Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/64987/Gau-26233.inp -scrdir=/home/scan-user-1/run/64987/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 26234. 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. 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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: EM64L-G09RevC.01 23-Sep-2011 30-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2851650.cx1b/rwf ---------------------------------- # opt=(calcfc,ts,noeigen) hf/3-21g ---------------------------------- 1/5=1,10=4,11=1,18=20,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 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=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=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=1,18=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; ---------------------- MS_EXO_TS_UNFROZEN_OPT ---------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.31551 -0.68752 0.65088 C -1.34599 -1.3547 -0.09276 C -1.34525 1.35502 -0.0936 C -2.31517 0.68882 0.65043 C -0.94678 -0.7797 -1.44254 H 0.00066 -1.17793 -1.77184 H -1.68991 -1.12702 -2.15209 C -0.94619 0.77897 -1.44298 H 0.00163 1.17626 -1.77231 H -1.6889 1.12648 -2.15288 H -1.23542 2.41814 0.01147 H -1.23674 -2.41781 0.01294 C 0.3659 0.69861 1.12341 C 0.36572 -0.69846 1.12355 C 1.44062 1.14638 0.20715 C 1.44021 -1.14667 0.20724 O 1.96787 -0.00023 -0.38816 O 1.83246 2.23811 -0.0662 O 1.83171 -2.23852 -0.06608 H 0.10958 1.31328 1.95489 H 0.10936 -1.31291 1.95519 H -2.90633 -1.22513 1.36716 H -2.90567 1.2272 1.36638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3922 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3763 calculate D2E/DX2 analytically ! ! R3 R(1,14) 2.7226 calculate D2E/DX2 analytically ! ! R4 R(1,21) 2.8235 calculate D2E/DX2 analytically ! ! R5 R(1,22) 1.0729 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.5205 calculate D2E/DX2 analytically ! ! R7 R(2,12) 1.0739 calculate D2E/DX2 analytically ! ! R8 R(2,14) 2.2 calculate D2E/DX2 analytically ! ! R9 R(2,16) 2.81 calculate D2E/DX2 analytically ! ! R10 R(2,21) 2.5127 calculate D2E/DX2 analytically ! ! R11 R(3,4) 1.3922 calculate D2E/DX2 analytically ! ! R12 R(3,8) 1.5205 calculate D2E/DX2 analytically ! ! R13 R(3,11) 1.0739 calculate D2E/DX2 analytically ! ! R14 R(3,13) 2.2 calculate D2E/DX2 analytically ! ! R15 R(3,15) 2.8098 calculate D2E/DX2 analytically ! ! R16 R(3,20) 2.5129 calculate D2E/DX2 analytically ! ! R17 R(4,13) 2.7225 calculate D2E/DX2 analytically ! ! R18 R(4,20) 2.8233 calculate D2E/DX2 analytically ! ! R19 R(4,23) 1.0729 calculate D2E/DX2 analytically ! ! R20 R(5,6) 1.0792 calculate D2E/DX2 analytically ! ! R21 R(5,7) 1.0846 calculate D2E/DX2 analytically ! ! R22 R(5,8) 1.5587 calculate D2E/DX2 analytically ! ! R23 R(6,16) 2.4475 calculate D2E/DX2 analytically ! ! R24 R(6,17) 2.678 calculate D2E/DX2 analytically ! ! R25 R(6,19) 2.7179 calculate D2E/DX2 analytically ! ! R26 R(8,9) 1.0792 calculate D2E/DX2 analytically ! ! R27 R(8,10) 1.0846 calculate D2E/DX2 analytically ! ! R28 R(9,15) 2.4474 calculate D2E/DX2 analytically ! ! R29 R(9,17) 2.677 calculate D2E/DX2 analytically ! ! R30 R(9,18) 2.7185 calculate D2E/DX2 analytically ! ! R31 R(11,13) 2.5995 calculate D2E/DX2 analytically ! ! R32 R(12,14) 2.5995 calculate D2E/DX2 analytically ! ! R33 R(13,14) 1.3971 calculate D2E/DX2 analytically ! ! R34 R(13,15) 1.4816 calculate D2E/DX2 analytically ! ! R35 R(13,20) 1.0653 calculate D2E/DX2 analytically ! ! R36 R(14,16) 1.4816 calculate D2E/DX2 analytically ! ! R37 R(14,21) 1.0653 calculate D2E/DX2 analytically ! ! R38 R(15,17) 1.3954 calculate D2E/DX2 analytically ! ! R39 R(15,18) 1.1917 calculate D2E/DX2 analytically ! ! R40 R(16,17) 1.3954 calculate D2E/DX2 analytically ! ! R41 R(16,19) 1.1917 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.6128 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 119.998 calculate D2E/DX2 analytically ! ! A3 A(4,1,14) 90.2193 calculate D2E/DX2 analytically ! ! A4 A(4,1,21) 102.793 calculate D2E/DX2 analytically ! ! A5 A(4,1,22) 120.0945 calculate D2E/DX2 analytically ! ! A6 A(14,1,22) 115.1113 calculate D2E/DX2 analytically ! ! A7 A(21,1,22) 93.0687 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 118.4118 calculate D2E/DX2 analytically ! ! A9 A(1,2,12) 119.5169 calculate D2E/DX2 analytically ! ! A10 A(1,2,16) 126.7276 calculate D2E/DX2 analytically ! ! A11 A(5,2,12) 115.7871 calculate D2E/DX2 analytically ! ! A12 A(5,2,14) 100.004 calculate D2E/DX2 analytically ! ! A13 A(5,2,16) 78.8401 calculate D2E/DX2 analytically ! ! A14 A(5,2,21) 124.4137 calculate D2E/DX2 analytically ! ! A15 A(12,2,16) 87.8171 calculate D2E/DX2 analytically ! ! A16 A(12,2,21) 82.953 calculate D2E/DX2 analytically ! ! A17 A(16,2,21) 48.5075 calculate D2E/DX2 analytically ! ! A18 A(4,3,8) 118.4139 calculate D2E/DX2 analytically ! ! A19 A(4,3,11) 119.5171 calculate D2E/DX2 analytically ! ! A20 A(4,3,15) 126.7283 calculate D2E/DX2 analytically ! ! A21 A(8,3,11) 115.7871 calculate D2E/DX2 analytically ! ! A22 A(8,3,13) 100.0064 calculate D2E/DX2 analytically ! ! A23 A(8,3,15) 78.8514 calculate D2E/DX2 analytically ! ! A24 A(8,3,20) 124.4172 calculate D2E/DX2 analytically ! ! A25 A(11,3,15) 87.8016 calculate D2E/DX2 analytically ! ! A26 A(11,3,20) 82.9628 calculate D2E/DX2 analytically ! ! A27 A(15,3,20) 48.5089 calculate D2E/DX2 analytically ! ! A28 A(1,4,3) 118.6127 calculate D2E/DX2 analytically ! ! A29 A(1,4,13) 90.2169 calculate D2E/DX2 analytically ! ! A30 A(1,4,20) 102.7822 calculate D2E/DX2 analytically ! ! A31 A(1,4,23) 120.0952 calculate D2E/DX2 analytically ! ! A32 A(3,4,23) 119.9963 calculate D2E/DX2 analytically ! ! A33 A(13,4,23) 115.1043 calculate D2E/DX2 analytically ! ! A34 A(20,4,23) 93.0599 calculate D2E/DX2 analytically ! ! A35 A(2,5,6) 111.2122 calculate D2E/DX2 analytically ! ! A36 A(2,5,7) 106.2461 calculate D2E/DX2 analytically ! ! A37 A(2,5,8) 112.2416 calculate D2E/DX2 analytically ! ! A38 A(6,5,7) 106.4831 calculate D2E/DX2 analytically ! ! A39 A(6,5,8) 111.6291 calculate D2E/DX2 analytically ! ! A40 A(7,5,8) 108.6813 calculate D2E/DX2 analytically ! ! A41 A(5,6,16) 105.3622 calculate D2E/DX2 analytically ! ! A42 A(5,6,17) 108.9635 calculate D2E/DX2 analytically ! ! A43 A(5,6,19) 122.9519 calculate D2E/DX2 analytically ! ! A44 A(17,6,19) 49.6429 calculate D2E/DX2 analytically ! ! A45 A(3,8,5) 112.2416 calculate D2E/DX2 analytically ! ! A46 A(3,8,9) 111.2138 calculate D2E/DX2 analytically ! ! A47 A(3,8,10) 106.2464 calculate D2E/DX2 analytically ! ! A48 A(5,8,9) 111.6262 calculate D2E/DX2 analytically ! ! A49 A(5,8,10) 108.6829 calculate D2E/DX2 analytically ! ! A50 A(9,8,10) 106.4827 calculate D2E/DX2 analytically ! ! A51 A(8,9,15) 105.3718 calculate D2E/DX2 analytically ! ! A52 A(8,9,17) 108.9969 calculate D2E/DX2 analytically ! ! A53 A(8,9,18) 122.9403 calculate D2E/DX2 analytically ! ! A54 A(17,9,18) 49.646 calculate D2E/DX2 analytically ! ! A55 A(3,13,14) 107.3572 calculate D2E/DX2 analytically ! ! A56 A(4,13,11) 47.2679 calculate D2E/DX2 analytically ! ! A57 A(4,13,14) 89.7877 calculate D2E/DX2 analytically ! ! A58 A(4,13,15) 127.4453 calculate D2E/DX2 analytically ! ! A59 A(11,13,14) 131.4106 calculate D2E/DX2 analytically ! ! A60 A(11,13,15) 88.9911 calculate D2E/DX2 analytically ! ! A61 A(11,13,20) 78.6959 calculate D2E/DX2 analytically ! ! A62 A(14,13,15) 107.601 calculate D2E/DX2 analytically ! ! A63 A(14,13,20) 125.2311 calculate D2E/DX2 analytically ! ! A64 A(15,13,20) 118.8712 calculate D2E/DX2 analytically ! ! A65 A(1,14,12) 47.2661 calculate D2E/DX2 analytically ! ! A66 A(1,14,13) 89.776 calculate D2E/DX2 analytically ! ! A67 A(1,14,16) 127.4493 calculate D2E/DX2 analytically ! ! A68 A(2,14,13) 107.3575 calculate D2E/DX2 analytically ! ! A69 A(12,14,13) 131.4103 calculate D2E/DX2 analytically ! ! A70 A(12,14,16) 89.0111 calculate D2E/DX2 analytically ! ! A71 A(12,14,21) 78.6785 calculate D2E/DX2 analytically ! ! A72 A(13,14,16) 107.5997 calculate D2E/DX2 analytically ! ! A73 A(13,14,21) 125.2325 calculate D2E/DX2 analytically ! ! A74 A(16,14,21) 118.8713 calculate D2E/DX2 analytically ! ! A75 A(3,15,9) 47.8996 calculate D2E/DX2 analytically ! ! A76 A(3,15,17) 112.9536 calculate D2E/DX2 analytically ! ! A77 A(3,15,18) 103.4991 calculate D2E/DX2 analytically ! ! A78 A(9,15,13) 94.4374 calculate D2E/DX2 analytically ! ! A79 A(13,15,17) 106.8334 calculate D2E/DX2 analytically ! ! A80 A(13,15,18) 131.0907 calculate D2E/DX2 analytically ! ! A81 A(17,15,18) 122.0513 calculate D2E/DX2 analytically ! ! A82 A(2,16,6) 47.8963 calculate D2E/DX2 analytically ! ! A83 A(2,16,17) 112.9669 calculate D2E/DX2 analytically ! ! A84 A(2,16,19) 103.4987 calculate D2E/DX2 analytically ! ! A85 A(6,16,14) 94.4396 calculate D2E/DX2 analytically ! ! A86 A(14,16,17) 106.8331 calculate D2E/DX2 analytically ! ! A87 A(14,16,19) 131.0931 calculate D2E/DX2 analytically ! ! A88 A(17,16,19) 122.0495 calculate D2E/DX2 analytically ! ! A89 A(6,17,9) 52.1607 calculate D2E/DX2 analytically ! ! A90 A(6,17,15) 107.7123 calculate D2E/DX2 analytically ! ! A91 A(9,17,16) 107.6942 calculate D2E/DX2 analytically ! ! A92 A(15,17,16) 110.4981 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -38.2489 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 170.748 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 59.1669 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,5) 154.7288 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,12) 3.7257 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,16) -107.8554 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0037 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,13) -47.4971 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,20) -65.7767 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,23) -167.0067 calculate D2E/DX2 analytically ! ! D11 D(14,1,4,3) 47.4862 calculate D2E/DX2 analytically ! ! D12 D(14,1,4,13) -0.0071 calculate D2E/DX2 analytically ! ! D13 D(14,1,4,20) -18.2868 calculate D2E/DX2 analytically ! ! D14 D(14,1,4,23) -119.5168 calculate D2E/DX2 analytically ! ! D15 D(21,1,4,3) 65.7583 calculate D2E/DX2 analytically ! ! D16 D(21,1,4,13) 18.2649 calculate D2E/DX2 analytically ! ! D17 D(21,1,4,20) -0.0147 calculate D2E/DX2 analytically ! ! D18 D(21,1,4,23) -101.2447 calculate D2E/DX2 analytically ! ! D19 D(22,1,4,3) 167.0057 calculate D2E/DX2 analytically ! ! D20 D(22,1,4,13) 119.5124 calculate D2E/DX2 analytically ! ! D21 D(22,1,4,20) 101.2327 calculate D2E/DX2 analytically ! ! D22 D(22,1,4,23) 0.0027 calculate D2E/DX2 analytically ! ! D23 D(4,1,14,12) -154.694 calculate D2E/DX2 analytically ! ! D24 D(4,1,14,13) 0.0139 calculate D2E/DX2 analytically ! ! D25 D(4,1,14,16) -112.1881 calculate D2E/DX2 analytically ! ! D26 D(22,1,14,12) 81.5563 calculate D2E/DX2 analytically ! ! D27 D(22,1,14,13) -123.7358 calculate D2E/DX2 analytically ! ! D28 D(22,1,14,16) 124.0622 calculate D2E/DX2 analytically ! ! D29 D(1,2,5,6) 161.8298 calculate D2E/DX2 analytically ! ! D30 D(1,2,5,7) -82.6957 calculate D2E/DX2 analytically ! ! D31 D(1,2,5,8) 35.9643 calculate D2E/DX2 analytically ! ! D32 D(12,2,5,6) -46.1072 calculate D2E/DX2 analytically ! ! D33 D(12,2,5,7) 69.3673 calculate D2E/DX2 analytically ! ! D34 D(12,2,5,8) -171.9727 calculate D2E/DX2 analytically ! ! D35 D(14,2,5,6) 59.4143 calculate D2E/DX2 analytically ! ! D36 D(14,2,5,7) 174.8889 calculate D2E/DX2 analytically ! ! D37 D(14,2,5,8) -66.4512 calculate D2E/DX2 analytically ! ! D38 D(16,2,5,6) 35.9357 calculate D2E/DX2 analytically ! ! D39 D(16,2,5,7) 151.4103 calculate D2E/DX2 analytically ! ! D40 D(16,2,5,8) -89.9298 calculate D2E/DX2 analytically ! ! D41 D(21,2,5,6) 53.438 calculate D2E/DX2 analytically ! ! D42 D(21,2,5,7) 168.9126 calculate D2E/DX2 analytically ! ! D43 D(21,2,5,8) -72.4275 calculate D2E/DX2 analytically ! ! D44 D(5,2,14,13) 62.7679 calculate D2E/DX2 analytically ! ! D45 D(1,2,16,6) -136.2271 calculate D2E/DX2 analytically ! ! D46 D(1,2,16,17) -79.3948 calculate D2E/DX2 analytically ! ! D47 D(1,2,16,19) 146.6222 calculate D2E/DX2 analytically ! ! D48 D(5,2,16,6) -18.9754 calculate D2E/DX2 analytically ! ! D49 D(5,2,16,17) 37.8568 calculate D2E/DX2 analytically ! ! D50 D(5,2,16,19) -96.1262 calculate D2E/DX2 analytically ! ! D51 D(12,2,16,6) 97.8488 calculate D2E/DX2 analytically ! ! D52 D(12,2,16,17) 154.681 calculate D2E/DX2 analytically ! ! D53 D(12,2,16,19) 20.698 calculate D2E/DX2 analytically ! ! D54 D(21,2,16,6) -179.6319 calculate D2E/DX2 analytically ! ! D55 D(21,2,16,17) -122.7996 calculate D2E/DX2 analytically ! ! D56 D(21,2,16,19) 103.2174 calculate D2E/DX2 analytically ! ! D57 D(14,2,21,1) 109.3208 calculate D2E/DX2 analytically ! ! D58 D(8,3,4,1) 38.2483 calculate D2E/DX2 analytically ! ! D59 D(8,3,4,23) -154.7355 calculate D2E/DX2 analytically ! ! D60 D(11,3,4,1) -170.7437 calculate D2E/DX2 analytically ! ! D61 D(11,3,4,23) -3.7275 calculate D2E/DX2 analytically ! ! D62 D(15,3,4,1) -59.1857 calculate D2E/DX2 analytically ! ! D63 D(15,3,4,23) 107.8306 calculate D2E/DX2 analytically ! ! D64 D(4,3,8,5) -35.9469 calculate D2E/DX2 analytically ! ! D65 D(4,3,8,9) -161.8099 calculate D2E/DX2 analytically ! ! D66 D(4,3,8,10) 82.7151 calculate D2E/DX2 analytically ! ! D67 D(11,3,8,5) 171.9853 calculate D2E/DX2 analytically ! ! D68 D(11,3,8,9) 46.1223 calculate D2E/DX2 analytically ! ! D69 D(11,3,8,10) -69.3527 calculate D2E/DX2 analytically ! ! D70 D(13,3,8,5) 66.4632 calculate D2E/DX2 analytically ! ! D71 D(13,3,8,9) -59.3998 calculate D2E/DX2 analytically ! ! D72 D(13,3,8,10) -174.8748 calculate D2E/DX2 analytically ! ! D73 D(15,3,8,5) 89.9542 calculate D2E/DX2 analytically ! ! D74 D(15,3,8,9) -35.9088 calculate D2E/DX2 analytically ! ! D75 D(15,3,8,10) -151.3838 calculate D2E/DX2 analytically ! ! D76 D(20,3,8,5) 72.4247 calculate D2E/DX2 analytically ! ! D77 D(20,3,8,9) -53.4383 calculate D2E/DX2 analytically ! ! D78 D(20,3,8,10) -168.9133 calculate D2E/DX2 analytically ! ! D79 D(8,3,13,14) -62.7367 calculate D2E/DX2 analytically ! ! D80 D(4,3,15,9) 136.2243 calculate D2E/DX2 analytically ! ! D81 D(4,3,15,17) 79.4454 calculate D2E/DX2 analytically ! ! D82 D(4,3,15,18) -146.5788 calculate D2E/DX2 analytically ! ! D83 D(8,3,15,9) 18.9616 calculate D2E/DX2 analytically ! ! D84 D(8,3,15,17) -37.8173 calculate D2E/DX2 analytically ! ! D85 D(8,3,15,18) 96.1585 calculate D2E/DX2 analytically ! ! D86 D(11,3,15,9) -97.8647 calculate D2E/DX2 analytically ! ! D87 D(11,3,15,17) -154.6436 calculate D2E/DX2 analytically ! ! D88 D(11,3,15,18) -20.6678 calculate D2E/DX2 analytically ! ! D89 D(20,3,15,9) 179.589 calculate D2E/DX2 analytically ! ! D90 D(20,3,15,17) 122.8101 calculate D2E/DX2 analytically ! ! D91 D(20,3,15,18) -103.2141 calculate D2E/DX2 analytically ! ! D92 D(1,4,13,11) 154.6937 calculate D2E/DX2 analytically ! ! D93 D(1,4,13,14) 0.0139 calculate D2E/DX2 analytically ! ! D94 D(1,4,13,15) 112.226 calculate D2E/DX2 analytically ! ! D95 D(23,4,13,11) -81.5595 calculate D2E/DX2 analytically ! ! D96 D(23,4,13,14) 123.7607 calculate D2E/DX2 analytically ! ! D97 D(23,4,13,15) -124.0272 calculate D2E/DX2 analytically ! ! D98 D(13,4,20,3) 59.1634 calculate D2E/DX2 analytically ! ! D99 D(2,5,6,16) -43.2805 calculate D2E/DX2 analytically ! ! D100 D(2,5,6,17) -75.746 calculate D2E/DX2 analytically ! ! D101 D(2,5,6,19) -22.1335 calculate D2E/DX2 analytically ! ! D102 D(7,5,6,16) -158.6085 calculate D2E/DX2 analytically ! ! D103 D(7,5,6,17) 168.926 calculate D2E/DX2 analytically ! ! D104 D(7,5,6,19) -137.4616 calculate D2E/DX2 analytically ! ! D105 D(8,5,6,16) 82.9242 calculate D2E/DX2 analytically ! ! D106 D(8,5,6,17) 50.4586 calculate D2E/DX2 analytically ! ! D107 D(8,5,6,19) 104.0711 calculate D2E/DX2 analytically ! ! D108 D(2,5,8,3) -0.0117 calculate D2E/DX2 analytically ! ! D109 D(2,5,8,9) 125.6265 calculate D2E/DX2 