Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/41899/Gau-21250.inp -scrdir=/home/scan-user-1/run/41899/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 21251. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 20-Mar-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5358507.cx1/rwf ---------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq rhf/3-21g geom=connectivity ---------------------------------------------------------------- 1/5=1,11=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=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; ---------------------------------- PL1208_Transition_TS_endo_HF 3-21G ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 1 B3 2 A2 3 D1 0 O 1 B4 2 A3 3 D2 0 C 2 B5 1 A4 5 D3 0 H 6 B6 2 A5 1 D4 0 C 6 B7 2 A6 1 D5 0 H 8 B8 6 A7 2 D6 0 O 5 B9 1 A8 8 D7 0 C 10 B10 5 A9 1 D8 0 C 5 B11 1 A10 8 D9 0 O 11 B12 10 A11 5 D10 0 C 2 B13 1 A12 8 D11 0 H 14 B14 2 A13 1 D12 0 C 1 B15 8 A14 6 D13 0 H 16 B16 1 A15 8 D14 0 C 1 B17 16 A16 14 D15 0 H 18 B18 1 A17 16 D16 0 H 18 B19 1 A18 16 D17 0 C 2 B20 1 A19 16 D18 0 H 21 B21 2 A20 1 D19 0 H 21 B22 2 A21 1 D20 0 Variables: B1 2.71145 B2 1.074 B3 1.074 B4 3.25687 B5 2.2 B6 1.06597 B7 1.38171 B8 1.06596 B9 2.26877 B10 1.39401 B11 1.192 B12 1.19199 B13 1.38131 B14 1.07214 B15 1.38122 B16 1.07214 B17 1.51861 B18 1.0849 B19 1.08158 B20 1.51865 B21 1.08489 B22 1.08159 A1 170.89577 A2 170.8961 A3 105.75881 A4 72.40702 A5 91.18161 A6 107.59541 A7 126.29094 A8 76.91658 A9 136.83865 A10 55.45517 A11 122.4568 A12 61.31548 A13 119.98539 A14 98.68726 A15 119.98608 A16 119.53849 A17 106.96642 A18 110.56166 A19 67.72373 A20 106.97163 A21 110.55991 D1 0.01039 D2 -19.03777 D3 -35.67723 D4 -128.87038 D5 -0.01571 D6 -105.02576 D7 -57.06257 D8 53.27115 D9 -31.99235 D10 166.81681 D11 110.73713 D12 -165.99446 D13 56.08552 D14 101.58754 D15 36.2302 D16 85.21767 D17 -158.76766 D18 146.25473 D19 -119.33768 D20 124.65038 The following ModRedundant input section has been read: B 1 8 D B 2 6 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.074 estimate D2E/DX2 ! ! R2 R(1,8) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R3 R(1,9) 2.4643 estimate D2E/DX2 ! ! R4 R(1,12) 2.7614 estimate D2E/DX2 ! ! R5 R(1,16) 1.3812 estimate D2E/DX2 ! ! R6 R(1,18) 1.5186 estimate D2E/DX2 ! ! R7 R(2,3) 1.074 estimate D2E/DX2 ! ! R8 R(2,6) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R9 R(2,7) 2.4643 estimate D2E/DX2 ! ! R10 R(2,11) 2.7616 estimate D2E/DX2 ! ! R11 R(2,14) 1.3813 estimate D2E/DX2 ! ! R12 R(2,21) 1.5186 estimate D2E/DX2 ! ! R13 R(3,6) 2.5925 estimate D2E/DX2 ! ! R14 R(4,8) 2.5924 estimate D2E/DX2 ! ! R15 R(5,12) 1.192 estimate D2E/DX2 ! ! R16 R(6,7) 1.066 estimate D2E/DX2 ! ! R17 R(6,8) 1.3817 estimate D2E/DX2 ! ! R18 R(6,11) 1.4808 estimate D2E/DX2 ! ! R19 R(6,14) 2.7686 estimate D2E/DX2 ! ! R20 R(6,21) 2.7765 estimate D2E/DX2 ! ! R21 R(6,23) 2.7719 estimate D2E/DX2 ! ! R22 R(7,21) 2.7454 estimate D2E/DX2 ! ! R23 R(8,9) 1.066 estimate D2E/DX2 ! ! R24 R(8,12) 1.4808 estimate D2E/DX2 ! ! R25 R(8,16) 2.7687 estimate D2E/DX2 ! ! R26 R(8,18) 2.7766 estimate D2E/DX2 ! ! R27 R(8,20) 2.7725 estimate D2E/DX2 ! ! R28 R(9,18) 2.7455 estimate D2E/DX2 ! ! R29 R(10,11) 1.394 estimate D2E/DX2 ! ! R30 R(10,12) 1.394 estimate D2E/DX2 ! ! R31 R(11,13) 1.192 estimate D2E/DX2 ! ! R32 R(11,14) 2.8594 estimate D2E/DX2 ! ! R33 R(12,16) 2.8596 estimate D2E/DX2 ! ! R34 R(14,15) 1.0721 estimate D2E/DX2 ! ! R35 R(14,16) 1.3856 estimate D2E/DX2 ! ! R36 R(16,17) 1.0721 estimate D2E/DX2 ! ! R37 R(18,19) 1.0849 estimate D2E/DX2 ! ! R38 R(18,20) 1.0816 estimate D2E/DX2 ! ! R39 R(18,21) 1.5601 estimate D2E/DX2 ! ! R40 R(21,22) 1.0849 estimate D2E/DX2 ! ! R41 R(21,23) 1.0816 estimate D2E/DX2 ! ! A1 A(4,1,9) 83.465 estimate D2E/DX2 ! ! A2 A(4,1,12) 85.4517 estimate D2E/DX2 ! ! A3 A(4,1,16) 118.9325 estimate D2E/DX2 ! ! A4 A(4,1,18) 116.5364 estimate D2E/DX2 ! ! A5 A(9,1,12) 49.7977 estimate D2E/DX2 ! ! A6 A(9,1,16) 124.2002 estimate D2E/DX2 ! ! A7 A(12,1,18) 126.9982 estimate D2E/DX2 ! ! A8 A(16,1,18) 119.5385 estimate D2E/DX2 ! ! A9 A(3,2,7) 83.4637 estimate D2E/DX2 ! ! A10 A(3,2,11) 85.4688 estimate D2E/DX2 ! ! A11 A(3,2,14) 118.9362 estimate D2E/DX2 ! ! A12 A(3,2,21) 116.5359 estimate D2E/DX2 ! ! A13 A(7,2,11) 49.7985 estimate D2E/DX2 ! ! A14 A(7,2,14) 124.191 estimate D2E/DX2 ! ! A15 A(11,2,21) 126.9867 estimate D2E/DX2 ! ! A16 A(14,2,21) 119.5407 estimate D2E/DX2 ! ! A17 A(2,6,8) 107.5954 estimate D2E/DX2 ! ! A18 A(2,6,23) 49.6677 estimate D2E/DX2 ! ! A19 A(3,6,7) 77.1068 estimate D2E/DX2 ! ! A20 A(3,6,8) 131.7276 estimate D2E/DX2 ! ! A21 A(3,6,11) 85.5005 estimate D2E/DX2 ! ! A22 A(3,6,14) 46.4581 estimate D2E/DX2 ! ! A23 A(3,6,21) 48.6401 estimate D2E/DX2 ! ! A24 A(3,6,23) 55.5086 estimate D2E/DX2 ! ! A25 A(7,6,8) 126.2732 estimate D2E/DX2 ! ! A26 A(7,6,11) 120.1324 estimate D2E/DX2 ! ! A27 A(7,6,14) 120.61 estimate D2E/DX2 ! ! A28 A(7,6,23) 55.6326 estimate D2E/DX2 ! ! A29 A(8,6,11) 107.9768 estimate D2E/DX2 ! ! A30 A(8,6,14) 90.0486 estimate D2E/DX2 ! ! A31 A(8,6,21) 91.8374 estimate D2E/DX2 ! ! A32 A(8,6,23) 99.922 estimate D2E/DX2 ! ! A33 A(11,6,21) 128.134 estimate D2E/DX2 ! ! A34 A(11,6,23) 141.003 estimate D2E/DX2 ! ! A35 A(14,6,21) 53.7485 estimate D2E/DX2 ! ! A36 A(14,6,23) 75.0604 estimate D2E/DX2 ! ! A37 A(1,8,6) 107.586 estimate D2E/DX2 ! ! A38 A(1,8,20) 49.6576 estimate D2E/DX2 ! ! A39 A(4,8,6) 131.7184 estimate D2E/DX2 ! ! A40 A(4,8,9) 77.111 estimate D2E/DX2 ! ! A41 A(4,8,12) 85.4816 estimate D2E/DX2 ! ! A42 A(4,8,16) 46.4544 estimate D2E/DX2 ! ! A43 A(4,8,18) 48.6384 estimate D2E/DX2 ! ! A44 A(4,8,20) 55.4979 estimate D2E/DX2 ! ! A45 A(6,8,9) 126.2909 estimate D2E/DX2 ! ! A46 A(6,8,12) 107.9768 estimate D2E/DX2 ! ! A47 A(6,8,16) 90.0315 estimate D2E/DX2 ! ! A48 A(6,8,18) 91.8449 estimate D2E/DX2 ! ! A49 A(6,8,20) 99.9462 estimate D2E/DX2 ! ! A50 A(9,8,12) 120.1223 estimate D2E/DX2 ! ! A51 A(9,8,16) 120.6061 estimate D2E/DX2 ! ! A52 A(9,8,20) 55.6261 estimate D2E/DX2 ! ! A53 A(12,8,18) 128.1225 estimate D2E/DX2 ! ! A54 A(12,8,20) 140.9731 estimate D2E/DX2 ! ! A55 A(16,8,18) 53.7425 estimate D2E/DX2 ! ! A56 A(16,8,20) 75.0489 estimate D2E/DX2 ! ! A57 A(11,10,12) 110.8589 estimate D2E/DX2 ! ! A58 A(2,11,10) 111.6696 estimate D2E/DX2 ! ! A59 A(2,11,13) 103.7109 estimate D2E/DX2 ! ! A60 A(6,11,10) 106.2046 estimate D2E/DX2 ! ! A61 A(6,11,13) 131.3324 estimate D2E/DX2 ! ! A62 A(10,11,13) 122.4568 estimate D2E/DX2 ! ! A63 A(10,11,14) 86.866 estimate D2E/DX2 ! ! A64 A(13,11,14) 108.1851 estimate D2E/DX2 ! ! A65 A(1,12,5) 103.7172 estimate D2E/DX2 ! ! A66 A(1,12,10) 111.6524 estimate D2E/DX2 ! ! A67 A(5,12,8) 131.3384 estimate D2E/DX2 ! ! A68 A(5,12,10) 122.4497 estimate D2E/DX2 ! ! A69 A(5,12,16) 108.1983 estimate D2E/DX2 ! ! A70 A(8,12,10) 106.2055 estimate D2E/DX2 ! ! A71 A(10,12,16) 86.8438 estimate D2E/DX2 ! ! A72 A(2,14,15) 119.9854 estimate D2E/DX2 ! ! A73 A(2,14,16) 118.6835 estimate D2E/DX2 ! ! A74 A(6,14,15) 116.4864 estimate D2E/DX2 ! ! A75 A(6,14,16) 89.9563 estimate D2E/DX2 ! ! A76 A(11,14,15) 86.9644 estimate D2E/DX2 ! ! A77 A(11,14,16) 99.1464 estimate D2E/DX2 ! ! A78 A(15,14,16) 119.8269 estimate D2E/DX2 ! ! A79 A(1,16,14) 118.6808 estimate D2E/DX2 ! ! A80 A(1,16,17) 119.9861 estimate D2E/DX2 ! ! A81 A(8,16,14) 89.9635 estimate D2E/DX2 ! ! A82 A(8,16,17) 116.4854 estimate D2E/DX2 ! ! A83 A(12,16,14) 99.168 estimate D2E/DX2 ! ! A84 A(12,16,17) 86.9625 estimate D2E/DX2 ! ! A85 A(14,16,17) 119.8301 estimate D2E/DX2 ! ! A86 A(1,18,19) 106.9664 estimate D2E/DX2 ! ! A87 A(1,18,20) 110.5617 estimate D2E/DX2 ! ! A88 A(1,18,21) 112.2772 estimate D2E/DX2 ! ! A89 A(8,18,19) 157.9404 estimate D2E/DX2 ! ! A90 A(8,18,21) 88.1503 estimate D2E/DX2 ! ! A91 A(9,18,19) 149.5953 estimate D2E/DX2 ! ! A92 A(9,18,20) 57.1514 estimate D2E/DX2 ! ! A93 A(9,18,21) 101.3637 estimate D2E/DX2 ! ! A94 A(19,18,20) 106.8758 estimate D2E/DX2 ! ! A95 A(19,18,21) 108.8294 estimate D2E/DX2 ! ! A96 A(20,18,21) 111.0815 estimate D2E/DX2 ! ! A97 A(2,21,18) 112.2751 estimate D2E/DX2 ! ! A98 A(2,21,22) 106.9716 estimate D2E/DX2 ! ! A99 A(2,21,23) 110.5599 estimate D2E/DX2 ! ! A100 A(6,21,18) 88.1675 estimate D2E/DX2 ! ! A101 A(6,21,22) 157.9396 estimate D2E/DX2 ! ! A102 A(7,21,18) 101.3908 estimate D2E/DX2 ! ! A103 A(7,21,22) 149.5642 estimate D2E/DX2 ! ! A104 A(7,21,23) 57.1301 estimate D2E/DX2 ! ! A105 A(18,21,22) 108.8315 estimate D2E/DX2 ! ! A106 A(18,21,23) 111.0821 estimate D2E/DX2 ! ! A107 A(22,21,23) 106.8718 estimate D2E/DX2 ! ! D1 D(4,1,12,5) 17.524 estimate D2E/DX2 ! ! D2 D(4,1,12,10) 151.2447 estimate D2E/DX2 ! ! D3 D(9,1,12,5) 102.806 estimate D2E/DX2 ! ! D4 D(9,1,12,10) -123.4733 estimate D2E/DX2 ! ! D5 D(18,1,12,5) 137.605 estimate D2E/DX2 ! ! D6 D(18,1,12,10) -88.6743 estimate D2E/DX2 ! ! D7 D(4,1,16,14) -169.6154 estimate D2E/DX2 ! ! D8 D(4,1,16,17) -3.6191 estimate D2E/DX2 ! ! D9 D(9,1,16,14) -66.9982 estimate D2E/DX2 ! ! D10 D(9,1,16,17) 98.9981 estimate D2E/DX2 ! ! D11 D(18,1,16,14) 36.2302 estimate D2E/DX2 ! ! D12 D(18,1,16,17) -157.7735 estimate D2E/DX2 ! ! D13 D(4,1,18,19) -69.5389 estimate D2E/DX2 ! ! D14 D(4,1,18,20) 46.4758 estimate D2E/DX2 ! ! D15 D(4,1,18,21) 171.1442 estimate D2E/DX2 ! ! D16 D(12,1,18,19) -174.9235 estimate D2E/DX2 ! ! D17 D(12,1,18,20) -58.9089 estimate D2E/DX2 ! ! D18 D(12,1,18,21) 65.7596 estimate D2E/DX2 ! ! D19 D(16,1,18,19) 85.2177 estimate D2E/DX2 ! ! D20 D(16,1,18,20) -158.7677 estimate D2E/DX2 ! ! D21 D(16,1,18,21) -34.0992 estimate D2E/DX2 ! ! D22 D(3,2,11,10) -151.2807 estimate D2E/DX2 ! ! D23 D(3,2,11,13) -17.5435 estimate D2E/DX2 ! ! D24 D(7,2,11,10) 123.4534 estimate D2E/DX2 ! ! D25 D(7,2,11,13) -102.8093 estimate D2E/DX2 ! ! D26 D(21,2,11,10) 88.6287 estimate D2E/DX2 ! ! D27 D(21,2,11,13) -137.634 estimate D2E/DX2 ! ! D28 D(3,2,14,15) 3.6158 estimate D2E/DX2 ! ! D29 D(3,2,14,16) 169.606 estimate D2E/DX2 ! ! D30 D(7,2,14,15) -98.9959 estimate D2E/DX2 ! ! D31 D(7,2,14,16) 66.9943 estimate D2E/DX2 ! ! D32 D(21,2,14,15) 157.7835 estimate D2E/DX2 ! ! D33 D(21,2,14,16) -36.2263 estimate D2E/DX2 ! ! D34 D(3,2,21,18) -171.1753 estimate D2E/DX2 ! ! D35 D(3,2,21,22) 69.503 estimate D2E/DX2 ! ! D36 D(3,2,21,23) -46.509 