15 H 4.168045 2.188443 2.515708 2.509502 0.000000 16 H 2.509522 3.482812 4.173256 4.168101 4.817911 17 C 3.931113 2.471537 2.719548 3.449693 2.176493 18 C 3.449704 2.909237 3.309554 3.931131 3.490619 19 C 5.218971 3.846960 4.155324 4.688765 2.826665 20 C 4.688731 4.275613 4.746131 5.218972 4.358916 21 O 6.216944 4.630558 4.863967 5.338068 3.068508 22 O 5.338123 5.307883 5.815931 6.217025 5.540853 23 O 5.553491 4.670102 5.092513 5.553512 4.055727 24 H 4.412688 2.733997 2.500202 3.748642 2.500947 25 H 3.748700 3.326682 3.417072 4.412700 4.196792 16 17 18 19 20 16 H 0.000000 17 C 3.490616 0.000000 18 C 2.176490 1.545751 0.000000 19 C 4.358940 1.511746 2.412024 0.000000 20 C 2.826638 2.412023 1.511747 2.285284 0.000000 21 O 5.540831 2.509829 3.623287 1.219910 3.403575 22 O 3.068566 3.623286 2.509830 3.403573 1.219910 23 O 4.055734 2.399362 2.399363 1.398208 1.398210 24 H 4.196778 1.121644 2.214092 2.151880 3.165170 25 H 2.500944 2.214095 1.121644 3.165145 2.151905 21 22 23 24 25 21 O 0.000000 22 O 4.417892 0.000000 23 O 2.219229 2.219227 0.000000 24 H 2.885119 4.328845 3.122944 0.000000 25 H 4.328868 2.885071 3.122936 2.357510 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -0.972557 -0.761375 1.441499 2 6 0 -1.053000 -1.287384 0.010788 3 6 0 -1.053019 1.287365 0.010766 4 6 0 -0.972608 0.761375 1.441488 5 1 0 -1.845370 -1.150189 2.025647 6 1 0 -0.041473 -1.150381 1.930326 7 1 0 -1.845486 1.150133 2.025577 8 1 0 -0.041583 1.150454 1.930369 9 6 0 -2.331282 -0.761832 -0.640153 10 1 0 -2.408076 -1.150708 -1.687580 11 1 0 -3.215889 -1.149374 -0.072771 12 6 0 -2.331278 0.761788 -0.640199 13 1 0 -2.408002 1.150597 -1.687656 14 1 0 -3.215915 1.149378 -0.072897 15 1 0 -1.047124 2.408946 0.013331 16 1 0 -1.047086 -2.408965 0.013371 17 6 0 0.135006 0.772867 -0.800878 18 6 0 0.135020 -0.772885 -0.800861 19 6 0 1.471172 1.142653 -0.198139 20 6 0 1.471164 -1.142630 -0.198044 21 8 0 2.014763 2.208966 0.037796 22 8 0 2.014856 -2.208925 0.037740 23 8 0 2.214148 0.000022 0.113900 24 1 0 0.087059 1.178732 -1.845415 25 1 0 0.087097 -1.178778 -1.845389 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2658710 0.8636552 0.6520878 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 496.3980617239 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F NBF= 64 NBsUse= 64 1.00D-04 NBFU= 64 Initial guess read from the read-write file. 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) (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) (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=900310. SCF Done: E(RAM1) = -0.213869502134 A.U. after 11 cycles Convg = 0.4824D-08 -V/T = 0.9956 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040074 -0.000035506 -0.000016914 2 6 0.000095494 -0.000018159 -0.000064763 3 6 0.000091914 0.000017519 -0.000062768 4 6 -0.000039786 0.000034581 -0.000018244 5 1 -0.000000907 -0.000001609 -0.000005713 6 1 0.000008387 -0.000006694 0.000003624 7 1 -0.000001143 0.000001193 -0.000005277 8 1 0.000008241 0.000006931 0.000002272 9 6 -0.000025146 -0.000028377 0.000016326 10 1 -0.000013631 -0.000003357 0.000001303 11 1 -0.000012871 -0.000006944 -0.000000783 12 6 -0.000024824 0.000029601 0.000014610 13 1 -0.000012473 0.000003093 0.000000919 14 1 -0.000013393 0.000007394 -0.000000320 15 1 -0.000013364 0.000036038 -0.000023040 16 1 -0.000012526 -0.000035863 -0.000023655 17 6 0.000198936 -0.000135688 0.000262535 18 6 0.000206270 0.000135447 0.000275324 19 6 -0.000200136 0.000082191 -0.000627594 20 6 -0.000217993 -0.000082146 -0.000663547 21 8 0.000056289 0.000021364 0.000220175 22 8 0.000062416 -0.000021519 0.000232492 23 8 -0.000173039 0.000000087 0.000521307 24 1 0.000038014 -0.000054222 -0.000020021 25 1 0.000035347 0.000054643 -0.000018249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000663547 RMS 0.000148844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000181673 RMS 0.000047755 Search for a local minimum. Step number 4 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= 5.65D-07 DEPred=-4.30D-06 R=-1.31D-01 Trust test=-1.31D-01 RLast= 2.29D-02 DXMaxT set to 1.50D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00427 0.00666 0.00705 0.00928 0.01109 Eigenvalues --- 0.02003 0.02106 0.02255 0.02820 0.02980 Eigenvalues --- 0.03166 0.03865 0.04223 0.04339 0.04433 Eigenvalues --- 0.04567 0.04637 0.04708 0.04961 0.05115 Eigenvalues --- 0.05199 0.05331 0.05454 0.06118 0.07189 Eigenvalues --- 0.07503 0.07715 0.07933 0.07947 0.07947 Eigenvalues --- 0.07963 0.08062 0.08576 0.08958 0.09965 Eigenvalues --- 0.11217 0.12705 0.16114 0.18692 0.19054 Eigenvalues --- 0.22955 0.24733 0.24942 0.25037 0.25907 Eigenvalues --- 0.27168 0.27543 0.28710 0.29600 0.29848 Eigenvalues --- 0.30066 0.30722 0.31171 0.31218 0.31408 Eigenvalues --- 0.31424 0.31438 0.31445 0.31555 0.31559 Eigenvalues --- 0.31571 0.31572 0.31572 0.31587 0.36865 Eigenvalues --- 0.44295 0.50579 0.93170 0.95712 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.46133757D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.46496 0.51987 0.01516 Iteration 1 RMS(Cart)= 0.00080138 RMS(Int)= 0.00000199 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88460 -0.00002 -0.00010 0.00012 0.00002 2.88462 R2 2.87758 -0.00005 -0.00008 0.00003 -0.00005 2.87753 R3 2.11633 0.00000 0.00002 -0.00003 -0.00001 2.11632 R4 2.11885 -0.00001 -0.00002 0.00001 0.00000 2.11885 R5 2.88698 -0.00005 -0.00002 -0.00012 -0.00014 2.88683 R6 2.11952 -0.00004 0.00000 -0.00006 -0.00006 2.11946 R7 2.88756 -0.00007 -0.00027 0.00032 0.00005 2.88761 R8 2.88460 -0.00002 -0.00010 0.00012 0.00001 2.88461 R9 2.88697 -0.00005 -0.00001 -0.00012 -0.00014 2.88684 R10 2.11952 -0.00004 0.00000 -0.00006 -0.00006 2.11946 R11 2.88756 -0.00007 -0.00027 0.00032 0.00005 2.88760 R12 2.11633 0.00000 0.00002 -0.00003 -0.00001 2.11632 R13 2.11885 -0.00001 -0.00002 0.00001 0.00000 2.11885 R14 2.11634 0.00000 0.00006 -0.00009 -0.00003 2.11631 R15 2.11670 -0.00001 0.00005 -0.00009 -0.00004 2.11665 R16 2.87922 -0.00004 -0.00007 0.00000 -0.00008 2.87915 R17 2.11634 0.00000 0.00006 -0.00009 -0.00003 2.11631 R18 2.11670 -0.00001 0.00005 -0.00009 -0.00004 2.11665 R19 2.92105 0.00007 0.00035 -0.00016 0.00019 2.92124 R20 2.85679 0.00013 -0.00033 0.00064 0.00032 2.85710 R21 2.11960 0.00004 -0.00009 0.00023 0.00014 2.11974 R22 2.85679 0.00013 -0.00033 0.00065 0.00032 2.85711 R23 2.11960 0.00004 -0.00010 0.00024 0.00014 2.11974 R24 2.30530 0.00000 -0.00032 0.00047 0.00015 2.30545 R25 2.64223 0.00008 0.00004 0.00011 0.00015 2.64238 R26 2.30530 0.00000 -0.00032 0.00047 