analytically ! ! D110 D(2,5,8,10) -117.2282 calculate D2E/DX2 analytically ! ! D111 D(6,5,8,3) -125.65 calculate D2E/DX2 analytically ! ! D112 D(6,5,8,9) -0.0118 calculate D2E/DX2 analytically ! ! D113 D(6,5,8,10) 117.1335 calculate D2E/DX2 analytically ! ! D114 D(7,5,8,3) 117.2035 calculate D2E/DX2 analytically ! ! D115 D(7,5,8,9) -117.1583 calculate D2E/DX2 analytically ! ! D116 D(7,5,8,10) -0.013 calculate D2E/DX2 analytically ! ! D117 D(5,6,16,2) 27.7824 calculate D2E/DX2 analytically ! ! D118 D(5,6,16,14) 5.1141 calculate D2E/DX2 analytically ! ! D119 D(5,6,17,9) -52.9608 calculate D2E/DX2 analytically ! ! D120 D(5,6,17,15) -16.4568 calculate D2E/DX2 analytically ! ! D121 D(19,6,17,9) -170.527 calculate D2E/DX2 analytically ! ! D122 D(19,6,17,15) -134.023 calculate D2E/DX2 analytically ! ! D123 D(3,8,9,15) 43.2469 calculate D2E/DX2 analytically ! ! D124 D(3,8,9,17) 75.7227 calculate D2E/DX2 analytically ! ! D125 D(3,8,9,18) 22.0875 calculate D2E/DX2 analytically ! ! D126 D(5,8,9,15) -82.9567 calculate D2E/DX2 analytically ! ! D127 D(5,8,9,17) -50.481 calculate D2E/DX2 analytically ! ! D128 D(5,8,9,18) -104.1162 calculate D2E/DX2 analytically ! ! D129 D(10,8,9,15) 158.5758 calculate D2E/DX2 analytically ! ! D130 D(10,8,9,17) -168.9484 calculate D2E/DX2 analytically ! ! D131 D(10,8,9,18) 137.4164 calculate D2E/DX2 analytically ! ! D132 D(8,9,15,3) -27.764 calculate D2E/DX2 analytically ! ! D133 D(8,9,15,13) -5.0643 calculate D2E/DX2 analytically ! ! D134 D(8,9,17,6) 52.9697 calculate D2E/DX2 analytically ! ! D135 D(8,9,17,16) 16.5043 calculate D2E/DX2 analytically ! ! D136 D(18,9,17,6) 170.4944 calculate D2E/DX2 analytically ! ! D137 D(18,9,17,16) 134.0289 calculate D2E/DX2 analytically ! ! D138 D(3,13,14,1) -25.4206 calculate D2E/DX2 analytically ! ! D139 D(3,13,14,2) -0.0185 calculate D2E/DX2 analytically ! ! D140 D(3,13,14,12) -0.686 calculate D2E/DX2 analytically ! ! D141 D(3,13,14,16) 104.1244 calculate D2E/DX2 analytically ! ! D142 D(3,13,14,21) -108.2898 calculate D2E/DX2 analytically ! ! D143 D(4,13,14,1) -0.007 calculate D2E/DX2 analytically ! ! D144 D(4,13,14,2) 25.395 calculate D2E/DX2 analytically ! ! D145 D(4,13,14,12) 24.7276 calculate D2E/DX2 analytically ! ! D146 D(4,13,14,16) 129.5379 calculate D2E/DX2 analytically ! ! D147 D(4,13,14,21) -82.8762 calculate D2E/DX2 analytically ! ! D148 D(11,13,14,1) -24.7699 calculate D2E/DX2 analytically ! ! D149 D(11,13,14,2) 0.6322 calculate D2E/DX2 analytically ! ! D150 D(11,13,14,12) -0.0353 calculate D2E/DX2 analytically ! ! D151 D(11,13,14,16) 104.7751 calculate D2E/DX2 analytically ! ! D152 D(11,13,14,21) -107.6391 calculate D2E/DX2 analytically ! ! D153 D(15,13,14,1) -129.5528 calculate D2E/DX2 analytically ! ! D154 D(15,13,14,2) -104.1507 calculate D2E/DX2 analytically ! ! D155 D(15,13,14,12) -104.8182 calculate D2E/DX2 analytically ! ! D156 D(15,13,14,16) -0.0078 calculate D2E/DX2 analytically ! ! D157 D(15,13,14,21) 147.578 calculate D2E/DX2 analytically ! ! D158 D(20,13,14,1) 82.8617 calculate D2E/DX2 analytically ! ! D159 D(20,13,14,2) 108.2638 calculate D2E/DX2 analytically ! ! D160 D(20,13,14,12) 107.5963 calculate D2E/DX2 analytically ! ! D161 D(20,13,14,16) -147.5933 calculate D2E/DX2 analytically ! ! D162 D(20,13,14,21) -0.0075 calculate D2E/DX2 analytically ! ! D163 D(4,13,15,9) -14.4454 calculate D2E/DX2 analytically ! ! D164 D(4,13,15,17) -99.0062 calculate D2E/DX2 analytically ! ! D165 D(4,13,15,18) 79.1767 calculate D2E/DX2 analytically ! ! D166 D(11,13,15,9) -44.1822 calculate D2E/DX2 analytically ! ! D167 D(11,13,15,17) -128.743 calculate D2E/DX2 analytically ! ! D168 D(11,13,15,18) 49.4399 calculate D2E/DX2 analytically ! ! D169 D(14,13,15,9) 89.3259 calculate D2E/DX2 analytically ! ! D170 D(14,13,15,17) 4.7651 calculate D2E/DX2 analytically ! ! D171 D(14,13,15,18) -177.052 calculate D2E/DX2 analytically ! ! D172 D(20,13,15,9) -120.6742 calculate D2E/DX2 analytically ! ! D173 D(20,13,15,17) 154.765 calculate D2E/DX2 analytically ! ! D174 D(20,13,15,18) -27.0521 calculate D2E/DX2 analytically ! ! D175 D(1,14,16,6) 14.3978 calculate D2E/DX2 analytically ! ! D176 D(1,14,16,17) 99.0044 calculate D2E/DX2 analytically ! ! D177 D(1,14,16,19) -79.1844 calculate D2E/DX2 analytically ! ! D178 D(12,14,16,6) 44.1572 calculate D2E/DX2 analytically ! ! D179 D(12,14,16,17) 128.7639 calculate D2E/DX2 analytically ! ! D180 D(12,14,16,19) -49.4249 calculate D2E/DX2 analytically ! ! D181 D(13,14,16,6) -89.3586 calculate D2E/DX2 analytically ! ! D182 D(13,14,16,17) -4.752 calculate D2E/DX2 analytically ! ! D183 D(13,14,16,19) 177.0592 calculate D2E/DX2 analytically ! ! D184 D(21,14,16,6) 120.6406 calculate D2E/DX2 analytically ! ! D185 D(21,14,16,17) -154.7528 calculate D2E/DX2 analytically ! ! D186 D(21,14,16,19) 27.0585 calculate D2E/DX2 analytically ! ! D187 D(3,15,17,6) 7.5178 calculate D2E/DX2 analytically ! ! D188 D(3,15,17,16) -62.0096 calculate D2E/DX2 analytically ! ! D189 D(13,15,17,6) 61.551 calculate D2E/DX2 analytically ! ! D190 D(13,15,17,16) -7.9764 calculate D2E/DX2 analytically ! ! D191 D(18,15,17,6) -116.8333 calculate D2E/DX2 analytically ! ! D192 D(18,15,17,16) 173.6393 calculate D2E/DX2 analytically ! ! D193 D(2,16,17,9) -7.5614 calculate D2E/DX2 analytically ! ! D194 D(2,16,17,15) 61.9984 calculate D2E/DX2 analytically ! ! D195 D(14,16,17,9) -61.5881 calculate D2E/DX2 analytically ! ! D196 D(14,16,17,15) 7.9716 calculate D2E/DX2 analytically ! ! D197 D(19,16,17,9) 116.8014 calculate D2E/DX2 analytically ! ! D198 D(19,16,17,15) -173.6388 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -2.315513 -0.687519 0.650876 2 6 0 -1.345986 -1.354695 -0.092764 3 6 0 -1.345246 1.355023 -0.093599 4 6 0 -2.315168 0.688816 0.650425 5 6 0 -0.946778 -0.779697 -1.442541 6 1 0 0.000661 -1.177933 -1.771838 7 1 0 -1.689912 -1.127016 -2.152092 8 6 0 -0.946193 0.778970 -1.442977 9 1 0 0.001626 1.176259 -1.772306 10 1 0 -1.688897 1.126477 -2.152883 11 1 0 -1.235419 2.418143 0.011466 12 1 0 -1.236737 -2.417805 0.012943 13 6 0 0.365898 0.698607 1.123408 14 6 0 0.365718 -0.698458 1.123552 15 6 0 1.440622 1.146381 0.207154 16 6 0 1.440210 -1.146666 0.207237 17 8 0 1.967874 -0.000226 -0.388161 18 8 0 1.832462 2.238107 -0.066202 19 8 0 1.831708 -2.238523 -0.066079 20 1 0 0.109584 1.313276 1.954893 21 1 0 0.109358 -1.312914 1.955185 22 1 0 -2.906326 -1.225125 1.367159 23 1 0 -2.905674 1.227198 1.366379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392159 0.000000 3 C 2.380680 2.709718 0.000000 4 C 1.376335 2.380668 1.392175 0.000000 5 C 2.502864 1.520489 2.556453 2.899919 0.000000 6 H 3.387434 2.159628 3.323224 3.836036 1.079198 7 H 2.905368 2.100227 3.242947 3.397395 1.084593 8 C 2.899974 2.556450 1.520494 2.502909 1.558667 9 H 3.835963 3.323048 2.159648 3.387442 2.198631 10 H 3.397689 3.243130 2.100233 2.905563 2.165370 11 H 3.349714 3.775897 1.073930 2.136515 3.524717 12 H 2.136494 1.073924 3.775891 3.349700 2.210409 13 C 3.055257 2.936949 2.200000 2.722485 3.239228 14 C 2.722598 2.200000 2.936944 3.055410 2.883414 15 C 4.203407 3.756397 2.809812 3.809437 3.482951 16 C 3.809605 2.810012 3.756024 4.203365 2.924747 17 O 4.460871 3.592146 3.591689 4.460705 3.196011 18 O 5.126323 4.797027 3.298244 4.485163 4.327312 19 O 4.485430 3.298424 4.796600 5.126331 3.426778 20 H 3.403636 3.664649 2.512885 2.823298 4.127832 21 H 2.823533 2.512741 3.664871 3.404063 3.597817 22 H 1.072913 2.140753 3.350813 2.127521 3.454367 23 H 2.127528 3.350805 2.140750 1.072913 3.969248 6 7 8 9 10 6 H 0.000000 7 H 1.733558 0.000000 8 C 2.198670 2.165351 0.000000 9 H 2.354192 2.882814 1.079193 0.000000 10 H 2.882726 2.253493 1.084591 1.733547 0.000000 11 H 4.199980 4.178002 2.210417 2.500880 2.560947 12 H 2.500776 2.561031 3.524697 4.199756 4.178180 13 C 3.469474 4.276465 2.883465 2.957365 3.890930 14 C 2.957439 3.890902 3.238977 3.468879 4.276313 15 C 3.375253 4.531514 2.924861 2.447420 3.919702 16 C 2.447451 3.919756 3.482269 3.374032 4.530856 17 O 2.677962 4.214322 3.195555 2.676958 4.213749 18 O 4.234858 5.299255 3.427173 2.718506 4.241454 19 O 2.717940 4.241309 4.326413 4.233338 5.298362 20 H 4.484028 5.104952 3.598009 3.731279 4.488123 21 H 3.731050 4.487946 4.127671 4.483501 5.104956 22 H 4.278563 3.724838 3.969305 4.907043 4.404868 23 H 4.907122 4.404548 3.454411 4.278590 3.725036 11 12 13 14 15 11 H 0.000000 12 H 4.835948 0.000000 13 C 2.599507 3.676084 0.000000 14 C 3.676082 2.599513 1.397065 0.000000 15 C 2.969321 4.461994 1.481572 2.323496 0.000000 16 C 4.461522 2.969779 2.323478 1.481572 2.293047 17 O 4.033522 4.034241 2.310743 2.310781 1.395386 18 O 3.074140 5.577075 2.436399 3.491456 1.191691 19 O 5.576542 3.074694 3.491448 2.436421 3.418359 20 H 2.608960 4.416414 1.065308 2.191759 2.203204 21 H 4.416702 2.608651 2.191776 1.065312 3.297879 22 H 4.231222 2.458437 3.803631 3.323100 5.085824 23 H 2.458433 4.231216 3.322894 3.803830 4.498958 16 17 18 19 20 16 C 0.000000 17 O 1.395440 0.000000 18 O 3.418380 2.265420 0.000000 19 O 1.191690 2.265447 4.476630 0.000000 20 H 3.297906 3.266256 2.812196 4.434559 0.000000 21 H 2.203208 3.266267 4.434506 2.812250 2.626190 22 H 4.499328 5.323472 6.041905 5.052733 3.985552 23 H 5.085818 5.323199 5.052144 6.042015 3.073360 21 22 23 21 H 0.000000 22 H 3.073732 0.000000 23 H 3.986136 2.452323 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 -2.315513 0.687519 -0.650876 2 6 0 -1.345986 1.354695 0.092764 3 6 0 -1.345246 -1.355023 0.093599 4 6 0 -2.315168 -0.688816 -0.650425 5 6 0 -0.946778 0.779697 1.442541 6 1 0 0.000661 1.177933 1.771838 7 1 0 -1.689912 1.127016 2.152092 8 6 0 -0.946193 -0.778970 1.442977 9 1 0 0.001626 -1.176259 1.772306 10 1 0 -1.688897 -1.126477 2.152883 11 1 0 -1.235419 -2.418143 -0.011466 12 1 0 -1.236737 2.417805 -0.012943 13 6 0 0.365898 -0.698607 -1.123408 14 6 0 0.365718 0.698458 -1.123552 15 6 0 1.440622 -1.146381 -0.207154 16 6 0 1.440210 1.146666 -0.207237 17 8 0 1.967874 0.000226 0.388161 18 8 0 1.832462 -2.238107 0.066202 19 8 0 1.831708 2.238523 0.066079 20 1 0 0.109584 -1.313276 -1.954893 21 1 0 0.109358 1.312914 -1.955185 22 1 0 -2.906326 1.225125 -1.367159 23 1 0 -2.905674 -1.227198 -1.366379 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2075967 0.8985692 0.6845479 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.1317289444 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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) 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. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.605354925 A.U. after 15 cycles Convg = 0.5812D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Keep R1 ints in memory in canonical form, NReq=45485920. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 66 vectors produced by pass 0 Test12= 5.87D-11 1.39D-07 XBig12= 1.31D-01 9.84D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.87D-11 1.39D-07 XBig12= 1.80D-02 3.23D-02. 66 vectors produced by pass 2 Test12= 5.87D-11 1.39D-07 XBig12= 2.03D-04 2.08D-03. 66 vectors produced by pass 3 Test12= 5.87D-11 1.39D-07 XBig12= 2.04D-06 1.79D-04. 66 vectors produced by pass 4 Test12= 5.87D-11 1.39D-07 XBig12= 1.47D-08 1.21D-05. 30 vectors produced by pass 5 Test12= 5.87D-11 1.39D-07 XBig12= 9.79D-11 1.12D-06. Inverted reduced A of dimension 360 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52147 -20.47126 -20.47076 -11.35169 -11.35077 Alpha occ. eigenvalues -- -11.23038 -11.22954 -11.22152 -11.22114 -11.19787 Alpha occ. eigenvalues -- -11.19757 -11.19543 -11.19509 -1.50348 -1.43900 Alpha occ. eigenvalues -- -1.38677 -1.17973 -1.11069 -1.04586 -1.04523 Alpha occ. eigenvalues -- -0.94018 -0.87423 -0.85377 -0.83571 -0.78845 Alpha occ. eigenvalues -- -0.73301 -0.70562 -0.69531 -0.69138 -0.65462 Alpha occ. eigenvalues -- -0.63150 -0.62980 -0.61560 -0.61335 -0.60619 Alpha occ. eigenvalues -- -0.58306 -0.57049 -0.57039 -0.51984 -0.51901 Alpha occ. eigenvalues -- -0.49749 -0.48592 -0.46864 -0.45826 -0.43790 Alpha occ. eigenvalues -- -0.35171 -0.32695 Alpha virt. eigenvalues -- 0.06350 0.09556 0.21145 0.22559 0.23964 Alpha virt. eigenvalues -- 0.27450 0.28521 0.28824 0.30150 0.30891 Alpha virt. eigenvalues -- 0.33169 0.33923 0.35723 0.36000 0.38219 Alpha virt. eigenvalues -- 0.38666 0.40027 0.40949 0.42080 0.44846 Alpha virt. eigenvalues -- 0.47964 0.47968 0.56191 0.58066 0.63746 Alpha virt. eigenvalues -- 0.67005 0.68443 0.71200 0.83565 0.87925 Alpha virt. eigenvalues -- 0.88730 0.91032 0.93785 0.94545 0.98159 Alpha virt. eigenvalues -- 0.98217 1.00238 1.01168 1.02767 1.03174 Alpha virt. eigenvalues -- 1.06833 1.07834 1.08174 1.09701 1.11661 Alpha virt. eigenvalues -- 1.13515 1.16275 1.19050 1.20887 1.23087 Alpha virt. eigenvalues -- 1.25778 1.26285 1.29479 1.29784 1.30016 Alpha virt. eigenvalues -- 1.32082 1.33102 1.33759 1.34883 1.38350 Alpha virt. eigenvalues -- 1.40074 1.41762 1.42998 1.51139 1.55071 Alpha virt. eigenvalues -- 1.60902 1.64571 1.70216 1.76876 1.77932 Alpha virt. eigenvalues -- 1.82774 1.89384 1.90673 1.92636 1.93745 Alpha virt. eigenvalues -- 1.95874 1.96973 2.01744 2.03127 2.09334 Alpha virt. eigenvalues -- 2.15257 2.16631 2.32545 2.44628 2.52377 Alpha virt. eigenvalues -- 2.64533 3.34062 3.57489 3.72371 3.95650 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.273079 0.404758 -0.102456 0.450417 -0.106393 0.003998 2 C 0.404758 5.457815 -0.046992 -0.102457 0.262877 -0.042916 3 C -0.102456 -0.046992 5.457845 0.404751 -0.063504 0.002892 4 C 0.450417 -0.102457 0.404751 5.273057 0.011015 -0.000327 5 C -0.106393 0.262877 -0.063504 0.011015 5.492818 0.381235 6 H 0.003998 -0.042916 0.002892 -0.000327 0.381235 0.454651 7 H -0.001944 -0.053074 0.003633 0.000353 0.395318 -0.024914 8 C 0.011017 -0.063504 0.262874 -0.106380 0.219905 -0.032883 9 H -0.000327 0.002892 -0.042914 0.003997 -0.032890 -0.003938 10 H 0.000351 0.003634 -0.053070 -0.001941 -0.043410 0.001851 11 H 0.003180 0.000049 0.396696 -0.035604 0.002275 -0.000039 12 H -0.035610 0.396709 0.000049 0.003180 -0.032641 -0.000624 13 C -0.030480 -0.020603 0.092858 -0.031082 -0.003574 0.000723 14 C -0.031076 0.092838 -0.020604 -0.030466 -0.020036 -0.005059 15 C 0.000330 0.001580 -0.008732 0.000219 0.002103 -0.000209 16 C 0.000220 -0.008716 0.001581 0.000329 -0.017579 0.002931 17 O -0.000018 -0.000482 -0.000484 -0.000018 0.001008 0.000568 18 O 0.000002 0.000000 -0.000423 0.000029 0.000036 -0.000009 19 O 0.000029 -0.000421 0.000000 0.000002 -0.002474 0.002829 20 H -0.000027 0.000736 -0.009611 -0.004641 0.000006 -0.000008 21 H -0.004640 -0.009614 0.000736 -0.000027 0.000221 0.000044 22 H 0.404187 -0.035144 0.002497 -0.034762 0.001793 -0.000024 23 H -0.034761 0.002497 -0.035146 0.404186 -0.000007 0.000001 7 8 9 10 11 12 1 C -0.001944 0.011017 -0.000327 0.000351 0.003180 -0.035610 2 C -0.053074 -0.063504 0.002892 0.003634 0.000049 0.396709 3 C 0.003633 0.262874 -0.042914 -0.053070 0.396696 0.000049 4 C 0.000353 -0.106380 0.003997 -0.001941 -0.035604 0.003180 5 C 0.395318 0.219905 -0.032890 -0.043410 0.002275 -0.032641 6 H -0.024914 -0.032883 -0.003938 0.001851 -0.000039 -0.000624 7 H 0.474663 -0.043414 0.001852 -0.005815 -0.000023 -0.001032 8 C -0.043414 5.492802 0.381237 0.395310 -0.032639 0.002275 9 H 0.001852 0.381237 0.454643 -0.024911 -0.000623 -0.000039 10 H -0.005815 0.395310 -0.024911 0.474659 -0.001033 -0.000023 11 H -0.000023 -0.032639 -0.000623 -0.001033 0.415860 0.000001 12 H -0.001032 0.002275 -0.000039 -0.000023 0.000001 0.415874 13 C -0.000032 -0.020038 -0.005060 0.001521 -0.012654 0.000503 14 C 0.001521 -0.003579 0.000725 -0.000032 0.000504 -0.012649 15 C 0.000005 -0.017563 0.002919 0.000017 0.000810 -0.000023 16 C 0.000018 0.002103 -0.000210 0.000005 -0.000023 0.000808 17 O 0.000025 0.001009 0.000581 0.000025 0.000022 0.000022 18 O 0.000000 -0.002469 0.002816 -0.000022 0.001414 0.000000 19 O -0.000022 0.000036 -0.000010 0.000000 0.000000 0.001411 20 H 