Entering Link 1 = C:\G09W\l1.exe PID= 3956. 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 12-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=H:\3rdyearlabsmod3\Diels_Alder\Exo\Exo_TS_DFT_6_31G_opt_freq.chk ----------------------------------------- # opt=(calcfc,ts,noeigen) rb3lyp/6-31g(d) ----------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------------- Exo TS DFT 6-31G optimisation frequency --------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.4383 1.14417 -0.205 C -1.43737 -1.14485 -0.20523 O -1.96726 -0.00061 0.39259 O -1.81607 -2.23968 0.07205 O -1.81781 2.23861 0.07254 C 0.94222 -0.78031 1.44103 C 0.94051 0.77846 1.44198 H -0.0093 -1.18002 1.75581 H 1.67127 -1.12466 2.16673 H -0.01202 1.17562 1.75685 H 1.66845 1.12347 2.16848 C 2.29715 0.70054 -0.65402 H 2.85114 1.22803 -1.40669 C 2.29819 -0.69709 -0.65514 H 2.8529 -1.2225 -1.40873 C 1.37141 1.36319 0.10814 H 1.24083 2.42319 -0.00501 C 1.37365 -1.36241 0.10614 H 1.2448 -2.42242 -0.00868 C -0.38616 0.6867 -1.14219 H -0.07642 1.32083 -1.93757 C -0.38575 -0.68641 -1.14246 H -0.07594 -1.32008 -1.93812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3955 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.1912 calculate D2E/DX2 analytically ! ! R3 R(1,7) 2.9163 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.4257 calculate D2E/DX2 analytically ! ! R5 R(1,16) 2.8356 calculate D2E/DX2 analytically ! ! R6 R(1,20) 1.4814 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.3955 calculate D2E/DX2 analytically ! ! R8 R(2,4) 1.1912 calculate D2E/DX2 analytically ! ! R9 R(2,6) 2.9164 calculate D2E/DX2 analytically ! ! R10 R(2,8) 2.4262 calculate D2E/DX2 analytically ! ! R11 R(2,18) 2.8366 calculate D2E/DX2 analytically ! ! R12 R(2,22) 1.4814 calculate D2E/DX2 analytically ! ! R13 R(3,8) 2.6614 calculate D2E/DX2 analytically ! ! R14 R(3,10) 2.6585 calculate D2E/DX2 analytically ! ! R15 R(4,8) 2.6874 calculate D2E/DX2 analytically ! ! R16 R(5,10) 2.6884 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.5588 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.079 calculate D2E/DX2 analytically ! ! R19 R(6,9) 1.0848 calculate D2E/DX2 analytically ! ! R20 R(6,18) 1.5188 calculate D2E/DX2 analytically ! ! R21 R(6,22) 2.9063 calculate D2E/DX2 analytically ! ! R22 R(7,10) 1.079 calculate D2E/DX2 analytically ! ! R23 R(7,11) 1.0848 calculate D2E/DX2 analytically ! ! R24 R(7,16) 1.5188 calculate D2E/DX2 analytically ! ! R25 R(7,20) 2.9063 calculate D2E/DX2 analytically ! ! R26 R(12,13) 1.0731 calculate D2E/DX2 analytically ! ! R27 R(12,14) 1.3976 calculate D2E/DX2 analytically ! ! R28 R(12,16) 1.37 calculate D2E/DX2 analytically ! ! R29 R(12,20) 2.7274 calculate D2E/DX2 analytically ! ! R30 R(12,21) 2.7688 calculate D2E/DX2 analytically ! ! R31 R(14,15) 1.0731 calculate D2E/DX2 analytically ! ! R32 R(14,18) 1.37 calculate D2E/DX2 analytically ! ! R33 R(14,22) 2.7278 calculate D2E/DX2 analytically ! ! R34 R(14,23) 2.7696 calculate D2E/DX2 analytically ! ! R35 R(16,17) 1.074 calculate D2E/DX2 analytically ! ! R36 R(16,20) 2.2605 calculate D2E/DX2 analytically ! ! R37 R(16,21) 2.5066 calculate D2E/DX2 analytically ! ! R38 R(17,20) 2.6374 calculate D2E/DX2 analytically ! ! R39 R(18,19) 1.074 calculate D2E/DX2 analytically ! ! R40 R(18,22) 2.2609 calculate D2E/DX2 analytically ! ! R41 R(18,23) 2.5064 calculate D2E/DX2 analytically ! ! R42 R(19,22) 2.6378 calculate D2E/DX2 analytically ! ! R43 R(20,21) 1.0633 calculate D2E/DX2 analytically ! ! R44 R(20,22) 1.3731 calculate D2E/DX2 analytically ! ! R45 R(22,23) 1.0633 calculate D2E/DX2 analytically ! ! A1 A(3,1,5) 122.2206 calculate D2E/DX2 analytically ! ! A2 A(3,1,7) 87.964 calculate D2E/DX2 analytically ! ! A3 A(3,1,16) 113.0579 calculate D2E/DX2 analytically ! ! A4 A(3,1,20) 106.6662 calculate D2E/DX2 analytically ! ! A5 A(5,1,7) 104.0941 calculate D2E/DX2 analytically ! ! A6 A(5,1,16) 102.6504 calculate D2E/DX2 analytically ! ! A7 A(5,1,20) 131.1031 calculate D2E/DX2 analytically ! ! A8 A(10,1,16) 47.706 calculate D2E/DX2 analytically ! ! A9 A(10,1,20) 95.6273 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 122.2205 calculate D2E/DX2 analytically ! ! A11 A(3,2,6) 88.0236 calculate D2E/DX2 analytically ! ! A12 A(3,2,18) 113.0886 calculate D2E/DX2 analytically ! ! A13 A(3,2,22) 106.6687 calculate D2E/DX2 analytically ! ! A14 A(4,2,6) 104.0573 calculate D2E/DX2 analytically ! ! A15 A(4,2,18) 102.6511 calculate D2E/DX2 analytically ! ! A16 A(4,2,22) 131.1009 calculate D2E/DX2 analytically ! ! A17 A(8,2,18) 47.6896 calculate D2E/DX2 analytically ! ! A18 A(8,2,22) 95.6251 calculate D2E/DX2 analytically ! ! A19 A(1,3,2) 110.1971 calculate D2E/DX2 analytically ! ! A20 A(1,3,8) 107.6993 calculate D2E/DX2 analytically ! ! A21 A(2,3,10) 107.6584 calculate D2E/DX2 analytically ! ! A22 A(8,3,10) 52.565 calculate D2E/DX2 analytically ! ! A23 A(2,6,7) 97.1487 calculate D2E/DX2 analytically ! ! A24 A(2,6,9) 152.4137 calculate D2E/DX2 analytically ! ! A25 A(7,6,8) 111.6725 calculate D2E/DX2 analytically ! ! A26 A(7,6,9) 108.5284 calculate D2E/DX2 analytically ! ! A27 A(7,6,18) 112.5877 calculate D2E/DX2 analytically ! ! A28 A(7,6,22) 88.1509 calculate D2E/DX2 analytically ! ! A29 A(8,6,9) 106.2544 calculate D2E/DX2 analytically ! ! A30 A(8,6,18) 111.4026 calculate D2E/DX2 analytically ! ! A31 A(8,6,22) 82.4355 calculate D2E/DX2 analytically ! ! A32 A(9,6,18) 105.9858 calculate D2E/DX2 analytically ! ! A33 A(9,6,22) 155.786 calculate D2E/DX2 analytically ! ! A34 A(1,7,6) 97.2357 calculate D2E/DX2 analytically ! ! A35 A(1,7,11) 152.3391 calculate D2E/DX2 analytically ! ! A36 A(6,7,10) 111.6686 calculate D2E/DX2 analytically ! ! A37 A(6,7,11) 108.5247 calculate D2E/DX2 analytically ! ! A38 A(6,7,16) 112.591 calculate D2E/DX2 analytically ! ! A39 A(6,7,20) 88.1884 calculate D2E/DX2 analytically ! ! A40 A(10,7,11) 106.2543 calculate D2E/DX2 analytically ! ! A41 A(10,7,16) 111.4103 calculate D2E/DX2 analytically ! ! A42 A(10,7,20) 82.4216 calculate D2E/DX2 analytically ! ! A43 A(11,7,16) 105.9821 calculate D2E/DX2 analytically ! ! A44 A(11,7,20) 155.765 calculate D2E/DX2 analytically ! ! A45 A(3,8,4) 50.1493 calculate D2E/DX2 analytically ! ! A46 A(3,8,6) 109.583 calculate D2E/DX2 analytically ! ! A47 A(4,8,6) 123.7904 calculate D2E/DX2 analytically ! ! A48 A(3,10,5) 50.166 calculate D2E/DX2 analytically ! ! A49 A(3,10,7) 109.6736 calculate D2E/DX2 analytically ! ! A50 A(5,10,7) 123.7575 calculate D2E/DX2 analytically ! ! A51 A(13,12,14) 119.379 calculate D2E/DX2 analytically ! ! A52 A(13,12,16) 120.0828 calculate D2E/DX2 analytically ! ! A53 A(13,12,20) 112.6338 calculate D2E/DX2 analytically ! ! A54 A(13,12,21) 90.4173 calculate D2E/DX2 analytically ! ! A55 A(14,12,16) 118.9877 calculate D2E/DX2 analytically ! ! A56 A(14,12,20) 89.7431 calculate D2E/DX2 analytically ! ! A57 A(14,12,21) 102.9617 calculate D2E/DX2 analytically ! ! A58 A(12,14,15) 119.3765 calculate D2E/DX2 analytically ! ! A59 A(12,14,18) 118.9913 calculate D2E/DX2 analytically ! ! A60 A(12,14,22) 89.7419 calculate D2E/DX2 analytically ! ! A61 A(12,14,23) 102.9835 calculate D2E/DX2 analytically ! ! A62 A(15,14,18) 120.0831 calculate D2E/DX2 analytically ! ! A63 A(15,14,22) 112.6463 calculate D2E/DX2 analytically ! ! A64 A(15,14,23) 90.439 calculate D2E/DX2 analytically ! ! A65 A(1,16,12) 124.8025 calculate D2E/DX2 analytically ! ! A66 A(1,16,17) 86.797 calculate D2E/DX2 analytically ! ! A67 A(1,16,21) 48.4115 calculate D2E/DX2 analytically ! ! A68 A(7,16,12) 119.6079 calculate D2E/DX2 analytically ! ! A69 A(7,16,17) 115.9771 calculate D2E/DX2 analytically ! ! A70 A(7,16,21) 123.1183 calculate D2E/DX2 analytically ! ! A71 A(12,16,17) 120.0608 calculate D2E/DX2 analytically ! ! A72 A(17,16,21) 81.9792 calculate D2E/DX2 analytically ! ! A73 A(2,18,14) 124.7863 calculate D2E/DX2 analytically ! ! A74 A(2,18,19) 86.8509 calculate D2E/DX2 analytically ! ! A75 A(2,18,23) 48.3969 calculate D2E/DX2 analytically ! ! A76 A(6,18,14) 119.5998 calculate D2E/DX2 analytically ! ! A77 A(6,18,19) 115.9859 calculate D2E/DX2 analytically ! ! A78 A(6,18,23) 123.0979 calculate D2E/DX2 analytically ! ! A79 A(14,18,19) 120.0577 calculate D2E/DX2 analytically ! ! A80 A(19,18,23) 81.9568 calculate D2E/DX2 analytically ! ! A81 A(1,20,12) 125.7286 calculate D2E/DX2 analytically ! ! A82 A(1,20,17) 87.8245 calculate D2E/DX2 analytically ! ! A83 A(1,20,21) 119.7314 calculate D2E/DX2 analytically ! ! A84 A(1,20,22) 108.0076 calculate D2E/DX2 analytically ! ! A85 A(7,20,12) 52.5248 calculate D2E/DX2 analytically ! ! A86 A(7,20,17) 46.7023 calculate D2E/DX2 analytically ! ! A87 A(7,20,21) 120.884 calculate D2E/DX2 analytically ! ! A88 A(7,20,22) 91.8114 calculate D2E/DX2 analytically ! ! A89 A(12,20,17) 46.5714 calculate D2E/DX2 analytically ! ! A90 A(12,20,22) 90.2758 calculate D2E/DX2 analytically ! ! A91 A(16,20,22) 107.4056 calculate D2E/DX2 analytically ! ! A92 A(17,20,21) 75.5328 calculate D2E/DX2 analytically ! ! A93 A(17,20,22) 131.1716 calculate D2E/DX2 analytically ! ! A94 A(21,20,22) 126.5926 calculate D2E/DX2 analytically ! ! A95 A(2,22,14) 125.7488 calculate D2E/DX2 analytically ! ! A96 A(2,22,19) 87.8917 calculate D2E/DX2 analytically ! ! A97 A(2,22,20) 108.0068 calculate D2E/DX2 analytically ! ! A98 A(2,22,23) 119.7258 calculate D2E/DX2 analytically ! ! A99 A(6,22,14) 52.519 calculate D2E/DX2 analytically ! ! A100 A(6,22,19) 46.7023 calculate D2E/DX2 analytically ! ! A101 A(6,22,20) 91.8493 calculate D2E/DX2 analytically ! ! A102 A(6,22,23) 120.8501 calculate D2E/DX2 analytically ! ! A103 A(14,22,19) 46.5623 calculate D2E/DX2 analytically ! ! A104 A(14,22,20) 90.2392 calculate D2E/DX2 analytically ! ! A105 A(18,22,20) 107.4051 calculate D2E/DX2 analytically ! ! A106 A(19,22,20) 131.1654 calculate D2E/DX2 analytically ! ! A107 A(19,22,23) 75.4821 calculate D2E/DX2 analytically ! ! A108 A(20,22,23) 126.5966 calculate D2E/DX2 analytically ! ! D1 D(5,1,3,2) 174.3162 calculate D2E/DX2 analytically ! ! D2 D(5,1,3,8) -116.5405 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,2) -80.28 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,8) -11.1367 calculate D2E/DX2 analytically ! ! D5 D(16,1,3,2) -62.3434 calculate D2E/DX2 analytically ! ! D6 D(16,1,3,8) 6.7999 calculate D2E/DX2 analytically ! ! D7 D(20,1,3,2) -6.7205 calculate D2E/DX2 analytically ! ! D8 D(20,1,3,8) 62.4229 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,6) 34.6902 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,11) -124.0741 calculate D2E/DX2 analytically ! ! D11 D(5,1,7,6) 157.4521 calculate D2E/DX2 analytically ! ! D12 D(5,1,7,11) -1.3121 calculate D2E/DX2 analytically ! ! D13 D(3,1,16,12) 80.4029 calculate D2E/DX2 analytically ! ! D14 D(3,1,16,17) -154.7006 calculate D2E/DX2 analytically ! ! D15 D(3,1,16,21) 123.1844 calculate D2E/DX2 analytically ! ! D16 D(5,1,16,12) -146.012 calculate D2E/DX2 analytically ! ! D17 D(5,1,16,17) -21.1155 calculate D2E/DX2 analytically ! ! D18 D(5,1,16,21) -103.2305 calculate D2E/DX2 analytically ! ! D19 D(10,1,16,12) 136.8281 calculate D2E/DX2 analytically ! ! D20 D(10,1,16,17) -98.2754 calculate D2E/DX2 analytically ! ! D21 D(10,1,16,21) 179.6096 calculate D2E/DX2 analytically ! ! D22 D(3,1,20,12) -99.8443 calculate D2E/DX2 analytically ! ! D23 D(3,1,20,17) -128.8269 calculate D2E/DX2 analytically ! ! D24 D(3,1,20,21) 159.2084 calculate D2E/DX2 analytically ! ! D25 D(3,1,20,22) 4.0461 calculate D2E/DX2 analytically ! ! D26 D(5,1,20,12) 78.9918 calculate D2E/DX2 analytically ! ! D27 D(5,1,20,17) 50.0092 calculate D2E/DX2 analytically ! ! D28 D(5,1,20,21) -21.9555 calculate D2E/DX2 analytically ! ! D29 D(5,1,20,22) -177.1178 calculate D2E/DX2 analytically ! ! D30 D(10,1,20,12) -14.9418 calculate D2E/DX2 analytically ! ! D31 D(10,1,20,17) -43.9244 calculate D2E/DX2 analytically ! ! D32 D(10,1,20,21) -115.8891 calculate D2E/DX2 analytically ! ! D33 D(10,1,20,22) 88.9485 calculate D2E/DX2 analytically ! ! D34 D(4,2,3,1) -174.3107 calculate D2E/DX2 analytically ! ! D35 D(4,2,3,10) 116.4668 calculate D2E/DX2 analytically ! ! D36 D(6,2,3,1) 80.291 calculate D2E/DX2 analytically ! ! D37 D(6,2,3,10) 11.0684 calculate D2E/DX2 analytically ! ! D38 D(18,2,3,1) 62.3159 calculate D2E/DX2 analytically ! ! D39 D(18,2,3,10) -6.9066 calculate D2E/DX2 analytically ! ! D40 D(22,2,3,1) 6.7127 calculate D2E/DX2 analytically ! ! D41 D(22,2,3,10) -62.5099 calculate D2E/DX2 analytically ! ! D42 D(3,2,6,7) -34.5922 calculate D2E/DX2 analytically ! ! D43 D(3,2,6,9) 124.0988 calculate D2E/DX2 analytically ! ! D44 D(4,2,6,7) -157.3661 calculate D2E/DX2 analytically ! ! D45 D(4,2,6,9) 1.3249 calculate D2E/DX2 analytically ! ! D46 D(3,2,18,14) -80.2738 calculate D2E/DX2 analytically ! ! D47 D(3,2,18,19) 154.7968 calculate D2E/DX2 analytically ! ! D48 D(3,2,18,23) -123.1671 calculate D2E/DX2 analytically ! ! D49 D(4,2,18,14) 146.1185 calculate D2E/DX2 analytically ! ! D50 D(4,2,18,19) 21.189 calculate D2E/DX2 analytically ! ! D51 D(4,2,18,23) 103.2251 calculate D2E/DX2 analytically ! ! D52 D(8,2,18,14) -136.8365 calculate D2E/DX2 analytically ! ! D53 D(8,2,18,19) 98.234 calculate D2E/DX2 analytically ! ! D54 D(8,2,18,23) -179.7298 calculate D2E/DX2 analytically ! ! D55 D(3,2,22,14) 99.8272 calculate D2E/DX2 analytically ! ! D56 D(3,2,22,19) 128.8696 calculate D2E/DX2 analytically ! ! D57 D(3,2,22,20) -4.024 calculate D2E/DX2 analytically ! ! D58 D(3,2,22,23) -159.1826 calculate D2E/DX2 analytically ! ! D59 D(4,2,22,14) -79.0239 calculate D2E/DX2 analytically ! ! D60 D(4,2,22,19) -49.9815 calculate D2E/DX2 analytically ! ! D61 D(4,2,22,20) 177.1249 calculate D2E/DX2 analytically ! ! D62 D(4,2,22,23) 21.9663 calculate D2E/DX2 analytically ! ! D63 D(8,2,22,14) 14.8069 calculate D2E/DX2 analytically ! ! D64 D(8,2,22,19) 43.8493 calculate D2E/DX2 analytically ! ! D65 D(8,2,22,20) -89.0443 calculate D2E/DX2 analytically ! ! D66 D(8,2,22,23) 115.7971 calculate D2E/DX2 analytically ! ! D67 D(1,3,8,4) -133.6471 calculate D2E/DX2 analytically ! ! D68 D(1,3,8,6) -15.4847 calculate D2E/DX2 analytically ! ! D69 D(10,3,8,4) -170.3139 calculate D2E/DX2 analytically ! ! D70 D(10,3,8,6) -52.1515 calculate D2E/DX2 analytically ! ! D71 D(2,3,10,5) 133.6608 calculate D2E/DX2 analytically ! ! D72 D(2,3,10,7) 15.6105 calculate D2E/DX2 analytically ! ! D73 D(8,3,10,5) 170.2303 calculate D2E/DX2 analytically ! ! D74 D(8,3,10,7) 52.18 calculate D2E/DX2 analytically ! ! D75 D(2,6,7,1) -0.0369 calculate D2E/DX2 analytically ! ! D76 D(2,6,7,10) 52.9552 calculate D2E/DX2 analytically ! ! D77 D(2,6,7,11) 169.7483 calculate D2E/DX2 analytically ! ! D78 D(2,6,7,16) -73.2555 calculate D2E/DX2 analytically ! ! D79 D(2,6,7,20) -28.1542 calculate D2E/DX2 analytically ! ! D80 D(8,6,7,1) -53.0158 calculate D2E/DX2 analytically ! ! D81 D(8,6,7,10) -0.0238 calculate D2E/DX2 analytically ! ! D82 D(8,6,7,11) 116.7694 calculate D2E/DX2 analytically ! ! D83 D(8,6,7,16) -126.2345 calculate D2E/DX2 analytically ! ! D84 D(8,6,7,20) -81.1331 calculate D2E/DX2 analytically ! ! D85 D(9,6,7,1) -169.8137 calculate D2E/DX2 analytically ! ! D86 D(9,6,7,10) -116.8216 calculate D2E/DX2 analytically ! ! D87 D(9,6,7,11) -0.0285 calculate D2E/DX2 analytically ! ! D88 D(9,6,7,16) 116.9676 calculate D2E/DX2 analytically ! ! D89 D(9,6,7,20) 162.069 calculate D2E/DX2 analytically ! ! D90 D(18,6,7,1) 73.1851 calculate D2E/DX2 analytically ! ! D91 D(18,6,7,10) 126.1772 calculate D2E/DX2 analytically ! ! D92 D(18,6,7,11) -117.0297 calculate D2E/DX2 analytically ! ! D93 D(18,6,7,16) -0.0336 calculate D2E/DX2 analytically ! ! D94 D(18,6,7,20) 45.0678 calculate D2E/DX2 analytically ! ! D95 D(22,6,7,1) 28.093 calculate D2E/DX2 analytically ! ! D96 D(22,6,7,10) 81.085 calculate D2E/DX2 analytically ! ! D97 D(22,6,7,11) -162.1218 calculate D2E/DX2 analytically ! ! D98 D(22,6,7,16) -45.1257 calculate D2E/DX2 analytically ! ! D99 D(22,6,7,20) -0.0243 calculate D2E/DX2 analytically ! ! D100 D(7,6,8,3) 49.6029 calculate D2E/DX2 analytically ! ! D101 D(7,6,8,4) 104.1309 calculate D2E/DX2 analytically ! ! D102 D(9,6,8,3) 167.7701 calculate D2E/DX2 analytically ! ! D103 D(9,6,8,4) -137.7019 calculate D2E/DX2 analytically ! ! D104 D(18,6,8,3) -77.2444 calculate D2E/DX2 analytically ! ! D105 D(18,6,8,4) -22.7164 calculate D2E/DX2 analytically ! ! D106 D(22,6,8,3) -35.3601 calculate D2E/DX2 analytically ! ! D107 D(22,6,8,4) 19.1679 calculate D2E/DX2 analytically ! ! D108 D(7,6,18,14) 32.8713 calculate D2E/DX2 analytically ! ! D109 D(7,6,18,19) -170.5319 calculate D2E/DX2 analytically ! ! D110 D(7,6,18,23) -72.9513 calculate D2E/DX2 analytically ! ! D111 D(8,6,18,14) 159.2173 calculate D2E/DX2 analytically ! ! D112 D(8,6,18,19) -44.1859 calculate D2E/DX2 analytically ! ! D113 D(8,6,18,23) 53.3947 calculate D2E/DX2 analytically ! ! D114 D(9,6,18,14) -85.6312 calculate D2E/DX2 analytically ! ! D115 D(9,6,18,19) 70.9657 calculate D2E/DX2 analytically ! ! D116 D(9,6,18,23) 168.5462 calculate D2E/DX2 analytically ! ! D117 D(7,6,22,14) 88.9345 calculate D2E/DX2 analytically ! ! D118 D(7,6,22,19) 151.0332 calculate D2E/DX2 analytically ! ! D119 D(7,6,22,20) 0.0515 calculate D2E/DX2 analytically ! ! D120 D(7,6,22,23) 135.6192 calculate D2E/DX2 analytically ! ! D121 D(8,6,22,14) -158.9161 calculate D2E/DX2 analytically ! ! D122 D(8,6,22,19) -96.8174 calculate D2E/DX2 analytically ! ! D123 D(8,6,22,20) 112.2009 calculate D2E/DX2 analytically ! ! D124 D(8,6,22,23) -112.2314 calculate D2E/DX2 analytically ! ! D125 D(9,6,22,14) -45.7658 calculate D2E/DX2 analytically ! ! D126 D(9,6,22,19) 16.3329 calculate D2E/DX2 analytically ! ! D127 D(9,6,22,20) -134.6487 calculate D2E/DX2 analytically ! ! D128 D(9,6,22,23) 0.919 calculate D2E/DX2 analytically ! ! D129 D(6,7,10,3) -49.6783 calculate D2E/DX2 analytically ! ! D130 D(6,7,10,5) -104.2792 calculate D2E/DX2 analytically ! ! D131 D(11,7,10,3) -167.8388 calculate D2E/DX2 analytically ! ! D132 D(11,7,10,5) 137.5604 calculate D2E/DX2 analytically ! ! D133 D(16,7,10,3) 77.1764 calculate D2E/DX2 analytically ! ! D134 D(16,7,10,5) 22.5755 calculate D2E/DX2 analytically ! ! D135 D(20,7,10,3) 35.3205 calculate D2E/DX2 analytically ! ! D136 D(20,7,10,5) -19.2804 calculate D2E/DX2 analytically ! ! D137 D(6,7,16,12) -32.8248 calculate D2E/DX2 analytically ! ! D138 D(6,7,16,17) 170.572 calculate D2E/DX2 analytically ! ! D139 D(6,7,16,21) 72.9564 calculate D2E/DX2 analytically ! ! D140 D(10,7,16,12) -159.1744 calculate D2E/DX2 analytically ! ! D141 D(10,7,16,17) 44.2224 calculate D2E/DX2 analytically ! ! D142 D(10,7,16,21) -53.3932 calculate D2E/DX2 analytically ! ! D143 D(11,7,16,12) 85.6726 calculate D2E/DX2 analytically ! ! D144 D(11,7,16,17) -70.9306 calculate D2E/DX2 analytically ! ! D145 D(11,7,16,21) -168.5463 calculate D2E/DX2 analytically ! ! D146 D(6,7,20,12) -88.9069 calculate D2E/DX2 analytically ! ! D147 D(6,7,20,17) -151.0148 calculate D2E/DX2 analytically ! ! D148 D(6,7,20,21) -135.4996 calculate D2E/DX2 analytically ! ! D149 D(6,7,20,22) 0.0515 calculate D2E/DX2 analytically ! ! D150 D(10,7,20,12) 158.9522 calculate D2E/DX2 analytically ! ! D151 