estimate D2E/DX2 ! ! D37 D(11,2,21,18) -65.7747 estimate D2E/DX2 ! ! D38 D(11,2,21,22) 174.9036 estimate D2E/DX2 ! ! D39 D(11,2,21,23) 58.8917 estimate D2E/DX2 ! ! D40 D(14,2,21,18) 34.0541 estimate D2E/DX2 ! ! D41 D(14,2,21,22) -85.2676 estimate D2E/DX2 ! ! D42 D(14,2,21,23) 158.7205 estimate D2E/DX2 ! ! D43 D(21,6,7,2) -30.1727 estimate D2E/DX2 ! ! D44 D(2,6,8,1) 0.0194 estimate D2E/DX2 ! ! D45 D(2,6,8,4) 1.4689 estimate D2E/DX2 ! ! D46 D(2,6,8,9) -105.0258 estimate D2E/DX2 ! ! D47 D(2,6,8,12) 101.7409 estimate D2E/DX2 ! ! D48 D(2,6,8,16) 24.1769 estimate D2E/DX2 ! ! D49 D(2,6,8,18) -29.545 estimate D2E/DX2 ! ! D50 D(2,6,8,20) -50.6441 estimate D2E/DX2 ! ! D51 D(3,6,8,1) -1.4132 estimate D2E/DX2 ! ! D52 D(3,6,8,4) 0.0363 estimate D2E/DX2 ! ! D53 D(3,6,8,9) -106.4583 estimate D2E/DX2 ! ! D54 D(3,6,8,12) 100.3083 estimate D2E/DX2 ! ! D55 D(3,6,8,16) 22.7443 estimate D2E/DX2 ! ! D56 D(3,6,8,18) -30.9776 estimate D2E/DX2 ! ! D57 D(3,6,8,20) -52.0767 estimate D2E/DX2 ! ! D58 D(7,6,8,1) 105.0634 estimate D2E/DX2 ! ! D59 D(7,6,8,4) 106.5129 estimate D2E/DX2 ! ! D60 D(7,6,8,9) 0.0182 estimate D2E/DX2 ! ! D61 D(7,6,8,12) -153.2151 estimate D2E/DX2 ! ! D62 D(7,6,8,16) 129.2209 estimate D2E/DX2 ! ! D63 D(7,6,8,18) 75.499 estimate D2E/DX2 ! ! D64 D(7,6,8,20) 54.3999 estimate D2E/DX2 ! ! D65 D(11,6,8,1) -101.7167 estimate D2E/DX2 ! ! D66 D(11,6,8,4) -100.2672 estimate D2E/DX2 ! ! D67 D(11,6,8,9) 153.2382 estimate D2E/DX2 ! ! D68 D(11,6,8,12) 0.0049 estimate D2E/DX2 ! ! D69 D(11,6,8,16) -77.5591 estimate D2E/DX2 ! ! D70 D(11,6,8,18) -131.2811 estimate D2E/DX2 ! ! D71 D(11,6,8,20) -152.3801 estimate D2E/DX2 ! ! D72 D(14,6,8,1) -24.1503 estimate D2E/DX2 ! ! D73 D(14,6,8,4) -22.7007 estimate D2E/DX2 ! ! D74 D(14,6,8,9) -129.1954 estimate D2E/DX2 ! ! D75 D(14,6,8,12) 77.5713 estimate D2E/DX2 ! ! D76 D(14,6,8,16) 0.0073 estimate D2E/DX2 ! ! D77 D(14,6,8,18) -53.7147 estimate D2E/DX2 ! ! D78 D(14,6,8,20) -74.8137 estimate D2E/DX2 ! ! D79 D(21,6,8,1) 29.5785 estimate D2E/DX2 ! ! D80 D(21,6,8,4) 31.028 estimate D2E/DX2 ! ! D81 D(21,6,8,9) -75.4666 estimate D2E/DX2 ! ! D82 D(21,6,8,12) 131.3 estimate D2E/DX2 ! ! D83 D(21,6,8,16) 53.736 estimate D2E/DX2 ! ! D84 D(21,6,8,18) 0.0141 estimate D2E/DX2 ! ! D85 D(21,6,8,20) -21.085 estimate D2E/DX2 ! ! D86 D(23,6,8,1) 50.6867 estimate D2E/DX2 ! ! D87 D(23,6,8,4) 52.1362 estimate D2E/DX2 ! ! D88 D(23,6,8,9) -54.3584 estimate D2E/DX2 ! ! D89 D(23,6,8,12) 152.4082 estimate D2E/DX2 ! ! D90 D(23,6,8,16) 74.8442 estimate D2E/DX2 ! ! D91 D(23,6,8,18) 21.1223 estimate D2E/DX2 ! ! D92 D(23,6,8,20) 0.0232 estimate D2E/DX2 ! ! D93 D(3,6,11,10) -127.3161 estimate D2E/DX2 ! ! D94 D(3,6,11,13) 51.7696 estimate D2E/DX2 ! ! D95 D(7,6,11,10) 160.4103 estimate D2E/DX2 ! ! D96 D(7,6,11,13) -20.504 estimate D2E/DX2 ! ! D97 D(8,6,11,10) 5.2452 estimate D2E/DX2 ! ! D98 D(8,6,11,13) -175.669 estimate D2E/DX2 ! ! D99 D(21,6,11,10) -102.0674 estimate D2E/DX2 ! ! D100 D(21,6,11,13) 77.0184 estimate D2E/DX2 ! ! D101 D(23,6,11,10) -128.2744 estimate D2E/DX2 ! ! D102 D(23,6,11,13) 50.8114 estimate D2E/DX2 ! ! D103 D(3,6,14,15) 79.7015 estimate D2E/DX2 ! ! D104 D(3,6,14,16) -156.5652 estimate D2E/DX2 ! ! D105 D(7,6,14,15) 102.7857 estimate D2E/DX2 ! ! D106 D(7,6,14,16) -133.4809 estimate D2E/DX2 ! ! D107 D(8,6,14,15) -123.7479 estimate D2E/DX2 ! ! D108 D(8,6,14,16) -0.0146 estimate D2E/DX2 ! ! D109 D(21,6,14,15) 144.0092 estimate D2E/DX2 ! ! D110 D(21,6,14,16) -92.2575 estimate D2E/DX2 ! ! D111 D(23,6,14,15) 135.9925 estimate D2E/DX2 ! ! D112 D(23,6,14,16) -100.2742 estimate D2E/DX2 ! ! D113 D(3,6,21,18) 149.1782 estimate D2E/DX2 ! ! D114 D(3,6,21,22) 7.8337 estimate D2E/DX2 ! ! D115 D(8,6,21,18) -0.0251 estimate D2E/DX2 ! ! D116 D(8,6,21,22) -141.3695 estimate D2E/DX2 ! ! D117 D(11,6,21,18) 114.6684 estimate D2E/DX2 ! ! D118 D(11,6,21,22) -26.676 estimate D2E/DX2 ! ! D119 D(14,6,21,18) 88.6874 estimate D2E/DX2 ! ! D120 D(14,6,21,22) -52.6571 estimate D2E/DX2 ! ! D121 D(18,8,9,1) 30.1668 estimate D2E/DX2 ! ! D122 D(4,8,12,5) -51.7849 estimate D2E/DX2 ! ! D123 D(4,8,12,10) 127.2914 estimate D2E/DX2 ! ! D124 D(6,8,12,5) 175.6705 estimate D2E/DX2 ! ! D125 D(6,8,12,10) -5.2533 estimate D2E/DX2 ! ! D126 D(9,8,12,5) 20.4845 estimate D2E/DX2 ! ! D127 D(9,8,12,10) -160.4393 estimate D2E/DX2 ! ! D128 D(18,8,12,5) -77.0131 estimate D2E/DX2 ! ! D129 D(18,8,12,10) 102.0631 estimate D2E/DX2 ! ! D130 D(20,8,12,5) -50.8036 estimate D2E/DX2 ! ! D131 D(20,8,12,10) 128.2727 estimate D2E/DX2 ! ! D132 D(4,8,16,14) 156.5611 estimate D2E/DX2 ! ! D133 D(4,8,16,17) -79.6979 estimate D2E/DX2 ! ! D134 D(6,8,16,14) -0.0146 estimate D2E/DX2 ! ! D135 D(6,8,16,17) 123.7265 estimate D2E/DX2 ! ! D136 D(9,8,16,14) 133.4586 estimate D2E/DX2 ! ! D137 D(9,8,16,17) -102.8004 estimate D2E/DX2 ! ! D138 D(18,8,16,14) 92.2504 estimate D2E/DX2 ! ! D139 D(18,8,16,17) -144.0086 estimate D2E/DX2 ! ! D140 D(20,8,16,14) 100.2753 estimate D2E/DX2 ! ! D141 D(20,8,16,17) -135.9837 estimate D2E/DX2 ! ! D142 D(4,8,18,19) -7.9292 estimate D2E/DX2 ! ! D143 D(4,8,18,21) -149.2004 estimate D2E/DX2 ! ! D144 D(6,8,18,19) 141.2461 estimate D2E/DX2 ! ! D145 D(6,8,18,21) -0.0251 estimate D2E/DX2 ! ! D146 D(12,8,18,19) 26.5507 estimate D2E/DX2 ! ! D147 D(12,8,18,21) -114.7205 estimate D2E/DX2 ! ! D148 D(16,8,18,19) 52.5607 estimate D2E/DX2 ! ! D149 D(16,8,18,21) -88.7105 estimate D2E/DX2 ! ! D150 D(12,10,11,2) -64.2982 estimate D2E/DX2 ! ! D151 D(12,10,11,6) -8.8205 estimate D2E/DX2 ! ! D152 D(12,10,11,13) 171.9931 estimate D2E/DX2 ! ! D153 D(12,10,11,14) -78.3983 estimate D2E/DX2 ! ! D154 D(11,10,12,1) 64.3076 estimate D2E/DX2 ! ! D155 D(11,10,12,5) -171.9985 estimate D2E/DX2 ! ! D156 D(11,10,12,8) 8.8235 estimate D2E/DX2 ! ! D157 D(11,10,12,16) 78.3929 estimate D2E/DX2 ! ! D158 D(10,11,14,15) -85.487 estimate D2E/DX2 ! ! D159 D(10,11,14,16) 34.2459 estimate D2E/DX2 ! ! D160 D(13,11,14,15) 37.725 estimate D2E/DX2 ! ! D161 D(13,11,14,16) 157.4578 estimate D2E/DX2 ! ! D162 D(5,12,16,14) -157.4794 estimate D2E/DX2 ! ! D163 D(5,12,16,17) -37.7429 estimate D2E/DX2 ! ! D164 D(10,12,16,14) -34.2809 estimate D2E/DX2 ! ! D165 D(10,12,16,17) 85.4555 estimate D2E/DX2 ! ! D166 D(2,14,16,1) 0.0084 estimate D2E/DX2 ! ! D167 D(2,14,16,8) -45.0985 estimate D2E/DX2 ! ! D168 D(2,14,16,12) -74.2529 estimate D2E/DX2 ! ! D169 D(2,14,16,17) -166.0103 estimate D2E/DX2 ! ! D170 D(6,14,16,1) 45.1142 estimate D2E/DX2 ! ! D171 D(6,14,16,8) 0.0073 estimate D2E/DX2 ! ! D172 D(6,14,16,12) -29.1471 estimate D2E/DX2 ! ! D173 D(6,14,16,17) -120.9045 estimate D2E/DX2 ! ! D174 D(11,14,16,1) 74.2747 estimate D2E/DX2 ! ! D175 D(11,14,16,8) 29.1678 estimate D2E/DX2 ! ! D176 D(11,14,16,12) 0.0134 estimate D2E/DX2 ! ! D177 D(11,14,16,17) -91.744 estimate D2E/DX2 ! ! D178 D(15,14,16,1) 166.0213 estimate D2E/DX2 ! ! D179 D(15,14,16,8) 120.9144 estimate D2E/DX2 ! ! D180 D(15,14,16,12) 91.7601 estimate D2E/DX2 ! ! D181 D(15,14,16,17) 0.0026 estimate D2E/DX2 ! ! D182 D(1,18,21,2) 0.0285 estimate D2E/DX2 ! ! D183 D(1,18,21,6) -47.3922 estimate D2E/DX2 ! ! D184 D(1,18,21,7) -65.3925 estimate D2E/DX2 ! ! D185 D(1,18,21,22) 118.2562 estimate D2E/DX2 ! ! D186 D(1,18,21,23) -124.3491 estimate D2E/DX2 ! ! D187 D(8,18,21,2) 47.4332 estimate D2E/DX2 ! ! D188 D(8,18,21,6) 0.0125 estimate D2E/DX2 ! ! D189 D(8,18,21,7) -17.9878 estimate D2E/DX2 ! ! D190 D(8,18,21,22) 165.6609 estimate D2E/DX2 ! ! D191 D(8,18,21,23) -76.9445 estimate D2E/DX2 ! ! D192 D(9,18,21,2) 65.4389 estimate D2E/DX2 ! ! D193 D(9,18,21,6) 18.0182 estimate D2E/DX2 ! ! D194 D(9,18,21,7) 0.0179 estimate D2E/DX2 ! ! D195 D(9,18,21,22) -176.3334 estimate D2E/DX2 ! ! D196 D(9,18,21,23) -58.9387 estimate D2E/DX2 ! ! D197 D(19,18,21,2) -118.1925 estimate D2E/DX2 ! ! D198 D(19,18,21,6) -165.6132 estimate D2E/DX2 ! ! D199 D(19,18,21,7) 176.3865 estimate D2E/DX2 ! ! D200 D(19,18,21,22) 0.0352 estimate D2E/DX2 ! ! D201 D(19,18,21,23) 117.4298 estimate D2E/DX2 ! ! D202 D(20,18,21,2) 124.4096 estimate D2E/DX2 ! ! D203 D(20,18,21,6) 76.9889 estimate D2E/DX2 ! ! D204 D(20,18,21,7) 58.9885 estimate D2E/DX2 ! ! D205 D(20,18,21,22) -117.3628 estimate D2E/DX2 ! ! D206 D(20,18,21,23) 0.0319 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.711454 3 1 0 0.169939 0.000000 3.771920 4 1 0 0.169934 -0.000031 -1.060469 5 8 0 2.963014 1.022433 -0.884529 6 6 0 2.009283 -0.600500 2.046498 7 1 0 1.985448 -1.459392 2.677389 8 6 0 2.009236 -0.600863 0.664793 9 1 0 1.985090 -1.459875 0.034095 10 8 0 2.942184 1.384371 1.355084 11 6 0 2.678578 0.638937 2.503166 12 6 0 2.678594 0.638257 0.207437 13 8 0 2.963008 1.023590 3.594948 14 6 0 -0.086383 1.208707 2.048443 15 1 0 0.073452 2.124991 2.581704 16 6 0 -0.086290 1.208688 0.662865 17 1 0 0.073651 2.124919 0.129549 18 6 0 -0.695791 -1.220933 0.575660 19 1 0 -1.722372 -1.194663 0.225731 20 1 0 -0.254509 -2.128432 0.186394 21 6 0 -0.695457 -1.221159 2.135775 22 1 0 -1.721885 -1.195620 2.486188 23 1 0 -0.253501 -2.128528 2.524601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.711454 0.000000 3 H 3.775746 1.073996 0.000000 4 H 1.073998 3.775749 4.832389 0.000000 5 O 3.256871 4.770315 5.525318 2.979544 0.000000 6 C 2.930183 2.199997 2.592463 3.660193 3.483451 7 H 3.638715 2.464344 2.573693 4.404249 4.449983 8 C 2.200004 2.930339 3.660367 2.592405 2.438274 9 H 2.464342 3.638690 4.404241 2.573715 2.821711 10 O 3.522667 3.523162 3.929748 3.928974 2.268765 11 C 3.721406 2.761595 2.882923 4.404665 3.421176 12 C 2.761389 3.721873 4.405253 2.882425 1.192005 13 O 4.769780 3.256949 2.979981 5.524669 4.479476 14 C 2.380033 1.381310 2.120624 3.345457 4.235073 15 H 3.344574 2.130215 2.437521 4.217873 4.645425 16 C 1.381218 2.380144 3.345564 2.120503 3.424525 17 H 2.130138 3.344688 4.217988 2.437381 3.254573 18 C 1.518614 2.556642 3.529341 2.217431 4.533397 19 H 2.108255 3.251554 4.193270 2.581139 5.301041 20 H 2.151683 3.312238 4.191226 2.502980 4.628960 21 C 2.556643 1.518649 2.217456 3.529310 5.247889 22 H 3.252003 2.108350 2.581010 4.193708 6.183022 23 H 3.311873 2.151698 2.503145 4.190766 5.647714 6 7 8 9 10 6 C 0.000000 7 H 1.065968 0.000000 8 C 1.381705 2.188191 0.000000 9 H 2.188350 2.643294 1.065957 0.000000 10 O 2.299581 3.278845 2.299575 3.278837 