0.000001 0.000222 0.000044 0.000001 0.000209 -0.000008 21 H 0.000001 0.000006 -0.000008 0.000001 -0.000008 0.000209 22 H -0.000018 -0.000007 0.000001 -0.000006 -0.000030 -0.001955 23 H -0.000006 0.001793 -0.000024 -0.000018 -0.001955 -0.000030 13 14 15 16 17 18 1 C -0.030480 -0.031076 0.000330 0.000220 -0.000018 0.000002 2 C -0.020603 0.092838 0.001580 -0.008716 -0.000482 0.000000 3 C 0.092858 -0.020604 -0.008732 0.001581 -0.000484 -0.000423 4 C -0.031082 -0.030466 0.000219 0.000329 -0.000018 0.000029 5 C -0.003574 -0.020036 0.002103 -0.017579 0.001008 0.000036 6 H 0.000723 -0.005059 -0.000209 0.002931 0.000568 -0.000009 7 H -0.000032 0.001521 0.000005 0.000018 0.000025 0.000000 8 C -0.020038 -0.003579 -0.017563 0.002103 0.001009 -0.002469 9 H -0.005060 0.000725 0.002919 -0.000210 0.000581 0.002816 10 H 0.001521 -0.000032 0.000017 0.000005 0.000025 -0.000022 11 H -0.012654 0.000504 0.000810 -0.000023 0.000022 0.001414 12 H 0.000503 -0.012649 -0.000023 0.000808 0.000022 0.000000 13 C 5.967789 0.171730 0.138808 -0.075132 -0.104072 -0.081991 14 C 0.171730 5.967781 -0.075109 0.138815 -0.104079 0.003370 15 C 0.138808 -0.075109 4.415162 -0.080168 0.183436 0.566422 16 C -0.075132 0.138815 -0.080168 4.415165 0.183485 -0.001233 17 O -0.104072 -0.104079 0.183436 0.183485 8.643287 -0.045442 18 O -0.081991 0.003370 0.566422 -0.001233 -0.045442 8.143506 19 O 0.003370 -0.081984 -0.001233 0.566398 -0.045439 -0.000001 20 H 0.394786 -0.025974 -0.027177 0.002248 0.001465 -0.000661 21 H -0.025972 0.394789 0.002247 -0.027179 0.001465 -0.000003 22 H -0.000021 0.001103 0.000002 -0.000020 0.000000 0.000000 23 H 0.001104 -0.000021 -0.000020 0.000002 0.000000 0.000000 19 20 21 22 23 1 C 0.000029 -0.000027 -0.004640 0.404187 -0.034761 2 C -0.000421 0.000736 -0.009614 -0.035144 0.002497 3 C 0.000000 -0.009611 0.000736 0.002497 -0.035146 4 C 0.000002 -0.004641 -0.000027 -0.034762 0.404186 5 C -0.002474 0.000006 0.000221 0.001793 -0.000007 6 H 0.002829 -0.000008 0.000044 -0.000024 0.000001 7 H -0.000022 0.000001 0.000001 -0.000018 -0.000006 8 C 0.000036 0.000222 0.000006 -0.000007 0.001793 9 H -0.000010 0.000044 -0.000008 0.000001 -0.000024 10 H 0.000000 0.000001 0.000001 -0.000006 -0.000018 11 H 0.000000 0.000209 -0.000008 -0.000030 -0.001955 12 H 0.001411 -0.000008 0.000209 -0.001955 -0.000030 13 C 0.003370 0.394786 -0.025972 -0.000021 0.001104 14 C -0.081984 -0.025974 0.394789 0.001103 -0.000021 15 C -0.001233 -0.027177 0.002247 0.000002 -0.000020 16 C 0.566398 0.002248 -0.027179 -0.000020 0.000002 17 O -0.045439 0.001465 0.001465 0.000000 0.000000 18 O -0.000001 -0.000661 -0.000003 0.000000 0.000000 19 O 8.143511 -0.000003 -0.000661 0.000000 0.000000 20 H -0.000003 0.386203 -0.000253 0.000003 0.000085 21 H -0.000661 -0.000253 0.386192 0.000085 0.000003 22 H 0.000000 0.000003 0.000085 0.417869 -0.001701 23 H 0.000000 0.000085 0.000003 -0.001701 0.417870 Mulliken atomic charges: 1 1 C -0.203834 2 C -0.242461 3 C -0.242475 4 C -0.203828 5 C -0.448103 6 H 0.259228 7 H 0.252904 8 C -0.448110 9 H 0.259246 10 H 0.252907 11 H 0.263612 12 H 0.263594 13 C -0.362481 14 C -0.362507 15 C 0.896173 16 C 0.896153 17 O -0.716364 18 O -0.585338 19 O -0.585336 20 H 0.282355 21 H 0.282366 22 H 0.246149 23 H 0.246150 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042316 2 C 0.021133 3 C 0.021137 4 C 0.042322 5 C 0.064029 8 C 0.064043 13 C -0.080126 14 C -0.080142 15 C 0.896173 16 C 0.896153 17 O -0.716364 18 O -0.585338 19 O -0.585336 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.726613 2 C -0.519028 3 C -0.518932 4 C -0.726567 5 C -0.977607 6 H 0.387529 7 H 0.611494 8 C -0.977378 9 H 0.387469 10 H 0.611494 11 H 0.582159 12 H 0.582212 13 C -0.559120 14 C -0.559197 15 C -0.110107 16 C -0.109979 17 O -0.538019 18 O 0.232335 19 O 0.232286 20 H 0.631510 21 H 0.631530 22 H 0.716287 23 H 0.716244 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.010327 2 C 0.063184 3 C 0.063227 4 C -0.010323 5 C 0.021416 6 H 0.000000 7 H 0.000000 8 C 0.021584 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.072390 14 C 0.072333 15 C -0.110107 16 C -0.109979 17 O -0.538019 18 O 0.232335 19 O 0.232286 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1849.8772 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8658 Y= -0.0007 Z= -2.1038 Tot= 6.2317 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.5263 YY= -84.7318 ZZ= -70.2333 XY= 0.0010 XZ= -2.2952 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3625 YY= -4.5680 ZZ= 9.9305 XY= 0.0010 XZ= -2.2952 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.2284 YYY= -0.0124 ZZZ= 1.5878 XYY= -32.4398 XXY= 0.0110 XXZ= -14.4987 XZZ= 0.4692 YZZ= 0.0011 YYZ= -5.4900 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.7873 YYYY= -857.0631 ZZZZ= -405.5339 XXXY= 0.0203 XXXZ= 13.6846 YYYX= -0.0011 YYYZ= 0.0001 ZZZX= 5.7340 ZZZY= -0.0044 XXYY= -375.2314 XXZZ= -246.7637 YYZZ= -185.7846 XXYZ= 0.0073 YYXZ= 0.9771 ZZXY= -0.0013 N-N= 8.241317289444D+02 E-N=-3.065348564791D+03 KE= 6.043216415326D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 104.294 -0.002 120.763 4.161 -0.007 70.993 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 -0.000025059 0.000010348 0.000005778 2 6 0.012797624 0.004890313 0.009061167 3 6 0.012789079 -0.004895728 0.009078200 4 6 -0.000009756 -0.000004966 0.000003542 5 6 -0.000006941 0.000022567 -0.000009089 6 1 0.000001246 0.000005331 0.000002494 7 1 -0.000004058 -0.000000176 -0.000000021 8 6 -0.000000186 -0.000023592 -0.000004385 9 1 0.000002578 -0.000001610 0.000002589 10 1 -0.000005597 -0.000002981 -0.000000343 11 1 -0.000003249 0.000000516 0.000006359 12 1 -0.000003167 -0.000004823 0.000006435 13 6 -0.012773590 0.004908220 -0.009073401 14 6 -0.012789353 -0.004907165 -0.009071362 15 6 -0.000013190 -0.000000431 0.000006409 16 6 0.000008183 0.000018506 0.000005263 17 8 0.000003246 -0.000021380 0.000001095 18 8 0.000007715 0.000008913 -0.000003589 19 8 0.000000900 -0.000003782 -0.000004888 20 1 0.000008013 0.000009640 -0.000005117 21 1 0.000009864 -0.000006563 -0.000005224 22 1 0.000004606 -0.000005207 0.000000262 23 1 0.000001092 0.000004051 -0.000002174 ------------------------------------------------------------------- Cartesian Forces: Max 0.012797624 RMS 0.003954936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004451112 RMS 0.000663704 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 --- -0.02982 0.00017 0.00162 0.00232 0.00331 Eigenvalues --- 0.00435 0.00479 0.00783 0.00808 0.00860 Eigenvalues --- 0.00927 0.01053 0.01146 0.01345 0.01392 Eigenvalues --- 0.01538 0.01753 0.01793 0.02296 0.02369 Eigenvalues --- 0.02450 0.02683 0.02750 0.03462 0.03583 Eigenvalues --- 0.03787 0.03909 0.04133 0.04356 0.04447 Eigenvalues --- 0.04788 0.05183 0.05432 0.06172 0.06688 Eigenvalues --- 0.07517 0.07680 0.07760 0.10327 0.11274 Eigenvalues --- 0.11328 0.13390 0.14398 0.16544 0.21681 Eigenvalues --- 0.22039 0.23131 0.23783 0.27911 0.29063 Eigenvalues --- 0.29220 0.30406 0.31001 0.31253 0.31316 Eigenvalues --- 0.35186 0.36677 0.37105 0.39721 0.39842 Eigenvalues --- 0.48095 0.81762 0.83320 Eigenvectors required to have negative eigenvalues: R8 R14 R32 R31 R16 1 0.34236 0.34086 0.22649 0.22460 0.17741 R10 R9 R15 D157 D161 1 0.17549 0.17307 0.17187 0.13452 -0.13426 RFO step: Lambda0=3.752390939D-03 Lambda=-9.27410866D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01260749 RMS(Int)= 0.00043949 Iteration 2 RMS(Cart)= 0.00030814 RMS(Int)= 0.00029012 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00029012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63080 0.00072 0.00000 -0.03717 -0.03719 2.59361 R2 2.60090 -0.00064 0.00000 0.03160 0.03204 2.63294 R3 5.14497 -0.00221 0.00000 -0.00222 -0.00208 5.14288 R4 5.33570 -0.00103 0.00000 -0.09181 -0.09127 5.24443 R5 2.02751 0.00000 0.00000 0.00039 0.00039 2.02790 R6 2.87331 0.00020 0.00000 -0.00310 -0.00313 2.87017 R7 2.02942 0.00101 0.00000 0.00020 0.00041 2.02983 R8 4.15740 -0.00445 0.00000 0.08615 0.08577 4.24317 R9 5.31015 -0.00195 0.00000 0.03154 0.03118 5.34133 R10 4.74839 -0.00252 0.00000 -0.01530 -0.01562 4.73277 R11 2.63083 0.00072 0.00000 -0.03717 -0.03719 2.59364 R12 2.87332 0.00022 0.00000 -0.00306 -0.00310 2.87022 R13 2.02943 0.00098 0.00000 0.00018 0.00039 2.02982 R14 4.15740 -0.00443 0.00000 0.08571 0.08534 4.24274 R15 5.30978 -0.00194 0.00000 0.03124 0.03089 5.34066 R16 4.74867 -0.00257 0.00000 -0.01562 -0.01595 4.73271 R17 5.14475 -0.00221 0.00000 -0.00241 -0.00227 5.14248 R18 5.33526 -0.00101 0.00000 -0.09173 -0.09120 5.24406 R19 2.02751 0.00000 0.00000 0.00039 0.00039 2.02790 R20 2.03939 -0.00049 0.00000 -0.00066 -0.00055 2.03884 R21 2.04958 0.00000 0.00000 0.00031 0.00031 2.04989 R22 2.94545 -0.00056 0.00000 -0.00023 -0.00030 2.94515 R23 4.62501 -0.00087 0.00000 -0.04058 -0.04043 4.58459 R24 5.06062 -0.00053 0.00000 -0.03630 -0.03609 5.02453 R25 5.13616 -0.00003 0.00000 -0.05424 -0.05419 5.08197 R26 2.03938 -0.00049 0.00000 -0.00066 -0.00055 2.03883 R27 2.04958 0.00000 0.00000 0.00031 0.00031 2.04989 R28 4.62495 -0.00087 0.00000 -0.04063 -0.04047 4.58448 R29 5.05872 -0.00052 0.00000 -0.03619 -0.03596 5.02275 R30 5.13723 -0.00003 0.00000 -0.05423 -0.05418 5.08305 R31 4.91236 -0.00248 0.00000 0.04910 0.04868 4.96103 R32 4.91237 -0.00251 0.00000 0.04954 0.04910 4.96147 R33 2.64007 0.00116 0.00000 -0.03954 -0.03970 2.60037 R34 2.79976 0.00080 0.00000 -0.00113 -0.00084 2.79893 R35 2.01314 0.00117 0.00000 -0.00324 -0.00280 2.01034 R36 2.79977 0.00080 0.00000 -0.00116 -0.00087 2.79890 R37 2.01315 0.00120 0.00000 -0.00324 -0.00279 2.01036 R38 2.63690 0.00021 0.00000 0.00053 0.00020 2.63710 R39 2.25197 0.00003 0.00000 -0.00060 -0.00062 2.25135 R40 2.63700 0.00019 0.00000 0.00047 0.00014 2.63714 R41 2.25197 0.00002 0.00000 -0.00059 -0.00062 2.25135 A1 2.07018 -0.00030 0.00000 0.00545 0.00523 2.07542 A2 2.09436 0.00023 0.00000 0.00094 0.00165 2.09601 A3 1.57462 0.00017 0.00000 -0.00699 -0.00705 1.56758 A4 1.79408 0.00030 0.00000 0.00339 0.00304 1.79712 A5 2.09605 -0.00002 0.00000 -0.01118 -0.01191 2.08414 A6 2.00907 0.00031 0.00000 -0.03929 -0.03988 1.96920 A7 1.62436 -0.00002 0.00000 -0.04320 -0.04302 1.58133 A8 2.06668 -0.00008 0.00000 0.01891 0.01819 2.08487 A9 2.08596 -0.00036 0.00000 0.00893 0.00814 2.09411 A10 2.21181 0.00091 0.00000 -0.02715 -0.02713 2.18469 A11 2.02087 -0.00025 0.00000 0.00326 0.00256 2.02342 A12 1.74540 0.00025 0.00000 -0.02018 -0.01993 1.72547 A13 1.37602 -0.00004 0.00000 -0.01842 -0.01826 1.35776 A14 2.17143 0.00072 0.00000 -0.01799 -0.01821 2.15322 A15 1.53270 0.00042 0.00000 -0.01586 -0.01587 1.51683 A16 1.44780 0.00019 0.00000 -0.01674 -0.01638 1.43142 A17 0.84662 0.00070 0.00000 0.00002 -0.00032 0.84630 A18 2.06671 -0.00010 0.00000 0.01885 0.01813 2.08484 A19 2.08597 -0.00034 0.00000 0.00894 0.00817 2.09414 A20 2.21183 0.00089 0.00000 -0.02703 -0.02701 2.18481 A21 2.02087 -0.00024 0.00000 0.00323 0.00253 2.02340 A22 1.74544 0.00024 0.00000 -0.02011 -0.01986 1.72559 A23 1.37622 -0.00004 0.00000 -0.01839 -0.01823 1.35799 A24 2.17149 0.00071 0.00000 -0.01790 -0.01813 2.15336 A25 1.53243 0.00042 0.00000 -0.01587 -0.01588 1.51655 A26 1.44797 0.00018 0.00000 -0.01683 -0.01647 1.43150 A27 0.84664 0.00067 0.00000 0.00004 -0.00030 0.84634 A28 2.07018 -0.00026 0.00000 0.00549 0.00528 2.07546 A29 1.57458 0.00018 0.00000 -0.00684 -0.00690 1.56768 A30 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-0.00021 0.00000 0.01184 0.01155 1.73951 D177 -1.38203 -0.00004 0.00000 0.00223 0.00202 -1.38001 D178 0.77069 0.00044 0.00000 -0.00288 -0.00290 0.76779 D179 2.24735 0.00033 0.00000 0.00176 0.00175 2.24911 D180 -0.86263 0.00050 0.00000 -0.00785 -0.00778 -0.87041 D181 -1.55960 -0.00014 0.00000 0.00497 0.00499 -1.55461 D182 -0.08294 -0.00026 0.00000 0.00961 0.00964 -0.07329 D183 3.09027 -0.00009 0.00000 0.00000 0.00011 3.09038 D184 2.10558 0.00097 0.00000 -0.06829 -0.06844 2.03713 D185 -2.70095 0.00086 0.00000 -0.06366 -0.06379 -2.76474 D186 0.47226 0.00103 0.00000 -0.07327 -0.07332 0.39893 D187 0.13121 0.00030 0.00000 -0.01004 -0.01013 0.12108 D188 -1.08227 0.00053 0.00000 -0.00549 -0.00552 -1.08779 D189 1.07427 -0.00067 0.00000 0.01240 0.01230 1.08657 D190 -0.13921 -0.00044 0.00000 0.01695 0.01691 -0.12230 D191 -2.03913 -0.00052 0.00000 0.00379 0.00376 -2.03537 D192 3.03058 -0.00029 0.00000 0.00835 0.00837 3.03895 D193 -0.13197 -0.00030 0.00000 0.01017 0.01026 -0.12171 D194 1.08208 -0.00053 0.00000 0.00556 0.00560 1.08767 D195 -1.07492 0.00067 0.00000 -0.01234 -0.01224 -1.08716 D196 0.13913 0.00044 0.00000 -0.01695 -0.01691 0.12222 D197 2.03857 0.00052 0.00000 -0.00382 -0.00379 2.03478 D198 -3.03057 0.00029 0.00000 -0.00843 -0.00845 -3.03902 Item Value Threshold Converged? Maximum Force 0.004451 0.000450 NO RMS Force 0.000664 0.000300 NO Maximum Displacement 0.084666 0.001800 NO RMS Displacement 0.012599 0.001200 NO Predicted change in Energy= 1.579497D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.303249 -0.696034 0.649489 2 6 0 -1.369970 -1.360093 -0.106632 3 6 0 -1.369117 1.360375 -0.107344 4 6 0 -2.302834 0.697255 0.649083 5 6 0 -0.941440 -0.779621 -1.443143 6 1 0 0.009347 -1.179379 -1.759742 7 1 0 -1.672319 -1.124132 -2.166897 8 6 0 -0.940855 0.778888 -1.443528 9 1 0 0.010279 1.177716 -1.760249 10 1 0 -1.671391 1.123590 -2.167534 11 1 0 -1.241250 2.420824 0.006090 12 1 0 -1.242673 -2.420546 0.007444 13 6 0 0.374255 0.688133 1.137438 14 6 0 0.374103 -0.687925 1.137619 15 6 0 1.431335 1.144425 0.205706 16 6 0 1.430942 -1.144682 0.205868 17 8 0 1.960684 -0.000249 -0.391712 18 8 0 1.813829 2.238526 -0.069954 19 8 0 1.813047 -2.238935 -0.069726 20 1 0 0.073973 1.319672 1.939132 21 1 0 0.073617 -1.319111 1.939527 22 1 0 -2.861570 -1.222646 1.399513 23 1 0 -2.860871 1.224629 1.398786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372480 0.000000 3 C 2.382061 2.720467 0.000000 4 C 1.393289 2.382020 1.372493 0.000000 5 C 2.498122 1.518831 2.558680 2.900339 0.000000 6 H 3.374332 2.160543 3.328804 3.830193 1.078906 7 H 2.917768 2.095658 3.241368 3.412440 1.084755 8 C 2.900384 2.558646 1.518855 2.498133 1.558509 9 H 3.830168 3.328665 2.160600 3.374347 2.199430 10 H 3.412608 3.241427 2.095666 2.917843 2.163281 11 H 3.355087 3.784786 1.074137 2.123932 3.526047 12 H 2.123908 1.074141 3.784776 3.355045 2.210787 13 C 3.053365 2.963994 2.245159 2.721283 3.247268 14 C 2.721497 2.245387 2.963829 3.053422 2.898171 15 C 4.187045 3.770607 2.826157 3.786893 3.471414 16 C 3.787118 2.826511 3.770112 4.186915 2.912164 17 O 4.444022 3.608836 3.608287 4.443799 3.183590 18 O 5.106815 4.804995 3.302074 4.454149 4.311190 19 O 4.454402 3.302321 4.804437 5.106699 3.406327 20 H 3.373045 3.667596 2.504443 2.775039 4.108269 21 H 2.775233 2.504475 3.667535 3.373204 3.572653 22 H 1.073117 2.124202 3.342160 2.135733 3.458882 23 H 2.135729 3.342133 2.124190 1.073119 3.972127 6 7 8 9 10 6 H 0.000000 7 H 1.731134 0.000000 8 C 2.199474 2.163282 0.000000 9 H 2.357095 2.880105 1.078903 0.000000 10 H 2.880077 2.247723 1.084753 1.731134 0.000000 11 H 4.200431 4.180241 2.210788 2.496317 2.567582 12 H 2.496196 2.567692 3.526016 4.200252 4.180338 13 C 3.466182 4.288520 2.898126 2.961209 3.911155 14 C 2.961297 3.911259 3.246994 3.465635 4.288318 15 C 3.359331 4.517551 2.912194 2.426003 3.906355 16 C 2.426059 3.906490 3.470742 3.358189 4.516920 17 O 2.658867 4.196797 3.183126 2.657926 4.196251 18 O 4.218248 5.278055 3.406688 2.689834 4.217781 19 O 2.689265 4.217663 4.310285 4.216793 5.277185 20 H 4.464427 5.087356 3.572774 3.702652 4.466481 21 H 3.702466 4.466434 4.108018 4.463911 5.087219 22 H 4.269067 3.760759 3.972174 4.898301 4.432288 23 H 4.898338 4.432092 3.458886 4.269099 3.760812 11 12 13 14 15 11 H 0.000000 12 H 4.841371 0.000000 13 C 2.625267 3.681743 0.000000 14 C 3.681582 2.625498 1.376058 0.000000 15 C 2.968459 4.460790 1.481129 2.311646 0.000000 16 C 4.460197 2.969078 2.311627 1.481113 2.289108 17 O 