D(10,7,20,17) 96.8443 calculate D2E/DX2 analytically ! ! D152 D(10,7,20,21) 112.3596 calculate D2E/DX2 analytically ! ! D153 D(10,7,20,22) -112.0894 calculate D2E/DX2 analytically ! ! D154 D(11,7,20,12) 45.8521 calculate D2E/DX2 analytically ! ! D155 D(11,7,20,17) -16.2558 calculate D2E/DX2 analytically ! ! D156 D(11,7,20,21) -0.7406 calculate D2E/DX2 analytically ! ! D157 D(11,7,20,22) 134.8105 calculate D2E/DX2 analytically ! ! D158 D(13,12,14,15) -0.0061 calculate D2E/DX2 analytically ! ! D159 D(13,12,14,18) -165.8312 calculate D2E/DX2 analytically ! ! D160 D(13,12,14,22) -116.0671 calculate D2E/DX2 analytically ! ! D161 D(13,12,14,23) -97.9854 calculate D2E/DX2 analytically ! ! D162 D(16,12,14,15) 165.8122 calculate D2E/DX2 analytically ! ! D163 D(16,12,14,18) -0.0129 calculate D2E/DX2 analytically ! ! D164 D(16,12,14,22) 49.7512 calculate D2E/DX2 analytically ! ! D165 D(16,12,14,23) 67.8329 calculate D2E/DX2 analytically ! ! D166 D(20,12,14,15) 116.0415 calculate D2E/DX2 analytically ! ! D167 D(20,12,14,18) -49.7836 calculate D2E/DX2 analytically ! ! D168 D(20,12,14,22) -0.0194 calculate D2E/DX2 analytically ! ! D169 D(20,12,14,23) 18.0622 calculate D2E/DX2 analytically ! ! D170 D(21,12,14,15) 97.9351 calculate D2E/DX2 analytically ! ! D171 D(21,12,14,18) -67.89 calculate D2E/DX2 analytically ! ! D172 D(21,12,14,22) -18.1259 calculate D2E/DX2 analytically ! ! D173 D(21,12,14,23) -0.0442 calculate D2E/DX2 analytically ! ! D174 D(13,12,16,1) 105.1705 calculate D2E/DX2 analytically ! ! D175 D(13,12,16,7) -159.3552 calculate D2E/DX2 analytically ! ! D176 D(13,12,16,17) -3.7144 calculate D2E/DX2 analytically ! ! D177 D(14,12,16,1) -60.5458 calculate D2E/DX2 analytically ! ! D178 D(14,12,16,7) 34.9284 calculate D2E/DX2 analytically ! ! D179 D(14,12,16,17) -169.4307 calculate D2E/DX2 analytically ! ! D180 D(13,12,20,1) -125.38 calculate D2E/DX2 analytically ! ! D181 D(13,12,20,7) -145.908 calculate D2E/DX2 analytically ! ! D182 D(13,12,20,17) -83.5654 calculate D2E/DX2 analytically ! ! D183 D(13,12,20,22) 122.0208 calculate D2E/DX2 analytically ! ! D184 D(14,12,20,1) 112.6378 calculate D2E/DX2 analytically ! ! D185 D(14,12,20,7) 92.1098 calculate D2E/DX2 analytically ! ! D186 D(14,12,20,17) 154.4524 calculate D2E/DX2 analytically ! ! D187 D(14,12,20,22) 0.0386 calculate D2E/DX2 analytically ! ! D188 D(12,14,18,2) 60.489 calculate D2E/DX2 analytically ! ! D189 D(12,14,18,6) -34.9257 calculate D2E/DX2 analytically ! ! D190 D(12,14,18,19) 169.4374 calculate D2E/DX2 analytically ! ! D191 D(15,14,18,2) -105.2339 calculate D2E/DX2 analytically ! ! D192 D(15,14,18,6) 159.3515 calculate D2E/DX2 analytically ! ! D193 D(15,14,18,19) 3.7145 calculate D2E/DX2 analytically ! ! D194 D(12,14,22,2) -112.5371 calculate D2E/DX2 analytically ! ! D195 D(12,14,22,6) -92.1085 calculate D2E/DX2 analytically ! ! D196 D(12,14,22,19) -154.4583 calculate D2E/DX2 analytically ! ! D197 D(12,14,22,20) 0.0386 calculate D2E/DX2 analytically ! ! D198 D(15,14,22,2) 125.4807 calculate D2E/DX2 analytically ! ! D199 D(15,14,22,6) 145.9094 calculate D2E/DX2 analytically ! ! D200 D(15,14,22,19) 83.5596 calculate D2E/DX2 analytically ! ! D201 D(15,14,22,20) -121.9435 calculate D2E/DX2 analytically ! ! D202 D(20,16,21,12) -109.0402 calculate D2E/DX2 analytically ! ! D203 D(22,18,23,14) 108.96 calculate D2E/DX2 analytically ! ! D204 D(1,20,22,2) -0.0134 calculate D2E/DX2 analytically ! ! D205 D(1,20,22,6) -75.5095 calculate D2E/DX2 analytically ! ! D206 D(1,20,22,14) -128.015 calculate D2E/DX2 analytically ! ! D207 D(1,20,22,18) -102.9378 calculate D2E/DX2 analytically ! ! D208 D(1,20,22,19) -103.4772 calculate D2E/DX2 analytically ! ! D209 D(1,20,22,23) 152.9596 calculate D2E/DX2 analytically ! ! D210 D(7,20,22,2) 75.4685 calculate D2E/DX2 analytically ! ! D211 D(7,20,22,6) -0.0276 calculate D2E/DX2 analytically ! ! D212 D(7,20,22,14) -52.5331 calculate D2E/DX2 analytically ! ! D213 D(7,20,22,18) -27.4559 calculate D2E/DX2 analytically ! ! D214 D(7,20,22,19) -27.9952 calculate D2E/DX2 analytically ! ! D215 D(7,20,22,23) -131.5585 calculate D2E/DX2 analytically ! ! D216 D(12,20,22,2) 127.9819 calculate D2E/DX2 analytically ! ! D217 D(12,20,22,6) 52.4857 calculate D2E/DX2 analytically ! ! D218 D(12,20,22,14) -0.0198 calculate D2E/DX2 analytically ! ! D219 D(12,20,22,18) 25.0574 calculate D2E/DX2 analytically ! ! D220 D(12,20,22,19) 24.5181 calculate D2E/DX2 analytically ! ! D221 D(12,20,22,23) -79.0451 calculate D2E/DX2 analytically ! ! D222 D(16,20,22,2) 102.8708 calculate D2E/DX2 analytically ! ! D223 D(16,20,22,6) 27.3747 calculate D2E/DX2 analytically ! ! D224 D(16,20,22,14) -25.1308 calculate D2E/DX2 analytically ! ! D225 D(16,20,22,18) -0.0536 calculate D2E/DX2 analytically ! ! D226 D(16,20,22,19) -0.5929 calculate D2E/DX2 analytically ! ! D227 D(16,20,22,23) -104.1562 calculate D2E/DX2 analytically ! ! D228 D(17,20,22,2) 103.358 calculate D2E/DX2 analytically ! ! D229 D(17,20,22,6) 27.8618 calculate D2E/DX2 analytically ! ! D230 D(17,20,22,14) -24.6437 calculate D2E/DX2 analytically ! ! D231 D(17,20,22,18) 0.4335 calculate D2E/DX2 analytically ! ! D232 D(17,20,22,19) -0.1058 calculate D2E/DX2 analytically ! ! D233 D(17,20,22,23) -103.669 calculate D2E/DX2 analytically ! ! D234 D(21,20,22,2) -152.9936 calculate D2E/DX2 analytically ! ! D235 D(21,20,22,6) 131.5103 calculate D2E/DX2 analytically ! ! D236 D(21,20,22,14) 79.0048 calculate D2E/DX2 analytically ! ! D237 D(21,20,22,18) 104.082 calculate D2E/DX2 analytically ! ! D238 D(21,20,22,19) 103.5427 calculate D2E/DX2 analytically ! ! D239 D(21,20,22,23) -0.0206 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.438298 1.144170 -0.205002 2 6 0 -1.437365 -1.144852 -0.205226 3 8 0 -1.967259 -0.000606 0.392593 4 8 0 -1.816069 -2.239683 0.072045 5 8 0 -1.817808 2.238608 0.072537 6 6 0 0.942219 -0.780308 1.441029 7 6 0 0.940506 0.778462 1.441979 8 1 0 -0.009296 -1.180020 1.755810 9 1 0 1.671265 -1.124662 2.166732 10 1 0 -0.012016 1.175619 1.756851 11 1 0 1.668450 1.123466 2.168481 12 6 0 2.297151 0.700542 -0.654021 13 1 0 2.851136 1.228027 -1.406688 14 6 0 2.298194 -0.697087 -0.655139 15 1 0 2.852897 -1.222500 -1.408725 16 6 0 1.371411 1.363190 0.108140 17 1 0 1.240833 2.423186 -0.005009 18 6 0 1.373653 -1.362406 0.106139 19 1 0 1.244799 -2.422418 -0.008681 20 6 0 -0.386162 0.686702 -1.142188 21 1 0 -0.076418 1.320833 -1.937571 22 6 0 -0.385748 -0.686414 -1.142457 23 1 0 -0.075937 -1.320077 -1.938123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289022 0.000000 3 O 1.395504 1.395519 0.000000 4 O 3.416127 1.191197 2.266953 0.000000 5 O 1.191155 3.416093 2.266903 4.478291 0.000000 6 C 3.475614 2.916414 3.189391 3.407645 4.313279 7 C 2.916333 3.473714 3.187986 4.310989 3.408180 8 H 3.359865 2.426166 2.661390 2.687448 4.217955 9 H 4.521294 3.910265 4.201182 4.218114 5.279287 10 H 2.425724 3.356479 2.658511 4.213961 2.688446 11 H 3.909697 4.519495 4.199488 5.277091 4.217881 12 C 3.788404 4.189690 4.446594 5.107903 4.452687 13 H 4.455370 5.046316 5.288089 5.999539 5.000842 14 C 4.189776 3.789105 4.447125 4.453713 5.107768 15 H 5.046229 4.456544 5.288826 5.002658 5.999074 16 C 2.835576 3.778584 3.617675 4.810616 3.307377 17 H 2.975504 4.465840 4.040385 5.576104 3.065186 18 C 3.779788 2.836565 3.619150 3.308339 4.811845 19 H 4.467449 2.977383 4.042711 3.067380 5.577752 20 C 1.481413 2.310306 2.308206 3.476021 2.435894 21 H 2.210819 3.306478 3.278894 4.443221 2.813411 22 C 2.310351 1.481373 2.308222 2.435873 3.476026 23 H 3.306395 2.210684 3.278771 2.813274 4.443097 6 7 8 9 10 6 C 0.000000 7 C 1.558771 0.000000 8 H 1.078998 2.199151 0.000000 9 H 1.084773 2.163598 1.730955 0.000000 10 H 2.199081 1.078970 2.355641 2.879710 0.000000 11 H 2.163551 1.084774 2.879440 2.248130 1.730932 12 C 2.901378 2.497954 3.829295 3.417565 3.371981 13 H 3.973269 3.459410 4.897158 4.438082 4.267126 14 C 2.497902 2.901459 3.372004 2.922125 3.829072 15 H 3.459382 3.973361 4.267111 3.766924 4.896894 16 C 2.560348 1.518786 3.330028 3.243011 2.160394 17 H 3.527403 2.211128 4.200762 4.181980 2.496038 18 C 1.518850 2.560352 2.160377 2.095504 3.329640 19 H 2.211275 3.527413 2.495944 2.568748 4.200304 20 C 3.254186 2.906267 3.467718 4.296859 2.963689 21 H 4.106988 3.570666 4.460923 5.087253 3.697836 22 C 2.906323 3.253325 2.964003 3.920981 3.465953 23 H 3.570247 4.106350 3.697188 4.465505 4.459307 11 12 13 14 15 11 H 0.000000 12 C 2.922439 0.000000 13 H 3.767162 1.073148 0.000000 14 C 3.418160 1.397630 2.139307 0.000000 15 H 4.438792 2.139281 2.450528 1.073148 0.000000 16 C 2.095401 1.370031 2.121923 2.384589 3.343871 17 H 2.568304 2.122387 2.446668 3.358092 4.226132 18 C 3.243412 2.384627 3.343941 1.370025 2.121921 19 H 4.182440 3.358093 4.226167 2.122337 2.446611 20 C 3.920806 2.727392 3.292885 3.059061 3.769297 21 H 4.465779 2.768771 2.976747 3.369780 3.915240 22 C 4.296243 3.059438 3.769923 2.727845 3.293495 23 H 5.087041 3.370959 3.917016 2.769596 2.977894 16 17 18 19 20 16 C 0.000000 17 H 1.073985 0.000000 18 C 2.725598 3.789552 0.000000 19 H 3.789526 4.845607 1.073970 0.000000 20 C 2.260535 2.637360 2.975586 3.689377 0.000000 21 H 2.506579 2.585561 3.671407 4.413407 1.063343 22 C 2.975311 3.689060 2.260851 2.637772 1.373116 23 H 3.671775 4.413936 2.506414 2.585004 2.181035 21 22 23 21 H 0.000000 22 C 2.181039 0.000000 23 H 2.640910 1.063295 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.438298 -1.144170 -0.205002 2 6 0 1.437365 1.144852 -0.205226 3 8 0 1.967259 0.000606 0.392593 4 8 0 1.816069 2.239683 0.072045 5 8 0 1.817808 -2.238608 0.072537 6 6 0 -0.942219 0.780308 1.441029 7 6 0 -0.940506 -0.778462 1.441979 8 1 0 0.009296 1.180020 1.755810 9 1 0 -1.671265 1.124662 2.166732 10 1 0 0.012016 -1.175619 1.756851 11 1 0 -1.668450 -1.123466 2.168481 12 6 0 -2.297151 -0.700542 -0.654021 13 1 0 -2.851136 -1.228027 -1.406688 14 6 0 -2.298194 0.697087 -0.655139 15 1 0 -2.852897 1.222500 -1.408725 16 6 0 -1.371411 -1.363190 0.108140 17 1 0 -1.240833 -2.423186 -0.005009 18 6 0 -1.373653 1.362406 0.106139 19 1 0 -1.244799 2.422418 -0.008681 20 6 0 0.386162 -0.686702 -1.142188 21 1 0 0.076418 -1.320833 -1.937571 22 6 0 0.385748 0.686414 -1.142457 23 1 0 0.075937 1.320077 -1.938123 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022507 0.9009347 0.6866149 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2961976468 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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) (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) (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) (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) (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) (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) 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.674829680 A.U. after 15 cycles Convg = 0.4078D-08 -V/T = 2.0083 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 66 vectors produced by pass 0 Test12= 1.10D-10 1.39D-07 XBig12= 2.39D-01 1.69D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-10 1.39D-07 XBig12= 2.26D-01 1.87D-01. 66 vectors produced by pass 2 Test12= 1.10D-10 1.39D-07 XBig12= 2.34D-03 6.62D-03. 66 vectors produced by pass 3 Test12= 1.10D-10 1.39D-07 XBig12= 1.92D-05 4.86D-04. 47 vectors produced by pass 4 Test12= 1.10D-10 1.39D-07 XBig12= 6.09D-08 2.61D-05. 4 vectors produced by pass 5 Test12= 1.10D-10 1.39D-07 XBig12= 9.18D-11 9.22D-07. Inverted reduced A of dimension 315 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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) (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) (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) (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) (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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20109 -19.15311 -19.15310 -10.32731 -10.32729 Alpha occ. eigenvalues -- -10.22487 -10.22485 -10.21910 -10.21845 -10.20439 Alpha occ. eigenvalues -- -10.20427 -10.20422 -10.20373 -1.12885 -1.06977 Alpha occ. eigenvalues -- -1.02927 -0.87407 -0.81837 -0.77124 -0.76941 Alpha occ. eigenvalues -- -0.68757 -0.64133 -0.62268 -0.61876 -0.57484 Alpha occ. eigenvalues -- -0.53760 -0.51235 -0.50392 -0.49304 -0.46330 Alpha occ. eigenvalues -- -0.45314 -0.44428 -0.44338 -0.43963 -0.43094 Alpha occ. eigenvalues -- -0.41620 -0.41387 -0.39104 -0.37244 -0.37103 Alpha occ. eigenvalues -- -0.35393 -0.34408 -0.32181 -0.30303 -0.27635 Alpha occ. eigenvalues -- -0.26187 -0.24383 Alpha virt. eigenvalues -- -0.07372 -0.04585 0.04157 0.04760 0.07493 Alpha virt. eigenvalues -- 0.10081 0.10314 0.12007 0.12544 0.12946 Alpha virt. eigenvalues -- 0.15314 0.15528 0.17725 0.18127 0.18861 Alpha virt. eigenvalues -- 0.20306 0.21613 0.22272 0.22832 0.24400 Alpha virt. eigenvalues -- 0.27339 0.29107 0.32748 0.33165 0.39992 Alpha virt. eigenvalues -- 0.40863 0.42591 0.46386 0.46426 0.46582 Alpha virt. eigenvalues -- 0.49181 0.51277 0.52845 0.53549 0.54149 Alpha virt. eigenvalues -- 0.56488 0.58096 0.59878 0.60442 0.61500 Alpha virt. eigenvalues -- 0.62314 0.64517 0.64682 0.65593 0.68524 Alpha virt. eigenvalues -- 0.70366 0.70775 0.73771 0.76351 0.77502 Alpha virt. eigenvalues -- 0.77661 0.80068 0.80767 0.81469 0.83155 Alpha virt. eigenvalues -- 0.83356 0.84612 0.84915 0.86487 0.87143 Alpha virt. eigenvalues -- 0.87205 0.89590 0.90764 0.91937 0.93749 Alpha virt. eigenvalues -- 0.95041 0.97965 0.99291 1.00950 1.01729 Alpha virt. eigenvalues -- 1.04865 1.07750 1.08553 1.10670 1.11843 Alpha virt. eigenvalues -- 1.14511 1.17586 1.19374 1.22332 1.24502 Alpha virt. eigenvalues -- 1.26275 1.30428 1.32675 1.35090 1.39101 Alpha virt. eigenvalues -- 1.39706 1.41288 1.44429 1.48309 1.48772 Alpha virt. eigenvalues -- 1.50032 1.51364 1.51503 1.61245 1.62882 Alpha virt. eigenvalues -- 1.70862 1.71216 1.71411 1.74004 1.76802 Alpha virt. eigenvalues -- 1.77574 1.78609 1.80451 1.81934 1.84009 Alpha virt. eigenvalues -- 1.85624 1.86276 1.86908 1.88683 1.91381 Alpha virt. eigenvalues -- 1.96179 1.96885 1.98160 1.99896 2.00452 Alpha virt. eigenvalues -- 2.05958 2.06272 2.08192 2.11048 2.12594 Alpha virt. eigenvalues -- 2.17226 2.19146 2.23682 2.23897 2.26029 Alpha virt. eigenvalues -- 2.26726 2.29763 2.30823 2.31778 2.37023 Alpha virt. eigenvalues -- 2.38181 2.42228 2.44604 2.47739 2.52308 Alpha virt. eigenvalues -- 2.55234 2.57800 2.60618 2.64012 2.65515 Alpha virt. eigenvalues -- 2.66989 2.67265 2.68887 2.71059 2.71837 Alpha virt. eigenvalues -- 2.74108 2.83578 2.85141 2.92218 2.94542 Alpha virt. eigenvalues -- 3.00848 3.04995 3.13396 3.15704 3.24610 Alpha virt. eigenvalues -- 4.07526 4.13334 4.14532 4.21032 4.30458 Alpha virt. eigenvalues -- 4.33808 4.40084 4.41480 4.52143 4.57168 Alpha virt. eigenvalues -- 4.59789 4.76541 4.99343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.316463 -0.024826 0.207937 0.000191 0.595960 0.000360 2 C -0.024826 4.316345 0.208037 0.595850 0.000187 -0.003249 3 O 0.207937 0.208037 8.392635 -0.063591 -0.063594 0.001582 4 O 0.000191 0.595850 -0.063591 7.988499 -0.000030 -0.005526 5 O 0.595960 0.000187 -0.063594 -0.000030 7.988356 0.000037 6 C 0.000360 -0.003249 0.001582 -0.005526 0.000037 5.085794 7 C -0.003255 0.000355 0.001591 0.000036 -0.005514 0.324437 8 H -0.000376 0.009920 -0.000769 0.005422 -0.000014 0.359701 9 H -0.000073 0.000184 0.000086 -0.000015 -0.000002 0.377466 10 H 0.009918 -0.000380 -0.000747 -0.000014 0.005390 -0.026027 11 H 0.000183 -0.000073 0.000088 -0.000002 -0.000015 -0.032998 12 C 0.000321 0.000512 0.000012 0.000003 0.000238 -0.031028 13 H -0.000017 0.000009 0.000000 0.000000 -0.000001 -0.000142 14 C 0.000513 0.000325 0.000012 0.000238 0.000003 -0.030787 15 H 0.000009 -0.000017 0.000000 -0.000001 0.000000 0.005514 16 C -0.003262 -0.000092 -0.001956 0.000023 -0.000919 -0.033420 17 H -0.000445 -0.000007 0.000069 0.000000 0.002822 0.004913 18 C -0.000087 -0.003270 -0.001940 -0.000908 0.000023 0.382820 19 H -0.000008 -0.000445 0.000068 0.002801 0.000000 -0.046345 20 C 0.327857 -0.027591 -0.102813 0.003826 -0.074380 -0.010410 21 H -0.030017 0.004430 0.002912 -0.000037 0.000176 0.000094 22 C -0.027569 0.327955 -0.102843 -0.074377 0.003830 -0.006805 23 H 0.004427 -0.030020 0.002913 0.000176 -0.000037 0.001147 7 8 9 10 11 12 1 C -0.003255 -0.000376 -0.000073 0.009918 0.000183 0.000321 2 C 0.000355 0.009920 0.000184 -0.000380 -0.000073 0.000512 3 O 0.001591 -0.000769 0.000086 -0.000747 0.000088 0.000012 4 O 0.000036 0.005422 -0.000015 -0.000014 -0.000002 0.000003 5 O -0.005514 -0.000014 -0.000002 0.005390 -0.000015 0.000238 6 C 0.324437 0.359701 0.377466 -0.026027 -0.032998 -0.031028 7 C 5.085919 -0.026033 -0.033001 0.359707 0.377446 -0.030796 8 H -0.026033 0.536138 -0.034883 -0.008177 0.003843 0.000953 9 H -0.033001 -0.034883 0.570234 0.003848 -0.012657 0.001851 10 H 0.359707 -0.008177 0.003848 0.536097 -0.034874 0.003435 11 H 0.377446 0.003843 -0.012657 -0.034874 0.570218 -0.006184 12 C -0.030796 0.000953 0.001851 0.003435 -0.006184 4.892087 13 H 0.005514 0.000015 -0.000003 -0.000187 -0.000061 0.373024 14 C -0.031049 0.003437 -0.006191 0.000954 0.001847 0.515479 15 H -0.000142 -0.000187 -0.000061 0.000015 -0.000003 -0.049861 16 C 0.382793 0.001484 0.001921 -0.030942 -0.038285 0.548171 17 H -0.046350 -0.000133 -0.000115 -0.000788 -0.000723 -0.040257 18 C -0.033408 -0.030931 -0.038299 0.001478 0.001924 -0.037610 19 H 0.004913 -0.000792 -0.000715 -0.000133 -0.000115 0.007071 20 C -0.006824 0.001062 0.000143 -0.008965 0.002037 -0.012806 21 H 0.001151 -0.000024 0.000006 0.000129 -0.000041 -0.004698 22 C -0.010408 -0.008956 0.002035 0.001067 0.000143 -0.032421 23 H 0.000095 0.000130 -0.000041 -0.000024 0.000006 -0.000326 13 14 15 16 17 18 1 C -0.000017 0.000513 0.000009 -0.003262 -0.000445 -0.000087 2 C 0.000009 0.000325 -0.000017 -0.000092 -0.000007 -0.003270 3 O 0.000000 0.000012 0.000000 -0.001956 0.000069 -0.001940 4 O 0.000000 0.000238 -0.000001 0.000023 0.000000 -0.000908 5 O -0.000001 0.000003 0.000000 -0.000919 0.002822 0.000023 6 C -0.000142 -0.030787 0.005514 -0.033420 0.004913 0.382820 7 C 0.005514 -0.031049 -0.000142 0.382793 -0.046350 -0.033408 8 H 0.000015 0.003437 -0.000187 0.001484 -0.000133 -0.030931 9 H -0.000003 -0.006191 -0.000061 0.001921 -0.000115 -0.038299 10 H -0.000187 0.000954 0.000015 -0.030942 -0.000788 0.001478 11 H -0.000061 0.001847 -0.000003 -0.038285 -0.000723 0.001924 12 C 0.373024 0.515479 -0.049861 0.548171 -0.040257 -0.037610 13 H 0.591086 -0.049861 -0.007564 -0.051729 -0.007562 0.006154 14 C -0.049861 4.892044 0.373025 -0.037604 0.007072 0.548185 15 H -0.007564 0.373025 0.591102 0.006153 -0.000141 -0.051736 16 C -0.051729 -0.037604 0.006153 4.980487 0.366336 -0.023659 17 H -0.007562 0.007072 -0.000141 0.366336 0.563162 0.000209 18 C 0.006154 0.548185 -0.051736 -0.023659 0.000209 4.980435 19 H -0.000141 -0.040269 -0.007564 0.000209 -0.000003 0.366352 20 C 0.000733 -0.032430 -0.000191 0.098508 -0.012693 -0.018597 21 H 0.001013 -0.000330 -0.000016 -0.010698 -0.000981 0.001000 22 C -0.000190 -0.012782 0.000737 -0.018607 0.001616 0.098453 23 H -0.000016 -0.004701 0.001009 