0.000000 11 C 1.480779 2.216702 2.316190 3.313947 1.394006 12 C 2.316169 3.313796 1.480754 2.216563 1.394008 13 O 2.438228 2.821832 3.483437 4.450122 2.268829 14 C 2.768583 3.436104 3.095263 3.933183 3.111884 15 H 3.385586 4.063581 3.853841 4.795408 3.206672 16 C 3.095001 3.933073 2.768702 3.436160 3.111542 17 H 3.853476 4.795180 3.385685 4.063675 3.206062 18 C 3.140976 3.415139 2.776617 2.745453 4.542023 19 H 4.194457 4.452936 3.803981 3.721873 5.448389 20 H 3.304439 3.416150 2.772521 2.342215 4.891264 21 C 2.776473 2.745424 3.140687 3.414583 4.542103 22 H 3.803828 3.721620 4.194339 4.452444 5.448788 23 H 2.771938 2.341790 3.303426 3.414822 4.890872 11 12 13 14 15 11 C 0.000000 12 C 2.295729 0.000000 13 O 1.191992 3.421198 0.000000 14 C 2.859444 3.370432 3.424139 0.000000 15 H 3.000201 3.825479 3.254117 1.072142 0.000000 16 C 3.369840 2.859614 4.234334 1.385578 2.132386 17 H 3.824637 3.000326 4.644383 2.132419 2.452156 18 C 4.308220 3.870226 5.247932 2.905792 3.976325 19 H 5.283669 4.767435 6.182641 3.431462 4.449235 20 H 4.650673 4.032134 5.648530 3.825179 4.892512 21 C 3.870277 4.308147 4.533481 2.506561 3.462195 22 H 4.767595 5.283940 5.301176 2.940626 3.776084 23 H 4.031923 4.649895 4.628976 3.375173 4.266448 16 17 18 19 20 16 C 0.000000 17 H 1.072141 0.000000 18 C 2.506423 3.462049 0.000000 19 H 2.940059 3.775524 1.084901 0.000000 20 H 3.375158 4.266370 1.081578 1.740142 0.000000 21 C 2.905977 3.976520 1.560115 2.168761 2.194918 22 H 3.432255 4.450133 2.168785 2.260457 2.883120 23 H 3.825053 4.892352 2.194930 2.883485 2.338207 21 22 23 21 C 0.000000 22 H 1.084895 0.000000 23 H 1.081586 1.740098 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244842 -1.355725 0.301924 2 6 0 1.245465 1.355728 0.301313 3 1 0 1.090889 2.416214 0.231001 4 1 0 1.089797 -2.416174 0.232063 5 8 0 -1.876344 -2.239602 0.011797 6 6 0 -0.337585 0.690827 -1.074130 7 1 0 0.038435 1.321457 -1.846918 8 6 0 -0.337710 -0.690878 -1.074131 9 1 0 0.038353 -1.321837 -1.846615 10 8 0 -2.006097 0.000116 0.349617 11 6 0 -1.458303 1.147944 -0.221054 12 6 0 -1.458565 -1.147784 -0.221163 13 8 0 -1.875786 2.239874 0.011846 14 6 0 0.825603 0.693070 1.438247 15 1 0 0.302285 1.226625 2.206979 16 6 0 0.825208 -0.692508 1.438504 17 1 0 0.301570 -1.225531 2.207383 18 6 0 2.382306 -0.780513 -0.523602 19 1 0 3.306637 -1.130553 -0.076283 20 1 0 2.354401 -1.169999 -1.532231 21 6 0 2.382453 0.779602 -0.524297 22 1 0 3.307106 1.129904 -0.077865 23 1 0 2.354059 1.168208 -1.533260 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2383698 0.8929111 0.6713694 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 824.4076977891 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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=46074651. SCF Done: E(RHF) = -605.610798091 A.U. after 15 cycles Convg = 0.8013D-08 -V/T = 2.0020 ********************************************************************** 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 -- -20.52065 -20.46456 -20.46411 -11.34901 -11.34808 Alpha occ. eigenvalues -- -11.22811 -11.22730 -11.22308 -11.22277 -11.20351 Alpha occ. eigenvalues -- -11.20316 -11.19592 -11.19557 -1.50048 -1.43337 Alpha occ. eigenvalues -- -1.38320 -1.18347 -1.11370 -1.04949 -1.04936 Alpha occ. eigenvalues -- -0.93995 -0.87906 -0.85360 -0.83566 -0.79481 Alpha occ. eigenvalues -- -0.73458 -0.69587 -0.69508 -0.68542 -0.65382 Alpha occ. eigenvalues -- -0.65310 -0.63091 -0.61682 -0.61668 -0.60622 Alpha occ. eigenvalues -- -0.58197 -0.56944 -0.55843 -0.53491 -0.51358 Alpha occ. eigenvalues -- -0.50110 -0.48395 -0.46439 -0.45865 -0.43548 Alpha occ. eigenvalues -- -0.35988 -0.32560 Alpha virt. eigenvalues -- 0.07595 0.09437 0.18380 0.22125 0.23745 Alpha virt. eigenvalues -- 0.26779 0.27740 0.28396 0.31456 0.32217 Alpha virt. eigenvalues -- 0.32875 0.32890 0.36234 0.36626 0.36854 Alpha virt. eigenvalues -- 0.38859 0.40981 0.41332 0.42161 0.45944 Alpha virt. eigenvalues -- 0.47533 0.48001 0.56142 0.57734 0.64693 Alpha virt. eigenvalues -- 0.65916 0.68389 0.70182 0.84654 0.86124 Alpha virt. eigenvalues -- 0.87462 0.92194 0.93837 0.93885 0.96608 Alpha virt. eigenvalues -- 0.96693 0.99771 1.00465 1.02518 1.03038 Alpha virt. eigenvalues -- 1.05101 1.08952 1.09125 1.10885 1.12661 Alpha virt. eigenvalues -- 1.15840 1.16451 1.17476 1.20261 1.22870 Alpha virt. eigenvalues -- 1.27218 1.27662 1.27836 1.29244 1.30406 Alpha virt. eigenvalues -- 1.31185 1.34072 1.35507 1.36826 1.37979 Alpha virt. eigenvalues -- 1.39147 1.41319 1.45524 1.49304 1.52686 Alpha virt. eigenvalues -- 1.59209 1.62356 1.70015 1.73349 1.77909 Alpha virt. eigenvalues -- 1.83201 1.87648 1.91189 1.91336 1.94214 Alpha virt. eigenvalues -- 1.94810 1.99694 2.04000 2.04710 2.09270 Alpha virt. eigenvalues -- 2.14057 2.16477 2.43293 2.45517 2.52355 Alpha virt. eigenvalues -- 2.61952 3.26538 3.57048 3.75613 3.94226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.480897 -0.044260 0.000068 0.395327 -0.001891 -0.021779 2 C -0.044260 5.480751 0.395326 0.000069 0.000003 0.070851 3 H 0.000068 0.395326 0.412897 0.000001 0.000000 -0.013502 4 H 0.395327 0.000069 0.000001 0.412904 0.002113 0.000635 5 O -0.001891 0.000003 0.000000 0.002113 8.142958 0.003590 6 C -0.021779 0.070851 -0.013502 0.000635 0.003590 6.011013 7 H 0.000810 -0.009106 -0.000079 -0.000008 -0.000002 0.388042 8 C 0.070814 -0.021768 0.000635 -0.013511 -0.083332 0.170672 9 H -0.009103 0.000809 -0.000008 -0.000079 -0.000839 -0.024916 10 O -0.000989 -0.000984 0.000035 0.000035 -0.045410 -0.106608 11 C 0.002062 -0.018206 0.001468 -0.000047 -0.001246 0.138296 12 C -0.018214 0.002059 -0.000047 0.001469 0.576768 -0.071255 13 O 0.000003 -0.001889 0.002109 0.000000 -0.000001 -0.083343 14 C -0.108025 0.422483 -0.037176 0.003365 0.000115 -0.019368 15 H 0.002496 -0.034888 -0.001853 -0.000030 0.000000 0.001086 16 C 0.422467 -0.107996 0.003363 -0.037189 -0.001714 -0.030930 17 H -0.034892 0.002494 -0.000030 -0.001855 0.000232 -0.000164 18 C 0.266126 -0.061894 0.002165 -0.031040 0.000014 -0.005756 19 H -0.051780 0.003427 -0.000018 -0.001093 0.000000 0.000027 20 H -0.045741 0.003002 -0.000045 -0.001030 0.000001 0.001143 21 C -0.061894 0.266123 -0.031042 0.002165 0.000000 -0.033748 22 H 0.003428 -0.051759 -0.001094 -0.000018 0.000000 0.001735 23 H 0.003001 -0.045749 -0.001027 -0.000045 0.000000 -0.003443 7 8 9 10 11 12 1 C 0.000810 0.070814 -0.009103 -0.000989 0.002062 -0.018214 2 C -0.009106 -0.021768 0.000809 -0.000984 -0.018206 0.002059 3 H -0.000079 0.000635 -0.000008 0.000035 0.001468 -0.000047 4 H -0.000008 -0.013511 -0.000079 0.000035 -0.000047 0.001469 5 O -0.000002 -0.083332 -0.000839 -0.045410 -0.001246 0.576768 6 C 0.388042 0.170672 -0.024916 -0.106608 0.138296 -0.071255 7 H 0.377918 -0.024948 -0.000140 0.001413 -0.022760 0.002090 8 C -0.024948 6.011092 0.388033 -0.106579 -0.071259 0.138250 9 H -0.000140 0.388033 0.377901 0.001414 0.002089 -0.022776 10 O 0.001413 -0.106579 0.001414 8.631218 0.189580 0.189548 11 C -0.022760 -0.071259 0.002089 0.189580 4.387958 -0.082137 12 C 0.002090 0.138250 -0.022776 0.189548 -0.082137 4.388049 13 O -0.000841 0.003591 -0.000002 -0.045398 0.576762 -0.001246 14 C 0.000274 -0.030909 0.000050 0.002654 -0.021070 0.002671 15 H -0.000006 -0.000164 0.000000 -0.000193 0.000568 0.000059 16 C 0.000051 -0.019368 0.000275 0.002665 0.002668 -0.021059 17 H 0.000000 0.001086 -0.000006 -0.000192 0.000059 0.000567 18 C -0.000193 -0.033724 -0.001273 -0.000012 -0.000012 0.000421 19 H 0.000008 0.001734 0.000018 0.000000 0.000002 -0.000022 20 H -0.000140 -0.003431 0.002236 0.000000 -0.000001 0.000056 21 C -0.001274 -0.005766 -0.000193 -0.000012 0.000421 -0.000013 22 H 0.000018 0.000027 0.000008 0.000000 -0.000022 0.000002 23 H 0.002238 0.001146 -0.000140 0.000000 0.000056 -0.000001 13 14 15 16 17 18 1 C 0.000003 -0.108025 0.002496 0.422467 -0.034892 0.266126 2 C -0.001889 0.422483 -0.034888 -0.107996 0.002494 -0.061894 3 H 0.002109 -0.037176 -0.001853 0.003363 -0.000030 0.002165 4 H 0.000000 0.003365 -0.000030 -0.037189 -0.001855 -0.031040 5 O -0.000001 0.000115 0.000000 -0.001714 0.000232 0.000014 6 C -0.083343 -0.019368 0.001086 -0.030930 -0.000164 -0.005756 7 H -0.000841 0.000274 -0.000006 0.000051 0.000000 -0.000193 8 C 0.003591 -0.030909 -0.000164 -0.019368 0.001086 -0.033724 9 H -0.000002 0.000050 0.000000 0.000275 -0.000006 -0.001273 10 O -0.045398 0.002654 -0.000193 0.002665 -0.000192 -0.000012 11 C 0.576762 -0.021070 0.000568 0.002668 0.000059 -0.000012 12 C -0.001246 0.002671 0.000059 -0.021059 0.000567 0.000421 13 O 8.142950 -0.001715 0.000233 0.000115 0.000000 0.000000 14 C -0.001715 5.309727 0.401337 0.422134 -0.032381 0.010720 15 H 0.000233 0.401337 0.394733 -0.032389 -0.001446 0.000019 16 C 0.000115 0.422134 -0.032389 5.309750 0.401344 -0.103892 17 H 0.000000 -0.032381 -0.001446 0.401344 0.394721 0.001721 18 C 0.000000 0.010720 0.000019 -0.103892 0.001721 5.440708 19 H 0.000000 0.000120 -0.000005 -0.001025 -0.000037 0.396036 20 H 0.000000 -0.000371 0.000001 0.004067 -0.000020 0.387555 21 C 0.000014 -0.103850 0.001721 0.010726 0.000018 0.231448 22 H 0.000000 -0.001020 -0.000037 0.000118 -0.000005 -0.042613 23 H 0.000001 0.004065 -0.000020 -0.000370 0.000001 -0.037108 19 20 21 22 23 1 C -0.051780 -0.045741 -0.061894 0.003428 0.003001 2 C 0.003427 0.003002 0.266123 -0.051759 -0.045749 3 H -0.000018 -0.000045 -0.031042 -0.001094 -0.001027 4 H -0.001093 -0.001030 0.002165 -0.000018 -0.000045 5 O 0.000000 0.000001 0.000000 0.000000 0.000000 6 C 0.000027 0.001143 -0.033748 0.001735 -0.003443 7 H 0.000008 -0.000140 -0.001274 0.000018 0.002238 8 C 0.001734 -0.003431 -0.005766 0.000027 0.001146 9 H 0.000018 0.002236 -0.000193 0.000008 -0.000140 10 O 0.000000 0.000000 -0.000012 0.000000 0.000000 11 C 0.000002 -0.000001 0.000421 -0.000022 0.000056 12 C -0.000022 0.000056 -0.000013 0.000002 -0.000001 13 O 0.000000 0.000000 0.000014 0.000000 0.000001 14 C 0.000120 -0.000371 -0.103850 -0.001020 0.004065 15 H -0.000005 0.000001 0.001721 -0.000037 -0.000020 16 C -0.001025 0.004067 0.010726 0.000118 -0.000370 17 H -0.000037 -0.000020 0.000018 -0.000005 0.000001 18 C 0.396036 0.387555 0.231448 -0.042613 -0.037108 