4.033884 4.034682 2.308446 2.308461 1.395492 18 O 3.061458 5.572715 2.435957 3.477809 1.191363 19 O 5.572058 3.062085 3.477800 2.435955 3.415947 20 H 2.584376 4.410693 1.063826 2.182417 2.208599 21 H 4.410688 2.584324 2.182375 1.063835 3.304322 22 H 4.223972 2.448193 3.767005 3.289999 5.045516 23 H 2.448194 4.223944 3.289707 3.767111 4.455659 16 17 18 19 20 16 C 0.000000 17 O 1.395513 0.000000 18 O 3.415959 2.266540 0.000000 19 O 1.191363 2.266537 4.477461 0.000000 20 H 3.304332 3.276385 2.812085 4.441123 0.000000 21 H 2.208694 3.276445 4.441074 2.812257 2.638783 22 H 4.456066 5.287426 5.999867 5.004353 3.920712 23 H 5.045428 5.287116 5.003798 5.999859 2.985685 21 22 23 21 H 0.000000 22 H 2.986008 0.000000 23 H 3.920999 2.447276 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 -2.298957 0.695905 -0.651521 2 6 0 -1.366008 1.360013 0.104962 3 6 0 -1.365004 -1.360454 0.105667 4 6 0 -2.298466 -0.697385 -0.651119 5 6 0 -0.937962 0.779561 1.441637 6 1 0 0.012680 1.179372 1.758605 7 1 0 -1.669140 1.124030 2.165110 8 6 0 -0.937290 -0.778948 1.442017 9 1 0 0.013743 -1.177724 1.759105 10 1 0 -1.668087 -1.123693 2.165740 11 1 0 -1.237034 -2.420896 -0.007722 12 1 0 -1.238726 2.420474 -0.009061 13 6 0 0.378812 -0.688112 -1.138440 14 6 0 0.378583 0.687946 -1.138617 15 6 0 1.435557 -1.144348 -0.206301 16 6 0 1.435036 1.144759 -0.206456 17 8 0 1.964611 0.000353 0.391325 18 8 0 1.818005 -2.238428 0.069504 19 8 0 1.816974 2.239033 0.069289 20 1 0 0.078874 -1.319665 -1.940252 21 1 0 0.078372 1.319118 -1.940639 22 1 0 -2.857018 1.222488 -1.401759 23 1 0 -2.856183 -1.224787 -1.401040 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2040140 0.9029208 0.6877264 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.8623596094 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.603675268 A.U. after 14 cycles Convg = 0.4461D-08 -V/T = 2.0019 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 -0.000842216 0.000460995 0.000870894 2 6 0.003134305 -0.000255251 0.000940017 3 6 0.003132436 0.000236701 0.000930392 4 6 -0.000850732 -0.000447364 0.000878896 5 6 -0.000364153 -0.000040848 -0.000251542 6 1 0.000053563 0.000010023 0.000061353 7 1 0.000019600 -0.000005327 -0.000038550 8 6 -0.000361022 0.000042210 -0.000251179 9 1 0.000052486 -0.000006018 0.000062537 10 1 0.000019784 0.000004691 -0.000039148 11 1 -0.000055750 -0.000106117 -0.000042707 12 1 -0.000054374 0.000109120 -0.000045766 13 6 -0.002051040 0.002264825 -0.001321921 14 6 -0.002072096 -0.002253869 -0.001302888 15 6 0.000353704 0.000240964 -0.000123050 16 6 0.000358082 -0.000243669 -0.000118834 17 8 -0.000047408 -0.000002354 0.000082217 18 8 -0.000112790 -0.000085831 0.000065561 19 8 -0.000112969 0.000084278 0.000065498 20 1 0.000041682 -0.000140789 -0.000015824 21 1 0.000051760 0.000134188 -0.000029729 22 1 -0.000145973 -0.000144452 -0.000188124 23 1 -0.000146877 0.000143895 -0.000188102 ------------------------------------------------------------------- Cartesian Forces: Max 0.003134305 RMS 0.000835249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001246562 RMS 0.000164479 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 --- -0.02765 0.00017 0.00162 0.00232 0.00331 Eigenvalues --- 0.00435 0.00479 0.00739 0.00809 0.00860 Eigenvalues --- 0.00924 0.01052 0.01146 0.01344 0.01392 Eigenvalues --- 0.01537 0.01753 0.01791 0.02295 0.02369 Eigenvalues --- 0.02450 0.02682 0.02749 0.03461 0.03583 Eigenvalues --- 0.03785 0.03905 0.04131 0.04355 0.04440 Eigenvalues --- 0.04786 0.05183 0.05431 0.06167 0.06687 Eigenvalues --- 0.07515 0.07675 0.07756 0.10322 0.11270 Eigenvalues --- 0.11324 0.13389 0.14394 0.16554 0.21683 Eigenvalues --- 0.22036 0.23139 0.23780 0.27911 0.29049 Eigenvalues --- 0.29221 0.30387 0.30976 0.31249 0.31322 Eigenvalues --- 0.35179 0.36677 0.37105 0.39721 0.39842 Eigenvalues --- 0.48142 0.81759 0.83318 Eigenvectors required to have negative eigenvalues: R8 R14 R32 R31 R16 1 0.34224 0.34088 0.22791 0.22613 0.17863 R10 R9 R15 R3 R17 1 0.17677 0.17448 0.17333 0.13858 0.13824 RFO step: Lambda0=1.695122503D-04 Lambda=-2.40306169D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00194275 RMS(Int)= 0.00001374 Iteration 2 RMS(Cart)= 0.00000928 RMS(Int)= 0.00000933 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59361 0.00104 0.00000 -0.00408 -0.00408 2.58953 R2 2.63294 0.00025 0.00000 0.00696 0.00697 2.63991 R3 5.14288 -0.00007 0.00000 0.00928 0.00928 5.15216 R4 5.24443 -0.00005 0.00000 -0.01033 -0.01031 5.23412 R5 2.02790 0.00002 0.00000 0.00006 0.00006 2.02796 R6 2.87017 0.00022 0.00000 -0.00010 -0.00011 2.87007 R7 2.02983 0.00007 0.00000 -0.00034 -0.00034 2.02949 R8 4.24317 -0.00075 0.00000 0.02438 0.02437 4.26754 R9 5.34133 -0.00032 0.00000 0.01367 0.01366 5.35499 R10 4.73277 -0.00046 0.00000 0.00305 0.00305 4.73582 R11 2.59364 0.00104 0.00000 -0.00411 -0.00411 2.58953 R12 2.87022 0.00022 0.00000 -0.00015 -0.00015 2.87007 R13 2.02982 0.00007 0.00000 -0.00034 -0.00034 2.02949 R14 4.24274 -0.00075 0.00000 0.02490 0.02489 4.26762 R15 5.34066 -0.00032 0.00000 0.01452 0.01451 5.35517 R16 4.73271 -0.00046 0.00000 0.00313 0.00312 4.73584 R17 5.14248 -0.00007 0.00000 0.00979 0.00979 5.15227 R18 5.24406 -0.00005 0.00000 -0.00969 -0.00968 5.23439 R19 2.02790 0.00002 0.00000 0.00006 0.00006 2.02796 R20 2.03884 0.00000 0.00000 0.00012 0.00013 2.03896 R21 2.04989 0.00001 0.00000 0.00002 0.00002 2.04991 R22 2.94515 0.00030 0.00000 0.00055 0.00054 2.94570 R23 4.58459 -0.00008 0.00000 -0.00128 -0.00128 4.58331 R24 5.02453 -0.00001 0.00000 -0.00074 -0.00073 5.02380 R25 5.08197 -0.00001 0.00000 -0.00332 -0.00332 5.07866 R26 2.03883 0.00000 0.00000 0.00013 0.00013 2.03896 R27 2.04989 0.00001 0.00000 0.00003 0.00003 2.04991 R28 4.58448 -0.00008 0.00000 -0.00117 -0.00116 4.58332 R29 5.02275 0.00000 0.00000 0.00178 0.00179 5.02454 R30 5.08305 -0.00001 0.00000 -0.00490 -0.00490 5.07815 R31 4.96103 -0.00044 0.00000 0.01839 0.01838 4.97942 R32 4.96147 -0.00045 0.00000 0.01790 0.01789 4.97936 R33 2.60037 0.00125 0.00000 -0.00494 -0.00494 2.59543 R34 2.79893 0.00023 0.00000 0.00026 0.00027 2.79920 R35 2.01034 0.00010 0.00000 -0.00092 -0.00090 2.00944 R36 2.79890 0.00024 0.00000 0.00029 0.00030 2.79919 R37 2.01036 0.00010 0.00000 -0.00094 -0.00092 2.00944 R38 2.63710 0.00027 0.00000 0.00008 0.00007 2.63716 R39 2.25135 -0.00015 0.00000 -0.00028 -0.00028 2.25107 R40 2.63714 0.00026 0.00000 0.00003 0.00002 2.63716 R41 2.25135 -0.00015 0.00000 -0.00029 -0.00029 2.25106 A1 2.07542 -0.00008 0.00000 0.00116 0.00115 2.07657 A2 2.09601 -0.00001 0.00000 -0.00030 -0.00029 2.09573 A3 1.56758 0.00010 0.00000 -0.00110 -0.00109 1.56648 A4 1.79712 0.00011 0.00000 0.00009 0.00007 1.79719 A5 2.08414 0.00009 0.00000 -0.00048 -0.00048 2.08366 A6 1.96920 0.00007 0.00000 -0.00327 -0.00328 1.96592 A7 1.58133 0.00004 0.00000 -0.00315 -0.00314 1.57819 A8 2.08487 -0.00006 0.00000 0.00225 0.00222 2.08709 A9 2.09411 -0.00008 0.00000 0.00127 0.00124 2.09535 A10 2.18469 0.00007 0.00000 -0.00556 -0.00556 2.17913 A11 2.02342 0.00005 0.00000 0.00090 0.00088 2.02431 A12 1.72547 0.00009 0.00000 -0.00346 -0.00345 1.72202 A13 1.35776 0.00004 0.00000 -0.00234 -0.00234 1.35542 A14 2.15322 0.00017 0.00000 -0.00369 -0.00370 2.14951 A15 1.51683 0.00012 0.00000 -0.00194 -0.00194 1.51489 A16 1.43142 0.00006 0.00000 -0.00138 -0.00137 1.43005 A17 0.84630 0.00014 0.00000 -0.00105 -0.00107 0.84523 A18 2.08484 -0.00006 0.00000 0.00226 0.00223 2.08707 A19 2.09414 -0.00008 0.00000 0.00125 0.00123 2.09536 A20 2.18481 0.00007 0.00000 -0.00572 -0.00572 2.17909 A21 2.02340 0.00005 0.00000 0.00094 0.00093 2.02433 A22 1.72559 0.00009 0.00000 -0.00360 -0.00359 1.72199 A23 1.35799 0.00004 0.00000 -0.00266 -0.00265 1.35533 A24 2.15336 0.00017 0.00000 -0.00389 -0.00390 2.14946 A25 1.51655 0.00012 0.00000 -0.00156 -0.00156 1.51499 A26 1.43150 0.00006 0.00000 -0.00154 -0.00153 1.42997 A27 0.84634 0.00014 0.00000 -0.00112 -0.00114 0.84521 A28 2.07546 -0.00008 0.00000 0.00113 0.00112 2.07658 A29 1.56768 0.00010 0.00000 -0.00121 -0.00121 1.56648 A30 1.79713 0.00011 0.00000 0.00012 0.00011 1.79724 A31 2.08413 0.00009 0.00000 -0.00048 -0.00048 2.08365 A32 2.09597 -0.00001 0.00000 -0.00026 -0.00025 2.09572 A33 1.96909 0.00007 0.00000 -0.00312 -0.00313 1.96595 A34 1.58119 0.00004 0.00000 -0.00295 -0.00294 1.57825 A35 1.94470 -0.00010 0.00000 -0.00021 -0.00021 1.94449 A36 1.85004 0.00003 0.00000 -0.00027 -0.00027 1.84977 A37 1.96330 0.00008 0.00000 0.00147 0.00146 1.96477 A38 1.85490 0.00001 0.00000 -0.00027 -0.00027 1.85463 A39 1.94993 -0.00001 0.00000 -0.00074 -0.00074 1.94919 A40 1.89408 -0.00001 0.00000 -0.00004 -0.00004 1.89404 A41 1.84765 -0.00001 0.00000 0.00396 0.00396 1.85162 A42 1.90864 -0.00003 0.00000 0.00391 0.00391 1.91255 A43 2.15632 -0.00002 0.00000 0.00315 0.00314 2.15946 A44 0.87520 0.00003 0.00000 0.00052 0.00051 0.87572 A45 1.96332 0.00008 0.00000 0.00145 0.00144 1.96477 A46 1.94475 -0.00010 0.00000 -0.00027 -0.00027 1.94449 A47 1.85003 0.00003 0.00000 -0.00025 -0.00025 1.84978 A48 1.94987 -0.00001 0.00000 -0.00068 -0.00069 1.94919 A49 1.89408 -0.00001 0.00000 -0.00004 -0.00004 1.89404 A50 1.85491 0.00001 0.00000 -0.00027 -0.00027 1.85464 A51 1.84775 -0.00001 0.00000 0.00381 0.00381 1.85156 A52 1.90914 -0.00003 0.00000 0.00320 0.00319 1.91234 A53 2.15605 -0.00002 0.00000 0.00349 0.00349 2.15954 A54 0.87526 0.00003 0.00000 0.00044 0.00044 0.87570 A55 1.87487 0.00001 0.00000 -0.00022 -0.00022 1.87465 A56 0.81630 0.00023 0.00000 -0.00289 -0.00289 0.81341 A57 1.57406 -0.00010 0.00000 0.00101 0.00101 1.57507 A58 2.19961 0.00031 0.00000 -0.00488 -0.00488 2.19473 A59 2.29161 0.00006 0.00000 -0.00177 -0.00177 2.28984 A60 1.53555 0.00009 0.00000 -0.00228 -0.00228 1.53327 A61 1.32766 0.00005 0.00000 -0.00855 -0.00854 1.31912 A62 1.88413 -0.00013 0.00000 0.00085 0.00084 1.88497 A63 2.20622 0.00001 0.00000 0.00293 0.00288 2.20910 A64 2.08591 0.00003 0.00000 0.00340 0.00333 2.08924 A65 0.81622 0.00023 0.00000 -0.00280 -0.00280 0.81342 A66 1.57386 -0.00010 0.00000 0.00129 0.00129 1.57515 A67 2.19965 0.00031 0.00000 -0.00493 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0.00077 1.08844 D195 -1.08716 0.00009 0.00000 -0.00269 -0.00269 -1.08984 D196 0.12222 0.00009 0.00000 -0.00409 -0.00408 0.11814 D197 2.03478 0.00004 0.00000 -0.00130 -0.00130 2.03348 D198 -3.03902 0.00004 0.00000 -0.00270 -0.00270 -3.04172 Item Value Threshold Converged? Maximum Force 0.001247 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.010340 0.001800 NO RMS Displacement 0.001942 0.001200 NO Predicted change in Energy= 7.324834D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.302337 -0.697943 0.650075 2 6 0 -1.375078 -1.362170 -0.109378 3 6 0 -1.374589 1.362614 -0.109961 4 6 0 -2.302070 0.699036 0.649786 5 6 0 -0.942451 -0.779540 -1.443563 6 1 0 0.009743 -1.178352 -1.757345 7 1 0 -1.670457 -1.124169 -2.170169 8 6 0 -0.942227 0.779256 -1.443918 9 1 0 0.010061 1.177650 -1.757939 10 1 0 -1.670186 1.123766 -2.170627 11 1 0 -1.244504 2.422510 0.004434 12 1 0 -1.245410 -2.422073 0.005441 13 6 0 0.379672 0.686852 1.141424 14 6 0 0.379333 -0.686590 1.141814 15 6 0 1.433108 1.144091 0.205813 16 6 0 1.432601 -1.144896 0.206538 17 8 0 1.962757 -0.000711 -0.391174 18 8 0 1.813205 2.238485 -0.071355 19 8 0 1.812230 -2.239630 -0.069911 20 1 0 0.070383 1.320734 1.937188 21 1 0 0.069652 -1.319852 1.937921 22 1 0 -2.858016 -1.224243 1.402322 23 1 0 -2.857546 1.225854 1.401821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370320 0.000000 3 C 2.384170 2.724784 0.000000 4 C 1.396979 2.384159 1.370319 0.000000 5 C 2.497853 1.518774 2.560090 2.901183 0.000000 6 H 3.372266 2.160396 3.329678 3.829275 1.078973 7 H 2.921423 2.095412 3.242851 3.416892 1.084766 8 C 2.901176 2.560091 1.518777 2.497839 1.558797 9 H 3.829304 3.329723 2.160393 3.372264 2.199251 10 H 3.416811 3.242794 2.095417 2.921370 2.163515 11 H 3.357542 3.788642 1.073959 2.122566 3.527188 12 H 2.122562 1.073960 3.788648 3.357533 2.211178 13 C 3.058145 2.973575 2.258329 2.726462 3.252764 14 C 2.726406 2.258285 2.973621 3.058100 2.905156 15 C 4.188557 3.777116 2.833836 3.787710 3.473339 16 C 3.787646 2.833739 3.777313 4.188595 2.914995 17 O 4.445375 3.615816 3.616022 4.445447 3.186587 18 O 5.106932 4.809502 3.306156 4.452576 4.311040 19 O 4.452510 3.306120 4.809738 5.106975 3.406913 20 H 3.370685 3.670936 2.506096 2.769918 4.106881 21 H 2.769775 2.506087 3.670869 3.370500 3.570816 22 H 1.073148 2.122114 3.343559 2.138782 3.459222 23 H 2.138779 3.343547 2.122110 1.073148 3.973085 6 7 8 9 10 6 H 0.000000 7 H 1.731021 0.000000 8 C 2.199253 2.163512 0.000000 9 H 2.356002 2.879661 1.078972 0.000000 10 H 2.879707 2.247935 1.084766 1.731025 0.000000 11 H 4.200382 4.182016 2.211193 2.495910 2.568819 12 H 2.495929 2.568754 3.527190 4.200443 4.181947 13 C 3.466798 4.295284 2.905159 2.963748 3.919502 14 C 2.963705 3.919482 3.252881 3.467033 4.295368 15 C 3.357633 4.519116 2.914950 2.425389 3.908749 16 C 2.425383 3.908726 3.473641 3.358126 4.519407 17 O 2.658482 4.198479 3.186778 2.658872 4.198712 18 O 4.215425 5.277154 3.406711 2.687240 4.217055 19 O 2.687509 4.217161 4.311451 4.216047 5.277563 20 H 4.460794 5.087087 3.570778 3.698389 4.465705 21 H 3.698459 4.465722 4.106944 4.460992 5.087089 22 H 4.267276 3.766032 3.973077 4.897163 4.437348 23 H 4.897130 4.437442 3.459208 4.267268 3.765983 11 12 13 14 15 11 H 0.000000 12 H 4.844582 0.000000 13 C 2.634995 3.687378 0.000000 14 C 3.687408 2.634964 1.373442 0.000000 15 C 2.973972 4.464542 1.481271 2.310397 0.000000 16 C 4.464765 2.973780 2.310405 1.481270 2.288988 17 O 4.039186 4.038890 2.308194 2.308184 1.395526 18 O 3.064179 5.575107 2.435860 3.476181 1.191215 19 O 5.575365 3.064006 3.476183 2.435858 3.416039 20 H 2.584255 4.412659 1.063347 2.181151 2.210404 21 H 4.412556 2.584329 2.181142 1.063348 3.306090 22 H 4.225674 2.446747 3.768683 3.292015 5.045234 23 H 2.446748 4.225663 3.292098 3.768611 4.454978 16 17 18 19 20 16 C 0.000000 17 O 1.395523 0.000000 18 O 3.416043 2.266859 0.000000 19 O 1.191211 2.266853 4.478115 0.000000 20 H 3.306073 3.278501 2.813173 4.442822 0.000000 21 H 2.210413 3.278515 4.442852 2.813176 2.640587 22 H 4.454839 5.287108 5.998542 5.000968 3.916441 23 H 5.045247 5.287212 5.001158 5.998532 2.977984 21 22 23 21 H 0.000000 22 H 2.977792 0.000000 23 H 3.916186 2.450097 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 -2.297425 0.698808 -0.653683 2 6 0 -1.370892 1.362480 0.107140 3 6 0 -1.371276 -1.362304 0.106798 4 6 0 -2.297606 -0.698171 -0.653868 5 6 0 -0.940099 0.779259 1.441660 6 1 0 0.011834 1.177659 1.756753 7 1 0 -1.668892 1.123874 2.167483 8 6 0 -0.940376 -0.779538 1.441486 9 1 0 0.011397 -1.178344 1.756548 10 1 0 -1.669342 -1.124060 2.167179 11 1 0 -1.241390 -2.422202 -0.007796 12 1 0 -1.240742 2.422380 -0.007159 13 6 0 0.384745 -0.686681 -1.142190 14 6 0 0.384847 0.686762 -1.142114 15 6 0 1.436878 -1.144576 -0.205434 16 6 0 1.437106 1.144412 -0.205383 17 8 0 1.966157 -0.000146 0.392595 18 8 0 1.816281 -2.239185 0.071832 19 8 0 1.816745 2.238930 0.071906 20 1 0 0.076236 -1.320194 -1.938551 21 1 0 0.076353 1.320393 -1.938388 22 1 0 -2.852005 1.225542 -1.406437 23 1 0 -2.852321 -1.224555 -1.406767 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2024884 0.9015842 0.6870113 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.4475642533 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) 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. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.603592792 A.U. after 13 cycles Convg = 0.3195D-08 -V/T = 2.0019 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 -0.000162270 0.000068613 0.000162602 2 6 0.000477131 -0.000041281 0.000131243 3 6 0.000480467 0.000033399 0.000130505 4 6 -0.000165367 -0.000063805 0.000165982 5 6 -0.000048360 -0.000010280 -0.000049280 6 1 -0.000005777 0.000007752 0.000001385 7 1 0.000007210 -0.000002023 -0.000012084 8 6 -0.000048113 0.000010634 -0.000048129 9 1 -0.000005298 -0.000005652 0.000001027 10 1 0.000007603 0.000002143 -0.000011901 11 1 -0.000036063 0.000019221 -0.000031755 12 1 -0.000034541 -0.000018794 -0.000030283 13 6 -0.000298519 0.000378179 -0.000181831 14 6 -0.000301918 -0.000377541 -0.000176906 15 6 0.000127432 0.000073964 -0.000046505 16 6 0.000122860 -0.000069806 -0.000048336 17 8 0.000004596 0.000002004 0.000019631 18 8 -0.000029294 -0.000029168 0.000019090 19 8 -0.000027810 0.000022741 0.000018312 20 1 0.000000793 -0.000005134 0.000021710 21 1 0.000005956 0.000004888 0.000021668 22 1 -0.000035504 -0.000006185 -0.000028441 23 1 -0.000035215 0.000006131 -0.000027707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000480467 RMS 0.000132588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000239462 RMS 0.000029311 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.02337 0.00016 0.00162 0.00232 0.00331 Eigenvalues --- 0.00435 0.00479 0.00694 0.00806 0.00860 Eigenvalues --- 0.00912 0.01050 0.01146 0.01344 0.01389 Eigenvalues --- 0.01537 0.01752 0.01789 0.02295 0.02369 Eigenvalues --- 0.02450 0.02682 0.02748 0.03460 0.03583 Eigenvalues --- 0.03784 0.03903 0.04130 0.04355 0.04436 Eigenvalues --- 0.04785 0.05183 0.05430 0.06166 0.06687 Eigenvalues --- 0.07514 0.07672 0.07755 0.10320 0.11269 Eigenvalues --- 0.11322 0.13389 0.14392 0.16560 0.21683 Eigenvalues --- 0.22035 0.23140 0.23778 0.27916 0.29043 Eigenvalues --- 0.29234 0.30379 0.30965 0.31247 0.31338 Eigenvalues --- 0.35180 0.36677 0.37105 0.39721 0.39842 Eigenvalues --- 0.48186 0.81757 0.83319 Eigenvectors required to have negative eigenvalues: R8 R14 R32 R31 R9 1 0.34256 0.34085 0.23333 0.23138 0.17925 R16 R15 R10 R3 R17 1 0.17830 0.17784 0.17688 0.14339 0.14281 RFO step: Lambda0=4.198212456D-06 Lambda=-1.19127150D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044829 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58953 0.00020 0.00000 -0.00051 -0.00051 2.58902 R2 2.63991 0.00005 0.00000 0.00111 0.00111 2.64102 R3 5.15216 0.00000 0.00000 0.00235 0.00235 5.15451 R4 5.23412 0.00000 0.00000 -0.00085 -0.00085 5.23327 R5 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R6 2.87007 0.00005 0.00000 0.00008 0.00008 2.87015 R7 2.02949 0.00003 0.00000 0.00003 0.00003 2.02952 R8 4.26754 -0.00011 0.00000 0.00448 0.00448 4.27202 R9 5.35499 -0.00003 0.00000 0.00410 0.00410 5.35909 R10 4.73582 -0.00006 0.00000 0.00088 0.00088 4.73670 R11 2.58953 0.00020 0.00000 -0.00051 -0.00051 2.58902 R12 2.87007 0.00005 0.00000 0.00008 0.00008 2.87015 R13 2.02949 0.00003 0.00000 0.00003 0.00003 2.02952 R14 4.26762 -0.00011 0.00000 0.00437 0.00437 4.27199 R15 5.35517 -0.00003 0.00000 0.00393 0.00393 5.35910 R16 4.73584 -0.00006 0.00000 0.00081 0.00081 4.73664 R17 5.15227 0.00000 0.00000 0.00223 0.00223 5.15449 R18 5.23439 0.00000 0.00000 -0.00116 -0.00116 5.23323 R19 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R20 2.03896 0.00000 0.00000 0.00001 0.00001 2.03897 R21 2.04991 0.00000 0.00000 0.00001 0.00001 2.04992 R22 2.94570 0.00005 0.00000 0.00006 0.00006 2.94576 R23 4.58331 -0.00001 0.00000 0.00096 0.00096 4.58427 R24 5.02380 0.00001 0.00000 0.00249 0.00249 5.02629 R25 5.07866 0.00000 0.00000 0.00063 0.00063 5.07928 R26 2.03896 0.00000 0.00000 0.00001 0.00001 2.03897 R27 2.04991 0.00000 0.00000 0.00001 0.00001 2.04992 R28 4.58332 -0.00001 0.00000 0.00099 0.00099 4.58431 R29 5.02454 0.00001 0.00000 0.00176 0.00176 5.02630 R30 5.07815 0.00000 0.00000 0.00120 0.00120 5.07935 R31 4.97942 -0.00005 0.00000 0.00451 0.00451 4.98393 R32 4.97936 -0.00005 0.00000 0.00459 0.00459 4.98395 R33 2.59543 0.00024 0.00000 -0.00056 -0.00056 2.59487 R34 2.79920 0.00007 0.00000 0.00030 0.00030 2.79950 R35 2.00944 0.00004 0.00000 -0.00006 -0.00006 2.00937 R36 2.79919 0.00007 0.00000 0.00030 0.00030 2.79950 R37 2.00944 0.00004 0.00000 -0.00007 -0.00006 2.00937 R38 2.63716 0.00006 0.00000 -0.00001 -0.00001 2.63716 R39 2.25107 -0.00004 0.00000 -0.00009 -0.00009 2.25098 R40 2.63716 0.00006 0.00000 0.00000 0.00000 2.63716 R41 2.25106 -0.00004 0.00000 -0.00008 -0.00008 2.25098 A1 2.07657 -0.00001 0.00000 0.00020 0.00020 2.07677 A2 2.09573 0.00001 0.00000 0.00010 0.00010 2.09582 A3 1.56648 0.00002 0.00000 -0.00017 -0.00017 1.56632 A4 1.79719 0.00002 0.00000 0.00001 0.00001 1.79721 A5 2.08366 0.00001 0.00000 -0.00014 -0.00014 2.08352 A6 1.96592 0.00002 0.00000 -0.00004 -0.00004 1.96587 A7 1.57819 0.00001 0.00000 0.00003 0.00003 1.57822 A8 2.08709 -0.00001 0.00000 0.00034 0.00034 2.08743 A9 2.09535 -0.00002 0.00000 0.00010 0.00010 2.09545 A10 2.17913 0.00001 0.00000 -0.00097 -0.00097 2.17816 A11 2.02431 0.00001 0.00000 0.00000 0.00000 2.02431 A12 1.72202 0.00001 0.00000 -0.00074 -0.00074 1.72128 A13 1.35542 0.00000 0.00000 -0.00044 -0.00044 1.35498 A14 2.14951 0.00003 0.00000 -0.00081 -0.00081 2.14870 A15 1.51489 0.00002 0.00000 0.00037 0.00037 1.51526 A16 1.43005 0.00001 0.00000 0.00041 0.00041 1.43046 A17 0.84523 0.00003 0.00000 -0.00037 -0.00037 0.84486 A18 2.08707 -0.00001 0.00000 0.00036 0.00036 2.08743 A19 2.09536 -0.00002 0.00000 0.00008 0.00008 2.09544 A20 2.17909 0.00001 0.00000 -0.00093 -0.00093 2.17817 A21 2.02433 0.00001 0.00000 -0.00002 -0.00002 2.02430 A22 1.72199 0.00001 0.00000 -0.00070 -0.00070 1.72129 A23 1.35533 0.00000 0.00000 -0.00035 -0.00035 1.35499 A24 2.14946 0.00003 0.00000 -0.00075 -0.00075 2.14871 A25 1.51499 0.00002 0.00000 0.00027 0.00027 1.51526 A26 1.42997 0.00001 0.00000 0.00048 0.00048 1.43046 A27 0.84521 0.00003 0.00000 -0.00034 -0.00034 0.84486 A28 2.07658 -0.00001 0.00000 0.00018 0.00018 2.07677 A29 1.56648 0.00002 0.00000 -0.00015 -0.00015 1.56632 A30 1.79724 0.00002 0.00000 -0.00002 -0.00002 1.79722 A31 2.08365 0.00001 0.00000 -0.00013 -0.00013 2.08352 A32 2.09572 0.00001 0.00000 0.00010 0.00010 2.09582 A33 1.96595 0.00002 0.00000 -0.00009 -0.00009 1.96587 A34 1.57825 0.00001 0.00000 -0.00004 -0.00004 1.57821 A35 1.94449 -0.00001 0.00000 -0.00005 -0.00005 1.94444 A36 1.84977 0.00001 0.00000 0.00001 0.00001 1.84979 A37 1.96477 0.00001 0.00000 0.00026 0.00026 1.96503 A38 1.85463 0.00000 0.00000 -0.00011 -0.00011 1.85452 A39 1.94919 0.00000 0.00000 -0.00016 -0.00016 1.94903 A40 1.89404 0.00000 0.00000 0.00003 0.00003 1.89407 A41 1.85162 0.00000 0.00000 0.00089 0.00089 1.85250 A42 1.91255 0.00000 0.00000 0.00074 0.00074 1.91329 A43 2.15946 0.00000 0.00000 0.00074 0.00074 2.16019 A44 0.87572 0.00001 0.00000 -0.00026 -0.00026 0.87546 A45 1.96477 0.00001 0.00000 0.00026 0.00026 1.96503 A46 1.94449 -0.00001 0.00000 -0.00004 -0.00004 1.94444 A47 1.84978 0.00000 0.00000 0.00001 0.00001 1.84979 A48 1.94919 0.00000 0.00000 -0.00015 -0.00015 1.94904 A49 1.89404 0.00000 0.00000 0.00003 0.00003 1.89407 A50 1.85464 0.00000 0.00000 -0.00012 -0.00012 1.85452 A51 1.85156 0.00000 0.00000 0.00094 0.00094 1.85250 A52 1.91234 0.00000 0.00000 0.00095 0.00095 1.91328 A53 2.15954 0.00000 0.00000 0.00065 0.00065 2.16019 A54 0.87570 0.00000 0.00000 -0.00025 -0.00025 0.87545 A55 1.87465 0.00000 0.00000 -0.00007 -0.00007 1.87457 A56 0.81341 0.00004 0.00000 -0.00063 -0.00063 0.81278 A57 1.57507 -0.00002 0.00000 0.00020 0.00020 1.57527 A58 2.19473 0.00005 0.00000 -0.00029 -0.00029 2.19444 A59 2.28984 0.00001 0.00000 -0.00048 -0.00048 2.28936 A60 1.53327 0.00001 0.00000 0.00006 0.00006 1.53333 A61 1.31912 0.00001 0.00000 -0.00123 -0.00123 1.31789 A62 1.88497 -0.00002 0.00000 0.00009 0.00009 1.88506 A63 2.20910 0.00000 0.00000 0.00039 0.00039 2.20949 A64 2.08924 0.00001 0.00000 0.00045 0.00045 2.08969 A65 0.81342 0.00004 0.00000 -0.00064 -0.00064 0.81278 A66 1.57515 -0.00002 0.00000 0.00012 0.00012 1.57527 A67 2.19472 0.00005 0.00000 -0.00030 -0.00030 2.19442 A68 1.87464 0.00000 0.00000 -0.00007 -0.00007 1.87457 A69 2.28984 0.00001 0.00000 -0.00049 -0.00049 2.28935 A70 1.53315 0.00001 0.00000 0.00017 0.00017 1.53332 A71 1.31921 0.00001 0.00000 -0.00131 -0.00131 1.31791 A72 1.88499 -0.00003 0.00000 0.00008 0.00008 1.88506 A73 2.20908 0.00000 0.00000 0.00040 0.00040 2.20948 A74 2.08925 0.00001 0.00000 0.00044 0.00044 2.08969 A75 0.83307 0.00001 0.00000 -0.00054 -0.00054 0.83253 A76 1.97319 0.00000 0.00000 0.00024 0.00024 1.97343 A77 1.79196 0.00001 0.00000 -0.00035 -0.00035 1.79161 A78 1.66937 -0.00002 0.00000 -0.00026 -0.00026 1.66911 A79 1.86178 0.00001 0.00000 -0.00005 -0.00005 1.86172 A80 2.28826 -0.00002 0.00000 -0.00010 -0.00010 2.28816 A81 2.13296 0.00001 0.00000 0.00016 0.00016 2.13312 A82 0.83310 0.00001 0.00000 -0.00056 -0.00056 0.83254 A83 1.97308 0.00000 0.00000 0.00037 0.00037 1.97345 A84 1.79202 0.00001 0.00000 -0.00043 -0.00043 1.79159 A85 1.66934 -0.00002 0.00000 -0.00021 -0.00021 1.66913 A86 1.86177 0.00001 0.00000 -0.00005 -0.00005 1.86172 A87 2.28827 -0.00002 0.00000 -0.00011 -0.00011 2.28816 A88 2.13297 0.00001 0.00000 0.00016 0.00016 2.13312 A89 0.91806 0.00001 0.00000 -0.00054 -0.00054 0.91752 A90 1.88011 0.00001 0.00000 -0.00064 -0.00064 1.87948 A91 1.88024 0.00001 0.00000 -0.00078 -0.00078 1.87946 A92 1.92323 0.00003 0.00000 0.00005 0.00005 1.92328 D1 -0.61125 -0.00001 0.00000 0.00152 0.00152 -0.60972 D2 2.95664 0.00003 0.00000 0.00037 0.00037 2.95701 D3 1.05556 0.00000 0.00000 0.00055 0.00055 1.05612 D4 2.78043 -0.00001 0.00000 0.00081 0.00081 2.78124 D5 0.06513 0.00003 0.00000 -0.00035 -0.00035 0.06478 D6 -1.83595 -0.00001 0.00000 -0.00016 -0.00016 -1.83611 D7 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D8 -0.86757 0.00003 0.00000 -0.00098 -0.00098 -0.86855 D9 -1.18350 0.00002 0.00000 -0.00084 -0.00084 -1.18434 D10 -2.89326 0.00000 0.00000 -0.00075 -0.00075 -2.89400 D11 0.86764 -0.00003 0.00000 0.00091 0.00091 0.86856 D12 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D13 -0.31589 -0.00001 0.00000 0.00010 0.00010 -0.31579 D14 -2.02564 -0.00003 0.00000 0.00019 0.00019 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0.00000 0.00032 0.00032 1.34758 D125 0.39515 0.00000 0.00000 0.00011 0.00011 0.39526 D126 -1.44017 -0.00001 0.00000 0.00015 0.00015 -1.44002 D127 -0.86652 0.00000 0.00000 0.00013 0.00013 -0.86639 D128 -1.81863 0.00000 0.00000 -0.00008 -0.00009 -1.81871 D129 2.78061 -0.00001 0.00000 0.00026 0.00026 2.78087 D130 -2.92893 0.00001 0.00000 0.00024 0.00024 -2.92868 D131 2.40215 0.00000 0.00000 0.00003 0.00003 2.40218 D132 -0.49056 -0.00001 0.00000 -0.00008 -0.00008 -0.49064 D133 -0.08481 -0.00002 0.00000 0.00031 0.00031 -0.08451 D134 0.91078 0.00000 0.00000 -0.00029 -0.00029 0.91048 D135 0.27122 0.00002 0.00000 0.00011 0.00011 0.27133 D136 2.97196 0.00000 0.00000 -0.00015 -0.00015 2.97180 D137 2.33240 0.00002 0.00000 0.00025 0.00025 2.33265 D138 -0.43815 -0.00004 0.00000 0.00018 0.00018 -0.43797 D139 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D140 -0.00884 0.00000 0.00000 -0.00012 -0.00012 -0.00897 D141 1.79594 0.00000 0.00000 -0.00007 -0.00007 1.79587 D142 -1.81941 -0.00002 0.00000 0.00207 0.00207 -1.81734 D143 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D144 0.43831 0.00004 0.00000 -0.00034 -0.00034 0.43797 D145 0.42935 0.00004 0.00000 -0.00035 -0.00035 0.42900 D146 2.23413 0.00004 0.00000 -0.00030 -0.00030 2.23384 D147 -1.38122 0.00002 0.00000 0.00185 0.00185 -1.37937 D148 -0.42907 -0.00004 0.00000 0.00008 0.00008 -0.42899 D149 0.00920 0.00000 0.00000 -0.00022 -0.00022 0.00898 D150 0.00024 0.00000 0.00000 -0.00023 -0.00023 0.00001 D151 1.80502 0.00000 0.00000 -0.00018 -0.00018 1.80484 D152 -1.81033 -0.00002 0.00000 0.00197 0.00197 -1.80837 D153 -2.23402 -0.00004 0.00000 0.00017 0.00017 -2.23385 D154 -1.79575 0.00000 0.00000 -0.00013 -0.00013 -1.79588 D155 -1.80472 0.00000 0.00000 -0.00014 -0.00014 -1.80485 D156 0.00007 0.00000 0.00000 -0.00009 -0.00009 -0.00002 D157 2.66790 -0.00002 0.00000 0.00206 0.00206 2.66996 D158 1.38136 -0.00002 0.00000 -0.00200 -0.00200 1.37936 D159 1.81963 0.00002 0.00000 -0.00230 -0.00230 1.81733 D160 1.81066 0.00002 0.00000 -0.00231 -0.00231 1.80836 D161 -2.66774 0.00002 0.00000 -0.00225 -0.00225 -2.66999 D162 0.00009 0.00000 0.00000 -0.00011 -0.00011 -0.00002 D163 -0.25923 0.00001 0.00000 -0.00029 -0.00029 -0.25952 D164 -1.74170 0.00002 0.00000 -0.00062 -0.00062 -1.74232 D165 1.37939 0.00001 0.00000 -0.00030 -0.00030 1.37909 D166 -0.76636 -0.00001 0.00000 0.00037 0.00037 -0.76598 D167 -2.24882 0.00000 0.00000 0.00005 0.00005 -2.24878 D168 0.87227 -0.00002 0.00000 0.00036 0.00036 0.87263 D169 1.55337 0.00000 0.00000 -0.00011 -0.00011 1.55327 D170 0.07090 0.00001 0.00000 -0.00043 -0.00043 0.07047 D171 -3.09119 -0.00001 0.00000 -0.00011 -0.00011 -3.09130 D172 -2.02372 -0.00003 0.00000 0.00188 0.00188 -2.02184 D173 2.77700 -0.00002 0.00000 0.00155 0.00155 2.77855 D174 -0.38510 -0.00003 0.00000 0.00187 0.00187 -0.38323 D175 0.25955 -0.00001 0.00000 -0.00003 -0.00003 0.25953 D176 1.74169 -0.00002 0.00000 0.00064 0.00064 1.74233 D177 -1.37939 -0.00001 0.00000 0.00031 0.00031 -1.37908 D178 0.76652 0.00001 0.00000 -0.00054 -0.00054 0.76599 D179 2.24866 0.00000 0.00000 0.00013 0.00013 2.24880 D180 -0.87241 0.00002 0.00000 -0.00020 -0.00020 -0.87262 D181 -1.55315 0.00000 0.00000 -0.00010 -0.00010 -1.55325 D182 -0.07101 -0.00001 0.00000 0.00057 0.00057 -0.07044 D183 3.09109 0.00001 0.00000 0.00024 0.00024 3.09133 D184 2.02392 0.00003 0.00000 -0.00206 -0.00206 2.02186 D185 -2.77712 0.00002 0.00000 -0.00140 -0.00140 -2.77852 D186 0.38498 0.00003 0.00000 -0.00173 -0.00173 0.38325 D187 0.11982 0.00002 0.00000 -0.00024 -0.00024 0.11957 D188 -1.08838 0.00002 0.00000 0.00040 0.00040 -1.08798 D189 1.09011 -0.00001 0.00000 0.00016 0.00016 1.09027 D190 -0.11810 -0.00001 0.00000 0.00081 0.00081 -0.11729 D191 -2.03323 0.00000 0.00000 -0.00012 -0.00012 -2.03334 D192 3.04175 0.00000 0.00000 0.00053 0.00053 3.04228 D193 -0.11954 -0.00002 0.00000 -0.00004 -0.00004 -0.11958 D194 1.08844 -0.00002 0.00000 -0.00045 -0.00045 1.08799 D195 -1.08984 0.00001 0.00000 -0.00044 -0.00044 -1.09029 D196 0.11814 0.00001 0.00000 -0.00086 -0.00086 0.11728 D197 2.03348 0.00000 0.00000 -0.00015 -0.00015 2.03333 D198 -3.04172 0.00000 0.00000 -0.00057 -0.00057 -3.04229 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.002595 0.001800 NO RMS Displacement 0.000448 0.001200 YES Predicted change in Energy= 1.503851D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.302436 -0.698212 0.650358 2 6 0 -1.376208 -1.362595 -0.109732 3 6 0 -1.375624 1.362984 -0.110373 4 6 0 -2.302137 0.699357 0.650030 5 6 0 -0.942948 -0.779624 -1.443613 6 1 0 0.009427 -1.178344 -1.756976 7 1 0 -1.670494 -1.124246 -2.170693 8 6 0 -0.942619 0.779203 -1.443981 9 1 0 0.009922 1.177378 -1.757536 10 1 0 -1.670024 1.123790 -2.171218 11 1 0 -1.245755 2.422961 0.003670 12 1 0 -1.246784 -2.422572 0.004816 13 6 0 0.380753 0.686699 1.141931 14 6 0 0.380464 -0.686448 1.142262 15 6 0 1.434076 1.144191 0.206064 16 6 0 1.433578 -1.144833 0.206596 17 8 0 1.964070 -0.000574 -0.390680 18 8 0 1.813845 2.238661 -0.071053 19 8 0 1.812867 -2.239598 -0.070017 20 1 0 0.069967 1.320847 1.936856 21 1 0 0.069423 -1.320078 1.937500 22 1 0 -2.858009 -1.224351 1.402797 23 1 0 -2.857481 1.226086 1.402226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370050 0.000000 3 C 2.384579 2.725579 0.000000 4 C 1.397568 2.384581 1.370051 0.000000 5 C 2.497909 1.518818 2.560372 2.901400 0.000000 6 H 3.372016 2.160404 3.329867 3.829199 1.078977 7 H 2.922187 2.095465 3.243174 3.417745 1.084773 8 C 2.901398 2.560375 1.518816 2.497908 1.558827 9 H 3.829202 3.329877 2.160402 3.372017 2.199173 10 H 3.417736 3.243171 2.095463 2.922183 2.163569 11 H 3.358049 3.789500 1.073975 2.122389 3.527445 12 H 2.122391 1.073976 3.789499 3.358051 2.211231 13 C 3.059269 2.975429 2.260639 2.727641 3.253817 14 C 2.727647 2.260655 2.975418 3.059263 2.906346 15 C 4.189674 3.779074 2.835916 3.788703 3.474585 16 C 3.788693 2.835909 3.779052 4.189658 2.916237 17 O 4.446743 3.618216 3.618207 4.446740 3.188469 18 O 5.107781 4.811131 3.307729 4.453170 4.312061 19 O 4.453148 3.307705 4.811102 5.107757 3.407756 