0.001000 -0.000038 -0.010679 19 20 21 22 23 1 C -0.000008 0.327857 -0.030017 -0.027569 0.004427 2 C -0.000445 -0.027591 0.004430 0.327955 -0.030020 3 O 0.000068 -0.102813 0.002912 -0.102843 0.002913 4 O 0.002801 0.003826 -0.000037 -0.074377 0.000176 5 O 0.000000 -0.074380 0.000176 0.003830 -0.000037 6 C -0.046345 -0.010410 0.000094 -0.006805 0.001147 7 C 0.004913 -0.006824 0.001151 -0.010408 0.000095 8 H -0.000792 0.001062 -0.000024 -0.008956 0.000130 9 H -0.000715 0.000143 0.000006 0.002035 -0.000041 10 H -0.000133 -0.008965 0.000129 0.001067 -0.000024 11 H -0.000115 0.002037 -0.000041 0.000143 0.000006 12 C 0.007071 -0.012806 -0.004698 -0.032421 -0.000326 13 H -0.000141 0.000733 0.001013 -0.000190 -0.000016 14 C -0.040269 -0.032430 -0.000330 -0.012782 -0.004701 15 H -0.007564 -0.000191 -0.000016 0.000737 0.001009 16 C 0.000209 0.098508 -0.010698 -0.018607 0.001000 17 H -0.000003 -0.012693 -0.000981 0.001616 -0.000038 18 C 0.366352 -0.018597 0.001000 0.098453 -0.010679 19 H 0.563209 0.001615 -0.000038 -0.012664 -0.000983 20 C 0.001615 5.390392 0.368152 0.364224 -0.033405 21 H -0.000038 0.368152 0.531550 -0.033410 -0.003128 22 C -0.012664 0.364224 -0.033410 5.390294 0.368156 23 H -0.000983 -0.033405 -0.003128 0.368156 0.531511 Mulliken atomic charges: 1 1 C 0.625795 2 C 0.625861 3 O -0.479691 4 O -0.452563 5 O -0.452514 6 C -0.317129 7 C -0.317177 8 H 0.189170 9 H 0.168282 10 H 0.189219 11 H 0.168297 12 C -0.097170 13 H 0.139926 14 C -0.097131 15 H 0.139918 16 C -0.135910 17 H 0.164038 18 C -0.135908 19 H 0.163977 20 C -0.217444 21 H 0.172805 22 C -0.217478 23 H 0.172828 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.625795 2 C 0.625861 3 O -0.479691 4 O -0.452563 5 O -0.452514 6 C 0.040323 7 C 0.040340 12 C 0.042756 14 C 0.042786 16 C 0.028128 18 C 0.028069 20 C -0.044640 22 C -0.044650 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.347822 2 C -0.347570 3 O -0.205468 4 O 0.388776 5 O 0.388991 6 C -0.890244 7 C -0.889974 8 H 0.340788 9 H 0.592600 10 H 0.340620 11 H 0.592556 12 C -0.408072 13 H 0.617382 14 C -0.408074 15 H 0.617409 16 C -0.669922 17 H 0.502456 18 C -0.669976 19 H 0.502657 20 C -0.565896 21 H 0.542439 22 C -0.566158 23 H 0.542500 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.347822 2 C -0.347570 3 O -0.205468 4 O 0.388776 5 O 0.388991 6 C 0.043144 7 C 0.043203 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.209310 13 H 0.000000 14 C 0.209335 15 H 0.000000 16 C -0.167466 17 H 0.000000 18 C -0.167318 19 H 0.000000 20 C -0.023457 21 H 0.000000 22 C -0.023658 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1840.0672 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0112 Y= -0.0023 Z= -1.5972 Tot= 5.2595 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.8054 YY= -81.5085 ZZ= -68.5211 XY= 0.0005 XZ= -1.5788 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8604 YY= -4.5635 ZZ= 8.4239 XY= 0.0005 XZ= -1.5788 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1601 YYY= -0.0272 ZZZ= 1.2458 XYY= -25.4155 XXY= 0.0185 XXZ= -10.3866 XZZ= 0.4193 YZZ= 0.0017 YYZ= -4.0386 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1174.1357 YYYY= -838.3732 ZZZZ= -407.5141 XXXY= 0.0337 XXXZ= 8.8199 YYYX= -0.0161 YYYZ= 0.0033 ZZZX= 3.9182 ZZZY= -0.0095 XXYY= -358.9119 XXZZ= -243.6832 YYZZ= -188.3593 XXYZ= 0.0167 YYXZ= 1.1766 ZZXY= -0.0006 N-N= 8.242961976468D+02 E-N=-3.076305098587D+03 KE= 6.076176457928D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 212.153 0.001 235.397 6.990 -0.027 131.787 Calling FoFJK, ICntrl= 100147 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 0.006821734 -0.019452054 -0.010618958 2 6 0.006766969 0.019397140 -0.010603615 3 8 -0.010232514 -0.000013289 0.009430900 4 8 -0.006223052 -0.016095996 0.004715650 5 8 -0.006259056 0.016155447 0.004727432 6 6 0.005960971 0.006498100 -0.008169079 7 6 0.006004463 -0.006513812 -0.008140699 8 1 -0.007151115 -0.004142123 0.003006112 9 1 0.004718812 -0.003568769 0.006120905 10 1 -0.007169346 0.004138279 0.003015552 11 1 0.004703980 0.003572938 0.006130101 12 6 0.009094128 -0.005491043 -0.001835897 13 1 0.005420931 0.005055017 -0.007632205 14 6 0.009084798 0.005495047 -0.001832568 15 1 0.005430604 -0.005036013 -0.007641224 16 6 -0.010490330 -0.001175789 0.012628845 17 1 -0.000812538 0.009616020 -0.000699448 18 6 -0.010484845 0.001182776 0.012658763 19 1 -0.000806327 -0.009624742 -0.000707547 20 6 -0.004776239 0.014373055 0.007585031 21 1 0.002563826 0.007357164 -0.009849385 22 6 -0.004750551 -0.014359639 0.007593712 23 1 0.002584697 -0.007367713 -0.009882377 ------------------------------------------------------------------- Cartesian Forces: Max 0.019452054 RMS 0.008143503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014856249 RMS 0.002401405 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00835 0.00023 0.00117 0.00177 0.00276 Eigenvalues --- 0.00347 0.00379 0.00410 0.00596 0.00610 Eigenvalues --- 0.00675 0.00796 0.00817 0.00962 0.01000 Eigenvalues --- 0.01094 0.01181 0.01236 0.01347 0.01356 Eigenvalues --- 0.01396 0.01567 0.01653 0.01766 0.01870 Eigenvalues --- 0.01989 0.02448 0.02474 0.02550 0.02857 Eigenvalues --- 0.03075 0.03698 0.03717 0.04265 0.05030 Eigenvalues --- 0.05772 0.06031 0.06509 0.07732 0.09983 Eigenvalues --- 0.10038 0.10059 0.10683 0.15277 0.16528 Eigenvalues --- 0.17587 0.20719 0.22248 0.24484 0.27298 Eigenvalues --- 0.27840 0.28442 0.28896 0.30485 0.30493 Eigenvalues --- 0.33521 0.35370 0.35743 0.38855 0.38903 Eigenvalues --- 0.44054 0.77052 0.77803 Eigenvectors required to have negative eigenvalues: R36 R40 R38 R42 R25 1 0.31213 0.31206 0.22616 0.22613 0.18073 R21 R37 R41 R11 R5 1 0.18070 0.17065 0.17048 0.14983 0.14969 RFO step: Lambda0=1.140993219D-04 Lambda=-7.20283664D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.988 Iteration 1 RMS(Cart)= 0.01057854 RMS(Int)= 0.00007715 Iteration 2 RMS(Cart)= 0.00004126 RMS(Int)= 0.00004517 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63712 0.00410 0.00000 0.00867 0.00875 2.64587 R2 2.25096 0.01486 0.00000 0.01963 0.01964 2.27060 R3 5.51107 0.00145 0.00000 0.07374 0.07370 5.58477 R4 4.58395 -0.00088 0.00000 0.05706 0.05701 4.64096 R5 5.35846 0.00025 0.00000 0.05937 0.05941 5.41788 R6 2.79947 0.00052 0.00000 -0.00642 -0.00645 2.79301 R7 2.63715 0.00410 0.00000 0.00867 0.00876 2.64591 R8 2.25104 0.01481 0.00000 0.01956 0.01957 2.27061 R9 5.51122 0.00145 0.00000 0.07368 0.07364 5.58487 R10 4.58479 -0.00088 0.00000 0.05700 0.05695 4.64174 R11 5.36033 0.00025 0.00000 0.05928 0.05933 5.41966 R12 2.79939 0.00053 0.00000 -0.00636 -0.00639 2.79300 R13 5.02930 0.00107 0.00000 0.07007 0.07025 5.09955 R14 5.02386 0.00107 0.00000 0.07039 0.07057 5.09443 R15 5.07854 0.00270 0.00000 0.05058 0.05048 5.12902 R16 5.08043 0.00273 0.00000 0.05065 0.05055 5.13098 R17 2.94565 0.00425 0.00000 0.00258 0.00253 2.94818 R18 2.03901 0.00879 0.00000 0.02508 0.02505 2.06406 R19 2.04992 0.00840 0.00000 0.02288 0.02288 2.07280 R20 2.87021 0.00067 0.00000 -0.00770 -0.00781 2.86240 R21 5.49215 -0.00008 0.00000 0.03979 0.03979 5.53195 R22 2.03896 0.00881 0.00000 0.02513 0.02510 2.06405 R23 2.04993 0.00840 0.00000 0.02287 0.02287 2.07280 R24 2.87009 0.00068 0.00000 -0.00756 -0.00768 2.86241 R25 5.49205 -0.00007 0.00000 0.03990 0.03990 5.53195 R26 2.02796 0.01064 0.00000 0.02566 0.02566 2.05361 R27 2.64114 0.00671 0.00000 0.01152 0.01155 2.65269 R28 2.58898 0.01194 0.00000 0.03526 0.03528 2.62426 R29 5.15402 0.00378 0.00000 0.06473 0.06477 5.21880 R30 5.23222 0.00291 0.00000 0.06741 0.06738 5.29960 R31 2.02796 0.01064 0.00000 0.02566 0.02566 2.05361 R32 2.58897 0.01195 0.00000 0.03525 0.03526 2.62423 R33 5.15488 0.00379 0.00000 0.06469 0.06472 5.21960 R34 5.23378 0.00291 0.00000 0.06726 0.06723 5.30101 R35 2.02954 0.00643 0.00000 0.02367 0.02368 2.05321 R36 4.27179 -0.00145 0.00000 0.04077 0.04078 4.31257 R37 4.73675 0.00198 0.00000 0.05362 0.05364 4.79039 R38 4.98389 0.00224 0.00000 0.04374 0.04373 5.02762 R39 2.02951 0.00643 0.00000 0.02370 0.02370 2.05321 R40 4.27239 -0.00146 0.00000 0.04072 0.04073 4.31312 R41 4.73644 0.00198 0.00000 0.05364 0.05366 4.79009 R42 4.98467 0.00224 0.00000 0.04366 0.04365 5.02832 R43 2.00943 0.00869 0.00000 0.02819 0.02820 2.03763 R44 2.59481 0.01402 0.00000 0.03910 0.03894 2.63375 R45 2.00934 0.00872 0.00000 0.02827 0.02828 2.03761 A1 2.13315 -0.00209 0.00000 -0.01260 -0.01262 2.12054 A2 1.53526 0.00073 0.00000 0.00972 0.00974 1.54500 A3 1.97323 0.00144 0.00000 0.00725 0.00724 1.98047 A4 1.86168 0.00253 0.00000 0.02003 0.02007 1.88175 A5 1.81678 0.00011 0.00000 -0.00362 -0.00361 1.81318 A6 1.79159 -0.00010 0.00000 -0.00425 -0.00423 1.78736 A7 2.28818 -0.00045 0.00000 -0.00758 -0.00764 2.28054 A8 0.83263 0.00133 0.00000 -0.01016 -0.01008 0.82255 A9 1.66901 0.00115 0.00000 -0.00954 -0.00961 1.65940 A10 2.13315 -0.00209 0.00000 -0.01262 -0.01264 2.12052 A11 1.53630 0.00073 0.00000 0.00966 0.00968 1.54599 A12 1.97377 0.00144 0.00000 0.00721 0.00719 1.98096 A13 1.86172 0.00253 0.00000 0.02002 0.02006 1.88178 A14 1.81614 0.00011 0.00000 -0.00364 -0.00363 1.81252 A15 1.79160 -0.00010 0.00000 -0.00427 -0.00425 1.78735 A16 2.28814 -0.00044 0.00000 -0.00755 -0.00761 2.28053 A17 0.83234 0.00132 0.00000 -0.01016 -0.01008 0.82226 A18 1.66897 0.00114 0.00000 -0.00958 -0.00965 1.65932 A19 1.92330 -0.00138 0.00000 -0.02079 -0.02083 1.90247 A20 1.87971 0.00035 0.00000 -0.01335 -0.01337 1.86633 A21 1.87899 0.00035 0.00000 -0.01329 -0.01332 1.86568 A22 0.91743 0.00199 0.00000 -0.00828 -0.00820 0.90924 A23 1.69556 0.00001 0.00000 -0.00343 -0.00340 1.69216 A24 2.66012 0.00023 0.00000 -0.00245 -0.00245 2.65767 A25 1.94905 -0.00022 0.00000 0.00097 0.00098 1.95003 A26 1.89418 -0.00032 0.00000 0.00368 0.00362 1.89779 A27 1.96503 0.00167 0.00000 0.00437 0.00434 1.96937 A28 1.53852 0.00089 0.00000 0.00359 0.00356 1.54208 A29 1.85449 -0.00001 0.00000 -0.00394 -0.00392 1.85057 A30 1.94434 -0.00107 0.00000 -0.00803 -0.00805 1.93630 A31 1.43877 0.00008 0.00000 -0.00963 -0.00962 1.42915 A32 1.84980 -0.00013 0.00000 0.00293 0.00296 1.85277 A33 2.71898 -0.00051 0.00000 0.00287 0.00275 2.72173 A34 1.69708 0.00000 0.00000 -0.00355 -0.00353 1.69356 A35 2.65882 0.00023 0.00000 -0.00240 -0.00240 2.65642 A36 1.94898 -0.00022 0.00000 0.00101 0.00101 1.95000 A37 1.89411 -0.00032 0.00000 0.00375 0.00369 1.89780 A38 1.96508 0.00167 0.00000 0.00435 0.00433 1.96941 A39 1.53918 0.00089 0.00000 0.00352 0.00349 1.54267 A40 1.85449 -0.00001 0.00000 -0.00399 -0.00397 1.85052 A41 1.94448 -0.00107 0.00000 -0.00810 -0.00811 1.93637 A42 1.43853 0.00008 0.00000 -0.00963 -0.00962 1.42891 A43 1.84974 -0.00013 0.00000 0.00296 0.00299 1.85272 A44 2.71861 -0.00051 0.00000 0.00287 0.00276 2.72137 A45 0.87527 0.00267 0.00000 -0.00902 -0.00894 0.86633 A46 1.91258 -0.00107 0.00000 0.00695 0.00690 1.91949 A47 2.16055 0.00043 0.00000 0.00424 0.00424 2.16479 A48 0.87556 0.00268 0.00000 -0.00904 -0.00896 0.86660 A49 1.91417 -0.00108 0.00000 0.00685 0.00680 1.92097 A50 2.15998 0.00043 0.00000 0.00428 0.00428 2.16425 A51 2.08356 0.00036 0.00000 0.00325 0.00328 2.08684 A52 2.09584 0.00069 0.00000 0.00157 0.00153 2.09737 A53 1.96583 0.00043 0.00000 -0.00413 -0.00413 1.96170 A54 1.57808 -0.00103 0.00000 -0.00465 -0.00465 1.57343 A55 2.07673 -0.00103 0.00000 -0.00569 -0.00569 2.07104 A56 1.56631 0.00071 0.00000 0.00275 0.00270 1.56901 A57 1.79702 0.00177 0.00000 0.00392 0.00387 1.80089 A58 2.08351 0.00036 0.00000 0.00327 0.00331 2.08682 A59 2.07679 -0.00103 0.00000 -0.00574 -0.00574 2.07105 A60 1.56629 0.00071 0.00000 0.00271 0.00266 1.56895 A61 1.79740 0.00178 0.00000 0.00387 0.00381 1.80121 A62 2.09585 0.00069 0.00000 0.00160 0.00156 2.09741 A63 1.96605 0.00043 0.00000 -0.00412 -0.00412 1.96193 A64 1.57846 -0.00103 0.00000 -0.00467 -0.00466 1.57380 A65 2.17821 -0.00077 0.00000 -0.00443 -0.00442 2.17380 A66 1.51489 0.00080 0.00000 0.00296 0.00293 1.51783 A67 0.84494 0.00183 0.00000 -0.00569 -0.00563 0.83931 A68 2.08755 -0.00045 0.00000 -0.00086 -0.00084 2.08671 A69 2.02418 0.00160 0.00000 0.00327 0.00324 2.02742 A70 2.14882 0.00226 0.00000 0.00589 0.00587 2.15469 A71 2.09546 -0.00101 0.00000 -0.00472 -0.00472 2.09074 A72 1.43081 -0.00116 0.00000 -0.00456 -0.00452 1.42629 A73 2.17793 -0.00077 0.00000 -0.00439 -0.00437 2.17356 A74 1.51583 0.00079 0.00000 0.00284 0.00282 1.51866 A75 0.84468 0.00183 0.00000 -0.00564 -0.00557 0.83911 A76 2.08741 -0.00045 0.00000 -0.00079 -0.00077 2.08664 A77 2.02434 0.00160 0.00000 0.00318 0.00315 2.02749 A78 2.14846 0.00227 0.00000 0.00593 0.00591 2.15437 A79 2.09540 -0.00101 0.00000 -0.00470 -0.00469 2.09071 A80 1.43042 -0.00117 0.00000 -0.00454 -0.00450 1.42592 A81 2.19438 0.00270 0.00000 0.01301 0.01301 2.20739 A82 1.53283 0.00063 0.00000 0.01347 0.01351 1.54634 A83 2.08971 0.00124 0.00000 0.00312 0.00310 2.09281 A84 1.88509 -0.00182 0.00000 -0.00981 -0.00983 1.87526 A85 0.91673 0.00183 0.00000 -0.00476 -0.00473 0.91200 A86 0.81511 0.00148 0.00000 -0.00349 -0.00348 0.81163 A87 2.10982 0.00005 0.00000 -0.00343 -0.00345 2.10638 A88 1.60241 -0.00089 0.00000 -0.00355 -0.00352 1.59889 A89 0.81282 0.00268 0.00000 0.00051 0.00048 0.81331 A90 1.57561 -0.00071 0.00000 -0.00277 -0.00272 1.57289 A91 1.87458 0.00006 0.00000 -0.00537 -0.00534 1.86924 A92 1.31830 -0.00105 0.00000 0.00105 0.00103 1.31932 A93 2.28938 0.00125 0.00000 -0.00386 -0.00384 2.28553 A94 2.20946 0.00054 0.00000 0.00272 0.00272 2.21218 A95 2.19473 0.00270 0.00000 0.01299 0.01299 2.20772 A96 1.53400 0.00063 0.00000 0.01338 0.01343 1.54743 A97 1.88507 -0.00182 0.00000 -0.00983 -0.00986 1.87522 A98 2.08961 0.00124 0.00000 0.00318 0.00316 2.09277 A99 0.91663 0.00183 0.00000 -0.00476 -0.00472 0.91191 A100 0.81511 0.00148 0.00000 -0.00352 -0.00351 0.81160 A101 1.60307 -0.00089 0.00000 -0.00356 -0.00353 1.59955 A102 2.10923 0.00005 0.00000 -0.00341 -0.00343 2.10580 A103 0.81267 0.00268 0.00000 0.00053 0.00050 0.81317 A104 1.57497 -0.00071 0.00000 -0.00269 -0.00264 1.57233 A105 1.87457 0.00006 0.00000 -0.00534 -0.00531 1.86926 A106 2.28927 0.00126 0.00000 -0.00382 -0.00380 2.28547 A107 1.31741 -0.00105 0.00000 0.00112 0.00110 1.31851 A108 2.20953 0.00053 0.00000 0.00268 0.00268 2.21221 D1 3.04239 0.00061 0.00000 0.00548 0.00545 3.04784 D2 -2.03402 -0.00051 0.00000 -0.00390 -0.00381 -2.03782 D3 -1.40115 0.00092 0.00000 0.00570 0.00561 -1.39554 D4 -0.19437 -0.00020 0.00000 -0.00367 -0.00365 -0.19802 D5 -1.08810 0.00001 0.00000 -0.00505 -0.00504 -1.09313 D6 0.11868 -0.00111 0.00000 -0.01442 -0.01430 0.10439 D7 -0.11729 0.00027 0.00000 -0.00248 -0.00252 -0.11981 D8 1.08948 -0.00085 0.00000 -0.01185 -0.01178 1.07771 D9 0.60546 0.00057 0.00000 0.00929 0.00930 0.61475 D10 -2.16550 0.00119 0.00000 0.02050 0.02046 -2.14504 D11 2.74806 -0.00138 0.00000 -0.00155 -0.00155 2.74651 D12 -0.02290 -0.00076 0.00000 0.00966 0.00961 -0.01329 D13 1.40329 0.00176 0.00000 0.01889 0.01891 1.42220 D14 -2.70004 0.00078 0.00000 0.01335 0.01338 -2.68665 D15 2.14997 0.00293 0.00000 0.02247 0.02248 2.17246 D16 -2.54839 -0.00001 0.00000 0.00427 0.00428 -2.54411 D17 -0.36853 -0.00099 0.00000 -0.00126 -0.00125 -0.36978 D18 -1.80171 0.00115 0.00000 0.00785 0.00785 -1.79386 D19 2.38810 0.00133 0.00000 0.01081 0.01081 2.39891 D20 -1.71523 0.00035 0.00000 0.00528 0.00528 -1.70995 D21 3.13478 0.00249 0.00000 0.01439 0.01438 -3.13403 D22 -1.74261 0.00093 0.00000 0.00737 0.00752 -1.73509 D23 -2.24845 -0.00129 0.00000 0.00341 0.00348 -2.24498 D24 2.77871 -0.00017 0.00000 -0.00537 -0.00533 2.77338 D25 0.07062 -0.00014 0.00000 0.00229 0.00233 0.07295 D26 1.37867 0.00053 0.00000 -0.00159 -0.00147 1.37720 D27 0.87283 -0.00169 0.00000 -0.00555 -0.00551 0.86732 D28 -0.38320 -0.00057 0.00000 -0.01433 -0.01432 -0.39751 D29 -3.09129 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-0.01347 -0.01350 2.68822 D48 -2.14967 -0.00293 0.00000 -0.02246 -0.02248 -2.17215 D49 2.55025 0.00000 0.00000 -0.00435 -0.00436 2.54589 D50 0.36982 0.00099 0.00000 0.00123 0.00121 0.37103 D51 1.80162 -0.00116 0.00000 -0.00776 -0.00777 1.79385 D52 -2.38825 -0.00133 0.00000 -0.01086 -0.01085 -2.39910 D53 1.71451 -0.00035 0.00000 -0.00528 -0.00528 1.70923 D54 -3.13688 -0.00249 0.00000 -0.01427 -0.01426 3.13205 D55 1.74231 -0.00093 0.00000 -0.00736 -0.00750 1.73481 D56 2.24920 0.00129 0.00000 -0.00346 -0.00353 2.24567 D57 -0.07023 0.00013 0.00000 -0.00234 -0.00238 -0.07261 D58 -2.77826 0.00017 0.00000 0.00534 0.00529 -2.77297 D59 -1.37923 -0.00053 0.00000 0.00171 0.00159 -1.37763 D60 -0.87234 0.00169 0.00000 0.00561 0.00557 -0.86677 D61 3.09141 0.00053 0.00000 0.00673 0.00671 3.09813 D62 0.38338 0.00056 0.00000 0.01441 0.01439 0.39777 D63 0.25843 -0.00149 0.00000 -0.01379 -0.01376 0.24467 D64 0.76531 0.00073 0.00000 -0.00990 -0.00979 0.75553 D65 -1.55412 -0.00043 0.00000 -0.00877 -0.00864 -1.56276 D66 2.02104 -0.00039 0.00000 -0.00110 -0.00097 2.02007 D67 -2.33258 -0.00093 0.00000 0.01031 0.01027 -2.32232 D68 -0.27026 0.00033 0.00000 0.01097 0.01093 -0.25933 D69 -2.97254 -0.00171 0.00000 0.00346 0.00344 -2.96910 D70 -0.91022 -0.00045 0.00000 0.00412 0.00411 -0.90611 D71 2.33282 0.00093 0.00000 -0.01035 -0.01030 2.32252 D72 0.27245 -0.00034 0.00000 -0.01111 -0.01107 0.26138 D73 2.97108 0.00171 0.00000 -0.00342 -0.00340 2.96768 D74 0.91071 0.00045 0.00000 -0.00418 -0.00417 0.90654 D75 -0.00064 0.00000 0.00000 0.00003 0.00003 -0.00062 D76 0.92424 0.00015 0.00000 -0.00424 -0.00423 0.92001 D77 2.96267 -0.00019 0.00000 -0.00622 -0.00622 2.95645 D78 -1.27855 0.00043 0.00000 0.00237 0.00242 -1.27613 D79 -0.49138 -0.00033 0.00000 0.00482 0.00484 -0.48655 D80 -0.92530 -0.00015 0.00000 0.00426 0.00425 -0.92105 D81 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00042 D82 2.03801 -0.00034 0.00000 -0.00199 -0.00200 2.03601 D83 -2.20321 0.00028 0.00000 0.00661 0.00664 -2.19656 D84 -1.41604 -0.00047 0.00000 0.00906 0.00906 -1.40698 D85 -2.96381 0.00019 0.00000 0.00626 0.00626 -2.95755 D86 -2.03892 0.00034 0.00000 0.00199 0.00200 -2.03692 D87 -0.00050 0.00000 0.00000 0.00001 0.00001 -0.00049 D88 2.04147 0.00062 0.00000 0.00860 0.00865 2.05012 D89 2.82864 -0.00014 0.00000 0.01105 0.01107 2.83970 D90 1.27732 -0.00043 0.00000 -0.00227 -0.00232 1.27500 D91 2.20221 -0.00028 0.00000 -0.00654 -0.00658 2.19563 D92 -2.04255 -0.00062 0.00000 -0.00852 -0.00857 -2.05112 D93 -0.00059 0.00000 0.00000 0.00007 0.00007 -0.00052 D94 0.78658 -0.00075 0.00000 0.00252 0.00249 0.78907 D95 0.49031 0.00032 0.00000 -0.00477 -0.00478 0.48553 D96 1.41520 0.00047 0.00000 -0.00904 -0.00904 1.40616 D97 -2.82956 0.00013 0.00000 -0.01102 -0.01103 -2.84059 D98 -0.78759 0.00075 0.00000 -0.00243 -0.00239 -0.78998 D99 -0.00042 0.00000 0.00000 0.00003 0.00003 -0.00040 D100 0.86573 -0.00027 0.00000 -0.00086 -0.00090 0.86484 D101 1.81743 0.00233 0.00000 -0.00793 -0.00791 1.80951 D102 2.92814 -0.00078 0.00000 0.00171 0.00161 2.92975 D103 -2.40335 0.00181 0.00000 -0.00536 -0.00541 -2.40876 D104 -1.34817 -0.00148 0.00000 -0.00109 -0.00110 -1.34927 D105 -0.39648 0.00111 0.00000 -0.00817 -0.00812 -0.40460 D106 -0.61715 -0.00131 0.00000 -0.00065 -0.00064 -0.61780 D107 0.33454 0.00128 0.00000 -0.00772 -0.00766 0.32688 D108 0.57371 -0.00002 0.00000 0.00544 0.00544 0.57915 D109 -2.97634 