0.00015 2.30545 R27 2.64223 0.00008 0.00005 0.00010 0.00015 2.64238 A1 1.92259 0.00000 -0.00003 0.00004 0.00001 1.92260 A2 1.90517 -0.00001 0.00003 -0.00007 -0.00004 1.90512 A3 1.91010 0.00001 -0.00003 0.00010 0.00007 1.91016 A4 1.92534 -0.00001 0.00004 -0.00008 -0.00004 1.92530 A5 1.92514 0.00000 -0.00001 0.00001 0.00000 1.92514 A6 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A7 1.90171 0.00001 0.00031 -0.00032 -0.00001 1.90170 A8 1.92000 0.00000 0.00001 0.00007 0.00009 1.92009 A9 1.91862 0.00000 -0.00013 0.00013 0.00000 1.91862 A10 1.92772 0.00001 0.00012 -0.00017 -0.00006 1.92767 A11 1.88429 0.00000 -0.00002 0.00003 0.00000 1.88429 A12 1.91116 -0.00001 -0.00029 0.00026 -0.00003 1.91113 A13 1.90171 0.00001 0.00031 -0.00031 -0.00001 1.90170 A14 1.92000 0.00000 0.00001 0.00007 0.00008 1.92009 A15 1.91864 0.00000 -0.00014 0.00013 -0.00001 1.91863 A16 1.92772 0.00001 0.00012 -0.00017 -0.00005 1.92767 A17 1.88427 0.00000 -0.00001 0.00003 0.00002 1.88429 A18 1.91116 -0.00001 -0.00029 0.00026 -0.00003 1.91113 A19 1.92260 0.00000 -0.00003 0.00004 0.00001 1.92261 A20 1.92533 -0.00001 0.00005 -0.00008 -0.00003 1.92530 A21 1.92514 0.00000 -0.00001 0.00001 0.00000 1.92514 A22 1.90515 -0.00001 0.00003 -0.00007 -0.00004 1.90512 A23 1.91011 0.00001 -0.00004 0.00010 0.00006 1.91017 A24 1.87478 0.00000 0.00000 -0.00001 0.00000 1.87478 A25 1.91392 -0.00001 0.00015 -0.00027 -0.00011 1.91380 A26 1.90281 0.00000 0.00002 -0.00004 -0.00002 1.90279 A27 1.92199 0.00001 -0.00004 0.00007 0.00003 1.92203 A28 1.87492 0.00001 -0.00002 0.00007 0.00006 1.87498 A29 1.92539 0.00001 -0.00006 0.00007 0.00001 1.92540 A30 1.92410 -0.00001 -0.00005 0.00009 0.00003 1.92414 A31 1.92199 0.00001 -0.00004 0.00007 0.00004 1.92202 A32 1.91390 -0.00001 0.00016 -0.00027 -0.00011 1.91380 A33 1.90283 0.00000 0.00001 -0.00004 -0.00003 1.90280 A34 1.92538 0.00001 -0.00005 0.00007 0.00002 1.92540 A35 1.92411 -0.00001 -0.00006 0.00009 0.00003 1.92414 A36 1.87492 0.00001 -0.00002 0.00008 0.00006 1.87498 A37 1.91422 -0.00001 -0.00009 0.00005 -0.00004 1.91418 A38 1.97474 0.00007 0.00047 -0.00040 0.00007 1.97481 A39 1.91727 -0.00005 -0.00050 0.00031 -0.00019 1.91708 A40 1.81790 -0.00005 0.00000 -0.00013 -0.00013 1.81777 A41 1.94106 0.00004 -0.00040 0.00071 0.00032 1.94137 A42 1.89712 0.00000 0.00054 -0.00054 -0.00001 1.89712 A43 1.91421 -0.00001 -0.00009 0.00005 -0.00004 1.91417 A44 1.97470 0.00008 0.00049 -0.00039 0.00010 1.97480 A45 1.91728 -0.00005 -0.00050 0.00031 -0.00020 1.91708 A46 1.81790 -0.00005 0.00000 -0.00013 -0.00013 1.81777 A47 1.94106 0.00004 -0.00040 0.00071 0.00032 1.94138 A48 1.89715 0.00000 0.00052 -0.00055 -0.00003 1.89713 A49 2.32508 -0.00002 0.00063 -0.00079 -0.00016 2.32492 A50 1.93772 0.00014 0.00001 0.00039 0.00040 1.93812 A51 2.02014 -0.00012 -0.00055 0.00043 -0.00012 2.02002 A52 2.32508 -0.00002 0.00064 -0.00079 -0.00016 2.32492 A53 1.93772 0.00014 0.00001 0.00039 0.00040 1.93812 A54 2.02013 -0.00012 -0.00055 0.00043 -0.00012 2.02002 A55 1.91314 -0.00018 0.00008 -0.00049 -0.00041 1.91272 D1 -1.03140 0.00001 0.00014 -0.00010 0.00004 -1.03136 D2 3.13616 0.00000 -0.00021 0.00027 0.00006 3.13622 D3 1.03028 0.00001 0.00022 -0.00018 0.00004 1.03032 D4 1.08509 0.00001 0.00020 -0.00022 -0.00002 1.08507 D5 -1.03053 -0.00001 -0.00015 0.00015 -0.00001 -1.03053 D6 -3.13641 0.00001 0.00028 -0.00030 -0.00002 -3.13644 D7 3.13237 0.00001 0.00019 -0.00021 -0.00001 3.13235 D8 1.01675 -0.00001 -0.00016 0.00016 0.00001 1.01675 D9 -1.08914 0.00001 0.00027 -0.00029 -0.00001 -1.08915 D10 -0.00005 0.00000 -0.00003 0.00002 0.00000 -0.00005 D11 2.10435 -0.00001 0.00002 -0.00009 -0.00006 2.10429 D12 -2.11050 -0.00001 0.00005 -0.00013 -0.00008 -2.11058 D13 -2.10446 0.00001 -0.00007 0.00014 0.00007 -2.10439 D14 -0.00006 0.00000 -0.00002 0.00003 0.00001 -0.00006 D15 2.06828 0.00000 0.00000 -0.00002 -0.00002 2.06826 D16 2.11039 0.00001 -0.00009 0.00018 0.00009 2.11048 D17 -2.06840 0.00000 -0.00004 0.00007 0.00003 -2.06837 D18 -0.00006 0.00000 -0.00002 0.00003 0.00001 -0.00006 D19 -3.13028 -0.00001 -0.00011 0.00005 -0.00006 -3.13034 D20 -1.08201 -0.00001 -0.00004 -0.00004 -0.00007 -1.08208 D21 1.03109 -0.00001 -0.00012 0.00009 -0.00002 1.03106 D22 -1.01938 0.00001 0.00017 -0.00017 0.00001 -1.01938 D23 1.02889 0.00001 0.00025 -0.00025 0.00000 1.02889 D24 -3.14120 0.00000 0.00017 -0.00013 0.00004 -3.14116 D25 1.06974 -0.00001 -0.00012 0.00006 -0.00006 1.06968 D26 3.11801 -0.00001 -0.00004 -0.00003 -0.00007 3.11794 D27 -1.05208 -0.00001 -0.00012 0.00010 -0.00002 -1.05210 D28 -1.02522 0.00000 -0.00014 0.00015 0.00001 -1.02521 D29 0.99598 -0.00003 0.00010 -0.00022 -0.00012 0.99585 D30 3.11948 -0.00001 0.00074 -0.00097 -0.00023 3.11924 D31 1.04720 0.00000 0.00014 -0.00014 0.00000 1.04720 D32 3.06840 -0.00002 0.00038 -0.00051 -0.00013 3.06827 D33 -1.09129 -0.00001 0.00102 -0.00126 -0.00024 -1.09153 D34 -3.13643 0.00000 0.00011 -0.00019 -0.00008 -3.13652 D35 -1.11524 -0.00002 0.00035 -0.00056 -0.00021 -1.11545 D36 1.00826 -0.00001 0.00098 -0.00131 -0.00032 1.00794 D37 1.03146 -0.00001 -0.00011 0.00007 -0.00004 1.03142 D38 -1.08502 -0.00001 -0.00017 0.00019 0.00002 -1.08500 D39 -3.13229 -0.00001 -0.00017 0.00017 0.00000 -3.13229 D40 -3.13611 0.00000 0.00024 -0.00030 -0.00006 -3.13617 D41 1.03060 0.00001 0.00018 -0.00018 0.00000 1.03060 D42 -1.01668 0.00001 0.00018 -0.00019 -0.00001 -1.01669 D43 -1.03020 -0.00001 -0.00020 0.00015 -0.00005 -1.03025 D44 3.13650 -0.00001 -0.00026 0.00027 0.00001 3.13651 D45 1.08923 -0.00001 -0.00026 0.00025 0.00000 1.08922 D46 -1.03103 0.00001 0.00015 -0.00012 0.00003 -1.03101 D47 3.13035 0.00001 0.00014 -0.00008 0.00006 3.13041 D48 1.08207 0.00001 0.00006 0.00001 0.00007 1.08214 D49 3.14125 0.00000 -0.00013 0.00010 -0.00004 3.14121 D50 1.01945 -0.00001 -0.00014 0.00013 -0.00001 1.01944 D51 -1.02882 -0.00001 -0.00022 0.00022 0.00000 -1.02882 D52 1.05215 0.00001 0.00015 -0.00013 0.00002 1.05217 D53 -1.06965 0.00001 0.00014 -0.00009 0.00005 -1.06961 D54 -3.11793 0.00001 0.00006 -0.00001 0.00006 -3.11787 D55 1.02520 0.00000 0.00021 -0.00017 0.00004 1.02524 D56 -0.99603 0.00003 -0.00001 0.00020 0.00019 -0.99584 D57 -3.11951 0.00001 -0.00066 0.00095 0.00029 -3.11922 D58 -1.04722 0.00000 -0.00007 0.00012 0.00005 -1.04717 D59 -3.06845 0.00002 -0.00030 0.00050 0.00020 -3.06825 D60 1.09126 0.00001 -0.00095 0.00124 0.00029 1.09155 D61 3.13643 0.00000 -0.00005 0.00017 0.00012 3.13655 D62 1.11520 0.00002 -0.00027 0.00054 0.00027 1.11547 D63 -1.00828 0.00001 -0.00092 0.00129 0.00036 -1.00791 D64 -0.00004 0.00000 -0.00003 0.00002 0.00000 -0.00005 D65 2.11491 0.00000 0.00011 -0.00022 -0.00011 2.11480 D66 -2.10037 0.00000 0.00002 -0.00003 -0.00001 -2.10038 D67 -2.11502 0.00000 -0.00016 0.00027 0.00011 -2.11491 D68 -0.00006 0.00000 -0.00002 0.00003 0.00001 -0.00006 D69 2.06784 0.00001 -0.00011 0.00022 0.00010 2.06795 D70 2.10026 0.00000 -0.00007 0.00008 0.00001 2.10027 D71 -2.06797 -0.00001 0.00007 -0.00016 -0.00009 -2.06806 D72 -0.00006 0.00000 -0.00002 0.00003 0.00000 -0.00006 D73 0.00001 0.00000 -0.00005 0.00002 -0.00003 -0.00003 D74 -2.11842 -0.00005 -0.00058 0.00053 -0.00005 -2.11847 D75 2.12430 -0.00005 -0.00100 0.00091 -0.00010 2.12421 D76 2.11847 0.00005 0.00045 -0.00050 -0.00005 2.11843 D77 0.00005 0.00000 -0.00008 0.00001 -0.00007 -0.00001 D78 -2.04041 0.00001 -0.00050 0.00039 -0.00011 -2.04052 D79 -2.12428 0.00005 0.00089 -0.00087 0.00003 -2.12426 D80 2.04048 -0.00001 0.00036 -0.00036 0.00001 2.04049 D81 0.00001 0.00000 -0.00006 0.00002 -0.00004 -0.00002 D82 -1.07339 0.00012 0.00371 0.00088 0.00459 -1.06880 D83 2.09386 -0.00009 -0.00181 -0.00088 -0.00269 2.09117 D84 3.13209 0.00013 0.00357 0.00112 0.00468 3.13677 D85 0.01615 -0.00008 -0.00195 -0.00065 -0.00260 0.01355 D86 1.06137 0.00011 0.00378 0.00062 0.00439 1.06576 D87 -2.05457 -0.00010 -0.00174 -0.00114 -0.00289 -2.05746 D88 1.07367 -0.00013 -0.00390 -0.00089 -0.00479 1.06888 D89 -2.09392 0.00010 0.00193 0.00085 0.00279 -2.09114 D90 -3.13184 -0.00013 -0.00375 -0.00112 -0.00487 -3.13670 D91 -0.01624 0.00009 0.00209 0.00062 0.00271 -0.01353 D92 -1.06110 -0.00011 -0.00396 -0.00062 -0.00458 -1.06568 D93 2.05450 0.00011 0.00187 0.00112 0.00299 2.05749 D94 -0.02723 0.00014 0.00337 0.00108 0.00445 -0.02278 D95 3.13512 -0.00003 -0.00111 -0.00033 -0.00144 3.13368 D96 0.02727 -0.00015 -0.00342 -0.00107 -0.00449 0.02277 D97 -3.13536 0.00003 0.00131 0.00032 0.00164 -3.13372 D98 0.87030 0.00000 -0.00028 -0.00040 -0.00067 0.86963 D99 -0.87027 0.00001 0.00031 0.00038 0.00068 -0.86959 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.004970 0.001800 NO RMS Displacement 0.000802 0.001200 YES Predicted change in Energy=-3.443152D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.970841 0.761321 1.441502 2 6 0 1.052660 1.287414 0.010890 3 6 0 1.052796 -1.287342 0.010756 4 6 0 0.970961 -0.761404 1.441424 5 1 0 1.843109 1.150108 2.026466 6 1 0 0.039309 1.150267 1.929519 7 1 0 1.843326 -1.150111 2.026299 8 1 0 0.039519 -1.150549 1.929454 9 6 0 2.331513 0.761926 -0.638804 10 1 0 2.409179 1.150861 -1.686126 11 1 0 3.215536 1.149509 -0.070583 12 6 0 2.331576 -0.761653 -0.638920 13 1 0 2.409214 -1.150421 -1.686306 14 1 0 3.215662 -1.149252 -0.070809 15 1 0 1.047015 -2.408894 0.013185 16 1 0 1.046762 2.408965 0.013433 17 6 0 -0.134524 -0.772911 -0.802006 18 6 0 -0.134593 0.772942 -0.801946 19 6 0 -1.471425 -1.142609 -0.200423 20 6 0 -1.471536 1.142473 -0.200350 21 8 0 -2.013491 -2.209062 0.038780 22 8 0 -2.013726 2.208858 0.038875 23 8 0 -2.213668 -0.000114 0.114205 24 1 0 -0.085529 -1.179103 -1.846448 25 1 0 -0.085609 1.179224 -1.846353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526473 0.000000 3 C 2.500153 2.574755 0.000000 4 C 1.522724 2.500151 1.526472 0.000000 5 H 1.119907 2.169380 3.260191 2.181008 0.000000 6 H 1.121246 2.174127 3.263547 2.181903 1.806404 7 H 2.181006 3.260146 2.169374 1.119908 2.300219 8 H 2.181903 3.263588 2.174130 1.121245 2.924957 9 C 2.485780 1.527647 2.501309 2.915302 2.737314 10 H 3.464479 2.176845 3.265581 3.937868 3.755499 11 H 2.734181 2.168798 3.259187 3.312985 2.506225 12 C 2.915339 2.501311 1.527648 2.485780 3.316280 13 H 3.937875 3.265540 2.176842 3.464477 4.404269 14 H 3.313094 3.259232 2.168804 2.734220 3.401400 15 H 3.477952 3.696313 1.121570 2.181713 4.165761 16 H 2.181714 1.121570 3.696313 3.477951 2.504234 17 C 2.934114 2.512995 1.528054 2.501042 3.950859 18 C 2.501035 1.528055 2.512995 2.934140 3.471811 19 C 3.505071 3.510081 2.537171 2.967529 4.604533 20 C 2.967517 2.537163 3.510102 3.505133 3.993199 21 O 4.438134 4.650527 3.201948 3.601399 5.487102 22 O 3.601440 3.201963 4.650566 4.438238 4.466167 23 O 3.533072 3.512450 3.512470 3.533120 4.630032 24 H 3.961285 3.290727 2.180988 3.478613 4.913689 25 H 3.478608 2.180989 3.290709 3.961294 4.326607 6 7 8 9 10 6 H 0.000000 7 H 2.924993 0.000000 8 H 2.300816 1.806405 0.000000 9 C 3.464288 3.316171 3.937861 0.000000 10 H 4.323098 4.404176 4.897367 1.119905 0.000000 11 H 3.753508 3.401195 4.401988 1.120085 1.805601 12 C 3.937868 2.737276 3.464291 1.523580 2.181829 13 H 4.897327 3.755485 4.323098 2.181828 2.301283 14 H 4.402081 2.506226 3.753523 2.181041 2.924070 15 H 4.165985 2.504251 2.504110 3.482690 4.173129 16 H 2.504130 4.165713 4.166031 2.188318 2.515454 17 C 3.345155 3.471813 2.762929 2.909244 3.309530 18 C 2.762882 3.950856 3.345247 2.471521 2.719444 19 C 3.475090 3.993235 2.611397 4.275719 4.746200 20 C 2.611332 4.604587 3.475242 3.847108 4.155424 21 O 4.367376 4.466167 2.984954 5.307067 5.815875 22 O 2.984979 5.487202 4.367576 4.629683 4.863855 23 O 3.113623 4.630097 3.113757 4.669733 5.092804 24 H 4.438409 4.326603 3.778081 3.326875 3.417310 25 H 3.778049 4.913657 4.438493 2.734006 2.500089 11 12 13 14 15 11 H 0.000000 12 C 2.181039 0.000000 13 H 2.924106 1.119905 0.000000 14 H 2.298761 1.120085 1.805600 0.000000 15 H 4.167941 2.188319 2.515474 2.509339 0.000000 16 H 2.509356 3.482691 4.173083 4.167989 4.817859 17 C 3.931104 2.471513 2.719394 3.449642 2.176468 18 C 3.449646 2.909218 3.309437 3.931107 3.490661 19 C 5.219029 3.847106 4.155391 4.688884 2.826950 20 C 4.688872 4.275711 4.746119 5.219062 4.359003 21 O 6.215680 4.629674 4.863842 5.336595 3.067130 22 O 5.336608 5.307071 5.815790 6.215741 5.540075 23 O 5.552660 4.669731 5.092749 5.552691 4.055180 24 H 4.412841 2.734006 2.500042 3.748553 2.500656 25 H 3.748573 3.326813 3.417163 4.412793 4.197059 16 17 18 19 20 16 H 0.000000 17 C 3.490660 0.000000 18 C 2.176468 1.545853 0.000000 19 C 4.358977 1.511914 2.412112 0.000000 20 C 2.826928 2.412113 1.511915 2.285082 0.000000 21 O 5.540033 2.509974 3.623455 1.219990 3.403482 22 O 3.067128 3.623456 2.509976 3.403481 1.219990 23 O 4.055147 2.399896 2.399896 1.398288 1.398289 24 H 4.197079 1.121718 2.214469 2.152078 3.165497 25 H 2.500666 2.214471 1.121718 3.165514 2.152085 21 22 23 24 25 21 O 0.000000 22 O 4.417920 0.000000 23 O 2.219282 2.219281 0.000000 24 H 2.886510 4.330204 3.124604 0.000000 25 H 4.330235 2.886498 3.124622 2.358326 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -0.970868 -0.761296 1.441508 2 6 0 -1.052707 -1.287386 