20 H 3.370456 3.671621 2.506523 2.769305 4.106768 21 H 2.769327 2.506555 3.671617 3.370459 3.570562 22 H 1.073149 2.121930 3.343867 2.139230 3.459378 23 H 2.139229 3.343868 2.121932 1.073149 3.973300 6 7 8 9 10 6 H 0.000000 7 H 1.730960 0.000000 8 C 2.199170 2.163569 0.000000 9 H 2.355722 2.879578 1.078978 0.000000 10 H 2.879578 2.248036 1.084773 1.730960 0.000000 11 H 4.200566 4.182216 2.211226 2.496007 2.568655 12 H 2.496013 2.568661 3.527449 4.200576 4.182217 13 C 3.466978 4.296582 2.906340 2.963983 3.920930 14 C 2.963986 3.920939 3.253818 3.466984 4.296581 15 C 3.358173 4.520302 2.916254 2.425911 3.909900 16 C 2.425891 3.909883 3.474569 3.358166 4.520287 17 O 2.659800 4.200136 3.188469 2.659805 4.200137 18 O 4.215945 5.278092 3.407791 2.687878 4.217935 19 O 2.687841 4.217896 4.312034 4.215929 5.278063 20 H 4.460271 5.087204 3.570541 3.697665 4.465722 21 H 3.697681 4.465749 4.106778 4.460283 5.087213 22 H 4.267139 3.766967 3.973298 4.897044 4.438317 23 H 4.897040 4.438327 3.459378 4.267138 3.766965 11 12 13 14 15 11 H 0.000000 12 H 4.845533 0.000000 13 C 2.637380 3.689102 0.000000 14 C 3.689093 2.637393 1.373148 0.000000 15 C 2.976191 4.466465 1.481431 2.310369 0.000000 16 C 4.466448 2.976184 2.310369 1.481431 2.289025 17 O 4.041288 4.041295 2.308275 2.308276 1.395523 18 O 3.066057 5.576764 2.435912 3.476058 1.191168 19 O 5.576743 3.066030 3.476059 2.435913 3.416100 20 H 2.585148 4.413592 1.063314 2.181060 2.210801 21 H 4.413585 2.585181 2.181058 1.063314 3.306474 22 H 4.226086 2.446657 3.769582 3.293163 5.046202 23 H 2.446657 4.226086 3.293152 3.769570 4.455892 16 17 18 19 20 16 C 0.000000 17 O 1.395524 0.000000 18 O 3.416098 2.266915 0.000000 19 O 1.191170 2.266918 4.478260 0.000000 20 H 3.306480 3.278902 2.813395 4.443198 0.000000 21 H 2.210805 3.278902 4.443188 2.813403 2.640925 22 H 4.455888 5.288349 5.999242 5.001699 3.916159 23 H 5.046184 5.288342 5.001714 5.999218 2.977375 21 22 23 21 H 0.000000 22 H 2.977404 0.000000 23 H 3.916151 2.450437 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 -2.297698 0.698754 -0.654478 2 6 0 -1.372455 1.362777 0.107123 3 6 0 -1.372416 -1.362802 0.107138 4 6 0 -2.297678 -0.698815 -0.654472 5 6 0 -0.941269 0.779413 1.441505 6 1 0 0.010724 1.177871 1.756357 7 1 0 -1.669813 1.124014 2.167595 8 6 0 -0.941251 -0.779414 1.441514 9 1 0 0.010748 -1.177851 1.756376 10 1 0 -1.669792 -1.124022 2.167604 11 1 0 -1.242591 -2.422778 -0.006958 12 1 0 -1.242651 2.422755 -0.006991 13 6 0 0.385933 -0.686580 -1.142431 14 6 0 0.385918 0.686567 -1.142446 15 6 0 1.437790 -1.144498 -0.205124 16 6 0 1.437749 1.144527 -0.205130 17 8 0 1.967136 0.000025 0.392660 18 8 0 1.816934 -2.239107 0.072298 19 8 0 1.816850 2.239152 0.072291 20 1 0 0.076188 -1.320483 -1.937957 21 1 0 0.076172 1.320442 -1.937994 22 1 0 -2.852061 1.225177 -1.407611 23 1 0 -2.852023 -1.225260 -1.407603 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022446 0.9009723 0.6866441 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3012983438 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) 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. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.603591252 A.U. after 10 cycles Convg = 0.7594D-08 -V/T = 2.0019 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 -0.000003345 -0.000001081 0.000006148 2 6 0.000014900 0.000001995 0.000011322 3 6 0.000013427 -0.000000157 0.000011406 4 6 -0.000003140 0.000000210 0.000005276 5 6 0.000000766 -0.000000948 0.000000429 6 1 0.000000698 -0.000000106 0.000000355 7 1 0.000000258 -0.000000598 0.000000267 8 6 0.000001068 0.000000889 0.000000078 9 1 0.000000472 -0.000000813 0.000000530 10 1 0.000000145 0.000000602 0.000000189 11 1 -0.000004430 0.000002656 -0.000003694 12 1 -0.000004846 -0.000002349 -0.000004136 13 6 -0.000010147 0.000005052 -0.000011083 14 6 -0.000009694 -0.000004524 -0.000012183 15 6 0.000007273 0.000000292 0.000001232 16 6 0.000009973 -0.000002227 0.000002925 17 8 -0.000003465 -0.000000859 0.000000460 18 8 -0.000001076 -0.000000493 -0.000000897 19 8 -0.000001837 0.000003051 -0.000000638 20 1 -0.000000060 0.000000036 -0.000001052 21 1 -0.000001445 -0.000000826 -0.000002431 22 1 -0.000002663 0.000000114 -0.000002067 23 1 -0.000002829 0.000000080 -0.000002436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014900 RMS 0.000004801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004395 RMS 0.000000984 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 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02252 0.00015 0.00162 0.00232 0.00329 Eigenvalues --- 0.00435 0.00479 0.00728 0.00786 0.00860 Eigenvalues --- 0.00898 0.01057 0.01146 0.01344 0.01377 Eigenvalues --- 0.01537 0.01752 0.01787 0.02295 0.02367 Eigenvalues --- 0.02450 0.02682 0.02748 0.03460 0.03583 Eigenvalues --- 0.03784 0.03902 0.04129 0.04355 0.04435 Eigenvalues --- 0.04785 0.05182 0.05430 0.06166 0.06687 Eigenvalues --- 0.07514 0.07672 0.07754 0.10319 0.11265 Eigenvalues --- 0.11322 0.13388 0.14392 0.16551 0.21681 Eigenvalues --- 0.22035 0.23136 0.23778 0.27913 0.29042 Eigenvalues --- 0.29231 0.30378 0.30963 0.31243 0.31326 Eigenvalues --- 0.35177 0.36677 0.37105 0.39721 0.39842 Eigenvalues --- 0.48174 0.81757 0.83319 Eigenvectors required to have negative eigenvalues: R8 R14 R32 R31 R9 1 0.34155 0.34023 0.23432 0.23256 0.18002 R15 R16 R10 R3 R17 1 0.17827 0.17673 0.17428 0.14331 0.14283 RFO step: Lambda0=5.321948006D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004517 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58902 0.00000 0.00000 -0.00003 -0.00003 2.58899 R2 2.64102 0.00000 0.00000 0.00004 0.00004 2.64106 R3 5.15451 0.00000 0.00000 0.00011 0.00011 5.15461 R4 5.23327 0.00000 0.00000 -0.00013 -0.00013 5.23314 R5 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R6 2.87015 0.00000 0.00000 0.00001 0.00001 2.87016 R7 2.02952 0.00000 0.00000 0.00001 0.00001 2.02953 R8 4.27202 0.00000 0.00000 0.00011 0.00011 4.27213 R9 5.35909 0.00000 0.00000 0.00026 0.00026 5.35935 R10 4.73670 0.00000 0.00000 -0.00011 -0.00011 4.73659 R11 2.58902 0.00000 0.00000 -0.00003 -0.00003 2.58899 R12 2.87015 0.00000 0.00000 0.00001 0.00001 2.87016 R13 2.02952 0.00000 0.00000 0.00001 0.00001 2.02953 R14 4.27199 0.00000 0.00000 0.00018 0.00018 4.27217 R15 5.35910 0.00000 0.00000 0.00032 0.00032 5.35942 R16 4.73664 0.00000 0.00000 -0.00005 -0.00005 4.73659 R17 5.15449 0.00000 0.00000 0.00016 0.00016 5.15466 R18 5.23323 0.00000 0.00000 -0.00002 -0.00002 5.23321 R19 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R20 2.03897 0.00000 0.00000 0.00000 0.00000 2.03897 R21 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R22 2.94576 0.00000 0.00000 0.00000 0.00000 2.94575 R23 4.58427 0.00000 0.00000 -0.00006 -0.00006 4.58421 R24 5.02629 0.00000 0.00000 -0.00007 -0.00007 5.02622 R25 5.07928 0.00000 0.00000 0.00009 0.00009 5.07938 R26 2.03897 0.00000 0.00000 0.00000 0.00000 2.03897 R27 2.04992 0.00000 0.00000 0.00000 0.00000 2.04993 R28 4.58431 0.00000 0.00000 -0.00009 -0.00009 4.58422 R29 5.02630 0.00000 0.00000 0.00015 0.00015 5.02645 R30 5.07935 0.00000 0.00000 -0.00012 -0.00012 5.07923 R31 4.98393 0.00000 0.00000 0.00033 0.00033 4.98426 R32 4.98395 0.00000 0.00000 0.00027 0.00027 4.98422 R33 2.59487 0.00000 0.00000 -0.00003 -0.00003 2.59484 R34 2.79950 0.00000 0.00000 0.00002 0.00002 2.79951 R35 2.00937 0.00000 0.00000 -0.00001 -0.00001 2.00937 R36 2.79950 0.00000 0.00000 0.00002 0.00002 2.79951 R37 2.00937 0.00000 0.00000 -0.00001 -0.00001 2.00937 R38 2.63716 0.00000 0.00000 0.00000 0.00000 2.63715 R39 2.25098 0.00000 0.00000 0.00000 0.00000 2.25098 R40 2.63716 0.00000 0.00000 -0.00001 -0.00001 2.63715 R41 2.25098 0.00000 0.00000 -0.00001 -0.00001 2.25098 A1 2.07677 0.00000 0.00000 0.00001 0.00001 2.07678 A2 2.09582 0.00000 0.00000 0.00001 0.00001 2.09583 A3 1.56632 0.00000 0.00000 0.00000 0.00000 1.56632 A4 1.79721 0.00000 0.00000 0.00001 0.00001 1.79721 A5 2.08352 0.00000 0.00000 0.00000 0.00000 2.08352 A6 1.96587 0.00000 0.00000 0.00007 0.00007 1.96595 A7 1.57822 0.00000 0.00000 0.00007 0.00007 1.57829 A8 2.08743 0.00000 0.00000 0.00002 0.00002 2.08745 A9 2.09545 0.00000 0.00000 -0.00001 -0.00001 2.09544 A10 2.17816 0.00000 0.00000 -0.00001 -0.00001 2.17815 A11 2.02431 0.00000 0.00000 -0.00002 -0.00002 2.02428 A12 1.72128 0.00000 0.00000 -0.00008 -0.00008 1.72120 A13 1.35498 0.00000 0.00000 -0.00004 -0.00004 1.35494 A14 2.14870 0.00000 0.00000 -0.00007 -0.00007 2.14863 A15 1.51526 0.00000 0.00000 0.00007 0.00007 1.51532 A16 1.43046 0.00000 0.00000 0.00010 0.00010 1.43056 A17 0.84486 0.00000 0.00000 -0.00002 -0.00002 0.84484 A18 2.08743 0.00000 0.00000 0.00002 0.00002 2.08745 A19 2.09544 0.00000 0.00000 -0.00001 -0.00001 2.09544 A20 2.17817 0.00000 0.00000 -0.00003 -0.00003 2.17814 A21 2.02430 0.00000 0.00000 -0.00002 -0.00002 2.02429 A22 1.72129 0.00000 0.00000 -0.00010 -0.00010 1.72119 A23 1.35499 0.00000 0.00000 -0.00008 -0.00008 1.35491 A24 2.14871 0.00000 0.00000 -0.00010 -0.00010 2.14861 A25 1.51526 0.00000 0.00000 0.00010 0.00010 1.51536 A26 1.43046 0.00000 0.00000 0.00008 0.00008 1.43054 A27 0.84486 0.00000 0.00000 -0.00003 -0.00003 0.84483 A28 2.07677 0.00000 0.00000 0.00001 0.00001 2.07678 A29 1.56632 0.00000 0.00000 -0.00002 -0.00002 1.56631 A30 1.79722 0.00000 0.00000 0.00000 0.00000 1.79722 A31 2.08352 0.00000 0.00000 0.00000 0.00000 2.08352 A32 2.09582 0.00000 0.00000 0.00001 0.00001 2.09583 A33 1.96587 0.00000 0.00000 0.00009 0.00009 1.96596 A34 1.57821 0.00000 0.00000 0.00010 0.00010 1.57831 A35 1.94444 0.00000 0.00000 0.00000 0.00000 1.94444 A36 1.84979 0.00000 0.00000 0.00000 0.00000 1.84978 A37 1.96503 0.00000 0.00000 0.00001 0.00001 1.96504 A38 1.85452 0.00000 0.00000 -0.00001 -0.00001 1.85452 A39 1.94903 0.00000 0.00000 -0.00001 -0.00001 1.94903 A40 1.89407 0.00000 0.00000 0.00001 0.00001 1.89408 A41 1.85250 0.00000 0.00000 0.00010 0.00010 1.85260 A42 1.91329 0.00000 0.00000 0.00011 0.00011 1.91340 A43 2.16019 0.00000 0.00000 0.00007 0.00007 2.16027 A44 0.87546 0.00000 0.00000 0.00000 0.00000 0.87545 A45 1.96503 0.00000 0.00000 0.00001 0.00001 1.96504 A46 1.94444 0.00000 0.00000 -0.00001 -0.00001 1.94444 A47 1.84979 0.00000 0.00000 0.00000 0.00000 1.84979 A48 1.94904 0.00000 0.00000 -0.00001 -0.00001 1.94903 A49 1.89407 0.00000 0.00000 0.00001 0.00001 1.89408 A50 1.85452 0.00000 0.00000 -0.00001 -0.00001 1.85452 A51 1.85250 0.00000 0.00000 0.00009 0.00009 1.85259 A52 1.91328 0.00000 0.00000 0.00005 0.00005 1.91333 A53 2.16019 0.00000 0.00000 0.00010 0.00010 2.16029 A54 0.87545 0.00000 0.00000 0.00000 0.00000 0.87545 A55 1.87457 0.00000 0.00000 0.00000 0.00000 1.87457 A56 0.81278 0.00000 0.00000 -0.00005 -0.00005 0.81273 A57 1.57527 0.00000 0.00000 -0.00001 -0.00001 1.57527 A58 2.19444 0.00000 0.00000 0.00004 0.00004 2.19448 A59 2.28936 0.00000 0.00000 -0.00003 -0.00003 2.28932 A60 1.53333 0.00000 0.00000 0.00008 0.00008 1.53341 A61 1.31789 0.00000 0.00000 -0.00010 -0.00010 1.31779 A62 1.88506 0.00000 0.00000 0.00000 0.00000 1.88506 A63 2.20949 0.00000 0.00000 0.00002 0.00002 2.20951 A64 2.08969 0.00000 0.00000 0.00001 0.00001 2.08970 A65 0.81278 0.00000 0.00000 -0.00004 -0.00004 0.81274 A66 1.57527 0.00000 0.00000 0.00002 0.00002 1.57529 A67 2.19442 0.00000 0.00000 0.00005 0.00005 2.19447 A68 1.87457 0.00000 0.00000 0.00000 0.00000 1.87457 A69 2.28935 0.00000 0.00000 -0.00003 -0.00003 2.28933 A70 1.53332 0.00000 0.00000 0.00005 0.00005 1.53337 A71 1.31791 0.00000 0.00000 -0.00008 -0.00008 1.31783 A72 1.88506 0.00000 0.00000 0.00000 0.00000 1.88507 A73 2.20948 0.00000 0.00000 0.00003 0.00003 2.20951 A74 2.08969 0.00000 0.00000 0.00000 0.00000 2.08969 A75 0.83253 0.00000 0.00000 -0.00003 -0.00003 0.83250 A76 1.97343 0.00000 0.00000 0.00005 0.00005 1.97348 A77 1.79161 0.00000 0.00000 -0.00001 -0.00001 1.79160 A78 1.66911 0.00000 0.00000 -0.00006 -0.00006 1.66905 A79 1.86172 0.00000 0.00000 0.00000 0.00000 1.86172 A80 2.28816 0.00000 0.00000 0.00000 0.00000 2.28816 A81 2.13312 0.00000 0.00000 0.00000 0.00000 2.13313 A82 0.83254 0.00000 0.00000 -0.00003 -0.00003 0.83251 A83 1.97345 0.00000 0.00000 0.00000 0.00000 1.97345 A84 1.79159 0.00000 0.00000 0.00002 0.00002 1.79161 A85 1.66913 0.00000 0.00000 -0.00008 -0.00008 1.66905 A86 1.86172 0.00000 0.00000 -0.00001 -0.00001 1.86172 A87 2.28816 0.00000 0.00000 0.00000 0.00000 2.28816 A88 2.13312 0.00000 0.00000 0.00001 0.00001 2.13313 A89 0.91752 0.00000 0.00000 -0.00001 -0.00001 0.91751 A90 1.87948 0.00000 0.00000 -0.00007 -0.00007 1.87940 A91 1.87946 0.00000 0.00000 -0.00002 -0.00002 1.87944 A92 1.92328 0.00000 0.00000 0.00000 0.00000 1.92328 D1 -0.60972 0.00000 0.00000 0.00008 0.00008 -0.60964 D2 2.95701 0.00000 0.00000 0.00011 0.00011 2.95712 D3 1.05612 0.00000 0.00000 0.00003 0.00003 1.05615 D4 2.78124 0.00000 0.00000 -0.00001 -0.00001 2.78123 D5 0.06478 0.00000 0.00000 0.00002 0.00002 0.06480 D6 -1.83611 0.00000 0.00000 -0.00006 -0.00006 -1.83617 D7 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D8 -0.86855 0.00000 0.00000 0.00000 0.00000 -0.86855 D9 -1.18434 0.00000 0.00000 0.00002 0.00002 -1.18432 D10 -2.89400 0.00000 0.00000 -0.00009 -0.00009 -2.89410 D11 0.86856 0.00000 0.00000 0.00001 0.00001 0.86857 D12 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D13 -0.31579 0.00000 0.00000 0.00003 0.00003 -0.31576 D14 -2.02545 0.00000 0.00000 -0.00009 -0.00009 -2.02554 D15 1.18435 0.00000 0.00000 0.00001 0.00001 1.18436 D16 0.31580 0.00000 0.00000 0.00001 0.00001 0.31580 D17 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 D18 -1.70966 0.00000 0.00000 -0.00009 -0.00009 -1.70975 D19 2.89401 0.00000 0.00000 0.00010 0.00010 2.89411 D20 2.02546 0.00000 0.00000 0.00010 0.00010 2.02555 D21 1.70966 0.00000 0.00000 0.00012 0.00012 1.70978 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.69581 0.00000 0.00000 0.00001 0.00001 -2.69580 D24 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D25 -1.96495 0.00000 0.00000 -0.00006 -0.00006 -1.96501 D26 1.45842 0.00000 0.00000 -0.00001 -0.00001 1.45841 D27 -2.12897 0.00000 0.00000 -0.00004 -0.00004 -2.12901 D28 2.18928 0.00000 0.00000 -0.00008 -0.00008 2.18920 D29 2.77862 0.00000 0.00000 -0.00009 -0.00009 2.77854 D30 -1.49471 0.00000 0.00000 -0.00010 -0.00010 -1.49481 D31 0.57341 0.00000 0.00000 -0.00009 -0.00009 0.57333 D32 -0.77134 0.00000 0.00000 -0.00012 -0.00012 -0.77145 D33 1.23852 0.00000 0.00000 -0.00013 -0.00013 1.23839 D34 -2.97655 0.00000 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0.00008 -1.43995 D127 -0.86639 0.00000 0.00000 0.00008 0.00008 -0.86631 D128 -1.81871 0.00000 0.00000 0.00006 0.00006 -1.81865 D129 2.78087 0.00000 0.00000 0.00008 0.00008 2.78095 D130 -2.92868 0.00000 0.00000 0.00008 0.00008 -2.92860 D131 2.40218 0.00000 0.00000 0.00006 0.00006 2.40224 D132 -0.49064 0.00000 0.00000 -0.00003 -0.00003 -0.49068 D133 -0.08451 0.00000 0.00000 -0.00005 -0.00005 -0.08456 D134 0.91048 0.00000 0.00000 -0.00007 -0.00007 0.91042 D135 0.27133 0.00000 0.00000 -0.00009 -0.00009 0.27124 D136 2.97180 0.00000 0.00000 0.00003 0.00003 2.97183 D137 2.33265 0.00000 0.00000 0.00001 0.00001 2.33266 D138 -0.43797 0.00000 0.00000 0.00004 0.00004 -0.43792 D139 0.00000 0.00000 0.00000 0.00003 0.00003 0.00004 D140 -0.00897 0.00000 0.00000 0.00005 0.00005 -0.00892 D141 1.79587 0.00000 0.00000 0.00011 0.00011 1.79598 D142 -1.81734 0.00000 0.00000 0.00018 0.00018 -1.81716 D143 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D144 0.43797 0.00000 0.00000 0.00000 0.00000 0.43797 D145 0.42900 0.00000 0.00000 0.00001 0.00001 0.42901 D146 2.23384 0.00000 0.00000 0.00008 0.00008 2.23391 D147 -1.37937 0.00000 0.00000 0.00014 0.00014 -1.37923 D148 -0.42899 0.00000 0.00000 0.00006 0.00006 -0.42893 D149 0.00898 0.00000 0.00000 0.00005 0.00005 0.00903 D150 0.00001 0.00000 0.00000 0.00007 0.00007 0.00007 D151 1.80484 0.00000 0.00000 0.00013 0.00013 1.80497 D152 -1.80837 0.00000 0.00000 0.00020 0.00020 -1.80817 