0.00008 0.00000 -0.00152 -0.00151 -2.97786 D110 -1.27324 0.00100 0.00000 -0.00181 -0.00177 -1.27501 D111 2.77887 0.00015 0.00000 0.00374 0.00370 2.78257 D112 -0.77119 0.00025 0.00000 -0.00322 -0.00325 -0.77444 D113 0.93191 0.00117 0.00000 -0.00351 -0.00350 0.92841 D114 -1.49455 -0.00047 0.00000 -0.00329 -0.00328 -1.49783 D115 1.23858 -0.00037 0.00000 -0.01025 -0.01023 1.22836 D116 2.94169 0.00055 0.00000 -0.01054 -0.01048 2.93120 D117 1.55220 -0.00013 0.00000 -0.00095 -0.00089 1.55131 D118 2.63603 0.00194 0.00000 0.00425 0.00427 2.64029 D119 0.00090 0.00000 0.00000 -0.00006 -0.00006 0.00084 D120 2.36700 -0.00004 0.00000 -0.00187 -0.00182 2.36519 D121 -2.77361 -0.00050 0.00000 0.00033 0.00038 -2.77323 D122 -1.68978 0.00157 0.00000 0.00553 0.00554 -1.68424 D123 1.95828 -0.00037 0.00000 0.00122 0.00121 1.95949 D124 -1.95881 -0.00041 0.00000 -0.00059 -0.00054 -1.95935 D125 -0.79876 -0.00074 0.00000 -0.03023 -0.03023 -0.82899 D126 0.28506 0.00133 0.00000 -0.02504 -0.02507 0.25999 D127 -2.35006 -0.00061 0.00000 -0.02934 -0.02940 -2.37946 D128 0.01604 -0.00065 0.00000 -0.03115 -0.03115 -0.01511 D129 -0.86705 0.00027 0.00000 0.00099 0.00103 -0.86602 D130 -1.82001 -0.00233 0.00000 0.00814 0.00813 -1.81189 D131 -2.92934 0.00079 0.00000 -0.00166 -0.00155 -2.93089 D132 2.40088 -0.00182 0.00000 0.00549 0.00554 2.40642 D133 1.34698 0.00149 0.00000 0.00118 0.00119 1.34817 D134 0.39402 -0.00112 0.00000 0.00833 0.00828 0.40230 D135 0.61646 0.00131 0.00000 0.00070 0.00070 0.61716 D136 -0.33651 -0.00129 0.00000 0.00786 0.00779 -0.32871 D137 -0.57290 0.00002 0.00000 -0.00551 -0.00551 -0.57841 D138 2.97704 -0.00008 0.00000 0.00148 0.00147 2.97851 D139 1.27333 -0.00101 0.00000 0.00175 0.00171 1.27504 D140 -2.77812 -0.00015 0.00000 -0.00379 -0.00375 -2.78187 D141 0.77183 -0.00025 0.00000 0.00320 0.00322 0.77505 D142 -0.93189 -0.00118 0.00000 0.00347 0.00346 -0.92842 D143 1.49527 0.00048 0.00000 0.00331 0.00330 1.49857 D144 -1.23797 0.00037 0.00000 0.01029 0.01028 -1.22770 D145 -2.94169 -0.00055 0.00000 0.01057 0.01052 -2.93117 D146 -1.55172 0.00013 0.00000 0.00092 0.00087 -1.55085 D147 -2.63571 -0.00193 0.00000 -0.00424 -0.00425 -2.63996 D148 -2.36491 0.00004 0.00000 0.00170 0.00165 -2.36326 D149 0.00090 0.00000 0.00000 -0.00006 -0.00006 0.00084 D150 2.77424 0.00050 0.00000 -0.00039 -0.00044 2.77379 D151 1.69025 -0.00157 0.00000 -0.00555 -0.00557 1.68468 D152 1.96104 0.00041 0.00000 0.00039 0.00033 1.96138 D153 -1.95633 0.00037 0.00000 -0.00138 -0.00138 -1.95770 D154 0.80027 0.00074 0.00000 0.03024 0.03024 0.83051 D155 -0.28372 -0.00132 0.00000 0.02508 0.02511 -0.25860 D156 -0.01293 0.00065 0.00000 0.03102 0.03102 0.01809 D157 2.35289 0.00061 0.00000 0.02925 0.02931 2.38219 D158 -0.00011 0.00000 0.00000 0.00002 0.00002 -0.00008 D159 -2.89430 -0.00021 0.00000 0.00368 0.00368 -2.89062 D160 -2.02575 -0.00105 0.00000 0.00230 0.00231 -2.02344 D161 -1.71017 0.00004 0.00000 0.00223 0.00224 -1.70793 D162 2.89397 0.00021 0.00000 -0.00363 -0.00364 2.89033 D163 -0.00023 0.00000 0.00000 0.00002 0.00002 -0.00020 D164 0.86832 -0.00084 0.00000 -0.00136 -0.00135 0.86698 D165 1.18391 0.00025 0.00000 -0.00143 -0.00142 1.18248 D166 2.02531 0.00105 0.00000 -0.00225 -0.00227 2.02303 D167 -0.86889 0.00084 0.00000 0.00140 0.00139 -0.86750 D168 -0.00034 0.00000 0.00000 0.00002 0.00002 -0.00032 D169 0.31525 0.00109 0.00000 -0.00005 -0.00006 0.31519 D170 1.70929 -0.00004 0.00000 -0.00214 -0.00215 1.70714 D171 -1.18490 -0.00025 0.00000 0.00151 0.00151 -1.18339 D172 -0.31636 -0.00109 0.00000 0.00013 0.00014 -0.31621 D173 -0.00077 0.00000 0.00000 0.00006 0.00006 -0.00071 D174 1.83557 -0.00043 0.00000 -0.01015 -0.01010 1.82547 D175 -2.78127 -0.00075 0.00000 -0.00102 -0.00103 -2.78230 D176 -0.06483 -0.00002 0.00000 -0.00637 -0.00635 -0.07118 D177 -1.05672 -0.00059 0.00000 -0.00670 -0.00666 -1.06339 D178 0.60962 -0.00091 0.00000 0.00243 0.00241 0.61203 D179 -2.95712 -0.00018 0.00000 -0.00292 -0.00291 -2.96003 D180 -2.18829 -0.00119 0.00000 -0.00678 -0.00687 -2.19516 D181 -2.54658 0.00024 0.00000 0.00162 0.00163 -2.54494 D182 -1.45849 0.00014 0.00000 -0.00036 -0.00037 -1.45886 D183 2.12966 0.00086 0.00000 0.00387 0.00387 2.13353 D184 1.96590 -0.00205 0.00000 -0.01069 -0.01078 1.95512 D185 1.60762 -0.00062 0.00000 -0.00228 -0.00228 1.60534 D186 2.69570 -0.00072 0.00000 -0.00427 -0.00427 2.69143 D187 0.00067 0.00000 0.00000 -0.00004 -0.00004 0.00063 D188 1.05573 0.00060 0.00000 0.00678 0.00674 1.06247 D189 -0.60957 0.00091 0.00000 -0.00246 -0.00244 -0.61201 D190 2.95724 0.00018 0.00000 0.00289 0.00288 2.96012 D191 -1.83668 0.00044 0.00000 0.01023 0.01018 -1.82650 D192 2.78121 0.00075 0.00000 0.00099 0.00100 2.78221 D193 0.06483 0.00002 0.00000 0.00634 0.00632 0.07115 D194 -1.96414 0.00204 0.00000 0.01060 0.01068 -1.95346 D195 -1.60760 0.00062 0.00000 0.00227 0.00226 -1.60534 D196 -2.69581 0.00072 0.00000 0.00431 0.00431 -2.69150 D197 0.00067 0.00000 0.00000 -0.00004 -0.00004 0.00063 D198 2.19005 0.00118 0.00000 0.00668 0.00676 2.19682 D199 2.54660 -0.00025 0.00000 -0.00165 -0.00166 2.54494 D200 1.45839 -0.00014 0.00000 0.00039 0.00039 1.45878 D201 -2.12832 -0.00086 0.00000 -0.00396 -0.00396 -2.13228 D202 -1.90311 -0.00041 0.00000 -0.00469 -0.00469 -1.90780 D203 1.90171 0.00042 0.00000 0.00485 0.00485 1.90656 D204 -0.00023 0.00000 0.00000 0.00003 0.00003 -0.00020 D205 -1.31789 -0.00034 0.00000 -0.01515 -0.01515 -1.33304 D206 -2.23428 -0.00216 0.00000 -0.01036 -0.01039 -2.24468 D207 -1.79660 0.00010 0.00000 -0.00827 -0.00832 -1.80492 D208 -1.80602 0.00020 0.00000 -0.00750 -0.00754 -1.81355 D209 2.66965 0.00012 0.00000 -0.00852 -0.00853 2.66112 D210 1.31717 0.00034 0.00000 0.01522 0.01522 1.33239 D211 -0.00048 0.00000 0.00000 0.00004 0.00004 -0.00045 D212 -0.91688 -0.00182 0.00000 0.00483 0.00479 -0.91209 D213 -0.47920 0.00044 0.00000 0.00691 0.00687 -0.47233 D214 -0.48861 0.00053 0.00000 0.00769 0.00765 -0.48096 D215 -2.29613 0.00046 0.00000 0.00667 0.00666 -2.28947 D216 2.23370 0.00216 0.00000 0.01042 0.01045 2.24416 D217 0.91605 0.00182 0.00000 -0.00477 -0.00473 0.91132 D218 -0.00035 0.00000 0.00000 0.00002 0.00002 -0.00032 D219 0.43733 0.00226 0.00000 0.00211 0.00210 0.43944 D220 0.42792 0.00235 0.00000 0.00289 0.00288 0.43080 D221 -1.37960 0.00228 0.00000 0.00187 0.00189 -1.37771 D222 1.79543 -0.00010 0.00000 0.00838 0.00843 1.80386 D223 0.47778 -0.00044 0.00000 -0.00680 -0.00675 0.47102 D224 -0.43862 -0.00226 0.00000 -0.00201 -0.00200 -0.44062 D225 -0.00094 0.00000 0.00000 0.00008 0.00008 -0.00086 D226 -0.01035 0.00009 0.00000 0.00085 0.00086 -0.00949 D227 -1.81787 0.00002 0.00000 -0.00017 -0.00013 -1.81800 D228 1.80394 -0.00019 0.00000 0.00770 0.00774 1.81167 D229 0.48628 -0.00053 0.00000 -0.00749 -0.00744 0.47884 D230 -0.43011 -0.00235 0.00000 -0.00270 -0.00269 -0.43280 D231 0.00757 -0.00009 0.00000 -0.00061 -0.00061 0.00695 D232 -0.00185 0.00000 0.00000 0.00017 0.00017 -0.00168 D233 -1.80937 -0.00007 0.00000 -0.00085 -0.00082 -1.81019 D234 -2.67024 -0.00012 0.00000 0.00859 0.00860 -2.66164 D235 2.29529 -0.00046 0.00000 -0.00659 -0.00658 2.28871 D236 1.37889 -0.00228 0.00000 -0.00180 -0.00182 1.37707 D237 1.81657 -0.00002 0.00000 0.00029 0.00025 1.81683 D238 1.80716 0.00007 0.00000 0.00106 0.00103 1.80820 D239 -0.00036 0.00000 0.00000 0.00004 0.00004 -0.00031 Item Value Threshold Converged? Maximum Force 0.014856 0.000450 NO RMS Force 0.002401 0.000300 NO Maximum Displacement 0.068307 0.001800 NO RMS Displacement 0.010568 0.001200 NO Predicted change in Energy=-3.884830D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.460658 1.139525 -0.216213 2 6 0 -1.459717 -1.140283 -0.216490 3 8 0 -2.003405 -0.000666 0.388574 4 8 0 -1.841935 -2.243853 0.065952 5 8 0 -1.843752 2.242720 0.066484 6 6 0 0.956256 -0.780971 1.447321 7 6 0 0.954601 0.779137 1.448314 8 1 0 -0.007252 -1.186558 1.763817 9 1 0 1.689523 -1.132980 2.183224 10 1 0 -0.009909 1.182238 1.764925 11 1 0 1.686757 1.131767 2.185023 12 6 0 2.318178 0.703596 -0.657216 13 1 0 2.874694 1.240850 -1.420511 14 6 0 2.319229 -0.700147 -0.658321 15 1 0 2.876490 -1.235346 -1.422517 16 6 0 1.377540 1.368357 0.118528 17 1 0 1.246173 2.441052 0.006357 18 6 0 1.379760 -1.367540 0.116554 19 1 0 1.250060 -2.440264 0.002748 20 6 0 -0.399970 0.697011 -1.145515 21 1 0 -0.086830 1.342420 -1.950527 22 6 0 -0.399503 -0.696710 -1.145820 23 1 0 -0.086194 -1.341583 -1.951188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.279808 0.000000 3 O 1.400134 1.400153 0.000000 4 O 3.416465 1.201553 2.272014 0.000000 5 O 1.201548 3.416470 2.272006 4.486573 0.000000 6 C 3.506725 2.955385 3.238737 3.446458 4.346201 7 C 2.955335 3.504950 3.237428 4.343962 3.447072 8 H 3.382834 2.456301 2.698567 2.714163 4.244245 9 H 4.565656 3.959343 4.259182 4.264748 5.325408 10 H 2.455892 3.379653 2.695854 4.240392 2.715198 11 H 3.958815 4.563965 4.257573 5.323245 4.264611 12 C 3.829375 4.226892 4.501749 5.149463 4.496032 13 H 4.500653 5.089851 5.348832 6.049737 5.047636 14 C 4.226984 3.830061 4.502270 4.496986 5.149389 15 H 5.089797 4.501802 5.349567 5.049372 6.049359 16 C 2.867016 3.802044 3.657587 4.838992 3.338254 17 H 3.011718 4.494159 4.082626 5.611443 3.096867 18 C 3.803166 2.867959 3.658981 3.339132 4.840197 19 H 4.495644 3.013454 4.084793 3.098871 5.613026 20 C 1.477998 2.315556 2.326196 3.492219 2.437758 21 H 2.221805 3.324984 3.308858 4.473023 2.822348 22 C 2.315594 1.477992 2.326229 2.437755 3.492246 23 H 3.324934 2.221770 3.308814 2.822334 4.472945 6 7 8 9 10 6 C 0.000000 7 C 1.560109 0.000000 8 H 1.092254 2.211031 0.000000 9 H 1.096880 2.176326 1.748662 0.000000 10 H 2.211004 1.092251 2.368797 2.902288 0.000000 11 H 2.176328 1.096878 2.902019 2.264750 1.748629 12 C 2.913391 2.509643 3.852494 3.440395 3.393501 13 H 3.999078 3.482829 4.933343 4.475110 4.297833 14 C 2.509573 2.913486 3.393503 2.942491 3.852321 15 H 3.482775 3.999183 4.297799 3.797465 4.933132 16 C 2.561793 1.514724 3.339493 3.258372 2.161082 17 H 3.541449 2.219508 4.221290 4.208208 2.500983 18 C 1.514714 2.561751 2.161026 2.102879 3.339112 19 H 2.219541 3.541397 2.500795 2.580038 4.220818 20 C 3.278197 2.927381 3.488018 4.335361 2.976282 21 H 4.140313 3.599165 4.494265 5.135264 3.719699 22 C 2.927381 3.277385 2.976542 3.954352 3.486354 23 H 3.598729 4.139725 3.719076 4.504448 4.492770 11 12 13 14 15 11 H 0.000000 12 C 2.942847 0.000000 13 H 3.797759 1.086725 0.000000 14 C 3.441008 1.403744 2.157995 0.000000 15 H 4.475828 2.157984 2.476197 1.086726 0.000000 16 C 2.102853 1.388699 2.150900 2.401870 3.376528 17 H 2.579714 2.146689 2.475584 3.385317 4.267964 18 C 3.258734 2.401864 3.376551 1.388685 2.150910 19 H 4.208614 3.385304 4.267985 2.146658 2.475577 20 C 3.954229 2.761668 3.330887 3.095715 3.813912 21 H 4.504749 2.804427 3.010292 3.410424 3.962945 22 C 4.334781 3.096027 3.814442 2.762096 3.331490 23 H 5.135081 3.411470 3.964522 2.805174 3.011357 16 17 18 19 20 16 C 0.000000 17 H 1.086515 0.000000 18 C 2.735898 3.812526 0.000000 19 H 3.812512 4.881318 1.086513 0.000000 20 C 2.282116 2.660503 3.003768 3.726070 0.000000 21 H 2.534963 2.610227 3.710470 4.462203 1.078265 22 C 3.003491 3.725763 2.282406 2.660873 1.393721 23 H 3.710797 4.462680 2.534807 2.609700 2.214369 21 22 23 21 H 0.000000 22 C 2.214356 0.000000 23 H 2.684004 1.078259 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455743 -1.139571 -0.207148 2 6 0 1.454865 1.140237 -0.207396 3 8 0 1.995286 0.000596 0.400544 4 8 0 1.835600 2.243792 0.077098 5 8 0 1.837294 -2.242780 0.077573 6 6 0 -0.969962 0.780965 1.443493 7 6 0 -0.968354 -0.779143 1.444472 8 1 0 -0.008146 1.186521 1.765133 9 1 0 -1.707137 1.132982 2.175478 10 1 0 -0.005559 -1.182275 1.766219 11 1 0 -1.704440 -1.131765 2.177257 12 6 0 -2.320673 -0.703534 -0.668304 13 1 0 -2.873123 -1.240761 -1.434567 14 6 0 -2.321681 0.700209 -0.669394 15 1 0 -2.874841 1.235435 -1.436544 16 6 0 -1.384206 -1.368332 0.112438 17 1 0 -1.252272 -2.441028 0.000954 18 6 0 -1.386342 1.367565 0.110493 19 1 0 -1.256008 2.440287 -0.002602 20 6 0 0.400042 -0.697014 -1.142091 21 1 0 0.091185 -1.342403 -1.948772 22 6 0 0.399614 0.696707 -1.142377 23 1 0 0.090624 1.341601 -1.949396 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1944300 0.8821017 0.6752681 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.5638992415 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (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) (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) (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) (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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678799060 A.U. after 13 cycles Convg = 0.5109D-08 -V/T = 2.0091 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 -0.000955507 -0.001559832 -0.001804762 2 6 -0.000960366 0.001553428 -0.001808303 3 8 -0.001590813 -0.000002736 0.000426301 4 8 -0.000511137 -0.001015244 0.000031277 5 8 -0.000515686 0.001020045 0.000030735 6 6 0.002151978 0.001352792 -0.000550074 7 6 0.002161673 -0.001350993 -0.000547725 8 1 0.000416058 -0.000536420 0.000828272 9 1 -0.000452179 -0.000849242 0.000851346 10 1 0.000418211 0.000541516 0.000831685 11 1 -0.000453712 0.000844569 0.000852330 12 6 0.001714925 -0.000843981 0.000078753 13 1 0.000332846 0.000366054 -0.000478061 14 6 0.001711225 0.000844211 0.000080692 15 1 0.000334082 -0.000365423 -0.000477928 16 6 -0.001065862 -0.000241827 0.000792009 17 1 0.000236770 0.000685385 0.000169671 18 6 -0.001065239 0.000243040 0.000793197 19 1 0.000234617 -0.000685957 0.000170875 20 6 -0.000387017 0.002033270 0.001155426 21 1 -0.000691178 0.000528227 -0.001285271 22 6 -0.000377812 -0.002034048 0.001148577 23 1 -0.000685877 -0.000526834 -0.001289020 ------------------------------------------------------------------- Cartesian Forces: Max 0.002161673 RMS 0.000983416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001252340 RMS 0.000202710 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00799 0.00023 0.00117 0.00177 0.00279 Eigenvalues --- 0.00371 0.00379 0.00415 0.00610 0.00628 Eigenvalues --- 0.00675 0.00795 0.00817 0.00962 0.00999 Eigenvalues --- 0.01094 0.01181 0.01244 0.01347 0.01355 Eigenvalues --- 0.01396 0.01569 0.01658 0.01766 0.01870 Eigenvalues --- 0.01991 0.02447 0.02475 0.02550 0.02857 Eigenvalues --- 0.03075 0.03698 0.03717 0.04265 0.05030 Eigenvalues --- 0.05776 0.06030 0.06509 0.07732 0.09982 Eigenvalues --- 0.10037 0.10045 0.10684 0.15261 0.16527 Eigenvalues --- 0.17585 0.20672 0.22247 0.24485 0.27298 Eigenvalues --- 0.27793 0.28345 0.28896 0.30443 0.30491 Eigenvalues --- 0.33469 0.35370 0.35721 0.38855 0.38865 Eigenvalues --- 0.43938 0.77050 0.77721 Eigenvectors required to have negative eigenvalues: R36 R40 R38 R42 R25 1 0.31121 0.31115 0.22406 0.22404 0.17953 R21 R37 R41 R11 R5 1 0.17949 0.16617 0.16599 0.14223 0.14206 RFO step: Lambda0=4.894780321D-06 Lambda=-6.81200608D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00928064 RMS(Int)= 0.00008439 Iteration 2 RMS(Cart)= 0.00005238 RMS(Int)= 0.00006196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64587 0.00029 0.00000 0.00013 -0.00006 2.64581 R2 2.27060 0.00083 0.00000 0.00147 0.00137 2.27197 R3 5.58477 0.00056 0.00000 0.08120 0.08115 5.66593 R4 4.64096 0.00034 0.00000 0.07450 0.07458 4.71554 R5 5.41788 0.00029 0.00000 0.06753 0.06753 5.48541 R6 2.79301 -0.00004 0.00000 0.00122 0.00135 2.79436 R7 2.64591 0.00029 0.00000 0.00014 -0.00005 2.64586 R8 2.27061 0.00083 0.00000 0.00146 0.00137 2.27197 R9 5.58487 0.00056 0.00000 0.08118 0.08113 5.66600 R10 4.64174 0.00034 0.00000 0.07437 0.07444 4.71618 R11 5.41966 0.00029 0.00000 0.06708 0.06708 5.48674 R12 2.79300 -0.00004 0.00000 0.00122 0.00134 2.79435 R13 5.09955 0.00054 0.00000 0.09616 0.09633 5.19588 R14 5.09443 0.00054 0.00000 0.09747 0.09763 5.19206 R15 5.12902 0.00053 0.00000 0.09667 0.09667 5.22569 R16 5.13098 0.00053 0.00000 0.09620 0.09621 5.22719 R17 2.94818 0.00024 0.00000 -0.00237 -0.00250 2.94568 R18 2.06406 0.00061 0.00000 0.00268 0.00260 2.06666 R19 2.07280 0.00054 0.00000 0.00226 0.00226 2.07507 R20 2.86240 0.00001 0.00000 -0.00067 -0.00075 2.86165 R21 5.53195 0.00013 0.00000 0.01996 0.01993 5.55187 R22 2.06405 0.00061 0.00000 0.00269 0.00261 2.06667 R23 2.07280 0.00054 0.00000 0.00226 0.00226 2.07506 R24 2.86241 0.00001 0.00000 -0.00067 -0.00075 2.86167 R25 5.53195 0.00013 0.00000 0.01989 0.01986 5.55180 R26 2.05361 0.00069 0.00000 0.00231 0.00231 2.05593 R27 2.65269 0.00028 0.00000 0.00107 0.00106 2.65375 R28 2.62426 0.00103 0.00000 0.00381 0.00378 2.62804 R29 5.21880 0.00058 0.00000 0.03003 0.03003 5.24883 R30 5.29960 0.00065 0.00000 0.03860 0.03862 5.33822 R31 2.05361 0.00069 0.00000 0.00231 0.00231 2.05593 R32 2.62423 0.00103 0.00000 0.00381 0.00378 2.62801 R33 5.21960 0.00058 0.00000 0.02986 0.02986 5.24946 R34 5.30101 0.00065 0.00000 0.03820 0.03822 5.33923 R35 2.05321 0.00045 0.00000 0.00200 0.00196 2.05517 R36 4.31257 -0.00006 0.00000 0.02225 0.02225 4.33483 R37 4.79039 0.00032 0.00000 0.03127 0.03133 4.82171 R38 5.02762 0.00021 0.00000 0.02794 0.02795 5.05557 R39 2.05321 0.00045 0.00000 0.00200 0.00197 2.05518 R40 4.31312 -0.00006 0.00000 0.02222 0.02223 4.33535 R41 4.79009 0.00032 0.00000 0.03143 0.03148 4.82157 R42 5.02832 0.00021 0.00000 0.02788 0.02788 5.05620 R43 2.03763 0.00062 0.00000 0.00343 0.00339 2.04101 R44 2.63375 0.00125 0.00000 0.00555 0.00559 2.63934 R45 2.03761 0.00063 0.00000 0.00344 0.00340 2.04101 A1 2.12054 -0.00014 0.00000 -0.00031 -0.00045 2.12008 A2 1.54500 0.00009 0.00000 0.01303 0.01302 1.55802 A3 1.98047 0.00010 0.00000 0.00663 0.00668 1.98715 A4 1.88175 0.00023 0.00000 0.00348 0.00359 1.88534 A5 1.81318 0.00002 0.00000 0.00956 0.00953 1.82271 A6 1.78736 -0.00001 0.00000 0.00637 0.00639 1.79375 A7 2.28054 -0.00009 0.00000 -0.00308 -0.00305 2.27749 A8 0.82255 0.00001 0.00000 -0.01257 -0.01241 0.81013 A9 1.65940 -0.00005 0.00000 -0.02469 -0.02459 1.63481 A10 2.12052 -0.00014 0.00000 -0.00032 -0.00046 2.12005 A11 1.54599 0.00009 0.00000 0.01277 0.01276 1.55875 A12 1.98096 0.00010 0.00000 0.00651 0.00656 1.98752 A13 1.88178 0.00023 0.00000 0.00347 0.00358 1.88536 A14 1.81252 0.00002 0.00000 0.00967 0.00965 1.82216 A15 1.78735 -0.00001 0.00000 0.00632 0.00633 1.79369 A16 2.28053 -0.00009 0.00000 -0.00306 -0.00303 2.27750 A17 0.82226 0.00001 0.00000 -0.01249 -0.01233 0.80993 A18 1.65932 -0.00006 0.00000 -0.02464 -0.02454 1.63478 A19 1.90247 -0.00012 0.00000 -0.00310 -0.00314 1.89933 A20 1.86633 -0.00005 0.00000 -0.01850 -0.01834 1.84799 A21 1.86568 -0.00005 0.00000 -0.01835 -0.01819 1.84749 A22 0.90924 0.00005 0.00000 -0.01902 -0.01870 0.89053 A23 1.69216 -0.00001 0.00000 -0.00181 -0.00180 1.69037 A24 2.65767 0.00000 0.00000 -0.00645 -0.00637 2.65130 A25 1.95003 0.00000 0.00000 -0.00045 -0.00046 1.94957 A26 1.89779 0.00000 0.00000 0.00618 0.00607 1.90387 A27 1.96937 0.00012 0.00000 0.00084 0.00085 1.97021 A28 1.54208 0.00009 0.00000 0.00088 0.00089 1.54297 A29 1.85057 -0.00002 0.00000 -0.00738 -0.00732 1.84325 A30 1.93630 -0.00014 0.00000 -0.00245 -0.00246 1.93383 A31 1.42915 -0.00005 0.00000 -0.00520 -0.00524 1.42391 A32 1.85277 0.00004 0.00000 0.00317 0.00321 1.85597 A33 2.72173 -0.00003 0.00000 0.00250 0.00240 2.72413 A34 1.69356 -0.00001 0.00000 -0.00215 -0.00215 1.69141 A35 2.65642 0.00000 0.00000 -0.00615 -0.00607 2.65034 A36 1.95000 0.00000 0.00000 -0.00044 -0.00044 1.94955 A37 1.89780 0.00000 0.00000 0.00619 0.00608 1.90388 A38 1.96941 0.00012 0.00000 0.00084 0.00084 1.97025 A39 1.54267 0.00009 0.00000 0.00076 0.00077 1.54344 A40 1.85052 -0.00002 0.00000 -0.00738 -0.00732 1.84320 A41 1.93637 -0.00014 0.00000 -0.00249 -0.00251 1.93386 A42 1.42891 -0.00005 0.00000 -0.00516 -0.00520 1.42371 A43 1.85272 0.00004 0.00000 0.00319 0.00323 1.85595 A44 2.72137 -0.00003 0.00000 0.00256 0.00247 2.72384 A45 0.86633 0.00007 0.00000 -0.01722 -0.01698 0.84935 A46 1.91949 -0.00003 0.00000 0.00695 0.00679 1.92627 A47 2.16479 0.00003 0.00000 0.00012 0.00008 2.16487 A48 0.86660 0.00008 0.00000 -0.01731 -0.01706 0.84955 A49 1.92097 -0.00004 0.00000 0.00657 0.00641 1.92738 A50 2.16425 0.00003 0.00000 0.00031 0.00026 2.16452 A51 2.08684 0.00004 0.00000 0.00082 0.00083 2.08766 A52 2.09737 0.00003 0.00000 -0.00004 -0.00002 2.09735 A53 1.96170 0.00002 0.00000 0.00071 0.00070 1.96240 A54 1.57343 -0.00005 0.00000 0.00254 0.00254 1.57597 A55 2.07104 -0.00008 0.00000 -0.00069 -0.00072 2.07032 A56 1.56901 0.00009 0.00000 0.00045 0.00045 1.56946 A57 1.80089 0.00015 0.00000 -0.00163 -0.00163 1.79926 A58 2.08682 0.00005 0.00000 0.00082 0.00083 2.08765 A59 2.07105 -0.00008 0.00000 -0.00070 -0.00072 2.07033 A60 1.56895 0.00009 0.00000 0.00043 0.00043 1.56939 A61 1.80121 0.00015 0.00000 -0.00175 -0.00175 1.79946 A62 2.09741 0.00003 0.00000 -0.00005 -0.00003 2.09738 A63 1.96193 0.00002 0.00000 0.00066 0.00066 1.96259 A64 1.57380 -0.00005 0.00000 0.00246 0.00246 1.57625 A65 2.17380 -0.00003 0.00000 -0.00397 -0.00398 2.16982 A66 1.51783 0.00009 0.00000 0.00399 0.00405 1.52187 A67 0.83931 0.00007 0.00000 -0.01053 -0.01049 0.82882 A68 2.08671 -0.00008 0.00000 -0.00172 -0.00170 2.08501 A69 2.02742 0.00010 0.00000 -0.00053 -0.00057 2.02685 A70 2.15469 0.00020 0.00000 -0.00155 -0.00155 2.15314 A71 2.09074 -0.00007 0.00000 -0.00123 -0.00125 2.08949 A72 1.42629 -0.00007 0.00000 0.00533 0.00536 1.43164 A73 2.17356 -0.00003 0.00000 -0.00393 -0.00394 2.16962 A74 1.51866 0.00008 0.00000 0.00376 0.00381 1.52247 A75 0.83911 0.00007 0.00000 -0.01047 -0.01044 0.82867 A76 2.08664 -0.00008 0.00000 -0.00169 -0.00167 2.08497 A77 2.02749 0.00010 0.00000 -0.00056 -0.00060 2.02689 A78 2.15437 0.00020 0.00000 -0.00148 -0.00149 2.15289 A79 2.09071 -0.00007 0.00000 -0.00121 -0.00123 2.08948 A80 1.42592 -0.00007 0.00000 0.00545 0.00547 1.43139 A81 2.20739 0.00032 0.00000 0.01944 0.01948 2.22686 A82 1.54634 0.00017 0.00000 0.01885 0.01892 1.56526 A83 2.09281 0.00007 0.00000 -0.00675 -0.00694 2.08586 A84 1.87526 -0.00018 0.00000 -0.00204 -0.00213 1.87313 A85 0.91200 0.00010 0.00000 -0.00439 -0.00438 0.90762 A86 0.81163 0.00008 0.00000 -0.00367 -0.00368 0.80795 A87 2.10638 0.00005 0.00000 0.00313 0.00316 2.10954 A88 1.59889 -0.00009 0.00000 -0.00072 -0.00074 1.59816 A89 0.81331 0.00019 0.00000 -0.00411 -0.00411 0.80920 A90 1.57289 -0.00009 0.00000 -0.00051 -0.00052 1.57237 A91 1.86924 -0.00004 0.00000 -0.00207 -0.00208 1.86717 A92 1.31932 0.00000 0.00000 0.00666 0.00671 1.32604 A93 2.28553 0.00004 0.00000 -0.00433 -0.00434 2.28119 A94 2.21218 0.00003 0.00000 -0.00260 -0.00263 2.20955 A95 2.20772 0.00032 0.00000 0.01932 0.01935 2.22707 A96 1.54743 0.00017 0.00000 0.01852 0.01859 1.56602 A97 1.87522 -0.00018 0.00000 -0.00202 -0.00211 1.87310 A98 2.09277 0.00007 0.00000 -0.00672 -0.00691 2.08585 A99 0.91191 0.00010 0.00000 -0.00437 -0.00436 0.90755 A100 0.81160 0.00008 0.00000 -0.00368 -0.00369 0.80792 A101 1.59955 -0.00009 0.00000 -0.00091 -0.00092 1.59862 A102 2.10580 0.00005 0.00000 0.00326 0.00329 2.10909 A103 0.81317 0.00019 0.00000 -0.00409 -0.00408 0.80909 A104 1.57233 -0.00009 0.00000 -0.00036 -0.00037 1.57196 A105 1.86926 -0.00004 0.00000 -0.00208 -0.00209 1.86717 A106 2.28547 0.00004 0.00000 -0.00433 -0.00434 2.28113 A107 1.31851 0.00000 0.00000 0.00688 0.00692 1.32544 A108 2.21221 0.00003 0.00000 -0.00260 -0.00263 2.20958 D1 3.04784 0.00004 0.00000 -0.00492 -0.00494 3.04290 D2 -2.03782 -0.00005 0.00000 -0.01343 -0.01352 -2.05134 D3 -1.39554 0.00010 0.00000 0.01451 0.01448 -1.38105 D4 -0.19802 0.00000 0.00000 0.00601 0.00591 -0.19211 D5 -1.09313 0.00000 0.00000 0.01094 0.01098 -1.08216 D6 0.10439 -0.00009 0.00000 0.00243 0.00240 0.10679 D7 -0.11981 -0.00004 0.00000 -0.00144 -0.00145 -0.12126 D8 1.07771 -0.00014 0.00000 -0.00995 -0.01002 1.06768 D9 0.61475 0.00005 0.00000 -0.00067 -0.00073 0.61402 D10 -2.14504 0.00013 0.00000 0.00806 0.00794 -2.13710 D11 2.74651 -0.00008 0.00000 0.00380 0.00383 2.75033 D12 -0.01329 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-0.00188 -0.00191 0.47693 D230 -0.43280 -0.00017 0.00000 0.00248 0.00245 -0.43035 D231 0.00695 -0.00001 0.00000 0.00031 0.00029 0.00725 D232 -0.00168 0.00000 0.00000 0.00048 0.00048 -0.00120 D233 -1.81019 -0.00007 0.00000 -0.00382 -0.00384 -1.81403 D234 -2.66164 0.00016 0.00000 0.02660 0.02661 -2.63502 D235 2.28871 0.00000 0.00000 0.00206 0.00207 2.29078 D236 1.37707 -0.00010 0.00000 0.00643 0.00642 1.38350 D237 1.81683 0.00006 0.00000 0.00426 0.00427 1.82109 D238 1.80820 0.00007 0.00000 0.00443 0.00445 1.81265 D239 -0.00031 0.00000 0.00000 0.00013 0.00013 -0.00018 Item Value Threshold Converged? Maximum Force 0.001252 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.065343 0.001800 NO RMS Displacement 0.009284 0.001200 NO Predicted change in Energy=-3.750325D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.484634 1.138088 -0.226522 2 6 0 -1.483585 -1.139116 -0.227085 3 8 0 -2.037984 -0.000901 0.370797 4 8 0 -1.872961 -2.243636 0.044739 5 8 0 -1.875024 2.242131 0.045779 6 6 0 0.973798 -0.780203 1.452904 7 6 0 0.972338 0.778583 1.453873 8 1 0 0.009585 -1.185711 1.772105 9 1 0 1.703977 -1.138989 2.190389 10 1 0 0.007257 1.181867 1.773267 11 1 0 1.701558 1.137830 2.192078 12 6 0 2.328317 0.703823 -0.656725 13 1 0 2.883719 1.242398 -1.421641 14 6 0 2.329310 -0.700481 -0.657755 15 1 0 2.885437 -1.237137 -1.423495 16 6 0 1.387801 1.368747 0.122600 17 1 0 1.260883 2.443454 0.014591 18 6 0 1.389871 -1.367878 0.120732 19 1 0 1.264483 -2.442611 0.011178 20 6 0 -0.407083 0.698530 -1.138804 21 1 0 -0.100642 1.342845 -1.949653 22 6 0 -0.406536 -0.698147 -1.139267 23 1 0 -0.099747 -1.341712 -1.950580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.277205 0.000000 3 O 1.400101 1.400126 0.000000 4 O 3.414739 1.202276 2.272314 0.000000 5 O 1.202274 3.414749 2.272309 4.485768 0.000000 6 C 3.541780 2.998318 3.293796 3.496941 4.385236 7 C 2.998280 3.540444 3.292823 4.383514 3.497452 8 H 3.409875 2.495693 2.749541 2.765317 4.275752 9 H 4.603671 4.000591 4.313749 4.314921 5.370343 10 H 2.495358 3.407488 2.747520 4.272832 2.766108 11 H 4.000181 4.602387 4.312533 5.368665 4.314860 12 C 3.861638 4.255773 4.540596 5.179797 4.530781 13 H 4.530088 5.115850 5.383474 6.076900 5.079216 14 C 4.255874 3.862129 4.540989 4.531435 5.179802 15 H 5.115854 4.530933 5.384035 5.080463 6.076682 16 C 2.902752 3.828382 3.697774 4.867026 3.378569 17 H 3.049586 4.519437 4.121198 5.638324 3.142518 18 C 3.829260 2.903456 3.698830 3.379171 4.867990 19 H 4.520570 3.050860 4.122810 3.143927 5.639549 20 C 1.478711 2.316685 2.329793 3.493697 2.437375 21 H 2.219580 3.322635 3.308086 4.470074 2.817605 22 C 2.316713 1.478704 2.329822 2.437378 3.493713 23 H 3.322604 2.219570 3.308070 2.817633 4.470011 6 7 8 9 10 6 C 0.000000 7 C 1.558788 0.000000 8 H 1.093632 2.210569 0.000000 9 H 1.098077 2.180559 1.745883 0.000000 10 H 2.210555 1.093632 2.367580 2.905035 0.000000 11 H 2.180565 1.098074 2.904822 2.276821 1.745852 12 C 2.913347 2.509759 3.853059 3.448451 3.394216 13 H 4.000216 3.483832 4.935218 4.484369 4.299435 14 C 2.509711 2.913413 3.394228 2.948772 3.852925 15 H 3.483794 4.000290 4.299421 3.803372 4.935057 16 C 2.561073 1.514328 3.338502 3.265648 2.159983 17 H 3.541628 2.219591 4.222018 4.214775 2.501224 18 C 1.514319 2.561034 2.159954 2.105833 3.338217 19 H 2.219611 3.541583 2.501086 2.577120 4.221661 20 C 3.287923 2.937888 3.492473 4.349319 2.980847 21 H 4.152006 3.612985 4.500803 5.153261 3.727960 22 C 2.937926 3.287309 2.981101 3.966764 3.491208 23 H 3.612685 4.151544 3.727556 4.521299 4.499660 11 12 13 14 15 11 H 0.000000 12 C 2.949045 0.000000 13 H 3.803604 1.087949 0.000000 14 C 3.448914 1.404305 2.160017 0.000000 15 H 4.484908 2.160010 2.479536 1.087950 0.000000 16 C 2.105826 1.390698 2.153699 2.403559 3.379934 17 H 2.576878 2.148580 2.477679 3.387906 4.272471 18 C 3.265914 2.403553 3.379947 1.390686 2.153706 19 H 4.215083 3.387902 4.272492 2.148568 2.477689 20 C 3.966627 2.777560 3.347412 3.110705 3.829953 21 H 4.521492 2.824863 3.032375 3.427659 3.981183 22 C 4.348877 3.110914 3.830304 2.777896 3.347892 23 H 5.153101 3.428377 3.982270 2.825401 3.033163 16 17 18 19 20 16 C 0.000000 17 H 1.087552 0.000000 18 C 2.736627 3.814991 0.000000 19 H 3.814980 4.886067 1.087555 0.000000 20 C 2.293892 2.675292 3.014219 3.739433 0.000000 21 H 2.551542 2.631224 3.722384 4.476394 1.080057 22 C 3.013968 3.739161 2.294170 2.675627 1.396677 23 H 3.722561 4.476683 2.551466 2.630893 2.217211 21 22 23 21 H 0.000000 22 C 2.217193 0.000000 23 H 2.684558 1.080057 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.475157 -1.138333 -0.199355 2 6 0 1.474454 1.138872 -0.199576 3 8 0 2.019588 0.000481 0.406435 4 8 0 1.859842 2.243292 0.078272 5 8 0 1.861226 -2.242476 0.078641 6 6 0 -1.008082 0.780070 1.443040 7 6 0 -1.006867 -0.778717 1.443786 8 1 0 -0.048742 1.185383 1.776834 9 1 0 -1.749266 1.138852 2.169465 10 1 0 -0.046781 -1.182195 1.777660 11 1 0 -1.747210 -1.137968 2.170834 12 6 0 -2.330795 -0.703427 -0.687044 13 1 0 -2.874658 -1.241800 -1.460349 14 6 0 -2.331564 0.700877 -0.687869 15 1 0 -2.875980 1.237735 -1.461839 16 6 0 -1.402258 -1.368613 0.106296 17 1 0 -1.273882 -2.443322 0.000048 18 6 0 -1.403895 1.368013 0.104826 19 1 0 -1.276707 2.442744 -0.002654 20 6 0 0.411576 -0.698471 -1.127743 21 1 0 0.117325 -1.342615 -1.943229 22 6 0 0.411243 0.698206 -1.127995 23 1 0 0.116841 1.341942 -1.943750 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1947700 0.8663184 0.6658966 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.5953296551 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (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) (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) (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) (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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679243883 A.U. after 12 cycles Convg = 0.4423D-08 -V/T = 2.0092 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 -0.000497030 0.000138595 -0.000391933 2 6 -0.000497444 -0.000140065 -0.000392127 3 8 -0.000381392 -0.000002250 -0.000168012 4 8 -0.000068001 0.000066777 -0.000146064 5 8 -0.000069133 -0.000065728 -0.000145287 6 6 0.000577494 0.000144927 0.000113844 7 6 0.000577569 -0.000142486 0.000115814 8 1 0.000516355 -0.000028330 0.000296082 9 1 -0.000348467 -0.000152788 0.000095129 10 1 0.000519009 0.000030560 0.000298504 11 1 -0.000346934 0.000149933 0.000094769 12 6 0.000093859 0.000198647 0.000152419 13 1 -0.000106317 -0.000077222 0.000112719 14 6 0.000092537 -0.000200211 0.000153787 15 1 -0.000106553 0.000076530 0.000113183 16 6 0.000454176 -0.000111346 -0.000083715 17 1 0.000115222 -0.000058030 0.000038179 18 6 0.000452640 0.000111790 -0.000083645 19 1 0.000114305 0.000060514 0.000039251 20 6 -0.000353119 -0.000167856 -0.000038899 21 1 -0.000195533 -0.000086666 -0.000065708 22 6 -0.000349826 0.000165704 -0.000042732 23 1 -0.000193417 0.000089002 -0.000065557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577569 RMS 0.000238530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000237580 RMS 0.000048841 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.00823 0.00023 0.00117 0.00177 0.00248 Eigenvalues --- 0.00340 0.00379 0.00406 0.00587 0.00610 Eigenvalues --- 0.00675 0.00794 0.00817 0.00962 0.00999 Eigenvalues --- 0.01094 0.01181 0.01238 0.01346 0.01350 Eigenvalues --- 0.01395 0.01566 0.01651 0.01766 0.01869 Eigenvalues --- 0.01989 0.02447 0.02473 0.02549 0.02856 Eigenvalues --- 0.03075 0.03698 0.03715 0.04265 0.05028 Eigenvalues --- 0.05774 0.06029 0.06507 0.07730 0.09979 Eigenvalues --- 0.10035 0.10040 0.10677 0.15254 0.16522 Eigenvalues --- 0.17583 0.20661 0.22245 0.24481 0.27297 Eigenvalues --- 0.27786 0.28335 0.28894 0.30432 0.30489 Eigenvalues --- 0.33456 0.35370 0.35718 0.38855 0.38855 Eigenvalues --- 0.43927 0.77044 0.77710 Eigenvectors required to have negative eigenvalues: R36 R40 R38 R42 R25 1 0.31369 0.31361 0.22771 0.22765 0.18278 R21 R37 R41 R11 R5 1 0.18274 0.16997 0.16982 0.15500 0.15494 RFO step: Lambda0=1.031389910D-05 Lambda=-1.21596950D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00542898 RMS(Int)= 0.00004004 Iteration 2 RMS(Cart)= 0.00002663 RMS(Int)= 0.00002876 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64581 -0.00001 0.00000 -0.00002 -0.00013 2.64568 R2 2.27197 -0.00011 0.00000 -0.00037 -0.00043 2.27154 R3 5.66593 0.00017 0.00000 0.04539 0.04537 5.71129 R4 4.71554 0.00019 0.00000 0.04996 0.05001 4.76555 R5 5.48541 0.00015 0.00000 0.02839 0.02835 5.51376 R6 2.79436 -0.00005 0.00000 0.00131 0.00140 2.79576 R7 2.64586 -0.00001 0.00000 -0.00003 -0.00014 2.64572 R8 2.27197 -0.00011 0.00000 -0.00037 -0.00042 2.27155 R9 5.66600 0.00017 0.00000 0.04543 0.04541 5.71141 R10 4.71618 0.00019 0.00000 0.04971 0.04975 4.76593 R11 5.48674 0.00015 0.00000 0.02769 0.02765 5.51438 R12 2.79435 -0.00005 0.00000 0.00130 0.00139 2.79573 R13 5.19588 0.00021 0.00000 0.06361 0.06368 5.25956 R14 5.19206 0.00021 0.00000 0.06594 0.06600 5.25806 R15 5.22569 0.00017 0.00000 0.06630 0.06630 5.29199 R16 5.22719 0.00017 0.00000 0.06521 0.06522 5.29241 R17 2.94568 -0.00001 0.00000 -0.00094 -0.00101 2.94468 R18 2.06666 -0.00010 0.00000 -0.00018 -0.00021 2.06646 R19 2.07507 -0.00012 0.00000 -0.00025 -0.00025 2.07482 R20 2.86165 -0.00001 0.00000 0.00044 0.00043 2.86208 R21 5.55187 0.00010 0.00000 0.00092 0.00091 5.55278 R22 2.06667 -0.00010 0.00000 -0.00018 -0.00021 2.06646 R23 2.07506 -0.00012 0.00000 -0.00025 -0.00025 2.07481 R24 2.86167 -0.00001 0.00000 0.00043 0.00042 2.86209 R25 5.55180 0.00010 0.00000 0.00084 0.00082 5.55262 R26 2.05593 -0.00017 0.00000 -0.00042 -0.00042 2.05551 R27 2.65375 -0.00003 0.00000 -0.00164 -0.00165 2.65210 R28 2.62804 -0.00024 0.00000 0.00136 0.00134 2.62938 R29 5.24883 0.00006 0.00000 0.00195 0.00196 5.25079 R30 5.33822 0.00008 0.00000 0.00440 0.00443 5.34264 R31 2.05593 -0.00017 0.00000 -0.00042 -0.00042 2.05551 R32 2.62801 -0.00024 0.00000 0.00137 0.00135 2.62937 R33 5.24946 0.00006 0.00000 0.00164 0.00166 5.25112 R34 5.33923 0.00008 0.00000 0.00380 0.00382 5.34306 R35 2.05517 -0.00006 0.00000 -0.00013 -0.00013 2.05504 R36 4.33483 0.00013 0.00000 -0.00742 -0.00742 4.32741 R37 4.82171 0.00009 0.00000 -0.00185 -0.00183 4.81988 R38 5.05557 0.00007 0.00000 -0.00200 -0.00201 5.05356 R39 2.05518 -0.00006 0.00000 -0.00012 -0.00013 2.05505 R40 4.33535 0.00013 0.00000 -0.00753 -0.00752 4.32783 R41 4.82157 0.00009 0.00000 -0.00160 -0.00158 4.81999 R42 5.05620 0.00006 0.00000 -0.00217 -0.00218 5.05402 R43 2.04101 -0.00009 0.00000 0.00016 0.00015 2.04116 R44 2.63934 -0.00018 0.00000 0.00242 0.00248 2.64182 R45 2.04101 -0.00009 0.00000 0.00016 0.00015 2.04116 A1 2.12008 0.00001 0.00000 0.00017 0.00009 2.12017 A2 1.55802 0.00001 0.00000 0.00897 0.00896 1.56698 A3 1.98715 -0.00001 0.00000 0.00502 0.00502 1.99216 A4 1.88534 -0.00002 0.00000 0.00069 0.00075 1.88609 A5 1.82271 0.00000 0.00000 0.00748 0.00747 1.83018 A6 1.79375 0.00001 0.00000 0.00601 0.00601 1.79976 A7 2.27749 0.00001 0.00000 -0.00080 -0.00078 2.27671 A8 0.81013 -0.00004 0.00000 -0.00587 -0.00584 0.80429 A9 1.63481 -0.00005 0.00000 -0.01729 -0.01725 1.61756 A10 2.12005 0.00001 0.00000 0.00018 0.00010 2.12015 A11 1.55875 0.00001 0.00000 0.00849 0.00848 1.56723 A12 1.98752 -0.00001 0.00000 0.00477 0.00477 1.99229 A13 1.88536 -0.00002 0.00000 0.00067 0.00073 1.88609 A14 1.82216 0.00000 0.00000 0.00782 0.00781 1.82997 A15 1.79369 0.00001 0.00000 0.00604 0.00604 1.79973 A16 2.27750 0.00001 0.00000 -0.00079 -0.00077 2.27673 A17 0.80993 -0.00004 0.00000 -0.00576 -0.00573 0.80420 A18 1.63478 -0.00005 0.00000 -0.01726 -0.01722 1.61756 A19 1.89933 -0.00002 0.00000 -0.00022 -0.00023 1.89910 A20 1.84799 -0.00004 0.00000 -0.01190 -0.01183 1.83616 A21 1.84749 -0.00004 0.00000 -0.01157 -0.01150 1.83599 A22 0.89053 -0.00005 0.00000 -0.01251 -0.01237 0.87816 A23 1.69037 -0.00001 0.00000 -0.00061 -0.00061 1.68975 A24 2.65130 -0.00001 0.00000 -0.00138 -0.00136 2.64994 A25 1.94957 0.00001 0.00000 -0.00047 -0.00048 1.94909 A26 1.90387 0.00001 0.00000 0.00256 0.00255 1.90641 A27 1.97021 -0.00003 0.00000 -0.00072 -0.00071 1.96950 A28 1.54297 -0.00001 0.00000 0.00043 0.00044 1.54341 A29 1.84325 -0.00001 0.00000 -0.00322 -0.00321 1.84004 A30 1.93383 0.00001 0.00000 -0.00013 -0.00013 1.93370 A31 1.42391 -0.00002 0.00000 0.00139 0.00137 1.42528 A32 1.85597 0.00002 0.00000 0.00201 0.00202 1.85799 A33 2.72413 0.00002 0.00000 -0.00152 -0.00151 2.72262 A34 1.69141 -0.00001 0.00000 -0.00122 -0.00123 1.69018 A35 2.65034 -0.00001 0.00000 -0.00082 -0.00080 2.64954 A36 1.94955 0.00001 0.00000 -0.00045 -0.00045 1.94910 A37 1.90388 0.00001 0.00000 0.00256 0.00254 1.90642 A38 1.97025 -0.00003 0.00000 -0.00073 -0.00073 1.96952 A39 1.54344 -0.00002 0.00000 0.00019 0.00020 1.54363 A40 1.84320 -0.00001 0.00000 -0.00320 -0.00319 1.84002 A41 1.93386 0.00001 0.00000 -0.00017 -0.00017 1.93369 A42 1.42371 -0.00002 0.00000 0.00150 0.00148 1.42519 A43 1.85595 0.00002 0.00000 0.00203 0.00204 1.85799 A44 2.72384 0.00002 0.00000 -0.00137 -0.00136 2.72247 A45 0.84935 -0.00005 0.00000 -0.01130 -0.01121 0.83815 A46 1.92627 0.00002 0.00000 0.00076 0.00067 1.92694 A47 2.16487 0.00000 0.00000 -0.00480 -0.00482 2.16005 A48 0.84955 -0.00005 0.00000 -0.01141 -0.01131 0.83823 A49 1.92738 0.00002 0.00000 0.00008 -0.00001 1.92737 A50 2.16452 0.00000 0.00000 -0.00455 -0.00457 2.15995 A51 2.08766 0.00000 0.00000 0.00065 0.00065 2.08831 A52 2.09735 -0.00001 0.00000 0.00018 0.00018 2.09753 A53 1.96240 -0.00001 0.00000 0.00242 0.00242 1.96482 A54 1.57597 0.00001 0.00000 0.00250 0.00250 1.57847 A55 2.07032 0.00001 0.00000 -0.00089 -0.00089 2.06943 A56 1.56946 -0.00001 0.00000 0.00039 0.00039 1.56985 A57 1.79926 -0.00003 0.00000 -0.00082 -0.00082 1.79844 A58 2.08765 0.00000 0.00000 0.00066 0.00065 2.08831 A59 2.07033 0.00001 0.00000 -0.00089 -0.00089 2.06944 A60 1.56939 -0.00001 0.00000 0.00039 0.00040 1.56978 A61 1.79946 -0.00003 0.00000 -0.00100 -0.00100 1.79847 A62 2.09738 -0.00001 0.00000 0.00016 0.00017 2.09755 A63 1.96259 -0.00001 0.00000 0.00232 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0.47693 0.00000 0.00000 0.00037 0.00036 0.47729 D230 -0.43035 0.00006 0.00000 0.00089 0.00089 -0.42946 D231 0.00725 0.00000 0.00000 0.00085 0.00085 0.00809 D232 -0.00120 0.00000 0.00000 0.00077 0.00077 -0.00042 D233 -1.81403 0.00001 0.00000 -0.00082 -0.00082 -1.81486 D234 -2.63502 0.00003 0.00000 0.01859 0.01859 -2.61644 D235 2.29078 -0.00001 0.00000 0.00138 0.00137 2.29215 D236 1.38350 0.00005 0.00000 0.00190 0.00190 1.38539 D237 1.82109 -0.00001 0.00000 0.00186 0.00185 1.82295 D238 1.81265 -0.00001 0.00000 0.00178 0.00178 1.81443 D239 -0.00018 0.00000 0.00000 0.00019 0.00019 0.00000 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.038141 0.001800 NO RMS Displacement 0.005429 0.001200 NO Predicted change in Energy=-5.792821D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.497475 1.137695 -0.232679 2 6 0 -1.496274 -1.139206 -0.233768 3 8 0 -2.058167 -0.001321 0.357536 4 8 0 -1.891317 -2.243477 0.029786 5 8 0 -1.893676 2.241305 0.031879 6 6 0 0.983415 -0.779737 1.456357 7 6 0 0.982293 0.778518 1.457277 8 1 0 0.020674 -1.184501 1.780531 9 1 0 1.714604 -1.141255 2.191306 10 1 0 0.018933 1.181517 1.781810 11 1 0 1.712857 1.140223 2.192754 12 6 0 2.331210 0.703296 -0.656857 13 1 0 2.886532 1.242257 -1.421247 14 6 0 2.332101 -0.700134 -0.657750 15 1 0 2.888095 -1.237412 -1.422836 16 6 0 1.389413 1.367613 0.122705 17 1 0 1.265273 2.442751 0.016476 18 6 0 1.391218 -1.366643 0.121033 19 1 0 1.268417 -2.441804 0.013426 20 6 0 -0.406663 0.699237 -1.130821 21 1 0 -0.103320 1.340634 -1.945248 22 6 0 -0.405983 -0.698752 -1.131546 23 1 0 -0.102023 -1.339032 -1.946618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.276902 0.000000 3 O 1.400031 1.400052 0.000000 4 O 3.414137 1.202055 2.272119 0.000000 5 O 1.202048 3.414139 2.272109 4.484783 0.000000 6 C 3.561489 3.022349 3.326343 3.527283 4.408342 7 C 3.022286 3.560982 3.325955 4.407700 3.527421 8 H 3.427884 2.522020 2.783237 2.800402 4.296354 9 H 4.624584 4.023770 4.346949 4.346232 5.396713 10 H 2.521821 3.426976 2.782446 4.295257 2.800621 11 H 4.023551 4.624102 4.346466 5.396103 4.346129 12 C 3.876527 4.268894 4.559837 5.194679 4.548570 13 H 4.543473 5.127422 5.400056 6.089637 5.095101 14 C 4.268953 3.876726 4.560000 4.548832 5.194693 15 H 5.127460 4.543812 5.400292 5.095593 6.089581 16 C 2.917754 3.839063 3.716845 4.879734 3.398567 17 H 3.065620 4.529810 4.139452 5.650219 3.165403 18 C 3.839450 2.918086 3.717297 3.398854 4.880139 19 H 4.530292 3.066167 4.140112 3.165994 5.650723 20 C 1.479451 2.317721 2.330977 3.494393 2.437427 21 H 2.217599 3.319501 3.305312 4.465820 2.815247 22 C 2.317726 1.479439 2.330984 2.437435 3.494384 23 H 3.319496 2.217594 3.305313 2.815274 4.465790 6 7 8 9 10 6 C 0.000000 7 C 1.558255 0.000000 8 H 1.093523 2.209671 0.000000 9 H 1.097945 2.181881 1.743561 0.000000 10 H 2.209675 1.093523 2.366019 2.904868 0.000000 11 H 2.181883 1.097943 2.904780 2.281479 1.743548 12 C 2.912320 2.508944 3.852689 3.448855 3.394469 13 H 3.998864 3.482396 4.934944 4.483869 4.299580 14 C 2.508932 2.912342 3.394484 2.948391 3.852637 15 H 3.482388 3.998889 4.299589 3.801099 4.934883 16 C 2.560190 1.514550 3.336933 3.267916 2.159972 17 H 3.540780 2.219382 4.221122 4.216264 2.502095 18 C 1.514547 2.560172 2.159977 2.107465 3.336835 19 H 2.219401 3.540769 2.502066 2.575591 4.221001 20 C 3.288338 2.938322 3.493860 4.350139 2.982808 21 H 4.153056 3.615482 4.502567 5.155162 3.732456 22 C 2.938405 3.288106 2.982982 3.966616 3.493366 23 H 3.615414 4.152862 3.732368 4.523457 4.502108 11 12 13 14 15 11 H 0.000000 12 C 2.948482 0.000000 13 H 3.801174 1.087729 0.000000 14 C 3.449021 1.403430 2.159445 0.000000 15 H 4.484064 2.159443 2.479670 1.087729 0.000000 16 C 2.107469 1.391408 2.154267 2.402779 3.379483 17 H 2.575480 2.148326 2.477239 3.386802 4.271858 18 C 3.268004 2.402778 3.379489 1.391401 2.154269 19 H 4.216386 3.386807 4.271872 2.148329 2.477250 20 C 3.966482 2.778598 3.350276 3.111730 3.832925 21 H 4.523463 2.827205 3.037016 3.428361 3.983441 22 C 4.349974 3.111799 3.833027 2.778774 3.350516 23 H 5.155084 3.428587 3.983783 2.827425 3.037348 16 17 18 19 20 16 C 0.000000 17 H 1.087482 0.000000 18 C 2.734257 3.812908 0.000000 19 H 3.812904 4.884556 1.087488 0.000000 20 C 2.289966 2.674228 3.011208 3.739162 0.000000 21 H 2.550571 2.633642 3.719208 4.474919 1.080138 22 C 3.011056 3.738995 2.290189 2.674473 1.397990 23 H 3.719195 4.474943 2.550630 2.633625 2.216500 21 22 23 21 H 0.000000 22 C 2.216486 0.000000 23 H 2.679667 1.080136 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.484789 -1.138337 -0.195001 2 6 0 1.484510 1.138565 -0.195111 3 8 0 2.033677 0.000197 0.407119 4 8 0 1.874487 2.242562 0.076997 5 8 0 1.875029 -2.242221 0.077160 6 6 0 -1.029546 0.779367 1.443516 7 6 0 -1.029059 -0.778889 1.443772 8 1 0 -0.073514 1.183601 1.787594 9 1 0 -1.775549 1.140862 2.163436 10 1 0 -0.072734 -1.182418 1.787865 11 1 0 -1.774733 -1.140616 2.163914 12 6 0 -2.334195 -0.702207 -0.697615 13 1 0 -2.873896 -1.240613 -1.473498 14 6 0 -2.334512 0.701223 -0.697908 15 1 0 -2.874447 1.239057 -1.474026 16 6 0 -1.408887 -1.367242 0.100853 17 1 0 -1.283014 -2.442383 -0.003276 18 6 0 -1.409577 1.367015 0.100349 19 1 0 -1.284164 2.442173 -0.004236 20 6 0 0.412846 -0.699050 -1.115187 21 1 0 0.126058 -1.339971 -1.935961 22 6 0 0.412733 0.698940 -1.115309 23 1 0 0.125849 1.339696 -1.936176 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1962465 0.8588890 0.6613456 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.4229609655 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (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) (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) (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) (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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679308084 A.U. after 12 cycles Convg = 0.4463D-08 -V/T = 2.0092 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 0.000031397 -0.000030709 -0.000072258 2 6 0.000026703 0.000023057 -0.000068569 3 8 -0.000046882 -0.000002207 -0.000066632 4 8 -0.000065867 -0.000179869 -0.000014566 5 8 -0.000070586 0.000190260 -0.000011187 6 6 0.000031318 -0.000038815 0.000045386 7 6 0.000030660 0.000040691 0.000046962 8 1 0.000079808 -0.000009599 0.000067371 9 1 0.000001047 0.000008582 -0.000015037 10 1 0.000080634 0.000008167 0.000069921 11 1 0.000002345 -0.000008965 -0.000015586 12 6 -0.000011252 -0.000040416 -0.000071211 13 1 -0.000009108 -0.000010130 0.000014561 14 6 -0.000012470 0.000038918 -0.000069020 15 1 -0.000009631 0.000009801 0.000014691 16 6 -0.000043910 0.000053942 0.000029657 17 1 -0.000002866 -0.000011224 -0.000007544 18 6 -0.000046191 -0.000056009 0.000027966 19 1 -0.000002474 0.000016086 -0.000006586 20 6 0.000002950 -0.000028817 0.000042769 21 1 0.000013900 -0.000001189 0.000007764 22 6 0.000005130 0.000026836 0.000043922 23 1 0.000015346 0.000001611 0.000007224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190260 RMS 0.000048546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000141778 RMS 0.000014948 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00824 0.00023 0.00117 0.00177 0.00208 Eigenvalues --- 0.00343 0.00379 0.00405 0.00595 0.00610 Eigenvalues --- 0.00674 0.00795 0.00817 0.00962 0.00999 Eigenvalues --- 0.01094 0.01181 0.01238 0.01346 0.01352 Eigenvalues --- 0.01395 0.01567 0.01652 0.01765 0.01869 Eigenvalues --- 0.01988 0.02447 0.02472 0.02548 0.02856 Eigenvalues --- 0.03074 0.03698 0.03714 0.04265 0.05026 Eigenvalues --- 0.05772 0.06027 0.06505 0.07728 0.09977 Eigenvalues --- 0.10032 0.10034 0.10671 0.15250 0.16516 Eigenvalues --- 0.17580 0.20651 0.22243 0.24476 0.27296 Eigenvalues --- 0.27785 0.28333 0.28892 0.30430 0.30488 Eigenvalues --- 0.33454 0.35370 0.35717 0.38855 0.38855 Eigenvalues --- 0.43926 0.77033 0.77683 Eigenvectors required to have negative eigenvalues: R36 R40 R38 R42 R25 1 0.31382 0.31376 0.22788 0.22785 0.18257 R21 R37 R41 R11 R5 1 0.18253 0.16998 0.16984 0.15491 0.15484 RFO step: Lambda0=2.479154856D-08 Lambda=-4.78600111D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00127598 RMS(Int)= 0.00000231 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64568 0.00005 0.00000 0.00025 0.00024 2.64592 R2 2.27154 0.00014 0.00000 0.00010 0.00010 2.27164 R3 5.71129 0.00001 0.00000 0.00996 0.00996 5.72125 R4 4.76555 0.00002 0.00000 0.01344 0.01344 4.77900 R5 5.51376 -0.00002 0.00000 0.00501 0.00501 5.51877 R6 2.79576 -0.00002 0.00000 -0.00008 -0.00008 2.79568 R7 2.64572 0.00005 0.00000 0.00023 0.00022 2.64594 R8 2.27155 0.00013 0.00000 0.00010 0.00009 2.27165 R9 5.71141 0.00001 0.00000 0.00998 0.00998 5.72140 R10 4.76593 0.00002 0.00000 0.01322 0.01322 4.77915 R11 5.51438 -0.00002 0.00000 0.00452 0.00452 5.51890 R12 2.79573 -0.00002 0.00000 -0.00007 -0.00007 2.79566 R13 5.25956 0.00004 0.00000 0.01461 0.01461 5.27417 R14 5.25806 0.00004 0.00000 0.01620 0.01620 5.27426 R15 5.29199 0.00007 0.00000 0.01583 0.01583 5.30782 R16 5.29241 0.00007 0.00000 0.01510 0.01510 5.30750 R17 2.94468 0.00006 0.00000 0.00018 0.00017 2.94485 R18 2.06646 0.00001 0.00000 -0.00001 0.00000 2.06645 R19 2.07482 -0.00001 0.00000 -0.00004 -0.00004 2.07478 R20 2.86208 0.00000 0.00000 -0.00007 -0.00007 2.86201 R21 5.55278 0.00001 0.00000 0.00322 0.00322 5.55601 R22 2.06646 0.00001 0.00000 -0.00001 0.00000 2.06646 R23 2.07481 -0.00001 0.00000 -0.00004 -0.00004 2.07478 R24 2.86209 0.00000 0.00000 -0.00007 -0.00007 2.86201 R25 5.55262 0.00001 0.00000 0.00325 0.00325 5.55587 R26 2.05551 -0.00002 0.00000 -0.00006 -0.00006 2.05545 R27 2.65210 -0.00003 0.00000 -0.00004 -0.00004 2.65206 R28 2.62938 0.00003 0.00000 0.00008 0.00008 2.62946 R29 5.25079 -0.00001 0.00000 -0.00197 -0.00197 5.24882 R30 5.34264 -0.00001 0.00000 -0.00500 -0.00500 5.33764 R31 2.05551 -0.00002 0.00000 -0.00006 -0.00006 2.05545 R32 2.62937 0.00003 0.00000 0.00009 0.00009 2.62946 R33 5.25112 -0.00001 0.00000 -0.00222 -0.00222 5.24890 R34 5.34306 -0.00001 0.00000 -0.00540 -0.00540 5.33765 R35 2.05504 -0.00001 0.00000 -0.00004 -0.00004 2.05500 R36 4.32741 0.00000 0.00000 0.00076 0.00076 4.32817 R37 4.81988 0.00000 0.00000 -0.00154 -0.00154 4.81834 R38 5.05356 0.00000 0.00000 0.00044 0.00044 5.05400 R39 2.05505 -0.00002 0.00000 -0.00004 -0.00004 2.05501 R40 4.32783 0.00000 0.00000 0.00056 0.00056 4.32839 R41 4.81999 0.00000 0.00000 -0.00146 -0.00146 4.81853 R42 5.05402 0.00000 0.00000 0.00020 0.00020 5.05422 R43 2.04116 0.00000 0.00000 -0.00001 -0.00001 2.04116 R44 2.64182 0.00003 0.00000 -0.00002 -0.00002 2.64180 R45 2.04116 0.00000 0.00000 -0.00001 -0.00001 2.04115 A1 2.12017 0.00002 0.00000 0.00023 0.00023 2.12040 A2 1.56698 0.00000 0.00000 0.00166 0.00166 1.56864 A3 1.99216 -0.00001 0.00000 0.00084 0.00084 1.99301 A4 1.88609 -0.00002 0.00000 -0.00016 -0.00016 1.88593 A5 1.83018 0.00000 0.00000 0.00104 0.00104 1.83122 A6 1.79976 -0.00001 0.00000 0.00074 0.00074 1.80050 A7 2.27671 0.00000 0.00000 -0.00005 -0.00005 2.27665 A8 0.80429 0.00000 0.00000 -0.00117 -0.00117 0.80312 A9 1.61756 0.00000 0.00000 -0.00247 -0.00246 1.61509 A10 2.12015 0.00002 0.00000 0.00024 0.00024 2.12039 A11 1.56723 -0.00001 0.00000 0.00134 0.00134 1.56857 A12 1.99229 -0.00001 0.00000 0.00066 0.00066 1.99295 A13 1.88609 -0.00002 0.00000 -0.00016 -0.00016 1.88593 A14 1.82997 0.00000 0.00000 0.00130 0.00130 1.83128 A15 1.79973 -0.00001 0.00000 0.00080 0.00080 1.80052 A16 2.27673 0.00000 0.00000 -0.00006 -0.00006 2.27667 A17 0.80420 0.00000 0.00000 -0.00110 -0.00110 0.80310 A18 1.61756 0.00000 0.00000 -0.00247 -0.00247 1.61509 A19 1.89910 0.00001 0.00000 0.00012 0.00012 1.89923 A20 1.83616 0.00001 0.00000 -0.00212 -0.00212 1.83404 A21 1.83599 0.00001 0.00000 -0.00189 -0.00189 1.83410 A22 0.87816 0.00002 0.00000 -0.00267 -0.00266 0.87550 A23 1.68975 0.00000 0.00000 0.00004 0.00004 1.68980 A24 2.64994 0.00000 0.00000 0.00077 0.00077 2.65071 A25 1.94909 0.00001 0.00000 0.00006 0.00005 1.94915 A26 1.90641 0.00000 0.00000 -0.00013 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0.00000 -0.00015 -0.00015 -0.42961 D231 0.00809 0.00000 0.00000 0.00031 0.00031 0.00840 D232 -0.00042 0.00000 0.00000 0.00050 0.00050 0.00007 D233 -1.81486 0.00000 0.00000 0.00187 0.00187 -1.81299 D234 -2.61644 0.00000 0.00000 0.00069 0.00069 -2.61574 D235 2.29215 0.00000 0.00000 -0.00209 -0.00209 2.29006 D236 1.38539 -0.00001 0.00000 -0.00193 -0.00193 1.38346 D237 1.82295 0.00000 0.00000 -0.00147 -0.00147 1.82148 D238 1.81443 0.00000 0.00000 -0.00129 -0.00129 1.81315 D239 0.00000 0.00000 0.00000 0.00008 0.00008 0.00008 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.007572 0.001800 NO RMS Displacement 0.001276 0.001200 NO Predicted change in Energy=-2.385622D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.499517 1.137680 -0.234571 2 6 0 -1.498227 -1.139520 -0.236006 3 8 0 -2.061719 -0.001603 0.353993 4 8 0 -1.894168 -2.243944 0.025779 5 8 0 -1.896694 2.241327 0.028598 6 6 0 0.985285 -0.779646 1.457870 7 6 0 0.984398 0.778702 1.458770 8 1 0 0.023090 -1.184314 1.783772 9 1 0 1.717547 -1.141119 2.191743 10 1 0 0.021755 1.181913 1.785153 11 1 0 1.716271 1.140161 2.193036 12 6 0 2.330338 0.703233 -0.657181 13 1 0 2.884632 1.242078 -1.422349 14 6 0 2.331156 -0.700178 -0.657987 15 1 0 2.886080 -1.237498 -1.423772 16 6 0 1.389689 1.367756 0.123667 17 1 0 1.265411 2.442852 0.017379 18 6 0 1.391295 -1.366697 0.122105 19 1 0 1.268247 -2.441813 0.014561 20 6 0 -0.406647 0.699254 -1.130154 21 1 0 -0.101892 1.340569 -1.944113 22 6 0 -0.405864 -0.698727 -1.131031 23 1 0 -0.100329 -1.338693 -1.945756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.277201 0.000000 3 O 1.400159 1.400170 0.000000 4 O 3.414515 1.202104 2.272419 0.000000 5 O 1.202099 3.414515 2.272411 4.485272 0.000000 6 C 3.565774 3.027632 3.332886 3.533597 4.413038 7 C 3.027558 3.565847 3.332902 4.413161 3.533463 8 H 3.432740 2.529015 2.790968 2.808778 4.301306 9 H 4.629194 4.029289 4.354156 4.353402 5.402119 10 H 2.528935 3.432853 2.791020 4.301472 2.808610 11 H 4.029216 4.629275 4.354183 5.402263 4.353261 12 C 3.877517 4.269781 4.561735 5.196031 4.550146 13 H 4.543400 5.127267 5.400789 6.089857 5.095570 14 C 4.269784 3.877533 4.561738 4.550177 5.196014 15 H 5.127293 4.543405 5.400796 5.095577 6.089871 16 C 2.920408 3.841335 3.720270 4.882384 3.401834 17 H 3.067862 4.531587 4.142277 5.652350 3.168540 18 C 3.841344 2.920477 3.720290 3.401927 4.882362 19 H 4.531596 3.067919 4.142283 3.168619 5.652332 20 C 1.479410 2.317787 2.330913 3.494469 2.437404 21 H 2.217443 3.319370 3.305093 4.465586 2.815007 22 C 2.317781 1.479400 2.330908 2.437407 3.494457 23 H 3.319384 2.217439 3.305103 2.815012 4.465596 6 7 8 9 10 6 C 0.000000 7 C 1.558348 0.000000 8 H 1.093520 2.209790 0.000000 9 H 1.097926 2.181850 1.743413 0.000000 10 H 2.209801 1.093521 2.366229 2.904739 0.000000 11 H 2.181849 1.097925 2.904745 2.281281 1.743416 12 C 2.912308 2.508883 3.852853 3.448697 3.394656 13 H 3.998819 3.482306 4.935080 4.483679 4.299740 14 C 2.508891 2.912301 3.394664 2.948204 3.852861 15 H 3.482314 3.998812 4.299753 3.800882 4.935090 16 C 2.560269 1.514511 3.337155 3.267857 2.160166 17 H 3.540901 2.219453 4.221355 4.216294 2.502334 18 C 1.514511 2.560268 2.160182 2.107304 3.337182 19 H 2.219462 3.540907 2.502364 2.575616 4.221390 20 C 3.289755 2.940041 3.496208 4.351342 2.985884 21 H 4.153403 3.615982 4.504196 5.155040 3.734687 22 C 2.940111 3.289786 2.985946 3.968049 3.496255 23 H 3.616043 4.153407 3.734762 4.523562 4.504226 11 12 13 14 15 11 H 0.000000 12 C 2.948172 0.000000 13 H 3.800851 1.087695 0.000000 14 C 3.448661 1.403411 2.159385 0.000000 15 H 4.483638 2.159385 2.479577 1.087695 0.000000 16 C 2.107307 1.391451 2.154256 2.402851 3.379512 17 H 2.575610 2.148342 2.477206 3.386822 4.271821 18 C 3.267828 2.402852 3.379512 1.391449 2.154254 19 H 4.216280 3.386826 4.271823 2.148346 2.477209 20 C 3.967968 2.777554 3.348515 3.110774 3.831353 21 H 4.523481 2.824559 3.033359 3.426148 3.980598 22 C 4.351366 3.110760 3.831313 2.777598 3.348561 23 H 5.155032 3.426081 3.980494 2.824565 3.033372 16 17 18 19 20 16 C 0.000000 17 H 1.087461 0.000000 18 C 2.734454 3.813066 0.000000 19 H 3.813066 4.884667 1.087466 0.000000 20 C 2.290368 2.674461 3.011461 3.739244 0.000000 21 H 2.549758 2.632868 3.718623 4.474383 1.080134 22 C 3.011417 3.739187 2.290483 2.674580 1.397981 23 H 3.718539 4.474285 2.549858 2.633006 2.216363 21 22 23 21 H 0.000000 22 C 2.216355 0.000000 23 H 2.679263 1.080132 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.486190 -1.138610 -0.193952 2 6 0 1.486245 1.138590 -0.193959 3 8 0 2.035853 -0.000028 0.407668 4 8 0 1.876918 2.242617 0.077251 5 8 0 1.876795 -2.242656 0.077258 6 6 0 -1.034441 0.779123 1.444175 7 6 0 -1.034473 -0.779225 1.444097 8 1 0 -0.079480 1.183019 1.791601 9 1 0 -1.782596 1.140569 2.161853 10 1 0 -0.079540 -1.183210 1.791499 11 1 0 -1.782664 -1.140711 2.161716 12 6 0 -2.333096 -0.701636 -0.701142 13 1 0 -2.870590 -1.239675 -1.478763 14 6 0 -2.333086 0.701775 -0.701070 15 1 0 -2.870575 1.239902 -1.478633 16 6 0 -1.410384 -1.367204 0.099956 17 1 0 -1.284399 -2.442306 -0.004236 18 6 0 -1.410379 1.367250 0.100106 19 1 0 -1.284356 2.442361 -0.003994 20 6 0 0.413710 -0.698978 -1.113278 21 1 0 0.126718 -1.339603 -1.934207 22 6 0 0.413753 0.699004 -1.113279 23 1 0 0.126736 1.339660 -1.934173 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959289 0.8577324 0.6606697 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1894699214 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (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) (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) (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) (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) (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) 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. SCF Done: E(RB3LYP) = -612.679310909 A.U. after 8 cycles Convg = 0.9469D-08 -V/T = 2.0092 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 0.000017834 -0.000054056 -0.000015264 2 6 0.000015091 0.000048575 -0.000012085 3 8 -0.000013736 -0.000001144 0.000010323 4 8 -0.000022748 -0.000062307 0.000014382 5 8 -0.000026122 0.000070078 0.000016272 6 6 -0.000010047 -0.000004771 0.000008644 7 6 -0.000010131 0.000006317 0.000009038 8 1 0.000006529 -0.000007403 0.000006455 9 1 0.000012209 0.000003071 -0.000004321 10 1 0.000007125 0.000005196 0.000008220 11 1 0.000012433 -0.000002666 -0.000004439 12 6 -0.000009376 0.000004369 0.000010361 13 1 -0.000000952 0.000001590 -0.000004613 14 6 -0.000010038 -0.000004900 0.000011416 15 1 -0.000001250 -0.000001712 -0.000004543 16 6 -0.000001508 0.000001742 -0.000027115 17 1 -0.000001051 0.000000626 -0.000000397 18 6 -0.000003285 -0.000003844 -0.000028441 19 1 -0.000000781 0.000002443 -0.000000063 20 6 0.000025780 -0.000036188 -0.000007416 21 1 -0.000006573 0.000000492 0.000009518 22 6 0.000026505 0.000035320 -0.000004852 23 1 -0.000005909 -0.000000828 0.000008920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070078 RMS 0.000018800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060854 RMS 0.000004989 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00825 0.00023 0.00117 0.00177 0.00192 Eigenvalues --- 0.00344 0.00379 0.00405 0.00592 0.00610 Eigenvalues --- 0.00675 0.00795 0.00817 0.00962 0.00999 Eigenvalues --- 0.01094 0.01181 0.01238 0.01346 0.01351 Eigenvalues --- 0.01395 0.01567 0.01651 0.01765 0.01869 