0.010897 3 6 0 -1.052749 1.287370 0.010763 4 6 0 -0.970933 0.761429 1.441431 5 1 0 -1.843151 -1.150052 2.026472 6 1 0 -0.039350 -1.150276 1.929526 7 1 0 -1.843284 1.150168 2.026306 8 1 0 -0.039477 1.150540 1.929461 9 6 0 -2.331541 -0.761852 -0.638797 10 1 0 -2.409221 -1.150784 -1.686120 11 1 0 -3.215577 -1.149403 -0.070576 12 6 0 -2.331548 0.761728 -0.638913 13 1 0 -2.409172 1.150499 -1.686300 14 1 0 -3.215620 1.149359 -0.070802 15 1 0 -1.046927 2.408922 0.013192 16 1 0 -1.046849 -2.408937 0.013440 17 6 0 0.134552 0.772895 -0.802000 18 6 0 0.134565 -0.772957 -0.801939 19 6 0 1.471467 1.142545 -0.200416 20 6 0 1.471494 -1.142537 -0.200344 21 8 0 2.013572 2.208979 0.038787 22 8 0 2.013646 -2.208942 0.038882 23 8 0 2.213669 0.000023 0.114212 24 1 0 0.085572 1.179089 -1.846442 25 1 0 0.085566 -1.179237 -1.846346 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2658032 0.8639802 0.6522931 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 496.4168019845 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F NBF= 64 NBsUse= 64 1.00D-04 NBFU= 64 Initial guess read from the read-write file. 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) (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) (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=900310. SCF Done: E(RAM1) = -0.213872659651 A.U. after 11 cycles Convg = 0.2798D-08 -V/T = 0.9956 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034579 -0.000016356 -0.000015858 2 6 -0.000001966 -0.000018481 -0.000014544 3 6 -0.000001979 0.000018391 -0.000014502 4 6 -0.000034098 0.000016280 -0.000015882 5 1 0.000003336 0.000004086 -0.000000446 6 1 0.000003580 -0.000003729 -0.000003611 7 1 0.000003048 -0.000004170 -0.000000141 8 1 0.000003345 0.000003774 -0.000003989 9 6 -0.000008019 -0.000024601 -0.000013639 10 1 0.000001388 -0.000001276 -0.000016020 11 1 0.000003106 -0.000002676 0.000004244 12 6 -0.000008347 0.000024663 -0.000014091 13 1 0.000001814 0.000001221 -0.000015929 14 1 0.000002913 0.000002771 0.000004595 15 1 -0.000020899 0.000014899 -0.000011826 16 1 -0.000020795 -0.000014833 -0.000011866 17 6 -0.000034385 -0.000071590 0.000038377 18 6 -0.000033163 0.000072038 0.000040418 19 6 0.000050839 -0.000043735 0.000057391 20 6 0.000048285 0.000043416 0.000052509 21 8 0.000035983 0.000166123 -0.000045058 22 8 0.000037219 -0.000166353 -0.000043444 23 8 -0.000087926 0.000000150 0.000005424 24 1 0.000045903 0.000004754 0.000018855 25 1 0.000045398 -0.000004765 0.000019035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166353 RMS 0.000038916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000169436 RMS 0.000025692 Search for a local minimum. Step number 5 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.16D-06 DEPred=-3.44D-06 R= 9.17D-01 SS= 1.41D+00 RLast= 1.50D-02 DXNew= 2.5227D-01 4.4933D-02 Trust test= 9.17D-01 RLast= 1.50D-02 DXMaxT set to 1.50D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00427 0.00666 0.00705 0.00927 0.01108 Eigenvalues --- 0.02003 0.02142 0.02550 0.02975 0.03154 Eigenvalues --- 0.03167 0.03865 0.04223 0.04339 0.04559 Eigenvalues --- 0.04618 0.04655 0.04708 0.04961 0.05115 Eigenvalues --- 0.05307 0.05330 0.05452 0.06106 0.07188 Eigenvalues --- 0.07502 0.07790 0.07934 0.07947 0.07947 Eigenvalues --- 0.07965 0.08062 0.08669 0.08975 0.09965 Eigenvalues --- 0.11272 0.12732 0.16114 0.18692 0.20357 Eigenvalues --- 0.21903 0.24546 0.24946 0.25038 0.25825 Eigenvalues --- 0.27168 0.27543 0.28799 0.29634 0.29840 Eigenvalues --- 0.30430 0.30722 0.31171 0.31332 0.31408 Eigenvalues --- 0.31422 0.31438 0.31458 0.31555 0.31556 Eigenvalues --- 0.31571 0.31572 0.31572 0.31797 0.36744 Eigenvalues --- 0.44295 0.51276 0.93173 1.02823 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.85788635D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.71589 0.11967 0.13057 0.03387 Iteration 1 RMS(Cart)= 0.00016717 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88462 -0.00002 -0.00003 -0.00002 -0.00005 2.88456 R2 2.87753 -0.00002 -0.00002 -0.00004 -0.00006 2.87747 R3 2.11632 0.00000 0.00001 0.00000 0.00001 2.11633 R4 2.11885 -0.00001 0.00000 -0.00001 -0.00001 2.11883 R5 2.88683 0.00001 -0.00002 0.00002 0.00000 2.88683 R6 2.11946 -0.00001 0.00001 -0.00005 -0.00004 2.11942 R7 2.88761 -0.00009 -0.00008 -0.00014 -0.00022 2.88738 R8 2.88461 -0.00002 -0.00003 -0.00002 -0.00005 2.88456 R9 2.88684 0.00001 -0.00002 0.00002 0.00000 2.88684 R10 2.11946 -0.00001 0.00001 -0.00005 -0.00004 2.11942 R11 2.88760 -0.00009 -0.00008 -0.00014 -0.00022 2.88738 R12 2.11632 0.00000 0.00001 0.00000 0.00001 2.11633 R13 2.11885 -0.00001 0.00000 -0.00001 -0.00001 2.11883 R14 2.11631 0.00001 0.00002 0.00001 0.00004 2.11635 R15 2.11665 0.00000 0.00002 -0.00001 0.00001 2.11666 R16 2.87915 -0.00002 -0.00001 -0.00008 -0.00008 2.87907 R17 2.11631 0.00001 0.00003 0.00001 0.00004 2.11635 R18 2.11665 0.00000 0.00002 -0.00001 0.00001 2.11666 R19 2.92124 -0.00002 0.00018 -0.00012 0.00006 2.92129 R20 2.85710 -0.00004 -0.00012 -0.00005 -0.00017 2.85693 R21 2.11974 -0.00002 -0.00003 0.00001 -0.00002 2.11972 R22 2.85711 -0.00005 -0.00013 -0.00005 -0.00017 2.85693 R23 2.11974 -0.00002 -0.00003 0.00001 -0.00002 2.11972 R24 2.30545 -0.00017 -0.00013 0.00001 -0.00012 2.30533 R25 2.64238 -0.00004 0.00004 -0.00007 -0.00002 2.64236 R26 2.30545 -0.00017 -0.00013 0.00001 -0.00012 2.30533 R27 2.64238 -0.00004 0.00005 -0.00007 -0.00002 2.64236 A1 1.92260 0.00000 0.00000 0.00000 -0.00001 1.92260 A2 1.90512 0.00000 0.00002 -0.00003 -0.00001 1.90511 A3 1.91016 0.00000 -0.00002 0.00002 0.00000 1.91016 A4 1.92530 0.00000 0.00002 0.00001 0.00003 1.92533 A5 1.92514 0.00000 0.00000 -0.00001 -0.00001 1.92513 A6 1.87478 0.00000 0.00000 0.00001 0.00001 1.87479 A7 1.90170 0.00002 0.00011 0.00008 0.00019 1.90189 A8 1.92009 0.00000 0.00000 0.00007 0.00007 1.92016 A9 1.91862 -0.00002 -0.00004 -0.00008 -0.00012 1.91850 A10 1.92767 0.00000 0.00005 0.00003 0.00008 1.92775 A11 1.88429 -0.00001 -0.00002 -0.00002 -0.00004 1.88425 A12 1.91113 0.00000 -0.00010 -0.00007 -0.00018 1.91095 A13 1.90170 0.00002 0.00011 0.00008 0.00019 1.90189 A14 1.92009 0.00000 0.00000 0.00007 0.00007 1.92016 A15 1.91863 -0.00002 -0.00004 -0.00009 -0.00013 1.91850 A16 1.92767 0.00000 0.00005 0.00003 0.00008 1.92775 A17 1.88429 -0.00001 -0.00002 -0.00001 -0.00004 1.88425 A18 1.91113 0.00000 -0.00010 -0.00007 -0.00018 1.91095 A19 1.92261 0.00000 0.00000 0.00000 -0.00001 1.92260 A20 1.92530 0.00000 0.00002 0.00001 0.00003 1.92533 A21 1.92514 0.00000 0.00000 -0.00001 -0.00001 1.92513 A22 1.90512 