D153 -2.23385 0.00000 0.00000 -0.00003 -0.00003 -2.23388 D154 -1.79588 0.00000 0.00000 -0.00004 -0.00004 -1.79593 D155 -1.80485 0.00000 0.00000 -0.00003 -0.00003 -1.80488 D156 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D157 2.66996 0.00000 0.00000 0.00010 0.00010 2.67006 D158 1.37936 0.00000 0.00000 -0.00010 -0.00010 1.37926 D159 1.81733 0.00000 0.00000 -0.00011 -0.00011 1.81721 D160 1.80836 0.00000 0.00000 -0.00010 -0.00010 1.80825 D161 -2.66999 0.00000 0.00000 -0.00004 -0.00004 -2.67003 D162 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D163 -0.25952 0.00000 0.00000 0.00003 0.00003 -0.25949 D164 -1.74232 0.00000 0.00000 -0.00005 -0.00005 -1.74236 D165 1.37909 0.00000 0.00000 -0.00005 -0.00005 1.37904 D166 -0.76598 0.00000 0.00000 0.00005 0.00005 -0.76593 D167 -2.24878 0.00000 0.00000 -0.00003 -0.00003 -2.24881 D168 0.87263 0.00000 0.00000 -0.00003 -0.00003 0.87260 D169 1.55327 0.00000 0.00000 0.00005 0.00005 1.55331 D170 0.07047 0.00000 0.00000 -0.00003 -0.00003 0.07044 D171 -3.09130 0.00000 0.00000 -0.00003 -0.00003 -3.09134 D172 -2.02184 0.00000 0.00000 0.00012 0.00012 -2.02172 D173 2.77855 0.00000 0.00000 0.00004 0.00004 2.77859 D174 -0.38323 0.00000 0.00000 0.00004 0.00004 -0.38319 D175 0.25953 0.00000 0.00000 0.00006 0.00006 0.25959 D176 1.74233 0.00000 0.00000 0.00003 0.00003 1.74237 D177 -1.37908 0.00000 0.00000 0.00004 0.00004 -1.37904 D178 0.76599 0.00000 0.00000 0.00000 0.00000 0.76599 D179 2.24880 0.00000 0.00000 -0.00003 -0.00003 2.24876 D180 -0.87262 0.00000 0.00000 -0.00002 -0.00002 -0.87264 D181 -1.55325 0.00000 0.00000 0.00001 0.00001 -1.55325 D182 -0.07044 0.00000 0.00000 -0.00003 -0.00003 -0.07047 D183 3.09133 0.00000 0.00000 -0.00002 -0.00002 3.09131 D184 2.02186 0.00000 0.00000 -0.00006 -0.00006 2.02180 D185 -2.77852 0.00000 0.00000 -0.00009 -0.00009 -2.77861 D186 0.38325 0.00000 0.00000 -0.00009 -0.00009 0.38317 D187 0.11957 0.00000 0.00000 0.00003 0.00003 0.11960 D188 -1.08798 0.00000 0.00000 0.00005 0.00005 -1.08793 D189 1.09027 0.00000 0.00000 0.00000 0.00000 1.09027 D190 -0.11729 0.00000 0.00000 0.00002 0.00002 -0.11727 D191 -2.03334 0.00000 0.00000 0.00000 0.00000 -2.03335 D192 3.04228 0.00000 0.00000 0.00002 0.00002 3.04230 D193 -0.11958 0.00000 0.00000 0.00006 0.00006 -0.11952 D194 1.08799 0.00000 0.00000 -0.00004 -0.00004 1.08795 D195 -1.09029 0.00000 0.00000 0.00010 0.00010 -1.09019 D196 0.11728 0.00000 0.00000 0.00001 0.00001 0.11728 D197 2.03333 0.00000 0.00000 0.00009 0.00009 2.03342 D198 -3.04229 0.00000 0.00000 0.00000 0.00000 -3.04229 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000320 0.001800 YES RMS Displacement 0.000045 0.001200 YES Predicted change in Energy=-2.065548D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3701 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3976 -DE/DX = 0.0 ! ! R3 R(1,14) 2.7276 -DE/DX = 0.0 ! ! R4 R(1,21) 2.7693 -DE/DX = 0.0 ! ! R5 R(1,22) 1.0731 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5188 -DE/DX = 0.0 ! ! R7 R(2,12) 1.074 -DE/DX = 0.0 ! ! R8 R(2,14) 2.2607 -DE/DX = 0.0 ! ! R9 R(2,16) 2.8359 -DE/DX = 0.0 ! ! R10 R(2,21) 2.5066 -DE/DX = 0.0 ! ! R11 R(3,4) 1.3701 -DE/DX = 0.0 ! ! R12 R(3,8) 1.5188 -DE/DX = 0.0 ! ! R13 R(3,11) 1.074 -DE/DX = 0.0 ! ! R14 R(3,13) 2.2606 -DE/DX = 0.0 ! ! R15 R(3,15) 2.8359 -DE/DX = 0.0 ! ! R16 R(3,20) 2.5065 -DE/DX = 0.0 ! ! R17 R(4,13) 2.7276 -DE/DX = 0.0 ! ! R18 R(4,20) 2.7693 -DE/DX = 0.0 ! ! R19 R(4,23) 1.0731 -DE/DX = 0.0 ! ! R20 R(5,6) 1.079 -DE/DX = 0.0 ! ! R21 R(5,7) 1.0848 -DE/DX = 0.0 ! ! R22 R(5,8) 1.5588 -DE/DX = 0.0 ! ! R23 R(6,16) 2.4259 -DE/DX = 0.0 ! ! R24 R(6,17) 2.6598 -DE/DX = 0.0 ! ! R25 R(6,19) 2.6878 -DE/DX = 0.0 ! ! R26 R(8,9) 1.079 -DE/DX = 0.0 ! ! R27 R(8,10) 1.0848 -DE/DX = 0.0 ! ! R28 R(9,15) 2.4259 -DE/DX = 0.0 ! ! R29 R(9,17) 2.6598 -DE/DX = 0.0 ! ! R30 R(9,18) 2.6879 -DE/DX = 0.0 ! ! R31 R(11,13) 2.6374 -DE/DX = 0.0 ! ! R32 R(12,14) 2.6374 -DE/DX = 0.0 ! ! R33 R(13,14) 1.3731 -DE/DX = 0.0 ! ! R34 R(13,15) 1.4814 -DE/DX = 0.0 ! ! R35 R(13,20) 1.0633 -DE/DX = 0.0 ! ! R36 R(14,16) 1.4814 -DE/DX = 0.0 ! ! R37 R(14,21) 1.0633 -DE/DX = 0.0 ! ! R38 R(15,17) 1.3955 -DE/DX = 0.0 ! ! R39 R(15,18) 1.1912 -DE/DX = 0.0 ! ! R40 R(16,17) 1.3955 -DE/DX = 0.0 ! ! R41 R(16,19) 1.1912 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.9901 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.0817 -DE/DX = 0.0 ! ! A3 A(4,1,14) 89.7433 -DE/DX = 0.0 ! ! A4 A(4,1,21) 102.9723 -DE/DX = 0.0 ! ! A5 A(4,1,22) 119.3768 -DE/DX = 0.0 ! ! A6 A(14,1,22) 112.6362 -DE/DX = 0.0 ! ! A7 A(21,1,22) 90.4252 -DE/DX = 0.0 ! ! A8 A(1,2,5) 119.6009 -DE/DX = 0.0 ! ! A9 A(1,2,12) 120.0603 -DE/DX = 0.0 ! ! A10 A(1,2,16) 124.7995 -DE/DX = 0.0 ! ! A11 A(5,2,12) 115.9842 -DE/DX = 0.0 ! ! A12 A(5,2,14) 98.6221 -DE/DX = 0.0 ! ! A13 A(5,2,16) 77.6346 -DE/DX = 0.0 ! ! A14 A(5,2,21) 123.1114 -DE/DX = 0.0 ! ! A15 A(12,2,16) 86.8179 -DE/DX = 0.0 ! ! A16 A(12,2,21) 81.9594 -DE/DX = 0.0 ! ! A17 A(16,2,21) 48.4071 -DE/DX = 0.0 ! ! A18 A(4,3,8) 119.601 -DE/DX = 0.0 ! ! A19 A(4,3,11) 120.0601 -DE/DX = 0.0 ! ! A20 A(4,3,15) 124.7997 -DE/DX = 0.0 ! ! A21 A(8,3,11) 115.984 -DE/DX = 0.0 ! ! A22 A(8,3,13) 98.6224 -DE/DX = 0.0 ! ! A23 A(8,3,15) 77.6351 -DE/DX = 0.0 ! ! A24 A(8,3,20) 123.112 -DE/DX = 0.0 ! ! A25 A(11,3,15) 86.8179 -DE/DX = 0.0 ! ! A26 A(11,3,20) 81.9592 -DE/DX = 0.0 ! ! A27 A(15,3,20) 48.4071 -DE/DX = 0.0 ! ! A28 A(1,4,3) 118.9899 -DE/DX = 0.0 ! ! A29 A(1,4,13) 89.7438 -DE/DX = 0.0 ! ! A30 A(1,4,20) 102.9732 -DE/DX = 0.0 ! ! A31 A(1,4,23) 119.3768 -DE/DX = 0.0 ! ! A32 A(3,4,23) 120.0819 -DE/DX = 0.0 ! ! A33 A(13,4,23) 112.6359 -DE/DX = 0.0 ! ! A34 A(20,4,23) 90.4248 -DE/DX = 0.0 ! ! A35 A(2,5,6) 111.4084 -DE/DX = 0.0 ! ! A36 A(2,5,7) 105.9849 -DE/DX = 0.0 ! ! A37 A(2,5,8) 112.5878 -DE/DX = 0.0 ! ! A38 A(6,5,7) 106.2563 -DE/DX = 0.0 ! ! A39 A(6,5,8) 111.6713 -DE/DX = 0.0 ! ! A40 A(7,5,8) 108.5223 -DE/DX = 0.0 ! ! A41 A(5,6,16) 106.1407 -DE/DX = 0.0 ! ! A42 A(5,6,17) 109.6234 -DE/DX = 0.0 ! ! A43 A(5,6,19) 123.77 -DE/DX = 0.0 ! ! A44 A(17,6,19) 50.16 -DE/DX = 0.0 ! ! A45 A(3,8,5) 112.5878 -DE/DX = 0.0 ! ! A46 A(3,8,9) 111.4083 -DE/DX = 0.0 ! ! A47 A(3,8,10) 105.9849 -DE/DX = 0.0 ! ! A48 A(5,8,9) 111.6715 -DE/DX = 0.0 ! ! A49 A(5,8,10) 108.5223 -DE/DX = 0.0 ! ! A50 A(9,8,10) 106.2563 -DE/DX = 0.0 ! ! A51 A(8,9,15) 106.1406 -DE/DX = 0.0 ! ! A52 A(8,9,17) 109.623 -DE/DX = 0.0 ! ! A53 A(8,9,18) 123.7699 -DE/DX = 0.0 ! ! A54 A(17,9,18) 50.1595 -DE/DX = 0.0 ! ! A55 A(3,13,14) 107.4051 -DE/DX = 0.0 ! ! A56 A(4,13,11) 46.5688 -DE/DX = 0.0 ! ! A57 A(4,13,14) 90.2565 -DE/DX = 0.0 ! ! A58 A(4,13,15) 125.7319 -DE/DX = 0.0 ! ! A59 A(11,13,14) 131.1705 -DE/DX = 0.0 ! ! A60 A(11,13,15) 87.8534 -DE/DX = 0.0 ! ! A61 A(11,13,20) 75.5094 -DE/DX = 0.0 ! ! A62 A(14,13,15) 108.0062 -DE/DX = 0.0 ! ! A63 A(14,13,20) 126.5944 -DE/DX = 0.0 ! ! A64 A(15,13,20) 119.7304 -DE/DX = 0.0 ! ! A65 A(1,14,12) 46.5687 -DE/DX = 0.0 ! ! A66 A(1,14,13) 90.2565 -DE/DX = 0.0 ! ! A67 A(1,14,16) 125.7308 -DE/DX = 0.0 ! ! A68 A(2,14,13) 107.405 -DE/DX = 0.0 ! ! A69 A(12,14,13) 131.1703 -DE/DX = 0.0 ! ! A70 A(12,14,16) 87.8526 -DE/DX = 0.0 ! ! A71 A(12,14,21) 75.5106 -DE/DX = 0.0 ! ! A72 A(13,14,16) 108.0061 -DE/DX = 0.0 ! ! A73 A(13,14,21) 126.5941 -DE/DX = 0.0 ! ! A74 A(16,14,21) 119.7307 -DE/DX = 0.0 ! ! A75 A(3,15,9) 47.7005 -DE/DX = 0.0 ! ! A76 A(3,15,17) 113.0693 -DE/DX = 0.0 ! ! A77 A(3,15,18) 102.6519 -DE/DX = 0.0 ! ! A78 A(9,15,13) 95.633 -DE/DX = 0.0 ! ! A79 A(13,15,17) 106.6689 -DE/DX = 0.0 ! ! A80 A(13,15,18) 131.1021 -DE/DX = 0.0 ! ! A81 A(17,15,18) 122.219 -DE/DX = 0.0 ! ! A82 A(2,16,6) 47.7008 -DE/DX = 0.0 ! ! A83 A(2,16,17) 113.0702 -DE/DX = 0.0 ! ! A84 A(2,16,19) 102.6508 -DE/DX = 0.0 ! ! A85 A(6,16,14) 95.634 -DE/DX = 0.0 ! ! A86 A(14,16,17) 106.6689 -DE/DX = 0.0 ! ! A87 A(14,16,19) 131.1021 -DE/DX = 0.0 ! ! A88 A(17,16,19) 122.219 -DE/DX = 0.0 ! ! A89 A(6,17,9) 52.5702 -DE/DX = 0.0 ! ! A90 A(6,17,15) 107.686 -DE/DX = 0.0 ! ! A91 A(9,17,16) 107.6853 -DE/DX = 0.0 ! ! A92 A(15,17,16) 110.1958 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -34.9346 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 169.424 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 60.511 -DE/DX = 0.0 ! ! D4 D(22,1,2,5) 159.3531 -DE/DX = 0.0 ! ! D5 D(22,1,2,12) 3.7117 -DE/DX = 0.0 ! ! D6 D(22,1,2,16) -105.2013 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,4,13) -49.7643 -DE/DX = 0.0 ! ! D9 D(2,1,4,20) -67.8579 -DE/DX = 0.0 ! ! D10 D(2,1,4,23) -165.8141 -DE/DX = 0.0 ! ! D11 D(14,1,4,3) 49.7646 -DE/DX = 0.0 ! ! D12 D(14,1,4,13) 0.0002 -DE/DX = 0.0 ! ! D13 D(14,1,4,20) -18.0934 -DE/DX = 0.0 ! ! D14 D(14,1,4,23) -116.0497 -DE/DX = 0.0 ! ! D15 D(21,1,4,3) 67.8582 -DE/DX = 0.0 ! ! D16 D(21,1,4,13) 18.0938 -DE/DX = 0.0 ! ! D17 D(21,1,4,20) 0.0003 -DE/DX = 0.0 ! ! D18 D(21,1,4,23) -97.956 -DE/DX = 0.0 ! ! D19 D(22,1,4,3) 165.8145 -DE/DX = 0.0 ! ! D20 D(22,1,4,13) 116.0501 -DE/DX = 0.0 ! ! D21 D(22,1,4,20) 97.9566 -DE/DX = 0.0 ! ! D22 D(22,1,4,23) 0.0003 -DE/DX = 0.0 ! ! D23 D(4,1,14,12) -154.4584 -DE/DX = 0.0 ! ! D24 D(4,1,14,13) -0.0003 -DE/DX = 0.0 ! ! D25 D(4,1,14,16) -112.5833 -DE/DX = 0.0 ! ! D26 D(22,1,14,12) 83.5611 -DE/DX = 0.0 ! ! D27 D(22,1,14,13) -121.9808 -DE/DX = 0.0 ! ! D28 D(22,1,14,16) 125.4362 -DE/DX = 0.0 ! ! D29 D(1,2,5,6) 159.2034 -DE/DX = 0.0 ! ! D30 D(1,2,5,7) -85.6405 -DE/DX = 0.0 ! ! D31 D(1,2,5,8) 32.8541 -DE/DX = 0.0 ! ! D32 D(12,2,5,6) -44.1944 -DE/DX = 0.0 ! ! D33 D(12,2,5,7) 70.9617 -DE/DX = 0.0 ! ! D34 D(12,2,5,8) -170.5437 -DE/DX = 0.0 ! ! D35 D(14,2,5,6) 59.3511 -DE/DX = 0.0 ! ! D36 D(14,2,5,7) 174.5073 -DE/DX = 0.0 ! ! D37 D(14,2,5,8) -66.9981 -DE/DX = 0.0 ! ! D38 D(16,2,5,6) 36.0136 -DE/DX = 0.0 ! ! D39 D(16,2,5,7) 151.1698 -DE/DX = 0.0 ! ! D40 D(16,2,5,8) -90.3356 -DE/DX = 0.0 ! ! D41 D(21,2,5,6) 53.3961 -DE/DX = 0.0 ! ! D42 D(21,2,5,7) 168.5522 -DE/DX = 0.0 ! ! D43 D(21,2,5,8) -72.9532 -DE/DX = 0.0 ! ! D44 D(5,2,14,13) 62.9565 -DE/DX = 0.0 ! ! D45 D(1,2,16,6) -136.8293 -DE/DX = 0.0 ! ! D46 D(1,2,16,17) -80.3365 -DE/DX = 0.0 ! ! D47 D(1,2,16,19) 146.0712 -DE/DX = 0.0 ! ! D48 D(5,2,16,6) -19.2189 -DE/DX = 0.0 ! ! D49 D(5,2,16,17) 37.2739 -DE/DX = 0.0 ! ! D50 D(5,2,16,19) -96.3184 -DE/DX = 0.0 ! ! D51 D(12,2,16,6) 98.2591 -DE/DX = 0.0 ! ! D52 D(12,2,16,17) 154.752 -DE/DX = 0.0 ! ! D53 D(12,2,16,19) 21.1596 -DE/DX = 0.0 ! ! D54 D(21,2,16,6) -179.6712 -DE/DX = 0.0 ! ! D55 D(21,2,16,17) -123.1784 -DE/DX = 0.0 ! ! D56 D(21,2,16,19) 103.2293 -DE/DX = 0.0 ! ! D57 D(14,2,21,1) 108.9982 -DE/DX = 0.0 ! ! D58 D(8,3,4,1) 34.9347 -DE/DX = 0.0 ! ! D59 D(8,3,4,23) -159.3532 -DE/DX = 0.0 ! ! D60 D(11,3,4,1) -169.4248 -DE/DX = 0.0 ! ! D61 D(11,3,4,23) -3.7127 -DE/DX = 0.0 ! ! D62 D(15,3,4,1) -60.5118 -DE/DX = 0.0 ! ! D63 D(15,3,4,23) 105.2003 -DE/DX = 0.0 ! ! D64 D(4,3,8,5) -32.8547 -DE/DX = 0.0 ! ! D65 D(4,3,8,9) -159.2041 -DE/DX = 0.0 ! ! D66 D(4,3,8,10) 85.6398 -DE/DX = 0.0 ! ! D67 D(11,3,8,5) 170.544 -DE/DX = 0.0 ! ! D68 D(11,3,8,9) 44.1946 -DE/DX = 0.0 ! ! D69 D(11,3,8,10) -70.9614 -DE/DX = 0.0 ! ! D70 D(13,3,8,5) 66.9982 -DE/DX = 0.0 ! ! D71 D(13,3,8,9) -59.3512 -DE/DX = 0.0 ! ! D72 D(13,3,8,10) -174.5072 -DE/DX = 0.0 ! ! D73 D(15,3,8,5) 90.3356 -DE/DX = 0.0 ! ! D74 D(15,3,8,9) -36.0138 -DE/DX = 0.0 ! ! D75 D(15,3,8,10) -151.1698 -DE/DX = 0.0 ! ! D76 D(20,3,8,5) 72.9536 -DE/DX = 0.0 ! ! D77 D(20,3,8,9) -53.3959 -DE/DX = 0.0 ! ! D78 D(20,3,8,10) -168.5519 -DE/DX = 0.0 ! ! D79 D(8,3,13,14) -62.9569 -DE/DX = 0.0 ! ! D80 D(4,3,15,9) 136.8298 -DE/DX = 0.0 ! ! D81 D(4,3,15,17) 80.3371 -DE/DX = 0.0 ! ! D82 D(4,3,15,18) -146.0703 -DE/DX = 0.0 ! ! D83 D(8,3,15,9) 19.219 -DE/DX = 0.0 ! ! D84 D(8,3,15,17) -37.2738 -DE/DX = 0.0 ! ! D85 D(8,3,15,18) 96.3188 -DE/DX = 0.0 ! ! D86 D(11,3,15,9) -98.2588 -DE/DX = 0.0 ! ! D87 D(11,3,15,17) -154.7515 -DE/DX = 0.0 ! ! D88 D(11,3,15,18) -21.1589 -DE/DX = 0.0 ! ! D89 D(20,3,15,9) 179.6719 -DE/DX = 0.0 ! ! D90 D(20,3,15,17) 123.1791 -DE/DX = 0.0 ! ! D91 D(20,3,15,18) -103.2283 -DE/DX = 0.0 ! ! D92 D(1,4,13,11) 154.4581 -DE/DX = 0.0 ! ! D93 D(1,4,13,14) -0.0003 -DE/DX = 0.0 ! ! D94 D(1,4,13,15) 112.583 -DE/DX = 0.0 ! ! D95 D(23,4,13,11) -83.5613 -DE/DX = 0.0 ! ! D96 D(23,4,13,14) 121.9803 -DE/DX = 0.0 ! ! D97 D(23,4,13,15) -125.4364 -DE/DX = 0.0 ! ! D98 D(13,4,20,3) 61.2134 -DE/DX = 0.0 ! ! D99 D(2,5,6,16) -44.3438 -DE/DX = 0.0 ! ! D100 D(2,5,6,17) -77.2106 -DE/DX = 0.0 ! ! D101 D(2,5,6,19) -22.6459 -DE/DX = 0.0 ! ! D102 D(7,5,6,16) -159.3323 -DE/DX = 0.0 ! ! D103 D(7,5,6,17) 167.801 -DE/DX = 0.0 ! ! D104 D(7,5,6,19) -137.6344 -DE/DX = 0.0 ! ! D105 D(8,5,6,16) 82.5073 -DE/DX = 0.0 ! ! D106 D(8,5,6,17) 49.6405 -DE/DX = 0.0 ! ! D107 D(8,5,6,19) 104.2052 -DE/DX = 0.0 ! ! D108 D(2,5,8,3) 0.0004 -DE/DX = 0.0 ! ! D109 D(2,5,8,9) 126.2082 -DE/DX = 0.0 ! ! D110 D(2,5,8,10) -116.9959 -DE/DX = 0.0 ! ! D111 D(6,5,8,3) -126.2076 -DE/DX = 0.0 ! ! D112 D(6,5,8,9) 0.0003 -DE/DX = 0.0 ! ! D113 D(6,5,8,10) 116.7961 -DE/DX = 0.0 ! ! D114 D(7,5,8,3) 116.9966 -DE/DX = 0.0 ! ! D115 D(7,5,8,9) -116.7955 -DE/DX = 0.0 ! ! D116 D(7,5,8,10) 0.0004 -DE/DX = 0.0 ! ! D117 D(5,6,16,2) 28.1117 -DE/DX = 0.0 ! ! D118 D(5,6,16,14) 4.8413 -DE/DX = 0.0 ! ! D119 D(5,6,17,9) -52.167 -DE/DX = 0.0 ! ! D120 D(5,6,17,15) -15.5457 -DE/DX = 0.0 ! ! D121 D(19,6,17,9) -170.2719 -DE/DX = 0.0 ! ! D122 D(19,6,17,15) -133.6506 -DE/DX = 0.0 ! ! D123 D(3,8,9,15) 44.3438 -DE/DX = 0.0 ! ! D124 D(3,8,9,17) 77.2104 -DE/DX = 0.0 ! ! D125 D(3,8,9,18) 22.6466 -DE/DX = 0.0 ! ! D126 D(5,8,9,15) -82.5073 -DE/DX = 0.0 ! ! D127 D(5,8,9,17) -49.6407 -DE/DX = 0.0 ! ! D128 D(5,8,9,18) -104.2046 -DE/DX = 0.0 ! ! D129 D(10,8,9,15) 159.3322 -DE/DX = 0.0 ! ! D130 D(10,8,9,17) -167.8012 -DE/DX = 0.0 ! ! D131 D(10,8,9,18) 137.6349 -DE/DX = 0.0 ! ! D132 D(8,9,15,3) -28.1117 -DE/DX = 0.0 ! ! D133 D(8,9,15,13) -4.8418 -DE/DX = 0.0 ! ! D134 D(8,9,17,6) 52.1669 -DE/DX = 0.0 ! ! D135 D(8,9,17,16) 15.5458 -DE/DX = 0.0 ! ! D136 D(18,9,17,6) 170.2719 -DE/DX = 0.0 ! ! D137 D(18,9,17,16) 133.6508 -DE/DX = 0.0 ! ! D138 D(3,13,14,1) -25.0936 -DE/DX = 0.0 ! ! D139 D(3,13,14,2) 0.0002 -DE/DX = 0.0 ! ! D140 D(3,13,14,12) -0.5138 -DE/DX = 0.0 ! ! D141 D(3,13,14,16) 102.8956 -DE/DX = 0.0 ! ! D142 D(3,13,14,21) -104.126 -DE/DX = 0.0 ! ! D143 D(4,13,14,1) 0.0002 -DE/DX = 0.0 ! ! D144 D(4,13,14,2) 25.0939 -DE/DX = 0.0 ! ! D145 D(4,13,14,12) 24.5799 -DE/DX = 0.0 ! ! D146 D(4,13,14,16) 127.9894 -DE/DX = 0.0 ! ! D147 D(4,13,14,21) -79.0323 -DE/DX = 0.0 ! ! D148 D(11,13,14,1) -24.5794 -DE/DX = 0.0 ! ! D149 D(11,13,14,2) 0.5144 -DE/DX = 0.0 ! ! D150 D(11,13,14,12) 0.0003 -DE/DX = 0.0 ! ! D151 D(11,13,14,16) 103.4098 -DE/DX = 0.0 ! ! D152 D(11,13,14,21) -103.6119 -DE/DX = 0.0 ! ! D153 D(15,13,14,1) -127.9902 -DE/DX = 0.0 ! ! D154 D(15,13,14,2) -102.8965 -DE/DX = 0.0 ! ! D155 D(15,13,14,12) -103.4105 -DE/DX = 0.0 ! ! D156 D(15,13,14,16) -0.001 -DE/DX = 0.0 ! ! D157 D(15,13,14,21) 152.9773 -DE/DX = 0.0 ! ! D158 D(20,13,14,1) 79.0315 -DE/DX = 0.0 ! ! D159 D(20,13,14,2) 104.1252 -DE/DX = 0.0 ! ! D160 D(20,13,14,12) 103.6112 -DE/DX = 0.0 ! ! D161 D(20,13,14,16) -152.9793 -DE/DX = 0.0 ! ! D162 D(20,13,14,21) -0.001 -DE/DX = 0.0 ! ! D163 D(4,13,15,9) -14.8696 -DE/DX = 0.0 ! ! D164 D(4,13,15,17) -99.8274 -DE/DX = 0.0 ! ! D165 D(4,13,15,18) 79.0161 -DE/DX = 0.0 ! ! D166 D(11,13,15,9) -43.8877 -DE/DX = 0.0 ! ! D167 D(11,13,15,17) -128.8455 -DE/DX = 0.0 ! ! D168 D(11,13,15,18) 49.998 -DE/DX = 0.0 ! ! D169 D(14,13,15,9) 88.9956 -DE/DX = 0.0 ! ! D170 D(14,13,15,17) 4.0378 -DE/DX = 0.0 ! ! D171 D(14,13,15,18) -177.1187 -DE/DX = 0.0 ! ! D172 D(20,13,15,9) -115.843 -DE/DX = 0.0 ! ! D173 D(20,13,15,17) 159.1992 -DE/DX = 0.0 ! ! D174 D(20,13,15,18) -21.9572 -DE/DX = 0.0 ! ! D175 D(1,14,16,6) 14.8698 -DE/DX = 0.0 ! ! D176 D(1,14,16,17) 99.8284 -DE/DX = 0.0 ! ! D177 D(1,14,16,19) -79.0154 -DE/DX = 0.0 ! ! D178 D(12,14,16,6) 43.8879 -DE/DX = 0.0 ! ! D179 D(12,14,16,17) 128.8465 -DE/DX = 0.0 ! ! D180 D(12,14,16,19) -49.9973 -DE/DX = 0.0 ! ! D181 D(13,14,16,6) -88.9947 -DE/DX = 