19 H 0.474798 -0.025831 -0.042622 -0.005509 0.002067 20 H -0.025831 0.493667 -0.037104 0.002064 -0.004235 21 C -0.042622 -0.037104 5.440710 0.396035 0.387545 22 H -0.005509 0.002064 0.396035 0.474790 -0.025842 23 H 0.002067 -0.004235 0.387545 -0.025842 0.493715 Mulliken atomic charges: 1 1 C -0.248933 2 C -0.248899 3 H 0.267855 4 H 0.267861 5 O -0.591358 6 C -0.372278 7 H 0.286636 8 C -0.372322 9 H 0.286643 10 O -0.712187 11 C 0.914771 12 C 0.914761 13 O -0.591343 14 C -0.223832 15 H 0.268779 16 C -0.223811 17 H 0.268784 18 C -0.419417 19 H 0.249704 20 H 0.224157 21 C -0.419411 22 H 0.249694 23 H 0.224145 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018928 2 C 0.018956 5 O -0.591358 6 C -0.085642 8 C -0.085679 10 O -0.712187 11 C 0.914771 12 C 0.914761 13 O -0.591343 14 C 0.044947 16 C 0.044974 18 C 0.054444 21 C 0.054429 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1865.8954 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.4435 Y= -0.0003 Z= -2.1940 Tot= 6.8068 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.2364 YY= -85.1350 ZZ= -71.2508 XY= -0.0009 XZ= 0.7277 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6957 YY= -4.5943 ZZ= 9.2899 XY= -0.0009 XZ= 0.7277 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.6148 YYY= -0.0058 ZZZ= 0.4330 XYY= 32.3412 XXY= 0.0081 XXZ= -12.5362 XZZ= -9.3181 YZZ= 0.0011 YYZ= -2.4426 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1235.5162 YYYY= -860.5437 ZZZZ= -365.7837 XXXY= -0.0215 XXXZ= 5.1099 YYYX= 0.0091 YYYZ= 0.0012 ZZZX= -23.6365 ZZZY= 0.0038 XXYY= -395.6834 XXZZ= -276.8831 YYZZ= -179.0401 XXYZ= -0.0053 YYXZ= -1.6801 ZZXY= -0.0003 N-N= 8.244076977891D+02 E-N=-3.065953099506D+03 KE= 6.043917918042D+02 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 0.007035163 -0.002137726 0.002286879 2 6 0.007040077 -0.002093953 -0.002363581 3 1 0.000001328 0.000001360 0.000004920 4 1 0.000002826 -0.000007013 -0.000005816 5 8 0.000007532 -0.000005664 0.000002156 6 6 -0.007029562 0.002092794 0.002326472 7 1 0.000000670 0.000013611 0.000010501 8 6 -0.007041150 0.002148894 -0.002341455 9 1 0.000004686 -0.000012181 0.000013451 10 8 -0.000010475 -0.000027899 0.000021591 11 6 -0.000011249 -0.000046259 -0.000005952 12 6 -0.000024223 0.000008823 -0.000015983 13 8 0.000011778 0.000025072 0.000006127 14 6 -0.000000767 -0.000010195 0.000043717 15 1 0.000000481 -0.000001426 0.000005487 16 6 -0.000009342 0.000035212 0.000000699 17 1 0.000000265 0.000002559 0.000002819 18 6 0.000004300 0.000000183 -0.000004230 19 1 0.000002165 -0.000002222 -0.000002197 20 1 0.000001354 0.000000581 -0.000003038 21 6 0.000014948 0.000004308 0.000016584 22 1 -0.000002790 0.000006084 -0.000001161 23 1 0.000001985 0.000005057 0.000002011 ------------------------------------------------------------------- Cartesian Forces: Max 0.007041150 RMS 0.001856139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001765360 RMS 0.000277165 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006509 RMS(Int)= 0.00023535 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000319 -0.000108 0.000148 2 6 0 -0.000047 0.000007 2.711458 3 1 0 0.169866 -0.000002 3.771924 4 1 0 0.170161 -0.000108 -1.060489 5 8 0 2.963057 1.022523 -0.884592 6 6 0 2.009188 -0.600478 2.046460 7 1 0 1.985388 -1.459401 2.677358 8 6 0 2.009067 -0.600818 0.664666 9 1 0 1.984988 -1.459966 0.033970 10 8 0 2.942154 1.384434 1.355025 11 6 0 2.678539 0.638978 2.503122 12 6 0 2.678588 0.638336 0.207357 13 8 0 2.963010 1.023622 3.594897 14 6 0 -0.086391 1.208716 2.048488 15 1 0 0.073411 2.125006 2.581747 16 6 0 -0.086189 1.208672 0.662980 17 1 0 0.073750 2.124911 0.129678 18 6 0 -0.695758 -1.220982 0.575705 19 1 0 -1.722335 -1.194692 0.225767 20 1 0 -0.254553 -2.128454 0.186412 21 6 0 -0.695498 -1.221159 2.135782 22 1 0 -1.721914 -1.195606 2.486232 23 1 0 -0.253577 -2.128535 2.524602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.711311 0.000000 3 H 3.775585 1.073991 0.000000 4 H 1.074149 3.775785 4.832412 0.000000 5 O 3.256740 4.770440 5.525451 2.979426 0.000000 6 C 2.929742 2.199961 2.592470 3.659999 3.483542 7 H 3.638336 2.464343 2.573720 4.404099 4.450087 8 C 2.199433 2.930339 3.660422 2.592023 2.438346 9 H 2.463989 3.638794 4.404368 2.573446 2.821901 10 O 3.522364 3.523223 3.929840 3.928818 2.268766 11 C 3.721045 2.761614 2.882983 4.404511 3.421208 12 C 2.761100 3.721971 4.405371 2.882230 1.192005 13 O 4.769464 3.256986 2.980066 5.524549 4.479489 14 C 2.380015 1.381290 2.120589 3.345565 4.235181 15 H 3.344564 2.130221 2.437516 4.217979 4.645538 16 C 1.381296 2.380033 3.345443 2.120662 3.424548 17 H 2.130230 3.344586 4.217873 2.437518 3.254551 18 C 1.518658 2.556613 3.529293 2.217539 4.533509 19 H 2.108428 3.251499 4.193201 2.581284 5.301117 20 H 2.151630 3.312247 4.191221 2.502999 4.629116 21 C 2.556572 1.518651 2.217440 3.529374 5.248028 22 H 3.252063 2.108327 2.580951 4.193852 6.183163 23 H 3.311726 2.151716 2.503152 4.190779 5.647876 6 7 8 9 10 6 C 0.000000 7 H 1.065996 0.000000 8 C 1.381794 2.188300 0.000000 9 H 2.188474 2.643388 1.066063 0.000000 10 O 2.299649 3.278928 2.299669 3.279019 0.000000 11 C 1.480819 2.216757 2.316293 3.314105 1.394032 12 C 2.316259 3.313900 1.480842 2.216758 1.394012 13 O 2.438265 2.821883 3.483542 4.450273 2.268843 14 C 2.768508 3.436072 3.095209 3.933288 3.111890 15 H 3.385561 4.063590 3.853839 4.795551 3.206709 16 C 3.094776 3.932908 2.768457 3.436139 3.111379 17 H 3.853274 4.795032 3.385449 4.063661 3.205858 18 C 3.140840 3.415015 2.776435 2.745358 4.542019 19 H 4.194314 4.452817 3.803772 3.721747 5.448355 20 H 3.304393 3.416106 2.772431 2.342149 4.891317 21 C 2.776427 2.745399 3.140650 3.414623 4.542160 22 H 3.803774 3.721586 4.194293 4.452482 5.448832 23 H 2.771945 2.341802 3.303458 3.414880 4.890968 11 12 13 14 15 11 C 0.000000 12 C 2.295765 0.000000 13 O 1.191992 3.421223 0.000000 14 C 2.859394 3.370490 3.424104 0.000000 15 H 3.000192 3.825553 3.254120 1.072142 0.000000 16 C 3.369628 2.859522 4.234146 1.385508 2.132324 17 H 3.824417 3.000187 4.644180 2.132344 2.452069 18 C 4.308163 3.870265 5.247890 2.905830 3.976362 19 H 5.283596 4.767437 6.182589 3.431470 4.449240 20 H 4.650684 4.032231 5.648545 3.825220 4.892557 21 C 3.870294 4.308248 4.533513 2.506576 3.462214 22 H 4.767596 5.284035 5.301190 2.940632 3.776080 23 H 4.031984 4.650031 4.629045 3.375185 4.266473 16 17 18 19 20 16 C 0.000000 17 H 1.072141 0.000000 18 C 2.506474 3.462093 0.000000 19 H 2.940116 3.775569 1.084901 0.000000 20 H 3.375185 4.266394 1.081534 1.740071 0.000000 21 C 2.905939 3.976479 1.560077 2.168699 2.194918 22 H 3.432258 4.450123 2.168814 2.260465 2.883145 23 H 3.824997 4.892301 2.194852 2.883393 2.338190 21 22 23 21 C 0.000000 22 H 1.084895 0.000000 23 H 1.081576 1.740069 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244400 -1.355724 0.301829 2 6 0 1.245687 1.355586 0.301313 3 1 0 1.091290 2.416089 0.230931 4 1 0 1.089281 -2.416323 0.232089 5 8 0 -1.876723 -2.239394 0.011881 6 6 0 -0.337343 0.690780 -1.074143 7 1 0 0.038788 1.321320 -1.846990 8 6 0 -0.337603 -0.691014 -1.074009 9 1 0 0.038409 -1.322068 -1.846587 10 8 0 -2.006105 0.000367 0.349567 11 6 0 -1.458103 1.148100 -0.221160 12 6 0 -1.458731 -1.147666 -0.221111 13 8 0 -1.875480 2.240095 0.011627 14 6 0 0.825636 0.693094 1.438249 15 1 0 0.302378 1.226765 2.206940 16 6 0 0.824958 -0.692413 1.438520 17 1 0 0.301203 -1.225304 2.207412 18 6 0 2.382225 -0.780822 -0.523498 19 1 0 3.306471 -1.130974 -0.076091 20 1 0 2.354379 -1.170392 -1.532049 21 6 0 2.382638 0.779255 -0.524210 22 1 0 3.307298 1.129490 -0.077741 23 1 0 2.354387 1.167798 -1.533191 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2383981 0.8929255 0.6713746 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 824.4113242750 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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=46074651. SCF Done: E(RHF) = -605.610806893 A.U. after 9 cycles Convg = 0.4717D-08 -V/T = 2.0020 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 0.007059372 -0.002157150 0.002174952 2 6 0.007113454 -0.002177096 -0.002337834 3 1 -0.000000338 -0.000000626 0.000009507 4 1 -0.000012362 -0.000004345 0.000104285 5 8 0.000003054 -0.000009601 0.000007707 6 6 -0.007065254 0.002120158 0.002363914 7 1 0.000014774 0.000029096 -0.000006187 8 6 -0.007090424 0.002140084 -0.002385818 9 1 0.000027596 0.000054358 0.000058719 10 8 -0.000020203 -0.000053622 0.000020069 11 6 -0.000011037 -0.000079739 -0.000022199 12 6 -0.000028284 -0.000017169 -0.000006321 13 8 0.000009204 0.000028774 0.000005549 14 6 -0.000007229 0.000045146 -0.000003831 15 1 -0.000006456 -0.000002877 0.000009550 16 6 -0.000010800 0.000050080 -0.000000207 17 1 -0.000004201 -0.000001043 -0.000004426 18 6 -0.000007845 0.000039193 -0.000007193 19 1 0.000008559 0.000017461 -0.000013157 20 1 0.000017836 -0.000030689 -0.000001533 21 6 0.000009330 -0.000000740 0.000031201 22 1 -0.000008075 0.000005525 -0.000010397 23 1 0.000009330 0.000004821 0.000013651 ------------------------------------------------------------------- Cartesian Forces: Max 0.007113454 RMS 0.001867395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001777916 RMS 0.000277532 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006508 RMS(Int)= 0.00023535 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000047 0.000007 -0.000005 2 6 0 0.000319 -0.000108 2.711306 3 1 0 0.170167 -0.000077 3.771939 4 1 0 0.169861 -0.000033 -1.060473 5 8 0 2.963015 1.022465 -0.884478 6 6 0 2.009114 -0.600455 2.046625 7 1 0 1.985346 -1.459484 2.677513 8 6 0 2.009140 -0.600841 0.664831 9 1 0 1.985030 -1.459883 0.034126 10 8 0 2.942154 1.384434 1.355143 11 6 0 2.678572 0.639016 2.503246 12 6 0 2.678555 0.638298 0.207481 13 8 0 2.963051 1.023680 3.595011 14 6 0 -0.086281 1.208691 2.048329 15 1 0 0.073550 2.124983 2.581576 16 6 0 -0.086299 1.208696 0.662821 17 1 0 0.073611 2.124934 0.129507 18 6 0 -0.695833 -1.220933 0.575652 19 1 0 -1.722401 -1.194649 0.225687 20 1 0 -0.254585 -2.128439 0.186393 21 6 0 -0.695423 -1.221208 2.135730 22 1 0 -1.721848 -1.195649 2.486152 23 1 0 -0.253545 -2.128550 2.524583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.711311 