0.00000 0.00002 -0.00003 -0.00001 1.90511 A23 1.91017 0.00000 -0.00002 0.00002 -0.00001 1.91016 A24 1.87478 0.00000 0.00000 0.00001 0.00001 1.87479 A25 1.91380 0.00001 0.00007 -0.00003 0.00003 1.91384 A26 1.90279 0.00000 -0.00001 0.00001 0.00000 1.90279 A27 1.92203 0.00000 -0.00001 0.00000 -0.00001 1.92202 A28 1.87498 0.00000 -0.00002 0.00005 0.00003 1.87501 A29 1.92540 0.00000 -0.00002 -0.00002 -0.00004 1.92536 A30 1.92414 0.00000 -0.00002 0.00000 -0.00002 1.92412 A31 1.92202 0.00000 -0.00001 0.00000 -0.00001 1.92201 A32 1.91380 0.00001 0.00007 -0.00003 0.00004 1.91383 A33 1.90280 0.00000 0.00000 0.00001 0.00000 1.90280 A34 1.92540 0.00000 -0.00002 -0.00002 -0.00004 1.92536 A35 1.92414 0.00000 -0.00002 0.00000 -0.00002 1.92412 A36 1.87498 0.00000 -0.00002 0.00005 0.00003 1.87501 A37 1.91418 0.00001 -0.00003 0.00003 -0.00001 1.91417 A38 1.97481 0.00002 0.00021 -0.00007 0.00014 1.97495 A39 1.91708 -0.00003 -0.00020 -0.00011 -0.00031 1.91677 A40 1.81777 -0.00002 0.00001 -0.00009 -0.00008 1.81769 A41 1.94137 0.00001 -0.00026 0.00021 -0.00005 1.94133 A42 1.89712 0.00002 0.00028 0.00005 0.00032 1.89744 A43 1.91417 0.00001 -0.00003 0.00003 -0.00001 1.91417 A44 1.97480 0.00002 0.00021 -0.00006 0.00015 1.97495 A45 1.91708 -0.00003 -0.00020 -0.00011 -0.00031 1.91677 A46 1.81777 -0.00002 0.00001 -0.00009 -0.00008 1.81769 A47 1.94138 0.00001 -0.00026 0.00021 -0.00005 1.94133 A48 1.89713 0.00002 0.00028 0.00004 0.00031 1.89744 A49 2.32492 0.00001 0.00029 -0.00021 0.00009 2.32501 A50 1.93812 0.00006 -0.00006 0.00027 0.00021 1.93832 A51 2.02002 -0.00007 -0.00025 -0.00006 -0.00031 2.01971 A52 2.32492 0.00001 0.00030 -0.00021 0.00009 2.32501 A53 1.93812 0.00006 -0.00006 0.00027 0.00021 1.93833 A54 2.02002 -0.00007 -0.00025 -0.00006 -0.00030 2.01971 A55 1.91272 -0.00007 0.00008 -0.00035 -0.00027 1.91245 D1 -1.03136 0.00001 0.00006 0.00004 0.00010 -1.03126 D2 3.13622 -0.00001 -0.00008 -0.00009 -0.00016 3.13606 D3 1.03032 0.00000 0.00008 0.00001 0.00009 1.03041 D4 1.08507 0.00001 0.00009 0.00003 0.00012 1.08519 D5 -1.03053 -0.00001 -0.00005 -0.00010 -0.00014 -1.03068 D6 -3.13644 0.00000 0.00011 0.00000 0.00011 -3.13633 D7 3.13235 0.00001 0.00009 0.00004 0.00012 3.13248 D8 1.01675 -0.00001 -0.00005 -0.00009 -0.00014 1.01661 D9 -1.08915 0.00000 0.00010 0.00001 0.00011 -1.08904 D10 -0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00004 D11 2.10429 0.00000 0.00002 -0.00002 0.00000 2.10429 D12 -2.11058 0.00000 0.00003 0.00000 0.00002 -2.11056 D13 -2.10439 0.00000 -0.00004 0.00005 0.00001 -2.10438 D14 -0.00006 0.00000 -0.00001 0.00002 0.00001 -0.00005 D15 2.06826 0.00000 0.00000 0.00003 0.00003 2.06829 D16 2.11048 0.00000 -0.00004 0.00003 -0.00001 2.11046 D17 -2.06837 0.00000 -0.00001 0.00000 -0.00001 -2.06839 D18 -0.00006 0.00000 -0.00001 0.00002 0.00001 -0.00005 D19 -3.13034 -0.00001 -0.00004 -0.00010 -0.00014 -3.13048 D20 -1.08208 -0.00001 -0.00002 -0.00006 -0.00008 -1.08216 D21 1.03106 -0.00001 -0.00005 -0.00005 -0.00011 1.03095 D22 -1.01938 0.00001 0.00007 0.00005 0.00012 -1.01925 D23 1.02889 0.00001 0.00009 0.00009 0.00018 1.02907 D24 -3.14116 0.00001 0.00006 0.00010 0.00015 -3.14100 D25 1.06968 0.00000 -0.00004 -0.00003 -0.00007 1.06961 D26 3.11794 0.00000 -0.00002 0.00001 -0.00001 3.11793 D27 -1.05210 0.00000 -0.00006 0.00002 -0.00004 -1.05214 D28 -1.02521 -0.00001 -0.00005 -0.00003 -0.00008 -1.02530 D29 0.99585 -0.00002 0.00007 -0.00016 -0.00009 0.99576 D30 3.11924 0.00000 0.00043 -0.00024 0.00019 3.11943 D31 1.04720 0.00001 0.00005 0.00000 0.00005 1.04725 D32 3.06827 -0.00001 0.00017 -0.00013 0.00004 3.06831 D33 -1.09153 0.00001 0.00052 -0.00020 0.00032 -1.09121 D34 -3.13652 0.00000 0.00004 -0.00002 0.00002 -3.13650 D35 -1.11545 -0.00001 0.00016 -0.00015 0.00001 -1.11544 D36 1.00794 0.00001 0.00051 -0.00022 0.00029 1.00823 D37 1.03142 -0.00001 -0.00005 -0.00005 -0.00011 1.03131 D38 -1.08500 -0.00001 -0.00008 -0.00005 -0.00013 -1.08513 D39 -3.13229 -0.00001 -0.00008 -0.00006 -0.00013 -3.13242 D40 -3.13617 0.00001 0.00009 0.00007 0.00016 -3.13601 D41 1.03060 0.00001 0.00006 0.00008 0.00014 1.03073 D42 -1.01669 0.00001 0.00006 0.00007 0.00013 -1.01655 D43 -1.03025 0.00000 -0.00007 -0.00003 -0.00010 -1.03035 D44 3.13651 0.00000 -0.00010 -0.00003 -0.00012 3.13639 D45 1.08922 0.00000 -0.00009 -0.00003 -0.00012 1.08910 D46 -1.03101 0.00001 0.00006 0.00004 0.00010 -1.03090 D47 3.13041 0.00001 0.00005 0.00008 0.00013 3.13054 D48 1.08214 0.00001 0.00003 0.00004 0.00007 1.08221 D49 3.14121 -0.00001 -0.00005 -0.00011 -0.00016 3.14106 D50 1.01944 -0.00001 -0.00006 -0.00007 -0.00013 1.01931 D51 -1.02882 -0.00001 -0.00008 -0.00011 -0.00019 -1.02901 D52 1.05217 0.00000 0.00007 -0.00003 0.00003 1.05220 D53 -1.06961 0.00000 0.00005 0.00001 0.00006 -1.06955 D54 -3.11787 0.00000 0.00003 -0.00003 0.00000 -3.11787 D55 1.02524 0.00001 0.00006 0.00005 0.00010 1.02534 D56 -0.99584 0.00002 -0.00007 0.00019 0.00012 -0.99572 D57 -3.11922 0.00000 -0.00042 0.00025 -0.00017 -3.11939 D58 -1.04717 -0.00001 -0.00004 0.00001 -0.00003 -1.04720 D59 -3.06825 0.00001 -0.00016 0.00015 -0.00001 -3.06826 D60 1.09155 -0.00001 -0.00052 0.00022 -0.00030 1.09126 D61 3.13655 0.00000 -0.00003 0.00003 0.00000 3.13654 D62 1.11547 0.00001 -0.00015 0.00016 0.00001 1.11548 D63 -1.00791 -0.00001 -0.00051 0.00023 -0.00027 -1.00819 D64 -0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00005 D65 2.11480 0.00000 0.00006 -0.00004 0.00002 2.11483 D66 -2.10038 0.00000 0.00002 0.00000 0.00002 -2.10036 D67 -2.11491 0.00000 -0.00008 0.00006 -0.00001 -2.11492 D68 -0.00006 0.00000 -0.00001 0.00002 0.00001 -0.00005 D69 2.06795 0.00000 -0.00005 0.00006 0.00001 2.06795 D70 2.10027 0.00000 -0.00003 0.00002 -0.00001 2.10026 D71 -2.06806 0.00000 0.00003 -0.00003 0.00001 -2.06806 D72 -0.00006 0.00000 -0.00001 0.00002 0.00001 -0.00005 D73 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 D74 -2.11847 -0.00001 -0.00024 0.00010 -0.00014 -2.11861 D75 2.12421 -0.00003 -0.00045 0.00001 -0.00044 2.12376 D76 2.11843 0.00001 0.00023 -0.00013 0.00010 2.11853 D77 -0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00004 D78 -2.04052 -0.00002 -0.00021 -0.00012 -0.00033 -2.04085 D79 -2.12426 0.00003 0.00044 -0.00003 0.00042 -2.12384 D80 2.04049 0.00002 0.00020 0.00008 0.00029 2.04077 D81 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00004 D82 -1.06880 -0.00001 -0.00026 -0.00025 -0.00051 -1.06931 D83 2.09117 0.00001 0.00027 -0.00007 0.00020 2.09137 D84 3.13677 -0.00001 -0.00034 -0.00018 -0.00052 3.13625 D85 0.01355 0.00001 0.00020 -0.00001 0.00018 