0.0 ! ! D182 D(13,14,16,17) -4.0361 -DE/DX = 0.0 ! ! D183 D(13,14,16,19) 177.1201 -DE/DX = 0.0 ! ! D184 D(21,14,16,6) 115.8439 -DE/DX = 0.0 ! ! D185 D(21,14,16,17) -159.1974 -DE/DX = 0.0 ! ! D186 D(21,14,16,19) 21.9588 -DE/DX = 0.0 ! ! D187 D(3,15,17,6) 6.8511 -DE/DX = 0.0 ! ! D188 D(3,15,17,16) -62.3368 -DE/DX = 0.0 ! ! D189 D(13,15,17,6) 62.4679 -DE/DX = 0.0 ! ! D190 D(13,15,17,16) -6.72 -DE/DX = 0.0 ! ! D191 D(18,15,17,6) -116.5021 -DE/DX = 0.0 ! ! D192 D(18,15,17,16) 174.3101 -DE/DX = 0.0 ! ! D193 D(2,16,17,9) -6.8513 -DE/DX = 0.0 ! ! D194 D(2,16,17,15) 62.3371 -DE/DX = 0.0 ! ! D195 D(14,16,17,9) -62.469 -DE/DX = 0.0 ! ! D196 D(14,16,17,15) 6.7194 -DE/DX = 0.0 ! ! D197 D(19,16,17,9) 116.5012 -DE/DX = 0.0 ! ! D198 D(19,16,17,15) -174.3104 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.302436 -0.698212 0.650358 2 6 0 -1.376208 -1.362595 -0.109732 3 6 0 -1.375624 1.362984 -0.110373 4 6 0 -2.302137 0.699357 0.650030 5 6 0 -0.942948 -0.779624 -1.443613 6 1 0 0.009427 -1.178344 -1.756976 7 1 0 -1.670494 -1.124246 -2.170693 8 6 0 -0.942619 0.779203 -1.443981 9 1 0 0.009922 1.177378 -1.757536 10 1 0 -1.670024 1.123790 -2.171218 11 1 0 -1.245755 2.422961 0.003670 12 1 0 -1.246784 -2.422572 0.004816 13 6 0 0.380753 0.686699 1.141931 14 6 0 0.380464 -0.686448 1.142262 15 6 0 1.434076 1.144191 0.206064 16 6 0 1.433578 -1.144833 0.206596 17 8 0 1.964070 -0.000574 -0.390680 18 8 0 1.813845 2.238661 -0.071053 19 8 0 1.812867 -2.239598 -0.070017 20 1 0 0.069967 1.320847 1.936856 21 1 0 0.069423 -1.320078 1.937500 22 1 0 -2.858009 -1.224351 1.402797 23 1 0 -2.857481 1.226086 1.402226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370050 0.000000 3 C 2.384579 2.725579 0.000000 4 C 1.397568 2.384581 1.370051 0.000000 5 C 2.497909 1.518818 2.560372 2.901400 0.000000 6 H 3.372016 2.160404 3.329867 3.829199 1.078977 7 H 2.922187 2.095465 3.243174 3.417745 1.084773 8 C 2.901398 2.560375 1.518816 2.497908 1.558827 9 H 3.829202 3.329877 2.160402 3.372017 2.199173 10 H 3.417736 3.243171 2.095463 2.922183 2.163569 11 H 3.358049 3.789500 1.073975 2.122389 3.527445 12 H 2.122391 1.073976 3.789499 3.358051 2.211231 13 C 3.059269 2.975429 2.260639 2.727641 3.253817 14 C 2.727647 2.260655 2.975418 3.059263 2.906346 15 C 4.189674 3.779074 2.835916 3.788703 3.474585 16 C 3.788693 2.835909 3.779052 4.189658 2.916237 17 O 4.446743 3.618216 3.618207 4.446740 3.188469 18 O 5.107781 4.811131 3.307729 4.453170 4.312061 19 O 4.453148 3.307705 4.811102 5.107757 3.407756 20 H 3.370456 3.671621 2.506523 2.769305 4.106768 21 H 2.769327 2.506555 3.671617 3.370459 3.570562 22 H 1.073149 2.121930 3.343867 2.139230 3.459378 23 H 2.139229 3.343868 2.121932 1.073149 3.973300 6 7 8 9 10 6 H 0.000000 7 H 1.730960 0.000000 8 C 2.199170 2.163569 0.000000 9 H 2.355722 2.879578 1.078978 0.000000 10 H 2.879578 2.248036 1.084773 1.730960 0.000000 11 H 4.200566 4.182216 2.211226 2.496007 2.568655 12 H 2.496013 2.568661 3.527449 4.200576 4.182217 13 C 3.466978 4.296582 2.906340 2.963983 3.920930 14 C 2.963986 3.920939 3.253818 3.466984 4.296581 15 C 3.358173 4.520302 2.916254 2.425911 3.909900 16 C 2.425891 3.909883 3.474569 3.358166 4.520287 17 O 2.659800 4.200136 3.188469 2.659805 4.200137 18 O 4.215945 5.278092 3.407791 2.687878 4.217935 19 O 2.687841 4.217896 4.312034 4.215929 5.278063 20 H 4.460271 5.087204 3.570541 3.697665 4.465722 21 H 3.697681 4.465749 4.106778 4.460283 5.087213 22 H 4.267139 3.766967 3.973298 4.897044 4.438317 23 H 4.897040 4.438327 3.459378 4.267138 3.766965 11 12 13 14 15 11 H 0.000000 12 H 4.845533 0.000000 13 C 2.637380 3.689102 0.000000 14 C 3.689093 2.637393 1.373148 0.000000 15 C 2.976191 4.466465 1.481431 2.310369 0.000000 16 C 4.466448 2.976184 2.310369 1.481431 2.289025 17 O 4.041288 4.041295 2.308275 2.308276 1.395523 18 O 3.066057 5.576764 2.435912 3.476058 1.191168 19 O 5.576743 3.066030 3.476059 2.435913 3.416100 20 H 2.585148 4.413592 1.063314 2.181060 2.210801 21 H 4.413585 2.585181 2.181058 1.063314 3.306474 22 H 4.226086 2.446657 3.769582 3.293163 5.046202 23 H 2.446657 4.226086 3.293152 3.769570 4.455892 16 17 18 19 20 16 C 0.000000 17 O 1.395524 0.000000 18 O 3.416098 2.266915 0.000000 19 O 1.191170 2.266918 4.478260 0.000000 20 H 3.306480 3.278902 2.813395 4.443198 0.000000 21 H 2.210805 3.278902 4.443188 2.813403 2.640925 22 H 4.455888 5.288349 5.999242 5.001699 3.916159 23 H 5.046184 5.288342 5.001714 5.999218 2.977375 21 22 23 21 H 0.000000 22 H 2.977404 0.000000 23 H 3.916151 2.450437 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 -2.297698 0.698754 -0.654478 2 6 0 -1.372455 1.362777 0.107123 3 6 0 -1.372416 -1.362802 0.107138 4 6 0 -2.297678 -0.698815 -0.654472 5 6 0 -0.941269 0.779413 1.441505 6 1 0 0.010724 1.177871 1.756357 7 1 0 -1.669813 1.124014 2.167595 8 6 0 -0.941251 -0.779414 1.441514 9 1 0 0.010748 -1.177851 1.756376 10 1 0 -1.669792 -1.124022 2.167604 11 1 0 -1.242591 -2.422778 -0.006958 12 1 0 -1.242651 2.422755 -0.006991 13 6 0 0.385933 -0.686580 -1.142431 14 6 0 0.385918 0.686567 -1.142446 15 6 0 1.437790 -1.144498 -0.205124 16 6 0 1.437749 1.144527 -0.205130 17 8 0 1.967136 0.000025 0.392660 18 8 0 1.816934 -2.239107 0.072298 19 8 0 1.816850 2.239152 0.072291 20 1 0 0.076188 -1.320483 -1.937957 21 1 0 0.076172 1.320442 -1.937994 22 1 0 -2.852061 1.225177 -1.407611 23 1 0 -2.852023 -1.225260 -1.407603 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022446 0.9009723 0.6866441 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52372 -20.47532 -20.47482 -11.35483 -11.35391 Alpha occ. eigenvalues -- -11.22301 -11.22231 -11.22169 -11.22133 -11.19549 Alpha occ. eigenvalues -- -11.19511 -11.19402 -11.19366 -1.50655 -1.44277 Alpha occ. eigenvalues -- -1.39049 -1.17842 -1.11761 -1.04655 -1.04307 Alpha occ. eigenvalues -- -0.94135 -0.87698 -0.84843 -0.83771 -0.79470 Alpha occ. eigenvalues -- -0.73202 -0.70683 -0.69604 -0.69208 -0.65793 Alpha occ. eigenvalues -- -0.63645 -0.63098 -0.61805 -0.61488 -0.60936 Alpha occ. eigenvalues -- -0.57840 -0.57401 -0.57259 -0.51824 -0.51785 Alpha occ. eigenvalues -- -0.49786 -0.48472 -0.47217 -0.46048 -0.44077 Alpha occ. eigenvalues -- -0.35524 -0.32325 Alpha virt. eigenvalues -- 0.05808 0.09590 0.21746 0.22485 0.23860 Alpha virt. eigenvalues -- 0.27485 0.28344 0.28733 0.30203 0.30688 Alpha virt. eigenvalues -- 0.33303 0.33926 0.35536 0.36077 0.38315 Alpha virt. eigenvalues -- 0.38937 0.40577 0.41114 0.42104 0.44815 Alpha virt. eigenvalues -- 0.47682 0.49055 0.56539 0.57762 0.64787 Alpha virt. eigenvalues -- 0.67555 0.68333 0.72614 0.83612 0.88139 Alpha virt. eigenvalues -- 0.89026 0.90479 0.93510 0.94385 0.98048 Alpha virt. eigenvalues -- 0.98419 1.00144 1.01704 1.03182 1.03627 Alpha virt. eigenvalues -- 1.07182 1.07856 1.07983 1.10521 1.11757 Alpha virt. eigenvalues -- 1.13163 1.16327 1.18563 1.21675 1.23285 Alpha virt. eigenvalues -- 1.26238 1.26629 1.29435 1.29752 1.30149 Alpha virt. eigenvalues -- 1.32037 1.33759 1.34172 1.35384 1.38443 Alpha virt. eigenvalues -- 1.40047 1.42168 1.43183 1.50876 1.54297 Alpha virt. eigenvalues -- 1.60817 1.64330 1.70224 1.76963 1.77255 Alpha virt. eigenvalues -- 1.82425 1.88870 1.90565 1.93183 1.93625 Alpha virt. eigenvalues -- 1.96261 1.96586 2.00682 2.02865 2.09145 Alpha virt. eigenvalues -- 2.14259 2.16492 2.32316 2.43100 2.51574 Alpha virt. eigenvalues -- 2.64002 3.29755 3.57300 3.74201 3.96339 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267121 0.441508 -0.103385 0.422020 -0.105616 0.003845 2 C 0.441508 5.466254 -0.041952 -0.103384 0.263959 -0.042826 3 C -0.103385 -0.041952 5.466262 0.441509 -0.063635 0.002906 4 C 0.422020 -0.103384 0.441509 5.267120 0.009936 -0.000265 5 C -0.105616 0.263959 -0.063635 0.009936 5.494943 0.380059 6 H 0.003845 -0.042826 0.002906 -0.000265 0.380059 0.457487 7 H -0.001971 -0.053582 0.003718 0.000167 0.396842 -0.025159 8 C 0.009936 -0.063635 0.263958 -0.105616 0.219266 -0.032872 9 H -0.000265 0.002906 -0.042826 0.003845 -0.032871 -0.004041 10 H 0.000167 0.003718 -0.053582 -0.001971 -0.043401 0.001858 11 H 0.003161 0.000028 0.397115 -0.036364 0.002203 -0.000038 12 H -0.036364 0.397115 0.000028 0.003161 -0.033030 -0.000601 13 C -0.030602 -0.019629 0.046127 -0.026798 -0.002608 0.000571 14 C -0.026797 0.046129 -0.019630 -0.030603 -0.015576 -0.004772 15 C 0.000286 0.001199 -0.005696 0.000026 0.002129 -0.000184 16 C 0.000026 -0.005696 0.001199 0.000286 -0.018075 0.002831 17 O -0.000014 -0.000443 -0.000443 -0.000014 0.000845 0.000587 18 O 0.000002 0.000001 -0.000238 0.000031 0.000035 -0.000009 19 O 0.000031 -0.000238 0.000001 0.000002 -0.002747 0.003009 20 H -0.000015 0.000603 -0.009594 -0.005091 0.000012 -0.000008 21 H -0.005091 -0.009593 0.000603 -0.000015 0.000205 0.000034 22 H 0.404825 -0.036917 0.002528 -0.034950 0.001921 -0.000026 23 H -0.034950 0.002528 -0.036917 0.404825 -0.000001 0.000001 7 8 9 10 11 12 1 C -0.001971 0.009936 -0.000265 0.000167 0.003161 -0.036364 2 C -0.053582 -0.063635 0.002906 0.003718 0.000028 0.397115 3 C 0.003718 0.263958 -0.042826 -0.053582 0.397115 0.000028 4 C 0.000167 -0.105616 0.003845 -0.001971 -0.036364 0.003161 5 C 0.396842 0.219266 -0.032871 -0.043401 0.002203 -0.033030 6 H -0.025159 -0.032872 -0.004041 0.001858 -0.000038 -0.000601 7 H 0.472115 -0.043401 0.001858 -0.006038 -0.000021 -0.000869 8 C -0.043401 5.494940 0.380060 0.396842 -0.033031 0.002203 9 H 0.001858 0.380060 0.457488 -0.025159 -0.000601 -0.000038 10 H -0.006038 0.396842 -0.025159 0.472116 -0.000869 -0.000021 11 H -0.000021 -0.033031 -0.000601 -0.000869 0.415084 0.000001 12 H -0.000869 0.002203 -0.000038 -0.000021 0.000001 0.415082 13 C -0.000019 -0.015576 -0.004772 0.001202 -0.009922 0.000446 14 C 0.001202 -0.002608 0.000571 -0.000019 0.000446 -0.009921 15 C 0.000004 -0.018074 0.002831 0.000034 0.000762 -0.000021 16 C 0.000034 0.002129 -0.000184 0.000004 -0.000021 0.000762 17 O 0.000026 0.000846 0.000588 0.000026 0.000022 0.000022 18 O 0.000000 -0.002747 0.003009 -0.000020 0.001409 0.000000 19 O -0.000020 0.000035 -0.000009 0.000000 0.000000 0.001409 20 H 0.000001 0.000205 0.000034 0.000001 0.000216 -0.000007 21 H 0.000001 0.000012 -0.000008 0.000001 -0.000007 0.000216 22 H -0.000026 -0.000001 0.000001 -0.000006 -0.000032 -0.002021 23 H -0.000006 0.001921 -0.000026 -0.000026 -0.002021 -0.000032 13 14 15 16 17 18 1 C -0.030602 -0.026797 0.000286 0.000026 -0.000014 0.000002 2 C -0.019629 0.046129 0.001199 -0.005696 -0.000443 0.000001 3 C 0.046127 -0.019630 -0.005696 0.001199 -0.000443 -0.000238 4 C -0.026798 -0.030603 0.000026 0.000286 -0.000014 0.000031 5 C -0.002608 -0.015576 0.002129 -0.018075 0.000845 0.000035 6 H 0.000571 -0.004772 -0.000184 0.002831 0.000587 -0.000009 7 H -0.000019 0.001202 0.000004 0.000034 0.000026 0.000000 8 C -0.015576 -0.002608 -0.018074 0.002129 0.000846 -0.002747 9 H -0.004772 0.000571 0.002831 -0.000184 0.000588 0.003009 10 H 0.001202 -0.000019 0.000034 0.000004 0.000026 -0.000020 11 H -0.009922 0.000446 0.000762 -0.000021 0.000022 0.001409 12 H 0.000446 -0.009921 -0.000021 0.000762 0.000022 0.000000 13 C 5.966773 0.187406 0.145203 -0.075618 -0.104354 -0.082100 14 C 0.187406 5.966765 -0.075616 0.145205 -0.104356 0.003662 15 C 0.145203 -0.075616 4.406657 -0.082158 0.185087 0.565241 16 C -0.075618 0.145205 -0.082158 4.406659 0.185088 -0.001272 17 O -0.104354 -0.104356 0.185087 0.185088 8.640012 -0.045013 18 O -0.082100 0.003662 0.565241 -0.001272 -0.045013 8.142162 19 O 0.003662 -0.082100 -0.001272 0.565239 -0.045013 -0.000001 20 H 0.395174 -0.024586 -0.025841 0.002257 0.001394 -0.000912 21 H -0.024587 0.395175 0.002257 -0.025841 0.001394 -0.000003 22 H -0.000005 0.000893 0.000002 -0.000020 0.000000 0.000000 23 H 0.000893 -0.000005 -0.000020 0.000002 0.000000 0.000000 19 20 21 22 23 1 C 0.000031 -0.000015 -0.005091 0.404825 -0.034950 2 C -0.000238 0.000603 -0.009593 -0.036917 0.002528 3 C 0.000001 -0.009594 0.000603 0.002528 -0.036917 4 C 0.000002 -0.005091 -0.000015 -0.034950 0.404825 5 C -0.002747 0.000012 0.000205 0.001921 -0.000001 6 H 0.003009 -0.000008 0.000034 -0.000026 0.000001 7 H -0.000020 0.000001 0.000001 -0.000026 -0.000006 8 C 0.000035 0.000205 0.000012 -0.000001 0.001921 9 H -0.000009 0.000034 -0.000008 0.000001 -0.000026 10 H 0.000000 0.000001 0.000001 -0.000006 -0.000026 11 H 0.000000 0.000216 -0.000007 -0.000032 -0.002021 12 H 0.001409 -0.000007 0.000216 -0.002021 -0.000032 13 C 0.003662 0.395174 -0.024587 -0.000005 0.000893 14 C -0.082100 -0.024586 0.395175 0.000893 -0.000005 15 C -0.001272 -0.025841 0.002257 0.000002 -0.000020 16 C 0.565239 0.002257 -0.025841 -0.000020 0.000002 17 O -0.045013 0.001394 0.001394 0.000000 0.000000 18 O -0.000001 -0.000912 -0.000003 0.000000 0.000000 19 O 8.142165 -0.000003 -0.000912 0.000000 0.000000 20 H -0.000003 0.378461 -0.000122 0.000000 0.000138 21 H -0.000912 -0.000122 0.378460 0.000138 0.000000 22 H 0.000000 0.000000 0.000138 0.422456 -0.001636 23 H 0.000000 0.000138 0.000000 -0.001636 0.422456 Mulliken atomic charges: 1 1 C -0.207858 2 C -0.248053 3 C -0.248056 4 C -0.207856 5 C -0.454796 6 H 0.257612 7 H 0.255143 8 C -0.454793 9 H 0.257611 10 H 0.255143 11 H 0.262479 12 H 0.262480 13 C -0.350867 14 C -0.350865 15 C 0.897165 16 C 0.897164 17 O -0.716290 18 O -0.583235 19 O -0.583236 20 H 0.287679 21 H 0.287678 22 H 0.242875 23 H 0.242874 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035017 2 C 0.014427 3 C 0.014424 4 C 0.035018 5 C 0.057960 8 C 0.057961 13 C -0.063188 14 C -0.063187 15 C 0.897165 16 C 0.897164 17 O -0.716290 18 O -0.583235 19 O -0.583236 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1847.3925 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5113 Y= -0.0001 Z= -2.2076 Tot= 5.9370 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0085 YY= -84.6388 ZZ= -70.1060 XY= 0.0000 XZ= -2.0898 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7574 YY= -4.3877 ZZ= 10.1451 XY= 0.0000 XZ= -2.0898 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5787 YYY= -0.0013 ZZZ= 1.6709 XYY= -30.7232 XXY= 0.0012 XXZ= -14.3749 XZZ= -0.5410 YZZ= 0.0001 YYZ= -5.9683 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.4562 YYYY= -857.6271 ZZZZ= -408.7563 XXXY= 0.0018 XXXZ= 12.8934 YYYX= -0.0009 YYYZ= 0.0002 ZZZX= 7.5790 ZZZY= -0.0003 XXYY= -375.4003 XXZZ= -245.9069 YYZZ= -186.0775 XXYZ= 0.0003 YYXZ= 0.9438 ZZXY= 0.0000 N-N= 8.243012983438D+02 E-N=-3.065723781590D+03 KE= 6.044421498895D+02 1\1\GINC-CX1-14-33-1\FTS\RHF\3-21G\C10H10O3\SCAN-USER-1\30-Oct-2012\0\ \# opt=(calcfc,ts,noeigen) hf/3-21g\\MS_EXO_TS_UNFROZEN_OPT\\0,1\C,-2. 302436011,-0.6982115701,0.6503575128\C,-1.3762084629,-1.3625946997,-0. 1097317746\C,-1.3756244915,1.362983724,-0.1103729216\C,-2.3021366824,0 .6993568054,0.6500303539\C,-0.9429476243,-0.779623885,-1.4436131725\H, 0.0094265532,-1.1783441602,-1.7569762794\H,-1.6704941099,-1.1242461167 ,-2.1706925824\C,-0.9426185784,0.7792032594,-1.4439805956\H,0.00992169 78,1.1773778983,-1.7575364176\H,-1.670023972,1.1237896917,-2.171217907 9\H,-1.2457553729,2.4229608057,0.0036698183\H,-1.2467839066,-2.4225718 786,0.0048164861\C,0.3807530907,0.6866991984,1.1419312424\C,0.38046381 06,-0.6864483212,1.1422617867\C,1.4340760458,1.1441912784,0.2060636592 \C,1.4335777224,-1.1448331995,0.2065958115\O,1.9640696927,-0.000574497 7,-0.3906795513\O,1.8138451383,2.2386610669,-0.071052933\O,1.812866604 ,-2.2395984759,-0.0700170774\H,0.0699673605,1.3208466974,1.9368561128\ H,0.0694234635,-1.3200783352,1.9375000693\H,-2.8580091191,-1.224351242 8,1.4027969854\H,-2.8574808485,1.226085957,1.4022263748\\Version=EM64L -G09RevC.01\State=1-A\HF=-605.6035913\RMSD=7.594e-09\RMSF=4.801e-06\Di pole=-2.1695706,0.0006673,0.8653481\Quadrupole=-4.285025,-3.2621721,7. 547197,0.0005299,1.5363216,0.0021622\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 5 minutes 33.6 seconds. File lengths (MBytes): RWF= 68 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 16:18:51 2012.