0.000000 3 H 3.775783 1.074147 0.000000 4 H 1.073993 3.775587 4.832412 0.000000 5 O 3.256908 4.769999 5.525198 2.979629 0.000000 6 C 2.930184 2.199426 2.592082 3.660249 3.483556 7 H 3.638819 2.463991 2.573424 4.404376 4.450133 8 C 2.199968 2.929898 3.660172 2.592411 2.438311 9 H 2.464340 3.638312 4.404091 2.573742 2.821762 10 O 3.522728 3.522859 3.929592 3.929066 2.268779 11 C 3.721504 2.761306 2.882727 4.404782 3.421201 12 C 2.761408 3.721512 4.405099 2.882485 1.192005 13 O 4.769905 3.256818 2.979863 5.524802 4.479489 14 C 2.379921 1.381388 2.120782 3.345335 4.234884 15 H 3.344473 2.130306 2.437658 4.217758 4.645221 16 C 1.381198 2.380127 3.345673 2.120468 3.424490 17 H 2.130144 3.344677 4.218093 2.437376 3.254576 18 C 1.518616 2.556571 3.529405 2.217415 4.533429 19 H 2.108233 3.251614 4.193414 2.581079 5.301055 20 H 2.151701 3.312092 4.191239 2.502987 4.629029 21 C 2.556614 1.518693 2.217564 3.529263 5.247846 22 H 3.251948 2.108523 2.581155 4.193639 6.182970 23 H 3.311881 2.151645 2.503164 4.190762 5.647730 6 7 8 9 10 6 C 0.000000 7 H 1.066074 0.000000 8 C 1.381794 2.188315 0.000000 9 H 2.188459 2.643388 1.065985 0.000000 10 O 2.299674 3.279027 2.299644 3.278920 0.000000 11 C 1.480867 2.216897 2.316280 3.314051 1.394010 12 C 2.316272 3.313954 1.480794 2.216618 1.394034 13 O 2.438301 2.822022 3.483528 4.450227 2.268830 14 C 2.768338 3.436083 3.095038 3.933018 3.111722 15 H 3.385350 4.063566 3.853639 4.795260 3.206468 16 C 3.094948 3.933178 2.768627 3.436128 3.111547 17 H 3.853475 4.795323 3.385661 4.063685 3.206099 18 C 3.140938 3.415179 2.776571 2.745427 4.542081 19 H 4.194411 4.452974 3.803927 3.721840 5.448433 20 H 3.304472 3.416208 2.772528 2.342227 4.891360 21 C 2.776292 2.745329 3.140551 3.414459 4.542099 22 H 3.803619 3.721494 4.194196 4.452324 5.448755 23 H 2.771848 2.341724 3.303379 3.414778 4.890925 11 12 13 14 15 11 C 0.000000 12 C 2.295765 0.000000 13 O 1.191992 3.421231 0.000000 14 C 2.859351 3.370221 3.424162 0.000000 15 H 3.000062 3.825259 3.254095 1.072142 0.000000 16 C 3.369898 2.859564 4.234443 1.385508 2.132312 17 H 3.824711 3.000317 4.644497 2.132357 2.452069 18 C 4.308322 3.870243 5.248071 2.905754 3.976284 19 H 5.283764 4.767436 6.182782 3.431465 4.449225 20 H 4.650809 4.032195 5.648692 3.825123 4.892461 21 C 3.870316 4.308090 4.533593 2.506612 3.462238 22 H 4.767597 5.283867 5.301251 2.940683 3.776130 23 H 4.032020 4.649906 4.629132 3.375199 4.266472 16 17 18 19 20 16 C 0.000000 17 H 1.072141 0.000000 18 C 2.506438 3.462069 0.000000 19 H 2.940065 3.775519 1.084901 0.000000 20 H 3.375171 4.266396 1.081568 1.740113 0.000000 21 C 2.906016 3.976558 1.560077 2.168790 2.194839 22 H 3.432263 4.450137 2.168722 2.260465 2.883028 23 H 3.825094 4.892397 2.194930 2.883510 2.338190 21 22 23 21 C 0.000000 22 H 1.084895 0.000000 23 H 1.081542 1.740027 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.245064 1.355583 0.301923 2 6 0 -1.245023 -1.355727 0.301219 3 1 0 -1.090373 -2.416363 0.231027 4 1 0 -1.090198 2.416049 0.231993 5 8 0 1.876037 2.239823 0.011578 6 6 0 0.337478 -0.690962 -1.074009 7 1 0 -0.038491 -1.321688 -1.846891 8 6 0 0.337468 0.690832 -1.074143 9 1 0 -0.038706 1.321699 -1.846687 10 8 0 2.006105 0.000134 0.349567 11 6 0 1.458469 -1.147825 -0.221002 12 6 0 1.458365 1.147940 -0.221269 13 8 0 1.876166 -2.239666 0.011930 14 6 0 -0.825352 -0.692976 1.438264 15 1 0 -0.301918 -1.226398 2.207008 16 6 0 -0.825241 0.692532 1.438505 17 1 0 -0.301662 1.225671 2.207345 18 6 0 -2.382491 0.780166 -0.523515 19 1 0 -3.306829 1.130140 -0.076159 20 1 0 -2.354729 1.169589 -1.532162 21 6 0 -2.382372 -0.779912 -0.524192 22 1 0 -3.306941 -1.130325 -0.077673 23 1 0 -2.354038 -1.168601 -1.533078 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2383981 0.8929255 0.6713746 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 824.4113223957 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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=46074651. SCF Done: E(RHF) = -605.610806891 A.U. after 16 cycles Convg = 0.8175D-08 -V/T = 2.0020 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 0.007108493 -0.002220857 0.002261142 2 6 0.007064321 -0.002113407 -0.002251563 3 1 -0.000013861 0.000004019 -0.000105196 4 1 0.000001168 -0.000008996 -0.000010405 5 8 0.000004957 -0.000001957 0.000002732 6 6 -0.007078769 0.002083988 0.002370782 7 1 0.000023554 0.000080126 -0.000034780 8 6 -0.007076793 0.002176261 -0.002378839 9 1 0.000018770 0.000003304 0.000030121 10 8 -0.000020269 -0.000053634 0.000023133 11 6 -0.000015311 -0.000072226 -0.000015604 12 6 -0.000024006 -0.000024656 0.000000287 13 8 0.000007299 0.000021134 0.000000580 14 6 -0.000002217 0.000004716 0.000044596 15 1 -0.000003978 -0.000005023 0.000012731 16 6 -0.000015800 0.000090538 0.000048183 17 1 -0.000006669 0.000001109 -0.000001251 18 6 -0.000001307 -0.000004842 -0.000018841 19 1 -0.000003110 -0.000002782 0.000007048 20 1 0.000008687 0.000000356 -0.000014674 21 6 0.000002742 0.000043299 0.000019526 22 1 0.000003595 0.000025767 0.000009787 23 1 0.000018505 -0.000026237 0.000000506 ------------------------------------------------------------------- Cartesian Forces: Max 0.007108493 RMS 0.001867397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001778398 RMS 0.000277568 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 -- first step. ITU= 0 Eigenvalues --- -0.02147 0.00581 0.00797 0.00908 0.02016 Eigenvalues --- 0.02261 0.02542 0.02589 0.02739 0.02883 Eigenvalues --- 0.02887 0.02953 0.03292 0.03385 0.03417 Eigenvalues --- 0.03551 0.03718 0.03719 0.03888 0.04207 Eigenvalues --- 0.04451 0.04559 0.05292 0.05950 0.06099 Eigenvalues --- 0.06727 0.06901 0.07133 0.07551 0.07804 Eigenvalues --- 0.08024 0.08191 0.08682 0.08795 0.09936 Eigenvalues --- 0.11450 0.11871 0.12725 0.13245 0.13761 Eigenvalues --- 0.15771 0.16211 0.17736 0.21518 0.23558 Eigenvalues --- 0.25921 0.27140 0.27803 0.28009 0.28693 Eigenvalues --- 0.28704 0.31125 0.32130 0.32627 0.35409 Eigenvalues --- 0.35410 0.36961 0.36961 0.38837 0.41939 Eigenvalues --- 0.45442 1.08946 1.08953 Eigenvectors required to have negative eigenvalues: R2 R8 R13 R14 R3 1 0.32385 0.32322 0.23421 0.23332 0.20252 R9 R4 R10 R19 R25 1 0.20110 0.16365 0.16208 0.14066 0.13946 RFO step: Lambda0=1.102605339D-03 Lambda=-3.19527852D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00463384 RMS(Int)= 0.00008857 Iteration 2 RMS(Cart)= 0.00004968 RMS(Int)= 0.00005582 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02956 0.00043 0.00000 0.00015 0.00016 2.02972 R2 4.15740 -0.00177 0.00000 0.07018 0.07007 4.22748 R3 4.65693 -0.00103 0.00000 0.04160 0.04159 4.69852 R4 5.21827 -0.00079 0.00000 0.03394 0.03384 5.25211 R5 2.61012 0.00019 0.00000 -0.01632 -0.01632 2.59381 R6 2.86976 0.00013 0.00000 -0.00150 -0.00143 2.86834 R7 2.02956 0.00043 0.00000 0.00020 0.00020 2.02976 R8 4.15739 -0.00176 0.00000 0.06866 0.06855 4.22594 R9 4.65694 -0.00103 0.00000 0.04016 0.04015 4.69709 R10 5.21866 -0.00079 0.00000 0.03275 0.03266 5.25132 R11 2.61030 0.00015 0.00000 -0.01652 -0.01653 2.59377 R12 2.86983 0.00013 0.00000 -0.00162 -0.00156 2.86827 R13 4.89905 -0.00109 0.00000 0.05110 0.05107 4.95011 R14 4.89893 -0.00109 0.00000 0.05200 0.05196 4.95090 R15 2.25256 0.00000 0.00000 0.00041 0.00041 2.25297 R16 2.01439 0.00039 0.00000 0.00005 0.00008 2.01446 R17 2.61104 0.00053 0.00000 -0.01887 -0.01890 2.59215 R18 2.79827 0.00036 0.00000 -0.00121 -0.00117 2.79710 R19 5.23186 -0.00093 0.00000 0.02656 0.02663 5.25849 R20 5.24677 -0.00067 0.00000 0.02540 0.02539 5.27216 R21 5.23820 -0.00025 0.00000 0.01084 0.01087 5.24907 R22 5.18810 -0.00035 0.00000 0.00388 0.00392 5.19202 R23 2.01437 0.00040 0.00000 0.00015 0.00017 2.01454 R24 2.79822 0.00036 0.00000 -0.00088 -0.00083 2.79739 R25 5.23209 -0.00093 0.00000 0.02668 0.02674 5.25883 R26 5.24705 -0.00067 0.00000 0.02552 0.02550 5.27254 R27 5.23931 -0.00024 0.00000 0.01054 0.01057 5.24988 R28 5.18815 -0.00035 0.00000 0.00388 0.00391 5.19206 R29 2.63429 0.00008 0.00000 0.00037 0.00029 2.63458 R30 2.63429 0.00009 0.00000 0.00027 0.00019 2.63449 R31 2.25254 0.00002 0.00000 0.00045 0.00045 2.25299 R32 5.40357 -0.00042 0.00000 0.00096 0.00102 5.40458 R33 5.40389 -0.00041 0.00000 0.00085 0.00091 5.40480 R34 2.02606 0.00000 0.00000 0.00007 0.00007 2.02613 R35 2.61836 -0.00039 0.00000 0.01471 0.01479 2.63315 R36 2.02605 0.00000 0.00000 0.00007 0.00007 2.02612 R37 2.05016 0.00000 0.00000 -0.00001 -0.00001 2.05015 R38 2.04389 -0.00016 0.00000 -0.00088 -0.00089 2.04299 R39 2.94819 -0.00020 0.00000 0.00120 0.00124 2.94943 R40 2.05015 0.00000 0.00000 0.00003 0.00003 2.05018 R41 2.04390 -0.00016 0.00000 -0.00093 -0.00095 2.04296 A1 1.45674 0.00006 0.00000 -0.00397 -0.00395 1.45279 A2 1.49141 0.00011 0.00000 -0.00447 -0.00445 1.48696 A3 2.07576 -0.00012 0.00000 0.00292 0.00275 2.07851 A4 2.03394 -0.00015 0.00000 0.00391 0.00370 2.03765 A5 0.86913 0.00033 0.00000 -0.00620 -0.00617 0.86296 A6 2.16770 0.00044 0.00000 -0.01600 -0.01597 2.15173 A7 2.21654 0.00049 0.00000 -0.01793 -0.01784 2.19869 A8 2.08634 -0.00006 0.00000 0.00783 0.00758 2.09392 A9 1.45672 0.00005 0.00000 -0.00383 -0.00381 1.45290 A10 1.49171 0.00011 0.00000 -0.00423 -0.00422 1.48749 A11 2.07583 -0.00013 0.00000 0.00259 0.00242 2.07825 A12 2.03394 -0.00015 0.00000 0.00371 0.00351 2.03745 A13 0.86915 0.00032 0.00000 -0.00607 -0.00605 0.86310 A14 2.16754 0.00044 0.00000 -0.01523 -0.01521 2.15234 A15 2.21634 0.00049 0.00000 -0.01732 -0.01724 2.19910 A16 2.08638 -0.00005 0.00000 0.00773 0.00749 2.09387 A17 1.87789 -0.00004 0.00000 -0.00052 -0.00054 1.87736 A18 0.86686 0.00009 0.00000 -0.00360 -0.00363 0.86323 A19 1.34577 0.00011 0.00000 -0.00887 -0.00884 1.33692 A20 2.29908 0.00015 0.00000 -0.00470 -0.00468 2.29440 A21 1.49226 0.00015 0.00000 -0.00840 -0.00842 1.48384 A22 0.81085 0.00024 0.00000 -0.00873 -0.00871 0.80213 A23 0.84893 0.00021 0.00000 -0.00572 -0.00572 0.84321 A24 0.96881 0.00014 0.00000 -0.00465 -0.00468 0.96413 A25 2.20388 -0.00013 0.00000 0.00561 0.00550 2.20938 A26 2.09671 0.00005 0.00000 0.00327 0.00308 2.09979 A27 2.10504 0.00033 0.00000 -0.01765 -0.01760 2.08744 A28 0.97097 0.00008 0.00000 -0.00764 -0.00761 