Eigenvalues --- 0.01988 0.02447 0.02473 0.02548 0.02855 Eigenvalues --- 0.03075 0.03698 0.03714 0.04265 0.05026 Eigenvalues --- 0.05771 0.06027 0.06505 0.07728 0.09976 Eigenvalues --- 0.10030 0.10033 0.10669 0.15248 0.16514 Eigenvalues --- 0.17579 0.20650 0.22243 0.24475 0.27296 Eigenvalues --- 0.27785 0.28333 0.28892 0.30430 0.30488 Eigenvalues --- 0.33454 0.35370 0.35717 0.38855 0.38855 Eigenvalues --- 0.43926 0.77030 0.77661 Eigenvectors required to have negative eigenvalues: R40 R36 R42 R38 R25 1 0.31377 0.31374 0.22795 0.22788 0.18160 R21 R37 R41 R11 R5 1 0.18157 0.17063 0.17048 0.15378 0.15354 RFO step: Lambda0=6.668893229D-09 Lambda=-5.36775106D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010433 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64592 0.00000 0.00000 0.00002 0.00002 2.64594 R2 2.27164 0.00006 0.00000 0.00007 0.00007 2.27171 R3 5.72125 0.00000 0.00000 0.00073 0.00073 5.72198 R4 4.77900 0.00000 0.00000 0.00115 0.00115 4.78015 R5 5.51877 0.00000 0.00000 0.00041 0.00041 5.51918 R6 2.79568 0.00001 0.00000 0.00003 0.00003 2.79570 R7 2.64594 0.00000 0.00000 0.00001 0.00001 2.64595 R8 2.27165 0.00005 0.00000 0.00006 0.00006 2.27171 R9 5.72140 0.00000 0.00000 0.00061 0.00061 5.72201 R10 4.77915 0.00000 0.00000 0.00105 0.00105 4.78019 R11 5.51890 0.00000 0.00000 0.00039 0.00039 5.51929 R12 2.79566 0.00001 0.00000 0.00004 0.00004 2.79570 R13 5.27417 0.00000 0.00000 0.00144 0.00144 5.27560 R14 5.27426 0.00000 0.00000 0.00113 0.00113 5.27539 R15 5.30782 0.00001 0.00000 0.00088 0.00088 5.30871 R16 5.30750 0.00002 0.00000 0.00125 0.00125 5.30876 R17 2.94485 0.00001 0.00000 0.00007 0.00007 2.94492 R18 2.06645 0.00001 0.00000 0.00001 0.00001 2.06646 R19 2.07478 0.00000 0.00000 0.00001 0.00001 2.07479 R20 2.86201 0.00000 0.00000 0.00003 0.00003 2.86204 R21 5.55601 0.00000 0.00000 0.00037 0.00037 5.55638 R22 2.06646 0.00001 0.00000 0.00000 0.00000 2.06646 R23 2.07478 0.00000 0.00000 0.00001 0.00001 2.07479 R24 2.86201 0.00000 0.00000 0.00003 0.00003 2.86204 R25 5.55587 0.00000 0.00000 0.00049 0.00049 5.55637 R26 2.05545 0.00000 0.00000 0.00001 0.00001 2.05545 R27 2.65206 0.00000 0.00000 0.00007 0.00007 2.65213 R28 2.62946 -0.00001 0.00000 -0.00008 -0.00008 2.62938 R29 5.24882 0.00000 0.00000 0.00001 0.00001 5.24883 R30 5.33764 0.00000 0.00000 -0.00033 -0.00033 5.33732 R31 2.05545 0.00000 0.00000 0.00001 0.00001 2.05545 R32 2.62946 -0.00001 0.00000 -0.00008 -0.00008 2.62938 R33 5.24890 0.00000 0.00000 -0.00002 -0.00002 5.24888 R34 5.33765 0.00000 0.00000 -0.00027 -0.00027 5.33738 R35 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R36 4.32817 0.00000 0.00000 0.00040 0.00040 4.32857 R37 4.81834 0.00000 0.00000 0.00001 0.00001 4.81836 R38 5.05400 0.00000 0.00000 0.00029 0.00029 5.05429 R39 2.05501 0.00000 0.00000 -0.00001 -0.00001 2.05500 R40 4.32839 0.00000 0.00000 0.00024 0.00024 4.32862 R41 4.81853 0.00000 0.00000 -0.00016 -0.00016 4.81837 R42 5.05422 0.00000 0.00000 0.00013 0.00013 5.05435 R43 2.04116 0.00000 0.00000 -0.00002 -0.00002 2.04113 R44 2.64180 -0.00002 0.00000 -0.00014 -0.00014 2.64166 R45 2.04115 0.00000 0.00000 -0.00002 -0.00002 2.04113 A1 2.12040 0.00000 0.00000 0.00001 0.00001 2.12041 A2 1.56864 0.00000 0.00000 0.00006 0.00006 1.56869 A3 1.99301 0.00000 0.00000 0.00004 0.00004 1.99304 A4 1.88593 0.00000 0.00000 0.00000 0.00000 1.88594 A5 1.83122 0.00000 0.00000 0.00006 0.00006 1.83128 A6 1.80050 0.00000 0.00000 0.00000 0.00000 1.80050 A7 2.27665 0.00000 0.00000 -0.00001 -0.00001 2.27664 A8 0.80312 0.00000 0.00000 -0.00008 -0.00008 0.80304 A9 1.61509 0.00000 0.00000 -0.00008 -0.00008 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-2.28996 0.00000 0.00000 0.00019 0.00019 -2.28978 D216 2.28401 0.00000 0.00000 0.00004 0.00004 2.28404 D217 0.90662 0.00000 0.00000 -0.00009 -0.00009 0.90653 D218 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D219 0.43804 0.00000 0.00000 -0.00006 -0.00006 0.43798 D220 0.42971 0.00000 0.00000 -0.00008 -0.00008 0.42963 D221 -1.38335 0.00000 0.00000 0.00012 0.00012 -1.38323 D222 1.84600 0.00000 0.00000 0.00003 0.00003 1.84603 D223 0.46862 0.00000 0.00000 -0.00010 -0.00010 0.46852 D224 -0.43798 0.00000 0.00000 -0.00004 -0.00004 -0.43802 D225 0.00004 0.00000 0.00000 -0.00007 -0.00007 -0.00003 D226 -0.00829 0.00000 0.00000 -0.00009 -0.00009 -0.00838 D227 -1.82136 0.00000 0.00000 0.00011 0.00011 -1.82124 D228 1.85437 0.00000 0.00000 -0.00002 -0.00002 1.85435 D229 0.47698 0.00000 0.00000 -0.00014 -0.00014 0.47684 D230 -0.42961 0.00000 0.00000 -0.00009 -0.00009 -0.42970 D231 0.00840 0.00000 0.00000 -0.00012 -0.00012 0.00829 D232 0.00007 0.00000 0.00000 -0.00014 -0.00014 -0.00006 D233 -1.81299 0.00000 0.00000 0.00007 0.00007 -1.81292 D234 -2.61574 0.00000 0.00000 -0.00017 -0.00017 -2.61591 D235 2.29006 0.00000 0.00000 -0.00030 -0.00030 2.28976 D236 1.38346 0.00000 0.00000 -0.00024 -0.00024 1.38322 D237 1.82148 0.00000 0.00000 -0.00027 -0.00027 1.82121 D238 1.81315 0.00000 0.00000 -0.00029 -0.00029 1.81286 D239 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000691 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-2.350409D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4002 -DE/DX = 0.0 ! ! R2 R(1,5) 1.2021 -DE/DX = 0.0001 ! ! R3 R(1,7) 3.0276 -DE/DX = 0.0 ! ! R4 R(1,10) 2.5289 -DE/DX = 0.0 ! ! R5 R(1,16) 2.9204 -DE/DX = 0.0 ! ! R6 R(1,20) 1.4794 -DE/DX = 0.0 ! ! R7 R(2,3) 1.4002 -DE/DX = 0.0 ! ! R8 R(2,4) 1.2021 -DE/DX = 0.0001 ! ! R9 R(2,6) 3.0276 -DE/DX = 0.0 ! ! R10 R(2,8) 2.529 -DE/DX = 0.0 ! ! R11 R(2,18) 2.9205 -DE/DX = 0.0 ! ! R12 R(2,22) 1.4794 -DE/DX = 0.0 ! ! R13 R(3,8) 2.791 -DE/DX = 0.0 ! ! R14 R(3,10) 2.791 -DE/DX = 0.0 ! ! R15 R(4,8) 2.8088 -DE/DX = 0.0 ! ! R16 R(5,10) 2.8086 -DE/DX = 0.0 ! ! R17 R(6,7) 1.5583 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0935 -DE/DX = 0.0 ! ! R19 R(6,9) 1.0979 -DE/DX = 0.0 ! ! R20 R(6,18) 1.5145 -DE/DX = 0.0 ! ! R21 R(6,22) 2.9401 -DE/DX = 0.0 ! ! R22 R(7,10) 1.0935 -DE/DX = 0.0 ! ! R23 R(7,11) 1.0979 -DE/DX = 0.0 ! ! R24 R(7,16) 1.5145 -DE/DX = 0.0 ! ! R25 R(7,20) 2.94 -DE/DX = 0.0 ! ! R26 R(12,13) 1.0877 -DE/DX = 0.0 ! ! R27 R(12,14) 1.4034 -DE/DX = 0.0 ! ! R28 R(12,16) 1.3915 -DE/DX = 0.0 ! ! R29 R(12,20) 2.7776 -DE/DX = 0.0 ! ! R30 R(12,21) 2.8246 -DE/DX = 0.0 ! ! R31 R(14,15) 1.0877 -DE/DX = 0.0 ! ! R32 R(14,18) 1.3914 -DE/DX = 0.0 ! ! R33 R(14,22) 2.7776 -DE/DX = 0.0 ! ! R34 R(14,23) 2.8246 -DE/DX = 0.0 ! ! R35 R(16,17) 1.0875 -DE/DX = 0.0 ! ! R36 R(16,20) 2.2904 -DE/DX = 0.0 ! ! R37 R(16,21) 2.5498 -DE/DX = 0.0 ! ! R38 R(17,20) 2.6745 -DE/DX = 0.0 ! ! R39 R(18,19) 1.0875 -DE/DX = 0.0 ! ! R40 R(18,22) 2.2905 -DE/DX = 0.0 ! ! R41 R(18,23) 2.5499 -DE/DX = 0.0 ! ! R42 R(19,22) 2.6746 -DE/DX = 0.0 ! ! R43 R(20,21) 1.0801 -DE/DX = 0.0 ! ! R44 R(20,22) 1.398 -DE/DX = 0.0 ! ! R45 R(22,23) 1.0801 -DE/DX = 0.0 ! ! A1 A(3,1,5) 121.4899 -DE/DX = 0.0 ! ! A2 A(3,1,7) 89.8762 -DE/DX = 0.0 ! ! A3 A(3,1,16) 114.1908 -DE/DX = 0.0 ! ! A4 A(3,1,20) 108.0561 -DE/DX = 0.0 ! ! A5 A(5,1,7) 104.921 -DE/DX = 0.0 ! ! A6 A(5,1,16) 103.161 -DE/DX = 0.0 ! ! A7 A(5,1,20) 130.4426 -DE/DX = 0.0 ! ! A8 A(10,1,16) 46.0154 -DE/DX = 0.0 ! ! A9 A(10,1,20) 92.5379 -DE/DX = 0.0 ! ! A10 A(3,2,4) 121.4895 -DE/DX = 0.0 ! ! A11 A(3,2,6) 89.8722 -DE/DX = 0.0 ! ! A12 A(3,2,18) 114.1878 -DE/DX = 0.0 ! ! A13 A(3,2,22) 108.0557 -DE/DX = 0.0 ! ! A14 A(4,2,6) 104.9245 -DE/DX = 0.0 ! ! A15 A(4,2,18) 103.1624 -DE/DX = 0.0 ! ! A16 A(4,2,22) 130.4434 -DE/DX = 0.0 ! ! A17 A(8,2,18) 46.0144 -DE/DX = 0.0 ! ! A18 A(8,2,22) 92.5378 -DE/DX = 0.0 ! ! A19 A(1,3,2) 108.8176 -DE/DX = 0.0 ! ! A20 A(1,3,8) 105.083 -DE/DX = 0.0 ! ! A21 A(2,3,10) 105.086 -DE/DX = 0.0 ! ! A22 A(8,3,10) 50.1627 -DE/DX = 0.0 ! ! A23 A(2,6,7) 96.8182 -DE/DX = 0.0 ! ! A24 A(2,6,9) 151.8743 -DE/DX = 0.0 ! ! A25 A(7,6,8) 111.6779 -DE/DX = 0.0 ! ! A26 A(7,6,9) 109.2219 -DE/DX = 0.0 ! ! A27 A(7,6,18) 112.8475 -DE/DX = 0.0 ! ! A28 A(7,6,22) 88.4366 -DE/DX = 0.0 ! ! A29 A(8,6,9) 105.415 -DE/DX = 0.0 ! ! A30 A(8,6,18) 110.8118 -DE/DX = 0.0 ! ! A31 A(8,6,22) 81.7366 -DE/DX = 0.0 ! ! A32 A(9,6,18) 106.4463 -DE/DX = 0.0 ! ! A33 A(9,6,22) 155.9527 -DE/DX = 0.0 ! ! A34 A(1,7,6) 96.8179 -DE/DX = 0.0 ! ! A35 A(1,7,11) 151.8745 -DE/DX = 0.0 ! ! A36 A(6,7,10) 111.6787 -DE/DX = 0.0 ! ! A37 A(6,7,11) 109.2218 -DE/DX = 0.0 ! ! A38 A(6,7,16) 112.8475 -DE/DX = 0.0 ! ! A39 A(6,7,20) 88.4378 -DE/DX = 0.0 ! ! A40 A(10,7,11) 105.4152 -DE/DX = 0.0 ! ! A41 A(10,7,16) 110.8104 -DE/DX = 0.0 ! ! A42 A(10,7,20) 81.7368 -DE/DX = 0.0 ! ! A43 A(11,7,16) 106.4466 -DE/DX = 0.0 ! ! A44 A(11,7,20) 155.9508 -DE/DX = 0.0 ! ! A45 A(3,8,4) 47.8822 -DE/DX = 0.0 ! ! A46 A(3,8,6) 110.3516 -DE/DX = 0.0 ! ! A47 A(4,8,6) 123.6207 -DE/DX = 0.0 ! ! A48 A(3,10,5) 47.8831 -DE/DX = 0.0 ! ! A49 A(3,10,7) 110.3494 -DE/DX = 0.0 ! ! A50 A(5,10,7) 123.6229 -DE/DX = 0.0 ! ! A51 A(13,12,14) 119.65 -DE/DX = 0.0 ! ! A52 A(13,12,16) 120.1778 -DE/DX = 0.0 ! ! A53 A(13,12,20) 112.5246 -DE/DX = 0.0 ! ! A54 A(13,12,21) 90.3735 -DE/DX = 0.0 ! ! A55 A(14,12,16) 118.5739 -DE/DX = 0.0 ! ! A56 A(14,12,20) 89.9452 -DE/DX = 0.0 ! ! A57 A(14,12,21) 103.0547 -DE/DX = 0.0 ! ! A58 A(12,14,15) 119.65 -DE/DX = 0.0 ! ! A59 A(12,14,18) 118.5741 -DE/DX = 0.0 ! ! A60 A(12,14,22) 89.9428 -DE/DX = 0.0 ! ! A61 A(12,14,23) 103.051 -DE/DX = 0.0 ! ! A62 A(15,14,18) 120.1778 -DE/DX = 0.0 ! ! A63 A(15,14,22) 112.5249 -DE/DX = 0.0 ! ! A64 A(15,14,23) 90.3739 -DE/DX = 0.0 ! ! A65 A(1,16,12) 124.2175 -DE/DX = 0.0 ! ! A66 A(1,16,17) 87.2967 -DE/DX = 0.0 ! ! A67 A(1,16,21) 47.2299 -DE/DX = 0.0 ! ! A68 A(7,16,12) 119.3311 -DE/DX = 0.0 ! ! A69 A(7,16,17) 116.1101 -DE/DX = 0.0 ! ! A70 A(7,16,21) 123.6564 -DE/DX = 0.0 ! ! A71 A(12,16,17) 119.6403 -DE/DX = 0.0 ! ! A72 A(17,16,21) 82.208 -DE/DX = 0.0 ! ! A73 A(2,18,14) 124.2142 -DE/DX = 0.0 ! ! A74 A(2,18,19) 87.2961 -DE/DX = 0.0 ! ! A75 A(2,18,23) 47.2283 -DE/DX = 0.0 ! ! A76 A(6,18,14) 119.3319 -DE/DX = 0.0 ! ! A77 A(6,18,19) 116.1106 -DE/DX = 0.0 ! ! A78 A(6,18,23) 123.6542 -DE/DX = 0.0 ! ! A79 A(14,18,19) 119.6405 -DE/DX = 0.0 ! ! A80 A(19,18,23) 82.2105 -DE/DX = 0.0 ! ! A81 A(1,20,12) 128.6398 -DE/DX = 0.0 ! ! A82 A(1,20,17) 90.5096 -DE/DX = 0.0 ! ! A83 A(1,20,21) 119.2524 -DE/DX = 0.0 ! ! A84 A(1,20,22) 107.2863 -DE/DX = 0.0 ! ! A85 A(7,20,12) 51.9598 -DE/DX = 0.0 ! ! A86 A(7,20,17) 46.271 -DE/DX = 0.0 ! ! A87 A(7,20,21) 120.9332 -DE/DX = 0.0 ! ! A88 A(7,20,22) 91.565 -DE/DX = 0.0 ! ! A89 A(12,20,17) 46.3651 -DE/DX = 0.0 ! ! A90 A(12,20,22) 90.0566 -DE/DX = 0.0 ! ! A91 A(16,20,22) 106.9645 -DE/DX = 0.0 ! ! A92 A(17,20,21) 76.105 -DE/DX = 0.0 ! ! A93 A(17,20,22) 130.6822 -DE/DX = 0.0 ! ! A94 A(21,20,22) 126.3777 -DE/DX = 0.0 ! ! A95 A(2,22,14) 128.6386 -DE/DX = 0.0 ! ! A96 A(2,22,19) 90.5077 -DE/DX = 0.0 ! ! A97 A(2,22,20) 107.2871 -DE/DX = 0.0 ! ! A98 A(2,22,23) 119.2529 -DE/DX = 0.0 ! ! A99 A(6,22,14) 51.9589 -DE/DX = 0.0 ! ! A100 A(6,22,19) 46.2696 -DE/DX = 0.0 ! ! A101 A(6,22,20) 91.5606 -DE/DX = 0.0 ! ! A102 A(6,22,23) 120.9327 -DE/DX = 0.0 ! ! A103 A(14,22,19) 46.3638 -DE/DX = 0.0 ! ! A104 A(14,22,20) 90.0554 -DE/DX = 0.0 ! ! A105 A(18,22,20) 106.9612 -DE/DX = 0.0 ! ! A106 A(19,22,20) 130.6778 -DE/DX = 0.0 ! ! A107 A(19,22,23) 76.1066 -DE/DX = 0.0 ! ! A108 A(20,22,23) 126.3787 -DE/DX = 0.0 ! ! D1 D(5,1,3,2) 174.0942 -DE/DX = 0.0 ! ! D2 D(5,1,3,8) -118.0981 -DE/DX = 0.0 ! ! D3 D(7,1,3,2) -78.4101 -DE/DX = 0.0 ! ! D4 D(7,1,3,8) -10.6025 -DE/DX = 0.0 ! ! D5 D(16,1,3,2) -61.3025 -DE/DX = 0.0 ! ! D6 D(16,1,3,8) 6.5052 -DE/DX = 0.0 ! ! D7 D(20,1,3,2) -7.0129 -DE/DX = 0.0 ! ! D8 D(20,1,3,8) 60.7947 -DE/DX = 0.0 ! ! D9 D(3,1,7,6) 35.0406 -DE/DX = 0.0 ! ! D10 D(3,1,7,11) -122.9382 -DE/DX = 0.0 ! ! D11 D(5,1,7,6) 157.7243 -DE/DX = 0.0 ! ! D12 D(5,1,7,11) -0.2545 -DE/DX = 0.0 ! ! D13 D(3,1,16,12) 81.4845 -DE/DX = 0.0 ! ! D14 D(3,1,16,17) -153.9999 -DE/DX = 0.0 ! ! D15 D(3,1,16,21) 124.1184 -DE/DX = 0.0 ! ! D16 D(5,1,16,12) -144.6377 -DE/DX = 0.0 ! ! D17 D(5,1,16,17) -20.122 -DE/DX = 0.0 ! ! D18 D(5,1,16,21) -102.0038 -DE/DX = 0.0 ! ! D19 D(10,1,16,12) 137.7473 -DE/DX = 0.0 ! ! D20 D(10,1,16,17) -97.7371 -DE/DX = 0.0 ! ! D21 D(10,1,16,21) -179.6188 -DE/DX = 0.0 ! ! D22 D(3,1,20,12) -100.2159 -DE/DX = 0.0 ! ! D23 D(3,1,20,17) -129.0064 -DE/DX = 0.0 ! ! D24 D(3,1,20,21) 156.674 -DE/DX = 0.0 ! ! D25 D(3,1,20,22) 4.268 -DE/DX = 0.0 ! ! D26 D(5,1,20,12) 78.5436 -DE/DX = 0.0 ! ! D27 D(5,1,20,17) 49.753 -DE/DX = 0.0 ! ! D28 D(5,1,20,21) -24.5665 -DE/DX = 0.0 ! ! D29 D(5,1,20,22) -176.9725 -DE/DX = 0.0 ! ! D30 D(10,1,20,12) -14.2138 -DE/DX = 0.0 ! ! D31 D(10,1,20,17) -43.0043 -DE/DX = 0.0 ! ! D32 D(10,1,20,21) -117.3239 -DE/DX = 0.0 ! ! D33 D(10,1,20,22) 90.2701 -DE/DX = 0.0 ! ! D34 D(4,2,3,1) -174.0939 -DE/DX = 0.0 ! ! D35 D(4,2,3,10) 118.1031 -DE/DX = 0.0 ! ! D36 D(6,2,3,1) 78.4089 -DE/DX = 0.0 ! ! D37 D(6,2,3,10) 10.6059 -DE/DX = 0.0 ! ! D38 D(18,2,3,1) 61.3043 -DE/DX = 0.0 ! ! D39 D(18,2,3,10) -6.4987 -DE/DX = 0.0 ! ! D40 D(22,2,3,1) 7.0128 -DE/DX = 0.0 ! ! D41 D(22,2,3,10) -60.7902 -DE/DX = 0.0 ! ! D42 D(3,2,6,7) -35.0454 -DE/DX = 0.0 ! ! D43 D(3,2,6,9) 122.9338 -DE/DX = 0.0 ! ! D44 D(4,2,6,7) -157.7279 -DE/DX = 0.0 ! ! D45 D(4,2,6,9) 0.2512 -DE/DX = 0.0 ! ! D46 D(3,2,18,14) -81.4918 -DE/DX = 0.0 ! ! D47 D(3,2,18,19) 153.994 -DE/DX = 0.0 ! ! D48 D(3,2,18,23) -124.1204 -DE/DX = 0.0 ! ! D49 D(4,2,18,14) 144.6321 -DE/DX = 0.0 ! ! D50 D(4,2,18,19) 20.118 -DE/DX = 0.0 ! ! D51 D(4,2,18,23) 102.0035 -DE/DX = 0.0 ! ! D52 D(8,2,18,14) -137.7475 -DE/DX = 0.0 ! ! D53 D(8,2,18,19) 97.7383 -DE/DX = 0.0 ! ! D54 D(8,2,18,23) 179.6238 -DE/DX = 0.0 ! ! D55 D(3,2,22,14) 100.2148 -DE/DX = 0.0 ! ! D56 D(3,2,22,19) 129.0015 -DE/DX = 0.0 ! ! D57 D(3,2,22,20) -4.2676 -DE/DX = 0.0 ! ! D58 D(3,2,22,23) -156.6783 -DE/DX = 0.0 ! ! D59 D(4,2,22,14) -78.5452 -DE/DX = 0.0 ! ! D60 D(4,2,22,19) -49.7584 -DE/DX = 0.0 ! ! D61 D(4,2,22,20) 176.9724 -DE/DX = 0.0 ! ! D62 D(4,2,22,23) 24.5617 -DE/DX = 0.0 ! ! D63 D(8,2,22,14) 14.2187 -DE/DX = 0.0 ! ! D64 D(8,2,22,19) 43.0054 -DE/DX = 0.0 ! ! D65 D(8,2,22,20) -90.2637 -DE/DX = 0.0 ! ! D66 D(8,2,22,23) 117.3256 -DE/DX = 0.0 ! ! D67 D(1,3,8,4) -133.4402 -DE/DX = 0.0 ! ! D68 D(1,3,8,6) -16.0032 -DE/DX = 0.0 ! ! D69 D(10,3,8,4) -169.9487 -DE/DX = 0.0 ! ! D70 D(10,3,8,6) -52.5117 -DE/DX = 0.0 ! ! D71 D(2,3,10,5) 133.4392 -DE/DX = 0.0 ! ! D72 D(2,3,10,7) 15.9975 -DE/DX = 0.0 ! ! D73 D(8,3,10,5) 169.9528 -DE/DX = 0.0 ! ! D74 D(8,3,10,7) 52.511 -DE/DX = 0.0 ! ! D75 D(2,6,7,1) 0.0018 -DE/DX = 0.0 ! ! D76 D(2,6,7,10) 53.0114 -DE/DX = 0.0 ! ! D77 D(2,6,7,11) 169.2131 -DE/DX = 0.0 ! ! D78 D(2,6,7,16) -72.6051 -DE/DX = 0.0 ! ! D79 D(2,6,7,20) -27.4589 -DE/DX = 0.0 ! ! D80 D(8,6,7,1) -53.0085 -DE/DX = 0.0 ! ! D81 D(8,6,7,10) 0.0011 -DE/DX = 0.0 ! ! D82 D(8,6,7,11) 116.2028 -DE/DX = 0.0 ! ! D83 D(8,6,7,16) -125.6154 -DE/DX = 0.0 ! ! D84 D(8,6,7,20) -80.4693 -DE/DX = 0.0 ! ! D85 D(9,6,7,1) -169.2095 -DE/DX = 0.0 ! ! D86 D(9,6,7,10) -116.1999 -DE/DX = 0.0 ! ! D87 D(9,6,7,11) 0.0018 -DE/DX = 0.0 ! ! D88 D(9,6,7,16) 118.1835 -DE/DX = 0.0 ! ! D89 D(9,6,7,20) 163.3297 -DE/DX = 0.0 ! ! D90 D(18,6,7,1) 72.6091 -DE/DX = 0.0 ! ! D91 D(18,6,7,10) 125.6187 -DE/DX = 0.0 ! ! D92 D(18,6,7,11) -118.1796 -DE/DX = 0.0 ! ! D93 D(18,6,7,16) 0.0021 -DE/DX = 0.0 ! ! D94 D(18,6,7,20) 45.1483 -DE/DX = 0.0 ! ! D95 D(22,6,7,1) 27.4612 -DE/DX = 0.0 ! ! D96 D(22,6,7,10) 80.4707 -DE/DX = 0.0 ! ! D97 D(22,6,7,11) -163.3275 -DE/DX = 0.0 ! ! D98 D(22,6,7,16) -45.1458 -DE/DX = 0.0 ! ! D99 D(22,6,7,20) 0.0004 -DE/DX = 0.0 ! ! D100 D(7,6,8,3) 50.6562 -DE/DX = 0.0 ! ! D101 D(7,6,8,4) 102.8958 -DE/DX = 0.0 ! ! D102 D(9,6,8,3) 169.1528 -DE/DX = 0.0 ! ! D103 D(9,6,8,4) -138.6076 -DE/DX = 0.0 ! ! D104 D(18,6,8,3) -76.0767 -DE/DX = 0.0 ! ! D105 D(18,6,8,4) -23.837 -DE/DX = 0.0 ! ! D106 D(22,6,8,3) -34.3299 -DE/DX = 0.0 ! ! D107 D(22,6,8,4) 17.9097 -DE/DX = 0.0 ! ! D108 D(7,6,18,14) 33.6846 -DE/DX = 0.0 ! ! D109 D(7,6,18,19) -171.1993 -DE/DX = 0.0 ! ! D110 D(7,6,18,23) -72.8634 -DE/DX = 0.0 ! ! D111 D(8,6,18,14) 159.7682 -DE/DX = 0.0 ! ! D112 D(8,6,18,19) -45.1157 -DE/DX = 0.0 ! ! D113 D(8,6,18,23) 53.2202 -DE/DX = 0.0 ! ! D114 D(9,6,18,14) -86.1088 -DE/DX = 0.0 ! ! D115 D(9,6,18,19) 69.0073 -DE/DX = 0.0 ! ! D116 D(9,6,18,23) 167.3433 -DE/DX = 0.0 ! ! D117 D(7,6,22,14) 88.848 -DE/DX = 0.0 ! ! D118 D(7,6,22,19) 151.198 -DE/DX = 0.0 ! ! D119 D(7,6,22,20) -0.0009 -DE/DX = 0.0 ! ! D120 D(7,6,22,23) 135.0755 -DE/DX = 0.0 ! ! D121 D(8,6,22,14) -158.9814 -DE/DX = 0.0 ! ! D122 D(8,6,22,19) -96.6314 -DE/DX = 0.0 ! ! D123 D(8,6,22,20) 112.1697 -DE/DX = 0.0 ! ! D124 D(8,6,22,23) -112.7538 -DE/DX = 0.0 ! ! D125 D(9,6,22,14) -49.4893 -DE/DX = 0.0 ! ! D126 D(9,6,22,19) 12.8608 -DE/DX = 0.0 ! ! D127 D(9,6,22,20) -138.3382 -DE/DX = 0.0 ! ! D128 D(9,6,22,23) -3.2617 -DE/DX = 0.0 ! ! D129 D(6,7,10,3) -50.6555 -DE/DX = 0.0 ! ! D130 D(6,7,10,5) -102.8948 -DE/DX = 0.0 ! ! D131 D(11,7,10,3) -169.1526 -DE/DX = 0.0 ! ! D132 D(11,7,10,5) 138.6081 -DE/DX = 0.0 ! ! D133 D(16,7,10,3) 76.077 -DE/DX = 0.0 ! ! D134 D(16,7,10,5) 23.8377 -DE/DX = 0.0 ! ! D135 D(20,7,10,3) 34.3319 -DE/DX = 0.0 ! ! D136 D(20,7,10,5) -17.9074 -DE/DX = 0.0 ! ! D137 D(6,7,16,12) -33.6883 -DE/DX = 0.0 ! ! D138 D(6,7,16,17) 171.1994 -DE/DX = 0.0 ! ! D139 D(6,7,16,21) 72.8659 -DE/DX = 0.0 ! ! D140 D(10,7,16,12) -159.772 -DE/DX = 0.0 ! ! D141 D(10,7,16,17) 45.1157 -DE/DX = 0.0 ! ! D142 D(10,7,16,21) -53.2178 -DE/DX = 0.0 ! ! D143 D(11,7,16,12) 86.1052 -DE/DX = 0.0 ! ! D144 D(11,7,16,17) -69.0071 -DE/DX = 0.0 ! ! D145 D(11,7,16,21) -167.3406 -DE/DX = 0.0 ! ! D146 D(6,7,20,12) -88.8479 -DE/DX = 0.0 ! ! D147 D(6,7,20,17) -151.1987 -DE/DX = 0.0 ! ! D148 D(6,7,20,21) -135.0801 -DE/DX = 0.0 ! ! D149 D(6,7,20,22) -0.0009 -DE/DX = 0.0 ! ! D150 D(10,7,20,12) 158.9808 -DE/DX = 0.0 ! ! D151 D(10,7,20,17) 96.6301 -DE/DX = 0.0 ! ! D152 D(10,7,20,21) 112.7487 -DE/DX = 0.0 ! ! D153 D(10,7,20,22) -112.1721 -DE/DX = 0.0 ! ! D154 D(11,7,20,12) 49.4889 -DE/DX = 0.0 ! ! D155 D(11,7,20,17) -12.8618 -DE/DX = 0.0 ! ! D156 D(11,7,20,21) 3.2568 -DE/DX = 0.0 ! ! D157 D(11,7,20,22) 138.336 -DE/DX = 0.0 ! ! D158 D(13,12,14,15) 0.0002 -DE/DX = 0.0 ! ! D159 D(13,12,14,18) -165.6194 -DE/DX = 0.0 ! ! D160 D(13,12,14,22) -116.1186 -DE/DX = 0.0 ! ! D161 D(13,12,14,23) -98.028 -DE/DX = 0.0 ! ! D162 D(16,12,14,15) 165.6189 -DE/DX = 0.0 ! ! D163 D(16,12,14,18) -0.0007 -DE/DX = 0.0 ! ! D164 D(16,12,14,22) 49.5001 -DE/DX = 0.0 ! ! D165 D(16,12,14,23) 67.5908 -DE/DX = 0.0 ! ! D166 D(20,12,14,15) 116.1202 -DE/DX = 0.0 ! ! D167 D(20,12,14,18) -49.4994 -DE/DX = 0.0 ! ! D168 D(20,12,14,22) 0.0014 -DE/DX = 0.0 ! ! D169 D(20,12,14,23) 18.092 -DE/DX = 0.0 ! ! D170 D(21,12,14,15) 98.0301 -DE/DX = 0.0 ! ! D171 D(21,12,14,18) -67.5895 -DE/DX = 0.0 ! ! D172 D(21,12,14,22) -18.0887 -DE/DX = 0.0 ! ! D173 D(21,12,14,23) 0.0019 -DE/DX = 0.0 ! ! D174 D(13,12,16,1) 104.106 -DE/DX = 0.0 ! ! D175 D(13,12,16,7) -158.8655 -DE/DX = 0.0 ! ! D176 D(13,12,16,17) -4.6373 -DE/DX = 0.0 ! ! D177 D(14,12,16,1) -61.4346 -DE/DX = 0.0 ! ! D178 D(14,12,16,7) 35.5939 -DE/DX = 0.0 ! ! D179 D(14,12,16,17) -170.1779 -DE/DX = 0.0 ! ! D180 D(13,12,20,1) -125.2391 -DE/DX = 0.0 ! ! D181 D(13,12,20,7) -145.7052 -DE/DX = 0.0 ! ! D182 D(13,12,20,17) -83.5254 -DE/DX = 0.0 ! ! D183 D(13,12,20,22) 122.3519 -DE/DX = 0.0 ! ! D184 D(14,12,20,1) 