0.01374 D86 1.06576 -0.00002 -0.00018 -0.00040 -0.00058 1.06518 D87 -2.05746 0.00000 0.00036 -0.00023 0.00013 -2.05733 D88 1.06888 0.00001 0.00027 0.00014 0.00041 1.06929 D89 -2.09114 -0.00001 -0.00027 0.00011 -0.00016 -2.09130 D90 -3.13670 0.00001 0.00034 0.00009 0.00043 -3.13627 D91 -0.01353 -0.00001 -0.00019 0.00005 -0.00014 -0.01367 D92 -1.06568 0.00002 0.00018 0.00030 0.00048 -1.06520 D93 2.05749 0.00000 -0.00035 0.00026 -0.00009 2.05740 D94 -0.02278 -0.00001 -0.00033 0.00005 -0.00028 -0.02306 D95 3.13368 0.00001 0.00010 0.00019 0.00029 3.13397 D96 0.02277 0.00001 0.00032 -0.00007 0.00026 0.02303 D97 -3.13372 0.00000 -0.00010 -0.00010 -0.00020 -3.13392 D98 0.86963 0.00001 0.00012 -0.00020 -0.00008 0.86955 D99 -0.86959 -0.00001 -0.00012 0.00019 0.00008 -0.86951 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000854 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-1.952695D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5265 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5227 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1199 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1212 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5276 -DE/DX = 0.0 ! ! R6 R(2,16) 1.1216 -DE/DX = 0.0 ! ! R7 R(2,18) 1.5281 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.5265 -DE/DX = 0.0 ! ! R9 R(3,12) 1.5276 -DE/DX = 0.0 ! ! R10 R(3,15) 1.1216 -DE/DX = 0.0 ! ! R11 R(3,17) 1.5281 -DE/DX = -0.0001 ! ! R12 R(4,7) 1.1199 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1212 -DE/DX = 0.0 ! ! R14 R(9,10) 1.1199 -DE/DX = 0.0 ! ! R15 R(9,11) 1.1201 -DE/DX = 0.0 ! ! R16 R(9,12) 1.5236 -DE/DX = 0.0 ! ! R17 R(12,13) 1.1199 -DE/DX = 0.0 ! ! R18 R(12,14) 1.1201 -DE/DX = 0.0 ! ! R19 R(17,18) 1.5459 -DE/DX = 0.0 ! ! R20 R(17,19) 1.5119 -DE/DX = 0.0 ! ! R21 R(17,24) 1.1217 -DE/DX = 0.0 ! ! R22 R(18,20) 1.5119 -DE/DX = 0.0 ! ! R23 R(18,25) 1.1217 -DE/DX = 0.0 ! ! R24 R(19,21) 1.22 -DE/DX = -0.0002 ! ! R25 R(19,23) 1.3983 -DE/DX = 0.0 ! ! R26 R(20,22) 1.22 -DE/DX = -0.0002 ! ! R27 R(20,23) 1.3983 -DE/DX = 0.0 ! ! A1 A(2,1,4) 110.157 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.1556 -DE/DX = 0.0 ! ! A3 A(2,1,6) 109.4443 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.3116 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.3024 -DE/DX = 0.0 ! ! A6 A(5,1,6) 107.4169 -DE/DX = 0.0 ! ! A7 A(1,2,9) 108.9596 -DE/DX = 0.0 ! ! A8 A(1,2,16) 110.013 -DE/DX = 0.0 ! ! A9 A(1,2,18) 109.9289 -DE/DX = 0.0 ! ! A10 A(9,2,16) 110.4473 -DE/DX = 0.0 ! ! A11 A(9,2,18) 107.9621 -DE/DX = 0.0 ! ! A12 A(16,2,18) 109.4995 -DE/DX = 0.0 ! ! A13 A(4,3,12) 108.9596 -DE/DX = 0.0 ! ! A14 A(4,3,15) 110.013 -DE/DX = 0.0 ! ! A15 A(4,3,17) 109.9294 -DE/DX = 0.0 ! ! A16 A(12,3,15) 110.4473 -DE/DX = 0.0 ! ! A17 A(12,3,17) 107.9616 -DE/DX = 0.0 ! ! A18 A(15,3,17) 109.4995 -DE/DX = 0.0 ! ! A19 A(1,4,3) 110.1572 -DE/DX = 0.0 ! ! A20 A(1,4,7) 110.3115 -DE/DX = 0.0 ! ! A21 A(1,4,8) 110.3025 -DE/DX = 0.0 ! ! A22 A(3,4,7) 109.1551 -DE/DX = 0.0 ! ! A23 A(3,4,8) 109.4446 -DE/DX = 0.0 ! ! A24 A(7,4,8) 107.417 -DE/DX = 0.0 ! ! A25 A(2,9,10) 109.6528 -DE/DX = 0.0 ! ! A26 A(2,9,11) 109.0218 -DE/DX = 0.0 ! ! A27 A(2,9,12) 110.1239 -DE/DX = 0.0 ! ! A28 A(10,9,11) 107.4285 -DE/DX = 0.0 ! ! A29 A(10,9,12) 110.3173 -DE/DX = 0.0 ! ! A30 A(11,9,12) 110.245 -DE/DX = 0.0 ! ! A31 A(3,12,9) 110.1238 -DE/DX = 0.0 ! ! A32 A(3,12,13) 109.6524 -DE/DX = 0.0 ! ! A33 A(3,12,14) 109.0223 -DE/DX = 0.0 ! ! A34 A(9,12,13) 110.3172 -DE/DX = 0.0 ! ! A35 A(9,12,14) 110.2452 -DE/DX = 0.0 ! ! A36 A(13,12,14) 107.4284 -DE/DX = 0.0 ! ! A37 A(3,17,18) 109.6742 -DE/DX = 0.0 ! ! A38 A(3,17,19) 113.1482 -DE/DX = 0.0 ! ! A39 A(3,17,24) 109.8406 -DE/DX = 0.0 ! ! A40 A(18,17,19) 104.1504 -DE/DX = 0.0 ! ! A41 A(18,17,24) 111.2326 -DE/DX = 0.0 ! ! A42 A(19,17,24) 108.6968 -DE/DX = 0.0 ! ! A43 A(2,18,17) 109.6741 -DE/DX = 0.0 ! ! A44 A(2,18,20) 113.1476 -DE/DX = 0.0 ! ! A45 A(2,18,25) 109.8406 -DE/DX = 0.0 ! ! A46 A(17,18,20) 104.1504 -DE/DX = 0.0 ! ! A47 A(17,18,25) 111.2328 -DE/DX = 0.0 ! ! A48 A(20,18,25) 108.6973 -DE/DX = 0.0 ! ! A49 A(17,19,21) 133.2083 -DE/DX = 0.0 ! ! A50 A(17,19,23) 111.0459 -DE/DX = 0.0001 ! ! A51 A(21,19,23) 115.7386 -DE/DX = -0.0001 ! ! A52 A(18,20,22) 133.2084 -DE/DX = 0.0 ! ! A53 A(18,20,23) 111.0458 -DE/DX = 0.0001 ! ! A54 A(22,20,23) 115.7385 -DE/DX = -0.0001 ! ! A55 A(19,23,20) 109.591 -DE/DX = -0.0001 ! ! D1 D(4,1,2,9) -59.0926 -DE/DX = 0.0 ! ! D2 D(4,1,2,16) 179.6923 -DE/DX = 0.0 ! ! D3 D(4,1,2,18) 59.0328 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 62.1698 -DE/DX = 0.0 ! ! D5 D(5,1,2,16) -59.0452 -DE/DX = 0.0 ! ! D6 D(5,1,2,18) -179.7047 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 179.4706 -DE/DX = 0.0 ! ! D8 D(6,1,2,16) 58.2556 -DE/DX = 0.0 ! ! D9 D(6,1,2,18) -62.4039 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0027 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 120.5667 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -120.9274 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -120.5727 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -0.0033 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 118.5026 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 120.9215 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -118.5091 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) -0.0033 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -179.3554 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) -61.9986 -DE/DX = 0.0 ! ! D21 D(1,2,9,12) 59.0755 -DE/DX = 0.0 ! ! D22 D(16,2,9,10) -58.4059 -DE/DX = 0.0 ! ! D23 D(16,2,9,11) 58.9509 -DE/DX = 0.0 ! ! D24 D(16,2,9,12) -179.975 -DE/DX = 0.0 ! ! D25 D(18,2,9,10) 61.288 -DE/DX = 0.0 ! ! D26 D(18,2,9,11) 178.6449 -DE/DX = 0.0 ! ! D27 D(18,2,9,12) -60.2811 -DE/DX = 0.0 ! ! D28 D(1,2,18,17) -58.7404 -DE/DX = 0.0 ! ! D29 D(1,2,18,20) 57.0583 -DE/DX = 0.0 ! ! D30 D(1,2,18,25) 178.7194 -DE/DX = 0.0 ! ! D31 D(9,2,18,17) 60.0 -DE/DX = 0.0 ! ! D32 D(9,2,18,20) 175.7987 -DE/DX = 0.0 ! ! D33 D(9,2,18,25) -62.5401 -DE/DX = 0.0 ! ! D34 D(16,2,18,17) -179.7092 -DE/DX = 0.0 ! ! D35 D(16,2,18,20) -63.9105 -DE/DX = 0.0 ! ! D36 D(16,2,18,25) 57.7507 -DE/DX = 0.0 ! ! D37 D(12,3,4,1) 59.0959 -DE/DX = 0.0 ! ! D38 D(12,3,4,7) -62.1662 -DE/DX = 0.0 ! ! D39 D(12,3,4,8) -179.467 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -179.6891 -DE/DX = 0.0 ! ! D41 D(15,3,4,7) 59.0488 -DE/DX = 0.0 ! ! D42 D(15,3,4,8) -58.252 -DE/DX = 0.0 ! ! D43 D(17,3,4,1) -59.0293 -DE/DX = 0.0 ! ! D44 D(17,3,4,7) 179.7087 -DE/DX = 0.0 ! ! D45 