0.96336 A29 1.88455 -0.00010 0.00000 0.00227 0.00224 1.88679 A30 1.57164 -0.00009 0.00000 0.00325 0.00324 1.57488 A31 1.60286 -0.00007 0.00000 0.00178 0.00178 1.60465 A32 1.74397 -0.00005 0.00000 0.00141 0.00141 1.74538 A33 2.23636 0.00031 0.00000 -0.01379 -0.01381 2.22255 A34 2.46097 0.00029 0.00000 -0.01299 -0.01304 2.44792 A35 0.93809 0.00019 0.00000 -0.00606 -0.00610 0.93199 A36 1.31005 0.00020 0.00000 -0.00785 -0.00790 1.30215 A37 1.87773 -0.00003 0.00000 -0.00051 -0.00053 1.87720 A38 0.86669 0.00009 0.00000 -0.00349 -0.00353 0.86316 A39 2.29892 0.00015 0.00000 -0.00477 -0.00475 2.29417 A40 1.34584 0.00011 0.00000 -0.00877 -0.00874 1.33710 A41 1.49194 0.00015 0.00000 -0.00852 -0.00854 1.48340 A42 0.81078 0.00025 0.00000 -0.00869 -0.00867 0.80211 A43 0.84890 0.00021 0.00000 -0.00573 -0.00573 0.84317 A44 0.96862 0.00014 0.00000 -0.00454 -0.00457 0.96405 A45 2.20419 -0.00014 0.00000 0.00544 0.00533 2.20952 A46 1.88455 -0.00010 0.00000 0.00238 0.00235 1.88690 A47 1.57135 -0.00009 0.00000 0.00317 0.00316 1.57451 A48 1.60300 -0.00006 0.00000 0.00173 0.00173 1.60473 A49 1.74439 -0.00005 0.00000 0.00127 0.00127 1.74566 A50 2.09653 0.00006 0.00000 0.00338 0.00319 2.09972 A51 2.10497 0.00033 0.00000 -0.01753 -0.01749 2.08748 A52 0.97086 0.00008 0.00000 -0.00771 -0.00767 0.96319 A53 2.23616 0.00031 0.00000 -0.01388 -0.01391 2.22225 A54 2.46044 0.00029 0.00000 -0.01299 -0.01304 2.44740 A55 0.93798 0.00020 0.00000 -0.00599 -0.00603 0.93195 A56 1.30985 0.00020 0.00000 -0.00773 -0.00778 1.30207 A57 1.93485 0.00005 0.00000 -0.00514 -0.00516 1.92969 A58 1.94900 -0.00002 0.00000 0.00041 0.00036 1.94936 A59 1.81010 0.00025 0.00000 -0.00863 -0.00858 1.80151 A60 1.85362 0.00006 0.00000 0.00117 0.00119 1.85481 A61 2.29218 -0.00002 0.00000 -0.00087 -0.00086 2.29132 A62 2.13727 -0.00004 0.00000 -0.00025 -0.00029 2.13699 A63 1.51610 -0.00005 0.00000 0.00240 0.00241 1.51850 A64 1.88819 0.00020 0.00000 -0.00719 -0.00719 1.88100 A65 1.81021 0.00025 0.00000 -0.00853 -0.00848 1.80173 A66 1.94870 -0.00002 0.00000 0.00044 0.00040 1.94910 A67 2.29229 -0.00003 0.00000 -0.00092 -0.00091 2.29137 A68 2.13715 -0.00003 0.00000 -0.00001 -0.00005 2.13711 A69 1.88842 0.00020 0.00000 -0.00681 -0.00680 1.88161 A70 1.85364 0.00005 0.00000 0.00100 0.00101 1.85465 A71 1.51571 -0.00005 0.00000 0.00238 0.00239 1.51810 A72 2.09414 0.00012 0.00000 0.00110 0.00116 2.09530 A73 2.07142 -0.00013 0.00000 0.00427 0.00422 2.07564 A74 2.03307 0.00009 0.00000 -0.00458 -0.00463 2.02844 A75 1.57003 0.00009 0.00000 -0.00320 -0.00319 1.56684 A76 1.51781 -0.00002 0.00000 -0.00442 -0.00442 1.51339 A77 1.73043 0.00007 0.00000 -0.00214 -0.00216 1.72827 A78 2.09137 -0.00003 0.00000 -0.00381 -0.00383 2.08755 A79 2.07137 -0.00013 0.00000 0.00449 0.00443 2.07580 A80 2.09415 0.00012 0.00000 0.00106 0.00112 2.09527 A81 1.57016 0.00009 0.00000 -0.00321 -0.00321 1.56695 A82 2.03305 0.00009 0.00000 -0.00465 -0.00470 2.02835 A83 1.73081 0.00007 0.00000 -0.00202 -0.00204 1.72877 A84 1.51778 -0.00002 0.00000 -0.00460 -0.00460 1.51318 A85 2.09143 -0.00003 0.00000 -0.00388 -0.00390 2.08753 A86 1.86692 0.00023 0.00000 -0.00354 -0.00351 1.86340 A87 1.92966 -0.00008 0.00000 0.00558 0.00562 1.93529 A88 1.95961 -0.00013 0.00000 0.00363 0.00355 1.96316 A89 2.75658 -0.00019 0.00000 0.01234 0.01233 2.76891 A90 1.53851 0.00006 0.00000 -0.00177 -0.00177 1.53674 A91 2.61093 -0.00015 0.00000 0.00383 0.00389 2.61482 A92 0.99748 0.00007 0.00000 -0.00455 -0.00452 0.99296 A93 1.76913 0.00009 0.00000 -0.00036 -0.00040 1.76873 A94 1.86533 -0.00014 0.00000 -0.00105 -0.00096 1.86438 A95 1.89943 0.00007 0.00000 -0.00460 -0.00470 1.89473 A96 1.93874 0.00006 0.00000 -0.00058 -0.00059 1.93815 A97 1.95957 -0.00013 0.00000 0.00352 0.00345 1.96302 A98 1.86701 0.00022 0.00000 -0.00316 -0.00314 1.86387 A99 1.92963 -0.00008 0.00000 0.00531 0.00535 1.93498 A100 1.53881 0.00007 0.00000 -0.00174 -0.00174 1.53707 A101 2.75657 -0.00020 0.00000 0.01228 0.01228 2.76884 A102 1.76960 0.00009 0.00000 -0.00034 -0.00038 1.76923 A103 2.61039 -0.00016 0.00000 0.00396 0.00402 2.61441 A104 0.99711 0.00007 0.00000 -0.00435 -0.00431 0.99279 A105 1.89947 0.00007 0.00000 -0.00473 -0.00483 1.89463 A106 1.93875 0.00006 0.00000 -0.00041 -0.00043 1.93832 A107 1.86526 -0.00014 0.00000 -0.00107 -0.00098 1.86428 D1 0.30585 -0.00012 0.00000 0.00396 0.00389 0.30974 D2 2.63972 0.00003 0.00000 -0.00242 -0.00247 2.63725 D3 1.79430 -0.00014 0.00000 0.00258 0.00255 1.79685 D4 -2.15502 0.00001 0.00000 -0.00379 -0.00381 -2.15882 D5 2.40166 -0.00005 0.00000 -0.00082 -0.00085 2.40081 D6 -1.54766 0.00009 0.00000 -0.00720 -0.00721 -1.55487 D7 -2.96035 -0.00024 0.00000 0.00809 0.00804 -2.95231 D8 -0.06316 -0.00042 0.00000 0.01520 0.01520 -0.04796 D9 -1.16934 0.00005 0.00000 -0.00659 -0.00664 -1.17598 D10 1.72784 -0.00013 0.00000 0.00052 0.00053 1.72837 D11 0.63234 0.00058 0.00000 -0.02868 -0.02881 0.60352 D12 -2.75367 0.00040 0.00000 -0.02158 -0.02164 -2.77531 D13 -1.21368 0.00041 0.00000 -0.01428 -0.01442 -1.22810 D14 0.81115 0.00033 0.00000 -0.01462 -0.01463 0.79653 D15 2.98703 0.00025 0.00000 -0.00847 -0.00845 2.97858 D16 -3.05299 0.00003 0.00000 0.00159 0.00143 -3.05156 D17 -1.02815 -0.00005 0.00000 0.00125 0.00122 -1.02693 D18 1.14772 -0.00012 0.00000 0.00740 0.00740 1.15512 D19 1.48733 -0.00039 0.00000 0.02135 0.02132 1.50865 D20 -2.77102 -0.00047 0.00000 0.02101 0.02111 -2.74991 D21 -0.59514 -0.00054 0.00000 0.02716 0.02729 -0.56786 D22 -2.64035 -0.00002 0.00000 0.00271 0.00276 -2.63759 D23 -0.30619 0.00011 0.00000 -0.00408 -0.00402 -0.31021 D24 2.15467 0.00000 0.00000 0.00411 0.00412 2.15879 D25 -1.79436 0.00014 0.00000 -0.00268 -0.00265 -1.79701 D26 1.54686 -0.00008 0.00000 0.00736 0.00737 1.55423 D27 -2.40217 0.00005 0.00000 0.00057 0.00060 -2.40157 D28 0.06311 0.00043 0.00000 -0.01439 -0.01440 0.04871 D29 2.96018 0.00025 0.00000 -0.00776 -0.00770 2.95248 D30 -1.72780 0.00014 0.00000 -0.00017 -0.00019 -1.72799 D31 1.16927 -0.00004 0.00000 0.00646 0.00651 1.17578 D32 2.75384 -0.00040 0.00000 0.02074 0.02080 2.77465 D33 -0.63227 -0.00058 0.00000 0.02737 0.02750 -0.60477 D34 -2.98757 -0.00025 0.00000 0.00814 0.00811 -2.97946 D35 1.21306 -0.00040 0.00000 0.01393 0.01406 1.22711 D36 -0.81173 -0.00033 0.00000 0.01422 0.01422 -0.79751 D37 -1.14798 0.00011 0.00000 -0.00714 -0.00714 -1.15512 D38 3.05264 -0.00004 0.00000 -0.00135 -0.00120 3.05145 D39 1.02785 0.00004 0.00000 -0.00106 -0.00103 1.02682 D40 0.59436 0.00055 0.00000 -0.02586 -0.02598 0.56838 D41 -1.48820 0.00040 0.00000 -0.02007 -0.02004 -1.50824 D42 2.77019 0.00048 0.00000 -0.01977 -0.01987 2.75032 D43 -0.52661 -0.00005 0.00000 0.00144 0.00146 -0.52515 D44 0.00034 0.00000 0.00000 -0.00002 -0.00002 0.00031 D45 0.02564 0.00000 0.00000 0.00035 0.00034 0.02598 D46 -1.83305 -0.00019 0.00000 0.01385 0.01388 -1.81917 D47 1.77571 0.00019 0.00000 -0.01186 -0.01186 1.76385 D48 0.42197 0.00010 0.00000 -0.00405 -0.00406 0.41790 D49 -0.51566 -0.00009 0.00000 0.00186 0.00189 -0.51377 D50 -0.88391 -0.00009 0.00000 0.00329 0.00333 -0.88058 D51 -0.02467 0.00000 0.00000 -0.00042 -0.00041 -0.02508 D52 0.00063 0.00000 0.00000 -0.00005 -0.00005 0.00059 D53 -1.85805 -0.00019 0.00000 0.01345 0.01349 -1.84456 D54 1.75071 0.00019 0.00000 -0.01225 -0.01225 1.73846 D55 0.39696 0.00011 0.00000 -0.00445 -0.00445 0.39251 D56 -0.54066 -0.00009 0.00000 0.00146 0.00150 -0.53916 D57 -0.90891 -0.00009 0.00000 0.00289 0.00294 -0.90597 D58 1.83370 0.00018 0.00000 -0.01382 -0.01385 1.81985 D59 1.85900 0.00018 0.00000 -0.01345 -0.01349 1.84551 D60 0.00032 0.00000 0.00000 0.00005 0.00005 0.00037 D61 -2.67411 0.00038 0.00000 -0.02565 -0.02569 -2.69980 D62 2.25533 0.00029 0.00000 -0.01785 -0.01789 2.23744 D63 1.31771 0.00010 0.00000 -0.01194 -0.01194 1.30577 D64 0.94946 0.00010 0.00000 -0.01050 -0.01049 0.93896 D65 -1.77529 -0.00019 0.00000 0.01170 0.01171 -1.76358 D66 -1.74999 -0.00019 0.00000 0.01207 0.01207 -1.73792 D67 2.67451 -0.00038 0.00000 0.02557 0.02561 2.70012 D68 0.00008 0.00000 0.00000 -0.00013 -0.00013 -0.00005 D69 -1.35366 -0.00009 0.00000 0.00767 0.00767 -1.34599 D70 -2.29129 -0.00028 0.00000 0.01358 0.01362 -2.27767 D71 -2.65954 -0.00028 0.00000 0.01501 0.01506 -2.64447 D72 -0.42150 -0.00011 0.00000 0.00406 0.00406 -0.41744 D73 -0.39620 -0.00011 0.00000 0.00443 0.00443 -0.39178 D74 -2.25488 -0.00029 0.00000 0.01792 0.01796 -2.23692 D75 1.35387 0.00009 0.00000 -0.00778 -0.00778 1.34610 D76 0.00013 0.00000 0.00000 0.00002 0.00002 0.00015 D77 -0.93750 -0.00019 0.00000 0.00593 0.00598 -0.93152 D78 -1.30575 -0.00019 0.00000 0.00737 0.00742 -1.29833 D79 0.51624 0.00009 0.00000 -0.00192 -0.00195 0.51429 D80 0.54154 0.00009 0.00000 -0.00155 -0.00159 0.53995 D81 -1.31714 -0.00010 0.00000 0.01195 0.01195 -1.30519 D82 2.29162 0.00028 0.00000 -0.01376 -0.01379 2.27782 D83 0.93787 0.00019 0.00000 -0.00595 -0.00599 0.93188 D84 0.00025 0.00000 0.00000 -0.00004 -0.00004 0.00020 D85 -0.36800 0.00000 0.00000 0.00139 0.00140 -0.36660 D86 0.88465 0.00008 0.00000 -0.00341 -0.00345 0.88120 D87 0.90995 0.00008 0.00000 -0.00304 -0.00308 0.90686 D88 -0.94873 -0.00010 0.00000 0.01046 0.01045 -0.93828 D89 2.66003 0.00027 0.00000 -0.01524 -0.01529 2.64474 D90 1.30628 0.00019 0.00000 -0.00744 -0.00749 1.29879 D91 0.36865 -0.00001 0.00000 -0.00153 -0.00153 0.36712 D92 0.00041 0.00000 0.00000 -0.00009 -0.00009 0.00031 D93 -2.22209 -0.00007 0.00000 0.00238 0.00234 -2.21974 D94 0.90355 -0.00015 0.00000 0.00635 0.00633 0.90988 D95 2.79969 -0.00028 0.00000 0.01913 0.01913 2.81881 D96 -0.35786 -0.00037 0.00000 0.02310 0.02311 -0.33475 D97 0.09155 0.00013 0.00000 -0.00530 -0.00532 0.08623 D98 -3.06600 0.00004 0.00000 -0.00133 -0.00133 -3.06734 D99 -1.78141 0.00013 0.00000 -0.00183 -0.00181 -1.78322 D100 1.34422 0.00004 0.00000 0.00214 0.00217 1.34640 D101 -2.23881 -0.00004 0.00000 0.00798 0.00783 -2.23098 D102 0.88683 -0.00012 0.00000 0.01195 0.01182 0.89864 D103 1.39105 -0.00010 0.00000 0.00862 0.00857 1.39962 D104 -2.73258 -0.00005 0.00000 0.00074 0.00072 -2.73186 D105 1.79395 0.00000 0.00000 0.00786 0.00789 1.80184 D106 -2.32968 0.00005 0.00000 -0.00002 0.00004 -2.32964 D107 -2.15981 -0.00005 0.00000 0.00783 0.00780 -2.15201 D108 -0.00025 0.00000 