112.4063 -DE/DX = 0.0 ! ! D185 D(14,12,20,7) 91.9401 -DE/DX = 0.0 ! ! D186 D(14,12,20,17) 154.1199 -DE/DX = 0.0 ! ! D187 D(14,12,20,22) -0.0028 -DE/DX = 0.0 ! ! D188 D(12,14,18,2) 61.436 -DE/DX = 0.0 ! ! D189 D(12,14,18,6) -35.5918 -DE/DX = 0.0 ! ! D190 D(12,14,18,19) 170.176 -DE/DX = 0.0 ! ! D191 D(15,14,18,2) -104.1055 -DE/DX = 0.0 ! ! D192 D(15,14,18,6) 158.8667 -DE/DX = 0.0 ! ! D193 D(15,14,18,19) 4.6345 -DE/DX = 0.0 ! ! D194 D(12,14,22,2) -112.4115 -DE/DX = 0.0 ! ! D195 D(12,14,22,6) -91.9411 -DE/DX = 0.0 ! ! D196 D(12,14,22,19) -154.1201 -DE/DX = 0.0 ! ! D197 D(12,14,22,20) -0.0028 -DE/DX = 0.0 ! ! D198 D(15,14,22,2) 125.2349 -DE/DX = 0.0 ! ! D199 D(15,14,22,6) 145.7053 -DE/DX = 0.0 ! ! D200 D(15,14,22,19) 83.5263 -DE/DX = 0.0 ! ! D201 D(15,14,22,20) -122.3563 -DE/DX = 0.0 ! ! D202 D(20,16,21,12) -109.6651 -DE/DX = 0.0 ! ! D203 D(22,18,23,14) 109.6676 -DE/DX = 0.0 ! ! D204 D(1,20,22,2) -0.0002 -DE/DX = 0.0 ! ! D205 D(1,20,22,6) -78.9186 -DE/DX = 0.0 ! ! D206 D(1,20,22,14) -130.8628 -DE/DX = 0.0 ! ! D207 D(1,20,22,18) -105.7663 -DE/DX = 0.0 ! ! D208 D(1,20,22,19) -106.2436 -DE/DX = 0.0 ! ! D209 D(1,20,22,23) 149.8756 -DE/DX = 0.0 ! ! D210 D(7,20,22,2) 78.9189 -DE/DX = 0.0 ! ! D211 D(7,20,22,6) 0.0005 -DE/DX = 0.0 ! ! D212 D(7,20,22,14) -51.9437 -DE/DX = 0.0 ! ! D213 D(7,20,22,18) -26.8472 -DE/DX = 0.0 ! ! D214 D(7,20,22,19) -27.3245 -DE/DX = 0.0 ! ! D215 D(7,20,22,23) -131.2053 -DE/DX = 0.0 ! ! D216 D(12,20,22,2) 130.864 -DE/DX = 0.0 ! ! D217 D(12,20,22,6) 51.9455 -DE/DX = 0.0 ! ! D218 D(12,20,22,14) 0.0014 -DE/DX = 0.0 ! ! D219 D(12,20,22,18) 25.0979 -DE/DX = 0.0 ! ! D220 D(12,20,22,19) 24.6206 -DE/DX = 0.0 ! ! D221 D(12,20,22,23) -79.2603 -DE/DX = 0.0 ! ! D222 D(16,20,22,2) 105.7683 -DE/DX = 0.0 ! ! D223 D(16,20,22,6) 26.8498 -DE/DX = 0.0 ! ! D224 D(16,20,22,14) -25.0943 -DE/DX = 0.0 ! ! D225 D(16,20,22,18) 0.0022 -DE/DX = 0.0 ! ! D226 D(16,20,22,19) -0.4751 -DE/DX = 0.0 ! ! D227 D(16,20,22,23) -104.356 -DE/DX = 0.0 ! ! D228 D(17,20,22,2) 106.2476 -DE/DX = 0.0 ! ! D229 D(17,20,22,6) 27.3291 -DE/DX = 0.0 ! ! D230 D(17,20,22,14) -24.615 -DE/DX = 0.0 ! ! D231 D(17,20,22,18) 0.4814 -DE/DX = 0.0 ! ! D232 D(17,20,22,19) 0.0041 -DE/DX = 0.0 ! ! D233 D(17,20,22,23) -103.8767 -DE/DX = 0.0 ! ! D234 D(21,20,22,2) -149.871 -DE/DX = 0.0 ! ! D235 D(21,20,22,6) 131.2105 -DE/DX = 0.0 ! ! D236 D(21,20,22,14) 79.2664 -DE/DX = 0.0 ! ! D237 D(21,20,22,18) 104.3629 -DE/DX = 0.0 ! ! D238 D(21,20,22,19) 103.8856 -DE/DX = 0.0 ! ! D239 D(21,20,22,23) 0.0048 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.499517 1.137680 -0.234571 2 6 0 -1.498227 -1.139520 -0.236006 3 8 0 -2.061719 -0.001603 0.353993 4 8 0 -1.894168 -2.243944 0.025779 5 8 0 -1.896694 2.241327 0.028598 6 6 0 0.985285 -0.779646 1.457870 7 6 0 0.984398 0.778702 1.458770 8 1 0 0.023090 -1.184314 1.783772 9 1 0 1.717547 -1.141119 2.191743 10 1 0 0.021755 1.181913 1.785153 11 1 0 1.716271 1.140161 2.193036 12 6 0 2.330338 0.703233 -0.657181 13 1 0 2.884632 1.242078 -1.422349 14 6 0 2.331156 -0.700178 -0.657987 15 1 0 2.886080 -1.237498 -1.423772 16 6 0 1.389689 1.367756 0.123667 17 1 0 1.265411 2.442852 0.017379 18 6 0 1.391295 -1.366697 0.122105 19 1 0 1.268247 -2.441813 0.014561 20 6 0 -0.406647 0.699254 -1.130154 21 1 0 -0.101892 1.340569 -1.944113 22 6 0 -0.405864 -0.698727 -1.131031 23 1 0 -0.100329 -1.338693 -1.945756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.277201 0.000000 3 O 1.400159 1.400170 0.000000 4 O 3.414515 1.202104 2.272419 0.000000 5 O 1.202099 3.414515 2.272411 4.485272 0.000000 6 C 3.565774 3.027632 3.332886 3.533597 4.413038 7 C 3.027558 3.565847 3.332902 4.413161 3.533463 8 H 3.432740 2.529015 2.790968 2.808778 4.301306 9 H 4.629194 4.029289 4.354156 4.353402 5.402119 10 H 2.528935 3.432853 2.791020 4.301472 2.808610 11 H 4.029216 4.629275 4.354183 5.402263 4.353261 12 C 3.877517 4.269781 4.561735 5.196031 4.550146 13 H 4.543400 5.127267 5.400789 6.089857 5.095570 14 C 4.269784 3.877533 4.561738 4.550177 5.196014 15 H 5.127293 4.543405 5.400796 5.095577 6.089871 16 C 2.920408 3.841335 3.720270 4.882384 3.401834 17 H 3.067862 4.531587 4.142277 5.652350 3.168540 18 C 3.841344 2.920477 3.720290 3.401927 4.882362 19 H 4.531596 3.067919 4.142283 3.168619 5.652332 20 C 1.479410 2.317787 2.330913 3.494469 2.437404 21 H 2.217443 3.319370 3.305093 4.465586 2.815007 22 C 2.317781 1.479400 2.330908 2.437407 3.494457 23 H 3.319384 2.217439 3.305103 2.815012 4.465596 6 7 8 9 10 6 C 0.000000 7 C 1.558348 0.000000 8 H 1.093520 2.209790 0.000000 9 H 1.097926 2.181850 1.743413 0.000000 10 H 2.209801 1.093521 2.366229 2.904739 0.000000 11 H 2.181849 1.097925 2.904745 2.281281 1.743416 12 C 2.912308 2.508883 3.852853 3.448697 3.394656 13 H 3.998819 3.482306 4.935080 4.483679 4.299740 14 C 2.508891 2.912301 3.394664 2.948204 3.852861 15 H 3.482314 3.998812 4.299753 3.800882 4.935090 16 C 2.560269 1.514511 3.337155 3.267857 2.160166 17 H 3.540901 2.219453 4.221355 4.216294 2.502334 18 C 1.514511 2.560268 2.160182 2.107304 3.337182 19 H 2.219462 3.540907 2.502364 2.575616 4.221390 20 C 3.289755 2.940041 3.496208 4.351342 2.985884 21 H 4.153403 3.615982 4.504196 5.155040 3.734687 22 C 2.940111 3.289786 2.985946 3.968049 3.496255 23 H 3.616043 4.153407 3.734762 4.523562 4.504226 11 12 13 14 15 11 H 0.000000 12 C 2.948172 0.000000 13 H 3.800851 1.087695 0.000000 14 C 3.448661 1.403411 2.159385 0.000000 15 H 4.483638 2.159385 2.479577 1.087695 0.000000 16 C 2.107307 1.391451 2.154256 2.402851 3.379512 17 H 2.575610 2.148342 2.477206 3.386822 4.271821 18 C 3.267828 2.402852 3.379512 1.391449 2.154254 19 H 4.216280 3.386826 4.271823 2.148346 2.477209 20 C 3.967968 2.777554 3.348515 3.110774 3.831353 21 H 4.523481 2.824559 3.033359 3.426148 3.980598 22 C 4.351366 3.110760 3.831313 2.777598 3.348561 23 H 5.155032 3.426081 3.980494 2.824565 3.033372 16 17 18 19 20 16 C 0.000000 17 H 1.087461 0.000000 18 C 2.734454 3.813066 0.000000 19 H 3.813066 4.884667 1.087466 0.000000 20 C 2.290368 2.674461 3.011461 3.739244 0.000000 21 H 2.549758 2.632868 3.718623 4.474383 1.080134 22 C 3.011417 3.739187 2.290483 2.674580 1.397981 23 H 3.718539 4.474285 2.549858 2.633006 2.216363 21 22 23 21 H 0.000000 22 C 2.216355 0.000000 23 H 2.679263 1.080132 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.486190 -1.138610 -0.193952 2 6 0 1.486245 1.138590 -0.193959 3 8 0 2.035853 -0.000028 0.407668 4 8 0 1.876918 2.242617 0.077251 5 8 0 1.876795 -2.242656 0.077258 6 6 0 -1.034441 0.779123 1.444175 7 6 0 -1.034473 -0.779225 1.444097 8 1 0 -0.079480 1.183019 1.791601 9 1 0 -1.782596 1.140569 2.161853 10 1 0 -0.079540 -1.183210 1.791499 11 1 0 -1.782664 -1.140711 2.161716 12 6 0 -2.333096 -0.701636 -0.701142 13 1 0 -2.870590 -1.239675 -1.478763 14 6 0 -2.333086 0.701775 -0.701070 15 1 0 -2.870575 1.239902 -1.478633 16 6 0 -1.410384 -1.367204 0.099956 17 1 0 -1.284399 -2.442306 -0.004236 18 6 0 -1.410379 1.367250 0.100106 19 1 0 -1.284356 2.442361 -0.003994 20 6 0 0.413710 -0.698978 -1.113278 21 1 0 0.126718 -1.339603 -1.934207 22 6 0 0.413753 0.699004 -1.113279 23 1 0 0.126736 1.339660 -1.934173 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959289 0.8577324 0.6606697 ********************************************************************** 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) (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) (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) (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) (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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20307 -19.15155 -19.15154 -10.32737 -10.32735 Alpha occ. eigenvalues -- -10.23046 -10.23044 -10.22481 -10.22426 -10.21122 Alpha occ. eigenvalues -- -10.21070 -10.20925 -10.20907 -1.12481 -1.06179 Alpha occ. eigenvalues -- -1.02263 -0.87014 -0.81604 -0.76802 -0.76793 Alpha occ. eigenvalues -- -0.68535 -0.63851 -0.62134 -0.61582 -0.57096 Alpha occ. eigenvalues -- -0.53392 -0.50648 -0.50299 -0.48946 -0.46038 Alpha occ. eigenvalues -- -0.45478 -0.44231 -0.43982 -0.43600 -0.42798 Alpha occ. eigenvalues -- -0.41807 -0.40830 -0.39232 -0.37151 -0.36851 Alpha occ. eigenvalues -- -0.35456 -0.34491 -0.31897 -0.29989 -0.27460 Alpha occ. eigenvalues -- -0.26311 -0.24216 Alpha virt. eigenvalues -- -0.07839 -0.05187 0.03438 0.04518 0.07075 Alpha virt. eigenvalues -- 0.09413 0.09949 0.11365 0.12202 0.12368 Alpha virt. eigenvalues -- 0.14891 0.15049 0.17167 0.17419 0.18644 Alpha virt. eigenvalues -- 0.19720 0.21329 0.21439 0.22505 0.24410 Alpha virt. eigenvalues -- 0.27110 0.27931 0.32358 0.32749 0.39009 Alpha virt. eigenvalues -- 0.40198 0.42384 0.44886 0.45765 0.46691 Alpha virt. eigenvalues -- 0.49413 0.51154 0.52324 0.53600 0.54192 Alpha virt. eigenvalues -- 0.56003 0.57677 0.58961 0.60040 0.60796 Alpha virt. eigenvalues -- 0.61606 0.63705 0.64180 0.64842 0.67742 Alpha virt. eigenvalues -- 0.69907 0.69967 0.73254 0.76277 0.76493 Alpha virt. eigenvalues -- 0.77487 0.79631 0.80064 0.80881 0.82088 Alpha virt. eigenvalues -- 0.82586 0.83832 0.84025 0.85385 0.86172 Alpha virt. eigenvalues -- 0.86523 0.88674 0.89333 0.91080 0.93355 Alpha virt. eigenvalues -- 0.94483 0.97567 0.98518 0.99971 1.00650 Alpha virt. eigenvalues -- 1.03248 1.07041 1.07690 1.10066 1.10351 Alpha virt. eigenvalues -- 1.13325 1.16474 1.17531 1.21530 1.22884 Alpha virt. eigenvalues -- 1.24034 1.27617 1.33208 1.35504 1.38809 Alpha virt. eigenvalues -- 1.38851 1.39711 1.43768 1.47165 1.47354 Alpha virt. eigenvalues -- 1.48143 1.50626 1.51623 1.60114 1.62369 Alpha virt. eigenvalues -- 1.68565 1.70757 1.71617 1.73490 1.76207 Alpha virt. eigenvalues -- 1.77185 1.78514 1.80424 1.80960 1.83292 Alpha virt. eigenvalues -- 1.84643 1.85163 1.85178 1.87090 1.89815 Alpha virt. eigenvalues -- 1.94861 1.95141 1.95991 1.98228 1.98765 Alpha virt. eigenvalues -- 2.04132 2.04615 2.06706 2.09129 2.09858 Alpha virt. eigenvalues -- 2.14599 2.15963 2.22487 2.22933 2.25723 Alpha virt. eigenvalues -- 2.25858 2.28495 2.29268 2.30836 2.36277 Alpha virt. eigenvalues -- 2.36522 2.40350 2.42315 2.44869 2.50044 Alpha virt. eigenvalues -- 2.52771 2.55807 2.58304 2.62668 2.64356 Alpha virt. eigenvalues -- 2.65725 2.65990 2.67473 2.69514 2.70051 Alpha virt. eigenvalues -- 2.72319 2.81565 2.82342 2.90361 2.91249 Alpha virt. eigenvalues -- 2.99708 3.02487 3.09372 3.14515 3.23552 Alpha virt. eigenvalues -- 4.04699 4.11121 4.12100 4.20151 4.28982 Alpha virt. eigenvalues -- 4.29805 4.37614 4.39943 4.48858 4.55246 Alpha virt. eigenvalues -- 4.58712 4.73819 4.97432 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.324103 -0.024523 0.209097 -0.000007 0.590947 0.000599 2 C -0.024523 4.324099 0.209086 0.590954 -0.000007 -0.004080 3 O 0.209097 0.209086 8.376218 -0.063859 -0.063859 0.001220 4 O -0.000007 0.590954 -0.063859 7.998486 -0.000030 -0.003715 5 O 0.590947 -0.000007 -0.063859 -0.000030 7.998491 0.000025 6 C 0.000599 -0.004080 0.001220 -0.003715 0.000025 5.081302 7 C -0.004080 0.000600 0.001220 0.000025 -0.003717 0.321512 8 H -0.000193 0.007974 -0.000004 0.004254 -0.000014 0.360081 9 H -0.000058 0.000185 0.000040 -0.000022 -0.000001 0.376807 10 H 0.007976 -0.000193 -0.000006 -0.000014 0.004256 -0.026275 11 H 0.000185 -0.000058 0.000040 -0.000001 -0.000021 -0.032824 12 C 0.000629 0.000412 -0.000002 0.000003 0.000156 -0.029367 13 H -0.000021 0.000006 0.000000 0.000000 -0.000001 -0.000144 14 C 0.000412 0.000628 -0.000002 0.000156 0.000003 -0.031815 15 H 0.000006 -0.000021 0.000000 -0.000001 0.000000 0.005150 16 C -0.001993 -0.000145 -0.001347 0.000013 -0.000623 -0.033539 17 H -0.000330 -0.000007 0.000042 0.000000 0.002161 0.004807 18 C -0.000145 -0.001991 -0.001347 -0.000623 0.000013 0.381315 19 H -0.000007 -0.000329 0.000042 0.002160 0.000000 -0.045513 20 C 0.327317 -0.029125 -0.098235 0.003831 -0.074058 -0.009487 21 H -0.029696 0.004090 0.002656 -0.000034 0.000190 0.000096 22 C -0.029126 0.327330 -0.098232 -0.074056 0.003831 -0.004656 23 H 0.004090 -0.029696 0.002656 0.000190 -0.000034 0.000908 7 8 9 10 11 12 1 C -0.004080 -0.000193 -0.000058 0.007976 0.000185 0.000629 2 C 0.000600 0.007974 0.000185 -0.000193 -0.000058 0.000412 3 O 0.001220 -0.000004 0.000040 -0.000006 0.000040 -0.000002 4 O 0.000025 0.004254 -0.000022 -0.000014 -0.000001 0.000003 5 O -0.003717 -0.000014 -0.000001 0.004256 -0.000021 0.000156 6 C 0.321512 0.360081 0.376807 -0.026275 -0.032824 -0.029367 7 C 5.081303 -0.026275 -0.032823 0.360081 0.376808 -0.031815 8 H -0.026275 0.544451 -0.035938 -0.008531 0.003827 0.000809 9 H -0.032823 -0.035938 0.572286 0.003827 -0.012207 0.001709 10 H 0.360081 -0.008531 0.003827 0.544449 -0.035937 0.003526 11 H 0.376808 0.003827 -0.012207 -0.035937 0.572286 -0.006100 12 C -0.031815 0.000809 0.001709 0.003526 -0.006100 4.899058 13 H 0.005150 0.000013 -0.000004 -0.000168 -0.000045 0.370492 14 C -0.029366 0.003525 -0.006100 0.000809 0.001709 0.514878 15 H -0.000144 -0.000168 -0.000045 0.000013 -0.000004 -0.047984 16 C 0.381316 0.001459 0.001986 -0.031121 -0.038402 0.538782 17 H -0.045513 -0.000129 -0.000103 -0.000897 -0.000812 -0.039218 18 C -0.033539 -0.031119 -0.038402 0.001459 0.001985 -0.039100 19 H 0.004807 -0.000897 -0.000812 -0.000129 -0.000103 0.006560 20 C -0.004660 0.000914 0.000118 -0.008233 0.001866 -0.010277 21 H 0.000908 -0.000021 0.000005 0.000149 -0.000035 -0.004737 22 C -0.009488 -0.008232 0.001866 0.000914 0.000118 -0.028565 23 H 0.000096 0.000149 -0.000035 -0.000021 0.000005 -0.000017 13 14 15 16 17 18 1 C -0.000021 0.000412 0.000006 -0.001993 -0.000330 -0.000145 2 C 0.000006 0.000628 -0.000021 -0.000145 -0.000007 -0.001991 3 O 0.000000 -0.000002 0.000000 -0.001347 0.000042 -0.001347 4 O 0.000000 0.000156 -0.000001 0.000013 0.000000 -0.000623 5 O -0.000001 0.000003 0.000000 -0.000623 0.002161 0.000013 6 C -0.000144 -0.031815 0.005150 -0.033539 0.004807 0.381315 7 C 0.005150 -0.029366 -0.000144 0.381316 -0.045513 -0.033539 8 H 0.000013 0.003525 -0.000168 0.001459 -0.000129 -0.031119 9 H -0.000004 -0.006100 -0.000045 0.001986 -0.000103 -0.038402 10 H -0.000168 0.000809 0.000013 -0.031121 -0.000897 0.001459 11 H -0.000045 0.001709 -0.000004 -0.038402 -0.000812 0.001985 12 C 0.370492 0.514878 -0.047984 0.538782 -0.039218 -0.039100 13 H 0.585936 -0.047983 -0.006812 -0.048886 -0.006820 0.005577 14 C -0.047983 4.899045 0.370492 -0.039100 0.006560 0.538790 15 H -0.006812 0.370492 0.585935 0.005577 -0.000125 -0.048886 16 C -0.048886 -0.039100 0.005577 4.979791 0.364983 -0.022529 17 H -0.006820 0.006560 -0.000125 0.364983 0.562652 0.000205 18 C 0.005577 0.538790 -0.048886 -0.022529 0.000205 4.979773 19 H -0.000125 -0.039218 -0.006820 0.000205 -0.000003 0.364983 20 C 0.000791 -0.028564 -0.000162 0.099116 -0.011810 -0.016545 21 H 0.000776 -0.000017 -0.000002 -0.010208 -0.000684 0.000915 22 C -0.000162 -0.010271 0.000790 -0.016548 0.001323 0.099105 23 H -0.000002 -0.004734 0.000776 0.000915 -0.000033 -0.010204 19 20 21 22 23 1 C -0.000007 0.327317 -0.029696 -0.029126 0.004090 2 C -0.000329 -0.029125 0.004090 0.327330 -0.029696 3 O 0.000042 -0.098235 0.002656 -0.098232 0.002656 4 O 0.002160 0.003831 -0.000034 -0.074056 0.000190 5 O 0.000000 -0.074058 0.000190 0.003831 -0.000034 6 C -0.045513 -0.009487 0.000096 -0.004656 0.000908 7 C 0.004807 -0.004660 0.000908 -0.009488 0.000096 8 H -0.000897 0.000914 -0.000021 -0.008232 0.000149 9 H -0.000812 0.000118 0.000005 0.001866 -0.000035 10 H -0.000129 -0.008233 0.000149 0.000914 -0.000021 11 H -0.000103 0.001866 -0.000035 0.000118 0.000005 12 C 0.006560 -0.010277 -0.004737 -0.028565 -0.000017 13 H -0.000125 0.000791 0.000776 -0.000162 -0.000002 14 C -0.039218 -0.028564 -0.000017 -0.010271 -0.004734 15 H -0.006820 -0.000162 -0.000002 0.000790 0.000776 16 C 0.000205 0.099116 -0.010208 -0.016548 0.000915 17 H -0.000003 -0.011810 -0.000684 0.001323 -0.000033 18 C 0.364983 -0.016545 0.000915 0.099105 -0.010204 19 H 0.562649 0.001322 -0.000033 -0.011806 -0.000684 20 C 0.001322 5.385540 0.365868 0.356816 -0.031303 21 H -0.000033 0.365868 0.528285 -0.031302 -0.002776 22 C -0.011806 0.356816 -0.031302 5.385516 0.365867 23 H -0.000684 -0.031303 -0.002776 0.365867 0.528285 Mulliken atomic charges: 1 1 C 0.624818 2 C 0.624811 3 O -0.475424 4 O -0.457710 5 O -0.457708 6 C -0.312407 7 C -0.312404 8 H 0.184066 9 H 0.167723 10 H 0.184066 11 H 0.167722 12 C -0.099830 13 H 0.142433 14 C -0.099838 15 H 0.142433 16 C -0.129700 17 H 0.163751 18 C -0.129690 19 H 0.163751 20 C -0.221042 21 H 0.175608 22 C -0.221030 23 H 0.175603 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.624818 2 C 0.624811 3 O -0.475424 4 O -0.457710 5 O -0.457708 6 C 0.039381 7 C 0.039384 12 C 0.042602 14 C 0.042596 16 C 0.034050 18 C 0.034060 20 C -0.045434 22 C -0.045426 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1897.8179 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3046 Y= 0.0000 Z= -1.6315 Tot= 5.5499 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4242 YY= -81.7943 ZZ= -68.4208 XY= -0.0004 XZ= -1.7981 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2111 YY= -4.5813 ZZ= 8.7923 XY= -0.0004 XZ= -1.7981 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6065 YYY= 0.0012 ZZZ= 0.8663 XYY= -26.9230 XXY= -0.0012 XXZ= -10.7879 XZZ= 0.2151 YZZ= -0.0002 YYZ= -4.0857 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.7454 YYYY= -844.9139 ZZZZ= -410.8532 XXXY= -0.0044 XXXZ= 8.2369 YYYX= -0.0016 YYYZ= 0.0006 ZZZX= 4.2107 ZZZY= 0.0007 XXYY= -374.6798 XXZZ= -253.5867 YYZZ= -189.1829 XXYZ= -0.0006 YYXZ= 0.9358 ZZXY= 0.0003 N-N= 8.141894699214D+02 E-N=-3.055732320542D+03 KE= 6.071050119433D+02 1|1|UNPC-CHWS-263|FTS|RB3LYP|6-31G(d)|C10H10O3|JL5810|12-Mar-2013|0||# opt=(calcfc,ts,noeigen) rb3lyp/6-31g(d)||Exo TS DFT 6-31G optimisatio n frequency||0,1|C,-1.4995173414,1.1376804795,-0.2345713852|C,-1.49822 66174,-1.1395195799,-0.2360060215|O,-2.0617187028,-0.001603376,0.35399 3313|O,-1.8941682955,-2.2439438922,0.0257790844|O,-1.8966942231,2.2413 270102,0.0285975019|C,0.9852850413,-0.779645805,1.4578704484|C,0.98439 81336,0.778701656,1.4587695332|H,0.0230904948,-1.1843144254,1.78377208 29|H,1.7175474438,-1.1411194399,2.1917430988|H,0.0217547791,1.18191337 24,1.7851534486|H,1.7162714789,1.1401605359,2.1930362192|C,2.330337873 3,0.7032325493,-0.6571806293|H,2.8846324217,1.2420782724,-1.4223491347 |C,2.3311557129,-0.7001775609,-0.6579870317|H,2.8860797482,-1.23749762 89,-1.4237720151|C,1.3896886744,1.3677563336,0.1236671368|H,1.26541090 85,2.4428516118,0.0173785809|C,1.3912949668,-1.3666971325,0.1221048407 |H,1.268246877,-2.4418134853,0.0145612008|C,-0.4066466974,0.6992537833 ,-1.1301540525|H,-0.1018919862,1.3405691982,-1.9441127451|C,-0.4058639 398,-0.6987272028,-1.1310310738|H,-0.1003287507,-1.3386932738,-1.94575 64007||Version=EM64W-G09RevC.01|State=1-A|HF=-612.6793109|RMSD=9.469e- 009|RMSF=1.880e-005|Dipole=2.1007329,0.0015987,-0.595405|Quadrupole=-3 .1853727,-3.4060454,6.591418,-0.000873,1.1211133,-0.0057575|PG=C01 [X( C10H10O3)]||@ BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 0 hours 12 minutes 21.0 seconds. File lengths (MBytes): RWF= 138 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 13:29:14 2013.