D(17,3,4,8) 62.4079 -DE/DX = 0.0 ! ! D46 D(4,3,12,9) -59.0722 -DE/DX = 0.0 ! ! D47 D(4,3,12,13) 179.3591 -DE/DX = 0.0 ! ! D48 D(4,3,12,14) 62.0023 -DE/DX = 0.0 ! ! D49 D(15,3,12,9) 179.9783 -DE/DX = 0.0 ! ! D50 D(15,3,12,13) 58.4097 -DE/DX = 0.0 ! ! D51 D(15,3,12,14) -58.9472 -DE/DX = 0.0 ! ! D52 D(17,3,12,9) 60.2846 -DE/DX = 0.0 ! ! D53 D(17,3,12,13) -61.284 -DE/DX = 0.0 ! ! D54 D(17,3,12,14) -178.6409 -DE/DX = 0.0 ! ! D55 D(4,3,17,18) 58.7419 -DE/DX = 0.0 ! ! D56 D(4,3,17,19) -57.0573 -DE/DX = 0.0 ! ! D57 D(4,3,17,24) -178.7182 -DE/DX = 0.0 ! ! D58 D(12,3,17,18) -59.9986 -DE/DX = 0.0 ! ! D59 D(12,3,17,19) -175.7977 -DE/DX = 0.0 ! ! D60 D(12,3,17,24) 62.5414 -DE/DX = 0.0 ! ! D61 D(15,3,17,18) 179.7109 -DE/DX = 0.0 ! ! D62 D(15,3,17,19) 63.9117 -DE/DX = 0.0 ! ! D63 D(15,3,17,24) -57.7492 -DE/DX = 0.0 ! ! D64 D(2,9,12,3) -0.0027 -DE/DX = 0.0 ! ! D65 D(2,9,12,13) 121.1694 -DE/DX = 0.0 ! ! D66 D(2,9,12,14) -120.3427 -DE/DX = 0.0 ! ! D67 D(10,9,12,3) -121.1754 -DE/DX = 0.0 ! ! D68 D(10,9,12,13) -0.0033 -DE/DX = 0.0 ! ! D69 D(10,9,12,14) 118.4846 -DE/DX = 0.0 ! ! D70 D(11,9,12,3) 120.3366 -DE/DX = 0.0 ! ! D71 D(11,9,12,13) -118.4913 -DE/DX = 0.0 ! ! D72 D(11,9,12,14) -0.0033 -DE/DX = 0.0 ! ! D73 D(3,17,18,2) -0.0015 -DE/DX = 0.0 ! ! D74 D(3,17,18,20) -121.3793 -DE/DX = 0.0 ! ! D75 D(3,17,18,25) 121.708 -DE/DX = 0.0 ! ! D76 D(19,17,18,2) 121.377 -DE/DX = 0.0 ! ! D77 D(19,17,18,20) -0.0007 -DE/DX = 0.0 ! ! D78 D(19,17,18,25) -116.9134 -DE/DX = 0.0 ! ! D79 D(24,17,18,2) -121.711 -DE/DX = 0.0 ! ! D80 D(24,17,18,20) 116.9113 -DE/DX = 0.0 ! ! D81 D(24,17,18,25) -0.0014 -DE/DX = 0.0 ! ! D82 D(3,17,19,21) -61.2378 -DE/DX = 0.0 ! ! D83 D(3,17,19,23) 119.8149 -DE/DX = 0.0 ! ! D84 D(18,17,19,21) 179.7238 -DE/DX = 0.0 ! ! D85 D(18,17,19,23) 0.7765 -DE/DX = 0.0 ! ! D86 D(24,17,19,21) 61.0635 -DE/DX = 0.0 ! ! D87 D(24,17,19,23) -117.8838 -DE/DX = 0.0 ! ! D88 D(2,18,20,22) 61.2421 -DE/DX = 0.0 ! ! D89 D(2,18,20,23) -119.8132 -DE/DX = 0.0 ! ! D90 D(17,18,20,22) -179.7199 -DE/DX = 0.0 ! ! D91 D(17,18,20,23) -0.7753 -DE/DX = 0.0 ! ! D92 D(25,18,20,22) -61.0591 -DE/DX = 0.0 ! ! D93 D(25,18,20,23) 117.8855 -DE/DX = 0.0 ! ! D94 D(17,19,23,20) -1.3054 -DE/DX = 0.0 ! ! D95 D(21,19,23,20) 179.5464 -DE/DX = 0.0 ! ! D96 D(18,20,23,19) 1.3049 -DE/DX = 0.0 ! ! D97 D(22,20,23,19) -179.549 -DE/DX = 0.0 ! ! D98 D(23,21,24,17) 49.826 -DE/DX = 0.0 ! ! D99 D(23,22,25,18) -49.8239 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.970841 0.761321 1.441502 2 6 0 1.052660 1.287414 0.010890 3 6 0 1.052796 -1.287342 0.010756 4 6 0 0.970961 -0.761404 1.441424 5 1 0 1.843109 1.150108 2.026466 6 1 0 0.039309 1.150267 1.929519 7 1 0 1.843326 -1.150111 2.026299 8 1 0 0.039519 -1.150549 1.929454 9 6 0 2.331513 0.761926 -0.638804 10 1 0 2.409179 1.150861 -1.686126 11 1 0 3.215536 1.149509 -0.070583 12 6 0 2.331576 -0.761653 -0.638920 13 1 0 2.409214 -1.150421 -1.686306 14 1 0 3.215662 -1.149252 -0.070809 15 1 0 1.047015 -2.408894 0.013185 16 1 0 1.046762 2.408965 0.013433 17 6 0 -0.134524 -0.772911 -0.802006 18 6 0 -0.134593 0.772942 -0.801946 19 6 0 -1.471425 -1.142609 -0.200423 20 6 0 -1.471536 1.142473 -0.200350 21 8 0 -2.013491 -2.209062 0.038780 22 8 0 -2.013726 2.208858 0.038875 23 8 0 -2.213668 -0.000114 0.114205 24 1 0 -0.085529 -1.179103 -1.846448 25 1 0 -0.085609 1.179224 -1.846353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526473 0.000000 3 C 2.500153 2.574755 0.000000 4 C 1.522724 2.500151 1.526472 0.000000 5 H 1.119907 2.169380 3.260191 2.181008 0.000000 6 H 1.121246 2.174127 3.263547 2.181903 1.806404 7 H 2.181006 3.260146 2.169374 1.119908 2.300219 8 H 2.181903 3.263588 2.174130 1.121245 2.924957 9 C 2.485780 1.527647 2.501309 2.915302 2.737314 10 H 3.464479 2.176845 3.265581 3.937868 3.755499 11 H 2.734181 2.168798 3.259187 3.312985 2.506225 12 C 2.915339 2.501311 1.527648 2.485780 3.316280 13 H 3.937875 3.265540 2.176842 3.464477 4.404269 14 H 3.313094 3.259232 2.168804 2.734220 3.401400 15 H 3.477952 3.696313 1.121570 2.181713 4.165761 16 H 2.181714 1.121570 3.696313 3.477951 2.504234 17 C 2.934114 2.512995 1.528054 2.501042 3.950859 18 C 2.501035 1.528055 2.512995 2.934140 3.471811 19 C 3.505071 3.510081 2.537171 2.967529 4.604533 20 C 2.967517 2.537163 3.510102 3.505133 3.993199 21 O 4.438134 4.650527 3.201948 3.601399 5.487102 22 O 3.601440 3.201963 4.650566 4.438238 4.466167 23 O 3.533072 3.512450 3.512470 3.533120 4.630032 24 H 3.961285 3.290727 2.180988 3.478613 4.913689 25 H 3.478608 2.180989 3.290709 3.961294 4.326607 6 7 8 9 10 6 H 0.000000 7 H 2.924993 0.000000 8 H 2.300816 1.806405 0.000000 9 C 3.464288 3.316171 3.937861 0.000000 10 H 4.323098 4.404176 4.897367 1.119905 0.000000 11 H 3.753508 3.401195 4.401988 1.120085 1.805601 12 C 3.937868 2.737276 3.464291 1.523580 2.181829 13 H 4.897327 3.755485 4.323098 2.181828 2.301283 14 H 4.402081 2.506226 3.753523 2.181041 2.924070 15 H 4.165985 2.504251 2.504110 3.482690 4.173129 16 H 2.504130 4.165713 4.166031 2.188318 2.515454 17 C 3.345155 3.471813 2.762929 2.909244 3.309530 18 C 2.762882 3.950856 3.345247 2.471521 2.719444 19 C 3.475090 3.993235 2.611397 4.275719 4.746200 20 C 2.611332 4.604587 3.475242 3.847108 4.155424 21 O 4.367376 4.466167 2.984954 5.307067 5.815875 22 O 2.984979 5.487202 4.367576 4.629683 4.863855 23 O 3.113623 4.630097 3.113757 4.669733 5.092804 24 H 4.438409 4.326603 3.778081 3.326875 3.417310 25 H 3.778049 4.913657 4.438493 2.734006 2.500089 11 12 13 14 15 11 H 0.000000 12 C 2.181039 0.000000 13 H 2.924106 1.119905 0.000000 14 H 2.298761 1.120085 1.805600 0.000000 15 H 4.167941 2.188319 2.515474 2.509339 0.000000 16 H 2.509356 3.482691 4.173083 4.167989 4.817859 17 C 3.931104 2.471513 2.719394 3.449642 2.176468 18 C 3.449646 2.909218 3.309437 3.931107 3.490661 19 C 5.219029 3.847106 4.155391 4.688884 2.826950 20 C 4.688872 4.275711 4.746119 5.219062 4.359003 21 O 6.215680 4.629674 4.863842 5.336595 3.067130 22 O 5.336608 5.307071 5.815790 6.215741 5.540075 23 O 5.552660 4.669731 5.092749 5.552691 4.055180 24 H 4.412841 2.734006 2.500042 3.748553 2.500656 25 H 3.748573 3.326813 3.417163 4.412793 4.197059 16 17 18 19 20 16 H 0.000000 17 C 3.490660 0.000000 18 C 2.176468 1.545853 0.000000 19 C 4.358977 1.511914 2.412112 0.000000 20 C 2.826928 2.412113 1.511915 2.285082 0.000000 21 O 5.540033 2.509974 3.623455 1.219990 3.403482 22 O 3.067128 3.623456 2.509976 3.403481 1.219990 23 O 4.055147 2.399896 2.399896 1.398288 1.398289 24 H 4.197079 1.121718 2.214469 2.152078 3.165497 25 H 2.500666 2.214471 1.121718 3.165514 2.152085 