0.00000 -0.00005 -0.00005 -0.00030 D109 2.51343 -0.00003 0.00000 0.00783 0.00782 2.52125 D110 -1.61020 0.00002 0.00000 -0.00005 -0.00003 -1.61023 D111 2.37352 -0.00001 0.00000 0.00687 0.00686 2.38038 D112 -1.75011 0.00004 0.00000 -0.00101 -0.00099 -1.75110 D113 2.60365 0.00010 0.00000 -0.00394 -0.00391 2.59974 D114 0.13672 0.00016 0.00000 -0.01528 -0.01532 0.12141 D115 -0.00044 0.00000 0.00000 0.00007 0.00007 -0.00037 D116 -2.46736 0.00005 0.00000 -0.01127 -0.01133 -2.47870 D117 2.00134 -0.00006 0.00000 -0.00081 -0.00084 2.00051 D118 -0.46558 -0.00001 0.00000 -0.01215 -0.01224 -0.47783 D119 1.54789 -0.00004 0.00000 0.00250 0.00249 1.55037 D120 -0.91904 0.00001 0.00000 -0.00884 -0.00892 -0.92796 D121 0.52651 0.00004 0.00000 -0.00142 -0.00145 0.52506 D122 -0.90382 0.00015 0.00000 -0.00687 -0.00684 -0.91066 D123 2.22165 0.00007 0.00000 -0.00225 -0.00222 2.21944 D124 3.06603 -0.00004 0.00000 0.00091 0.00091 3.06694 D125 -0.09169 -0.00012 0.00000 0.00552 0.00554 -0.08615 D126 0.35752 0.00037 0.00000 -0.02359 -0.02361 0.33391 D127 -2.80019 0.00029 0.00000 -0.01898 -0.01898 -2.81918 D128 -1.34413 -0.00004 0.00000 -0.00259 -0.00262 -1.34675 D129 1.78134 -0.00012 0.00000 0.00202 0.00200 1.78334 D130 -0.88669 0.00012 0.00000 -0.01247 -0.01234 -0.89902 D131 2.23878 0.00004 0.00000 -0.00786 -0.00771 2.23107 D132 2.73251 0.00005 0.00000 -0.00091 -0.00089 2.73162 D133 -1.39099 0.00010 0.00000 -0.00890 -0.00885 -1.39984 D134 -0.00025 0.00000 0.00000 -0.00005 -0.00005 -0.00030 D135 2.15943 0.00005 0.00000 -0.00804 -0.00801 2.15143 D136 2.32929 -0.00007 0.00000 -0.00030 -0.00035 2.32894 D137 -1.79421 -0.00002 0.00000 -0.00828 -0.00831 -1.80252 D138 1.61007 -0.00002 0.00000 -0.00005 -0.00007 1.61001 D139 -2.51342 0.00003 0.00000 -0.00804 -0.00803 -2.52145 D140 1.75013 -0.00004 0.00000 0.00078 0.00076 1.75090 D141 -2.37336 0.00001 0.00000 -0.00721 -0.00720 -2.38056 D142 -0.13839 -0.00016 0.00000 0.01599 0.01603 -0.12236 D143 -2.60404 -0.00010 0.00000 0.00412 0.00409 -2.59995 D144 2.46521 -0.00005 0.00000 0.01194 0.01201 2.47722 D145 -0.00044 0.00000 0.00000 0.00007 0.00007 -0.00037 D146 0.46340 0.00001 0.00000 0.01276 0.01286 0.47625 D147 -2.00225 0.00007 0.00000 0.00089 0.00092 -2.00134 D148 0.91736 0.00000 0.00000 0.00958 0.00966 0.92701 D149 -1.54829 0.00006 0.00000 -0.00229 -0.00228 -1.55057 D150 -1.12222 0.00018 0.00000 -0.00639 -0.00640 -1.12861 D151 -0.15395 -0.00022 0.00000 0.00979 0.00977 -0.14418 D152 3.00185 -0.00014 0.00000 0.00626 0.00623 3.00807 D153 -1.36831 0.00005 0.00000 -0.00082 -0.00085 -1.36916 D154 1.12238 -0.00018 0.00000 0.00646 0.00647 1.12885 D155 -3.00194 0.00015 0.00000 -0.00579 -0.00576 -3.00770 D156 0.15400 0.00022 0.00000 -0.00989 -0.00986 0.14414 D157 1.36821 -0.00005 0.00000 0.00079 0.00083 1.36904 D158 -1.49203 0.00000 0.00000 0.00703 0.00705 -1.48498 D159 0.59770 -0.00003 0.00000 0.00242 0.00244 0.60014 D160 0.65842 -0.00003 0.00000 0.00654 0.00653 0.66495 D161 2.74816 -0.00006 0.00000 0.00193 0.00191 2.75007 D162 -2.74853 0.00004 0.00000 -0.00225 -0.00223 -2.75076 D163 -0.65874 0.00001 0.00000 -0.00695 -0.00694 -0.66568 D164 -0.59831 0.00003 0.00000 -0.00243 -0.00244 -0.60076 D165 1.49148 0.00000 0.00000 -0.00713 -0.00715 1.48433 D166 0.00015 0.00000 0.00000 0.00061 0.00061 0.00076 D167 -0.78712 0.00032 0.00000 -0.01626 -0.01630 -0.80342 D168 -1.29596 0.00017 0.00000 -0.01441 -0.01445 -1.31041 D169 -2.89743 0.00016 0.00000 -0.00719 -0.00724 -2.90466 D170 0.78739 -0.00032 0.00000 0.01689 0.01694 0.80433 D171 0.00013 0.00000 0.00000 0.00002 0.00002 0.00015 D172 -0.50871 -0.00015 0.00000 0.00187 0.00187 -0.50684 D173 -2.11018 -0.00016 0.00000 0.00909 0.00909 -2.10109 D174 1.29634 -0.00017 0.00000 0.01501 0.01506 1.31139 D175 0.50907 0.00015 0.00000 -0.00185 -0.00186 0.50721 D176 0.00023 0.00000 0.00000 -0.00001 -0.00001 0.00023 D177 -1.60124 -0.00001 0.00000 0.00722 0.00721 -1.59403 D178 2.89762 -0.00016 0.00000 0.00794 0.00799 2.90561 D179 2.11035 0.00016 0.00000 -0.00893 -0.00893 2.10143 D180 1.60152 0.00001 0.00000 -0.00708 -0.00708 1.59444 D181 0.00005 0.00000 0.00000 0.00014 0.00014 0.00018 D182 0.00050 0.00000 0.00000 -0.00056 -0.00056 -0.00006 D183 -0.82715 0.00039 0.00000 -0.01720 -0.01720 -0.84435 D184 -1.14131 0.00026 0.00000 -0.01463 -0.01462 -1.15594 D185 2.06396 0.00024 0.00000 -0.00541 -0.00549 2.05847 D186 -2.17030 0.00016 0.00000 -0.00985 -0.00988 -2.18018 D187 0.82787 -0.00039 0.00000 0.01661 0.01660 0.84446 D188 0.00022 0.00000 0.00000 -0.00004 -0.00004 0.00018 D189 -0.31395 -0.00013 0.00000 0.00254 0.00254 -0.31141 D190 2.89133 -0.00015 0.00000 0.01176 0.01167 2.90300 D191 -1.34293 -0.00024 0.00000 0.00731 0.00728 -1.33565 D192 1.14213 -0.00026 0.00000 0.01404 0.01404 1.15616 D193 0.31448 0.00013 0.00000 -0.00260 -0.00260 0.31188 D194 0.00031 0.00000 0.00000 -0.00003 -0.00002 0.00029 D195 -3.07760 -0.00001 0.00000 0.00919 0.00911 -3.06849 D196 -1.02867 -0.00010 0.00000 0.00475 0.00472 -1.02395 D197 -2.06285 -0.00024 0.00000 0.00461 0.00469 -2.05816 D198 -2.89050 0.00015 0.00000 -0.01204 -0.01194 -2.90244 D199 3.07852 0.00002 0.00000 -0.00946 -0.00937 3.06916 D200 0.00061 0.00000 0.00000 -0.00024 -0.00024 0.00038 D201 2.04954 -0.00009 0.00000 -0.00469 -0.00462 2.04491 D202 2.17136 -0.00015 0.00000 0.00904 0.00906 2.18042 D203 1.34371 0.00023 0.00000 -0.00760 -0.00757 1.33614 D204 1.02954 0.00010 0.00000 -0.00502 -0.00500 1.02455 D205 -2.04837 0.00009 0.00000 0.00419 0.00413 -2.04423 D206 0.00056 0.00000 0.00000 -0.00025 -0.00025 0.00031 Item Value Threshold Converged? Maximum Force 0.001765 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.033262 0.001800 NO RMS Displacement 0.004634 0.001200 NO Predicted change in Energy= 5.624124D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017601 0.007723 -0.005111 2 6 0 -0.016959 0.007530 2.716227 3 1 0 0.159740 0.006716 3.775695 4 1 0 0.159445 0.006780 -1.064500 5 8 0 2.959123 1.021948 -0.884413 6 6 0 2.024766 -0.606514 2.041529 7 1 0 1.987694 -1.461486 2.677157 8 6 0 2.024772 -0.606868 0.669824 9 1 0 1.987391 -1.462098 0.034495 10 8 0 2.945313 1.386579 1.355070 11 6 0 2.680868 0.638126 2.501183 12 6 0 2.680862 0.637649 0.209333 13 8 0 2.958855 1.023190 3.594735 14 6 0 -0.085823 1.206927 2.052423 15 1 0 0.080403 2.124133 2.582208 16 6 0 -0.085683 1.207005 0.659021 17 1 0 0.080820 2.124245 0.129386 18 6 0 -0.695481 -1.220068 0.575322 19 1 0 -1.723867 -1.202299 0.230210 20 1 0 -0.250738 -2.125673 0.186898 21 6 0 -0.695170 -1.220179 2.136095 22 1 0 -1.723472 -1.202844 2.481528 23 1 0 -0.250035 -2.125625 2.524384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.721338 0.000000 3 H 3.784963 1.074102 0.000000 4 H 1.074082 3.784841 4.840196 0.000000 5 O 3.265381 4.780242 5.530267 2.983487 0.000000 6 C 2.955890 2.236271 2.619486 3.674639 3.476499 7 H 3.657095 2.485592 2.589174 4.415688 4.449258 8 C 2.237085 2.955320 3.674407 2.619902 2.437562 9 H 2.486351 3.656352 4.415235 2.589746 2.821195 10 O 3.539801 3.539714 3.939906 3.939444 2.269015 11 C 3.736395 2.778878 2.894676 4.412512 3.418626 12 C 2.779298 3.736282 4.412831 2.894510 1.192222 13 O 4.780100 3.264783 2.983456 5.529761 4.479148 14 C 2.382476 1.372564 2.114350 3.348988 4.234491 15 H 3.344101 2.123075 2.431904 4.217572 4.638890 16 C 1.372583 2.382344 3.348818 2.114510 3.418666 17 H 2.123073 3.343919 4.217313 2.432119 3.244606 18 C 1.517858 2.559466 3.532533 2.219250 4.529193 19 H 2.104964 3.249231 4.192870 2.585539 5.302835 20 H 2.154669 3.317034 4.194644 2.506313 4.621518 21 C 2.559611 1.517825 2.219106 3.532649 5.244470 22 H 3.249437 2.105298 2.585419 4.193195 6.181096 23 H 3.317159 2.154409 2.506107 4.194630 5.641436 6 7 8 9 10 6 C 0.000000 7 H 1.066009 0.000000 8 C 1.371705 2.182002 0.000000 9 H 2.182110 2.642661 1.066048 0.000000 10 O 2.300228 3.282746 2.300171 3.282757 0.000000 11 C 1.480162 2.218069 2.309621 3.313065 1.394162 12 C 2.309837 3.313156 1.480314 2.218199 1.394110 13 O 2.437398 2.821120 3.476307 4.449237 2.268995 14 C 2.782674 3.436597 3.107418 3.936235 3.115503 15 H 3.395484 4.062442 3.859553 4.794632 3.202743 16 C 3.107117 3.936065 2.782853 3.436827 3.115070 17 H 3.859049 4.794244 3.395585 4.062742 3.201838 18 C 3.150548 3.416931 2.790111 2.747521 4.545106 19 H 4.205721 4.453135 3.821006 3.725485 5.456083 20 H 3.305362 3.413665 2.778116 2.339397 4.890325 21 C 2.789907 2.747496 3.150267 3.416340 4.545140 22 H 3.820798 3.725308 4.205566 4.452604 5.456333 23 H 2.777691 2.339199 3.304657 3.412607 4.890104 11 12 13 14 15 11 C 0.000000 12 C 2.291850 0.000000 13 O 1.192228 3.418607 0.000000 14 C 2.859982 3.372774 3.417975 0.000000 15 H 2.996197 3.821329 3.243882 1.072179 0.000000 16 C 3.372089 2.860097 4.233370 1.393402 2.137137 17 H 3.820238 2.996093 4.637246 2.137127 2.452822 18 C 4.308312 3.871014 5.244353 2.905825 3.976590 19 H 5.286414 4.773624 6.180673 3.436280 4.455607 20 H 4.646376 4.028738 5.641824 3.822774 4.889582 21 C 3.870945 4.308310 4.529044 2.503828 3.461929 22 H 4.773653 5.286629 5.302702 2.945000 3.785879 23 H 4.028529 4.645998 4.621435 3.369810 4.262977 16 17 18 19 20 16 C 0.000000 17 H 1.072178 0.000000 18 C 2.503906 3.462071 0.000000 19 H 2.944873 3.785889 1.084895 0.000000 20 H 3.369998 4.263219 1.081105 1.739139 0.000000 21 C 2.905933 3.976709 1.560773 2.165857 2.194722 22 H 3.436751 4.456183 2.165799 2.251318 2.878521 23 H 3.822697 4.889466 2.194835 2.878879 2.337486 21 22 23 21 C 0.000000 22 H 1.084910 0.000000 23 H 1.081085 1.739074 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258264 -1.360824 0.313083 2 6 0 1.258396 1.360514 0.312052 3 1 0 1.097832 2.420003 0.238595 4 1 0 1.096937 -2.420192 0.239825 5 8 0 -1.872731 -2.239455 0.017121 6 6 0 -0.351895 0.685890 -1.085358 7 1 0 0.032791 1.321261 -1.850011 8 6 0 -0.352076 -0.685815 -1.085385 9 1 0 0.032698 -1.321400 -1.849871 10 8 0 -2.009189 0.000133 0.354838 11 6 0 -1.460719 1.145992 -0.219509 12 6 0 -1.461056 -1.145858 -0.219444 13 8 0 -1.871944 2.239693 0.017390 14 6 0 0.829026 0.697054 1.434280 15 1 0 0.301298 1.227130 2.202455 16 6 0 0.828539 -0.696348 1.434596 17 1 0 0.300296 -1.225692 2.202919 18 6 0 2.380282 -0.780838 -0.528692 19 1 0 3.310786 -1.126073 -0.090547 20 