21 22 23 24 25 21 O 0.000000 22 O 4.417920 0.000000 23 O 2.219282 2.219281 0.000000 24 H 2.886510 4.330204 3.124604 0.000000 25 H 4.330235 2.886498 3.124622 2.358326 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -0.970868 -0.761296 1.441508 2 6 0 -1.052707 -1.287386 0.010897 3 6 0 -1.052749 1.287370 0.010763 4 6 0 -0.970933 0.761429 1.441431 5 1 0 -1.843151 -1.150052 2.026472 6 1 0 -0.039350 -1.150276 1.929526 7 1 0 -1.843284 1.150168 2.026306 8 1 0 -0.039477 1.150540 1.929461 9 6 0 -2.331541 -0.761852 -0.638797 10 1 0 -2.409221 -1.150784 -1.686120 11 1 0 -3.215577 -1.149403 -0.070576 12 6 0 -2.331548 0.761728 -0.638913 13 1 0 -2.409172 1.150499 -1.686300 14 1 0 -3.215620 1.149359 -0.070802 15 1 0 -1.046927 2.408922 0.013192 16 1 0 -1.046849 -2.408937 0.013440 17 6 0 0.134552 0.772895 -0.802000 18 6 0 0.134565 -0.772957 -0.801939 19 6 0 1.471467 1.142545 -0.200416 20 6 0 1.471494 -1.142537 -0.200344 21 8 0 2.013572 2.208979 0.038787 22 8 0 2.013646 -2.208942 0.038882 23 8 0 2.213669 0.000023 0.114212 24 1 0 0.085572 1.179089 -1.846442 25 1 0 0.085566 -1.179237 -1.846346 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2658032 0.8639802 0.6522931 ********************************************************************** 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) (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) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.58981 -1.47916 -1.45222 -1.37223 -1.21937 Alpha occ. eigenvalues -- -1.21609 -1.18068 -0.97937 -0.89437 -0.88142 Alpha occ. eigenvalues -- -0.86176 -0.79408 -0.69671 -0.68827 -0.66767 Alpha occ. eigenvalues -- -0.64995 -0.63242 -0.60183 -0.59650 -0.56614 Alpha occ. eigenvalues -- -0.55832 -0.55252 -0.52155 -0.50587 -0.50414 Alpha occ. eigenvalues -- -0.50235 -0.50105 -0.49353 -0.46448 -0.45840 Alpha occ. eigenvalues -- -0.43566 -0.43076 -0.42247 -0.42184 -0.41621 Alpha virt. eigenvalues -- 0.01035 0.03638 0.05644 0.07853 0.09183 Alpha virt. eigenvalues -- 0.09248 0.09965 0.11524 0.11942 0.12452 Alpha virt. eigenvalues -- 0.12495 0.12605 0.12767 0.13351 0.13878 Alpha virt. eigenvalues -- 0.14135 0.14442 0.14753 0.15010 0.16005 Alpha virt. eigenvalues -- 0.16282 0.16644 0.16806 0.16938 0.17114 Alpha virt. eigenvalues -- 0.17206 0.18990 0.22153 0.22566 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.164437 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.088534 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.088532 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.164437 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.905583 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.904966 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 O 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 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.905584 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.904964 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.156003 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.915148 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.906698 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156003 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 O 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 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.915149 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.906698 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.884854 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.884854 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.136416 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136416 19 C 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 O 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 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.695234 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.695235 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.256291 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.256291 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.248950 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861362 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 C 0.000000 19 C 0.000000 20 C 0.000000 21 O 0.000000 22 O 0.000000 23 O 0.000000 24 H 0.000000 25 H 0.861361 Mulliken atomic charges: 1 1 C -0.164437 2 C -0.088534 3 C -0.088532 4 C -0.164437 5 H 0.094417 6 H 0.095034 7 H 0.094416 8 H 0.095036 9 C -0.156003 10 H 0.084852 11 H 0.093302 12 C -0.156003 13 H 0.084851 14 H 0.093302 15 H 0.115146 16 H 0.115146 17 C -0.136416 18 C -0.136416 19 C 0.304766 20 C 0.304765 21 O -0.256291 22 O -0.256291 23 O -0.248950 24 H 0.138638 25 H 0.138639 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025014 2 C 0.026612 3 C 0.026614 4 C 0.025015 9 C 0.022151 12 C 0.022150 17 C 0.002222 18 C 0.002223 19 C 0.304766 20 C 0.304765 21 O -0.256291 22 O -0.256291 23 O -0.248950 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2521 Y= -0.0001 Z= -1.6484 Tot= 5.5047 N-N= 4.964168019845D+02 E-N=-8.918118858678D+02 KE=-4.903110427623D+01 1|1|UNPC-CHWS-132|FOpt|RAM1|ZDO|C10H12O3|CK1510|15-Mar-2013|0||# opt a m1 geom=connectivity||Title Card Required||0,1|C,0.9708406781,0.761320 5711,1.4415015541|C,1.052660198,1.2874138755,0.0108897776|C,1.05279582 04,-1.2873416041,0.010756359|C,0.9709609298,-0.761403909,1.4414240144| H,1.8431094818,1.1501084735,2.0264656256|H,0.0393086812,1.1502671177,1 .9295188726|H,1.8433263735,-1.1501108299,2.0262990032|H,0.039519349,-1 .1505488685,1.929454236|C,2.3315133495,0.7619264944,-0.6388041927|H,2. 4091794033,1.1508612496,-1.6861264213|H,3.2155356328,1.1495093887,-0.0 705827439|C,2.3315764883,-0.7616532097,-0.638919545|H,2.4092139728,-1. 1504212706,-1.686306397|H,3.2156621551,-1.1492518984,-0.0708087616|H,1 .0470152971,-2.408893822,0.0131853728|H,1.0467615113,2.4089651437,0.01 34330732|C,-0.1345237114,-0.7729107042,-0.8020064868|C,-0.1345927857,0 .7729419221,-0.801946032|C,-1.4714250772,-1.1426089119,-0.2004228801|C ,-1.4715355309,1.1424733882,-0.2003503105|O,-2.0134910135,-2.209062146 8,0.0387800729|O,-2.013726371,2.2088582218,0.0388751223|O,-2.213668173 4,-0.0001139419,0.1142051728|H,-0.0855292632,-1.1791027644,-1.84644839 05|H,-0.0856087858,1.1792235452,-1.8463530353||Version=EM64W-G09RevC.0 1|State=1-A|HF=-0.2138727|RMSD=2.798e-009|RMSF=3.892e-005|Dipole=2.066 3326,0.0001185,-0.6485221|PG=C01 [X(C10H12O3)]||@ A people that values its privileges above its principles soon loses both. -- Dwight D. Eisenhower Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 16:28:31 2013.