1 0 2.346089 -1.169473 -1.536949 21 6 0 2.380411 0.779935 -0.529259 22 1 0 3.311178 1.125244 -0.091695 23 1 0 2.345977 1.168013 -1.537701 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2357884 0.8905026 0.6704356 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 823.7168019985 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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=46074651. SCF Done: E(RHF) = -605.610232503 A.U. after 17 cycles Convg = 0.4516D-08 -V/T = 2.0020 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 0.001603732 0.000101100 0.000600586 2 6 0.001437115 0.000119541 -0.000460075 3 1 -0.000079575 -0.000227968 -0.000083781 4 1 -0.000107807 -0.000213552 0.000075207 5 8 -0.000014452 -0.000399080 0.000634556 6 6 -0.000170378 -0.000421051 -0.000448026 7 1 -0.001351779 0.000694399 0.000123110 8 6 -0.000151437 -0.000377532 0.000335810 9 1 -0.001356274 0.000719005 -0.000095375 10 8 -0.000634289 -0.001018564 0.000021705 11 6 -0.000208113 0.001465669 0.001739127 12 6 -0.000218085 0.001307502 -0.001667697 13 8 0.000010869 -0.000418120 -0.000646630 14 6 -0.000352621 -0.000694299 0.001884791 15 1 0.000667926 -0.000098631 -0.000049559 16 6 -0.000452652 -0.000722061 -0.001960506 17 1 0.000654041 -0.000095774 0.000044797 18 6 -0.000106894 0.000325861 0.000450502 19 1 0.000025940 -0.000139135 -0.000345989 20 1 0.000411998 -0.000043628 -0.000339157 21 6 -0.000074610 0.000313782 -0.000488813 22 1 0.000055296 -0.000094008 0.000367154 23 1 0.000412048 -0.000083455 0.000308264 ------------------------------------------------------------------- Cartesian Forces: Max 0.001960506 RMS 0.000704252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001242531 RMS 0.000149091 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 --- -0.02062 0.00586 0.00778 0.00862 0.02026 Eigenvalues --- 0.02268 0.02550 0.02611 0.02761 0.02867 Eigenvalues --- 0.02907 0.02929 0.03305 0.03361 0.03419 Eigenvalues --- 0.03541 0.03703 0.03710 0.03871 0.04194 Eigenvalues --- 0.04448 0.04576 0.05285 0.05963 0.06109 Eigenvalues --- 0.06742 0.06933 0.07206 0.07580 0.07896 Eigenvalues --- 0.08048 0.08246 0.08783 0.08841 0.09988 Eigenvalues --- 0.11408 0.11859 0.12655 0.13377 0.13727 Eigenvalues --- 0.15903 0.16210 0.17825 0.21626 0.23647 Eigenvalues --- 0.26076 0.27279 0.28008 0.28155 0.28840 Eigenvalues --- 0.28848 0.31303 0.32223 0.32720 0.35409 Eigenvalues --- 0.35410 0.36961 0.36961 0.38955 0.41939 Eigenvalues --- 0.45453 1.08947 1.08955 Eigenvectors required to have negative eigenvalues: R2 R8 R13 R14 R3 1 0.31670 0.31663 0.23126 0.23035 0.17699 R9 R4 R10 R19 R25 1 0.17595 0.15048 0.14934 0.12738 0.12651 RFO step: Lambda0=4.768033669D-06 Lambda=-7.49137471D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00148703 RMS(Int)= 0.00000346 Iteration 2 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000212 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02972 -0.00002 0.00000 -0.00040 -0.00040 2.02933 R2 4.22748 -0.00023 0.00000 0.00164 0.00164 4.22911 R3 4.69852 -0.00047 0.00000 -0.00679 -0.00678 4.69174 R4 5.25211 -0.00020 0.00000 -0.00316 -0.00316 5.24895 R5 2.59381 -0.00053 0.00000 -0.00182 -0.00182 2.59199 R6 2.86834 0.00006 0.00000 -0.00020 -0.00020 2.86814 R7 2.02976 -0.00003 0.00000 -0.00043 -0.00043 2.02933 R8 4.22594 -0.00021 0.00000 0.00120 0.00120 4.22714 R9 4.69709 -0.00045 0.00000 -0.00711 -0.00711 4.68998 R10 5.25132 -0.00018 0.00000 -0.00346 -0.00347 5.24785 R11 2.59377 -0.00050 0.00000 -0.00165 -0.00165 2.59212 R12 2.86827 0.00007 0.00000 -0.00011 -0.00011 2.86817 R13 4.95011 -0.00013 0.00000 0.00153 0.00153 4.95164 R14 4.95090 -0.00013 0.00000 0.00209 0.00209 4.95298 R15 2.25297 -0.00071 0.00000 -0.00069 -0.00069 2.25228 R16 2.01446 -0.00017 0.00000 -0.00123 -0.00123 2.01324 R17 2.59215 0.00018 0.00000 -0.00033 -0.00034 2.59181 R18 2.79710 0.00039 0.00000 0.00120 0.00120 2.79830 R19 5.25849 -0.00037 0.00000 -0.00374 -0.00374 5.25476 R20 5.27216 -0.00015 0.00000 -0.00211 -0.00212 5.27005 R21 5.24907 -0.00017 0.00000 -0.00611 -0.00611 5.24296 R22 5.19202 -0.00029 0.00000 -0.00930 -0.00929 5.18272 R23 2.01454 -0.00020 0.00000 -0.00133 -0.00133 2.01321 R24 2.79739 0.00032 0.00000 0.00085 0.00085 2.79824 R25 5.25883 -0.00037 0.00000 -0.00338 -0.00338 5.25545 R26 5.27254 -0.00014 0.00000 -0.00179 -0.00179 5.27076 R27 5.24988 -0.00018 0.00000 -0.00618 -0.00618 5.24370 R28 5.19206 -0.00029 0.00000 -0.00904 -0.00903 5.18303 R29 2.63458 0.00008 0.00000 -0.00008 -0.00008 2.63451 R30 2.63449 0.00014 0.00000 0.00004 0.00004 2.63452 R31 2.25299 -0.00073 0.00000 -0.00071 -0.00071 2.25228 R32 5.40458 -0.00033 0.00000 -0.00900 -0.00900 5.39558 R33 5.40480 -0.00034 0.00000 -0.00865 -0.00865 5.39615 R34 2.02613 -0.00001 0.00000 -0.00001 -0.00001 2.02611 R35 2.63315 0.00124 0.00000 0.00396 0.00396 2.63711 R36 2.02612 0.00000 0.00000 -0.00001 -0.00001 2.02612 R37 2.05015 0.00008 0.00000 0.00025 0.00025 2.05041 R38 2.04299 0.00023 0.00000 0.00060 0.00060 2.04359 R39 2.94943 0.00029 0.00000 0.00079 0.00079 2.95023 R40 2.05018 0.00006 0.00000 0.00019 0.00019 2.05037 R41 2.04296 0.00024 0.00000 0.00064 0.00064 2.04360 A1 1.45279 0.00000 0.00000 -0.00015 -0.00015 1.45264 A2 1.48696 0.00002 0.00000 0.00052 0.00052 1.48748 A3 2.07851 -0.00002 0.00000 0.00077 0.00077 2.07927 A4 2.03765 -0.00009 0.00000 -0.00053 -0.00053 2.03712 A5 0.86296 0.00006 0.00000 0.00084 0.00084 0.86380 A6 2.15173 0.00007 0.00000 -0.00143 -0.00144 2.15030 A7 2.19869 0.00011 0.00000 -0.00065 -0.00065 2.19804 A8 2.09392 0.00005 0.00000 0.00084 0.00084 2.09476 A9 1.45290 -0.00001 0.00000 -0.00028 -0.00028 1.45263 A10 1.48749 0.00001 0.00000 0.00039 0.00039 1.48789 A11 2.07825 0.00000 0.00000 0.00091 0.00091 2.07916 A12 2.03745 -0.00007 0.00000 -0.00050 -0.00050 2.03695 A13 0.86310 0.00007 0.00000 0.00098 0.00098 0.86408 A14 2.15234 0.00006 0.00000 -0.00141 -0.00142 2.15092 A15 2.19910 0.00011 0.00000 -0.00054 -0.00054 2.19856 A16 2.09387 0.00003 0.00000 0.00072 0.00072 2.09459 A17 1.87736 0.00004 0.00000 0.00047 0.00047 1.87783 A18 0.86323 0.00005 0.00000 0.00039 0.00039 0.86362 A19 1.33692 -0.00015 0.00000 -0.00420 -0.00420 1.33273 A20 2.29440 0.00004 0.00000 0.00023 0.00023 2.29463 A21 1.48384 -0.00009 0.00000 -0.00175 -0.00175 1.48209 A22 0.80213 -0.00005 0.00000 0.00009 0.00009 0.80222 A23 0.84321 0.00001 0.00000 -0.00013 -0.00013 0.84308 A24 0.96413 -0.00001 0.00000 -0.00027 -0.00028 0.96385 A25 2.20938 0.00009 0.00000 0.00164 0.00163 2.21101 A26 2.09979 -0.00011 0.00000 0.00026 0.00025 2.10003 A27 2.08744 -0.00018 0.00000 -0.00406 -0.00406 2.08338 A28 0.96336 -0.00012 0.00000 -0.00379 -0.00379 0.95958 A29 1.88679 0.00008 0.00000 0.00084 0.00084 1.88762 A30 1.57488 0.00010 0.00000 0.00045 0.00045 1.57534 A31 1.60465 0.00001 0.00000 0.00016 0.00016 1.60481 A32 1.74538 0.00007 0.00000 0.00053 0.00053 1.74591 A33 2.22255 -0.00006 0.00000 -0.00202 -0.00202 2.22052 A34 2.44792 -0.00010 0.00000 -0.00202 -0.00202 2.44590 A35 0.93199 -0.00002 0.00000 0.00045 0.00045 0.93244 A36 1.30215 0.00001 0.00000 0.00072 0.00072 1.30287 A37 1.87720 0.00003 0.00000 0.00030 0.00030 1.87749 A38 0.86316 0.00004 0.00000 0.00028 0.00027 0.86343 A39 2.29417 0.00004 0.00000 0.00001 0.00001 2.29418 A40 1.33710 -0.00014 0.00000 -0.00417 -0.00417 1.33293 A41 1.48340 -0.00007 0.00000 -0.00167 -0.00167 1.48173 A42 0.80211 -0.00006 0.00000 -0.00005 -0.00005 0.80206 A43 0.84317 0.00001 0.00000 -0.00022 -0.00022 0.84295 A44 0.96405 -0.00002 0.00000 -0.00044 -0.00044 0.96362 A45 2.20952 0.00008 0.00000 0.00170 0.00169 2.21121 A46 1.88690 0.00007 0.00000 0.00079 0.00079 1.88768 A47 1.57451 0.00010 0.00000 0.00037 0.00037 1.57488 A48 1.60473 0.00001 0.00000 0.00008 0.00008 1.60480 A49 1.74566 0.00007 0.00000 0.00057 0.00057 1.74623 A50 2.09972 -0.00009 0.00000 0.00030 0.00029 2.10001 A51 2.08748 -0.00018 0.00000 -0.00415 -0.00415 2.08333 A52 0.96319 -0.00012 0.00000 -0.00382 -0.00382 0.95937 A53 2.22225 -0.00006 0.00000 -0.00202 -0.00202 2.22024 A54 2.44740 -0.00010 0.00000 -0.00210 -0.00210 2.44530 A55 0.93195 -0.00002 0.00000 0.00037 0.00037 0.93232 A56 1.30207 0.00000 0.00000 0.00059 0.00059 1.30266 A57 1.92969 0.00041 0.00000 0.00310 0.00310 1.93279 A58 1.94936 -0.00017 0.00000 -0.00062 -0.00062 1.94874 A59 1.80151 0.00007 0.00000 0.00046 0.00046 1.80197 A60 1.85481 -0.00030 0.00000 -0.00229 -0.00229 1.85252 A61 2.29132 0.00006 0.00000 0.00042 0.00042 2.29174 A62 2.13699 0.00024 0.00000 0.00190 0.00190 2.13889 A63 1.51850 -0.00005 0.00000 -0.00061 -0.00061 1.51789 A64 1.88100 0.00004 0.00000 0.00095 0.00095 1.88194 A65 1.80173 0.00006 0.00000 0.00034 0.00034 1.80207 A66 1.94910 -0.00017 0.00000 -0.00064 -0.00064 1.94846 A67 2.29137 0.00005 0.00000 0.00039 0.00039 2.29176 A68 2.13711 0.00023 0.00000 0.00178 0.00178 2.13888 A69 1.88161 0.00002 0.00000 0.00075 0.00075 1.88237 A70 1.85465 -0.00028 0.00000 -0.00214 -0.00214 1.85251 A71 1.51810 -0.00004 0.00000 -0.00059 -0.00059 1.51751 A72 2.09530 0.00002 0.00000 0.00060 0.00060 2.09591 A73 2.07564 -0.00008 0.00000 0.00030 0.00030 2.07594 A74 2.02844 -0.00007 0.00000 -0.00255 -0.00255 2.02589 A75 1.56684 -0.00010 0.00000 -0.00032 -0.00032 1.56652 A76 1.51339 -0.00019 0.00000 -0.00386 -0.00386 1.50953 A77 1.72827 -0.00002 0.00000 0.00049 0.00049 1.72876 A78 2.08755 0.00003 0.00000 -0.00136 -0.00136 2.08619 A79 2.07580 -0.00010 0.00000 0.00028 0.00028 2.07608 A80 2.09527 0.00003 0.00000 0.00058 0.00059 2.09586 A81 1.56695 -0.00010 0.00000 -0.00051 -0.00051 1.56645 A82 2.02835 -0.00007 0.00000 -0.00252 -0.00252 2.02583 A83 1.72877 -0.00004 0.00000 0.00016 0.00016 1.72892 A84 1.51318 -0.00018 0.00000 -0.00370 -0.00370 1.50948 A85 2.08753 0.00003 0.00000 -0.00134 -0.00135 2.08618 A86 1.86340 -0.00002 0.00000 0.00039 0.00039 1.86379 A87 1.93529 -0.00015 0.00000 -0.00194 -0.00194 1.93335 A88 1.96316 -0.00001 0.00000 0.00049 0.00048 1.96364 A89 2.76891 -0.00007 0.00000 0.00063 0.00062 2.76954 A90 1.53674 -0.00001 0.00000 -0.00019 -0.00019 1.53655 A91 2.61482 -0.00008 0.00000 -0.00245 -0.00244 2.61238 A92 0.99296 -0.00002 0.00000 -0.00224 -0.00224 0.99073 A93 1.76873 0.00000 0.00000 0.00055 0.00054 1.76927 A94 1.86438 -0.00003 0.00000 -0.00120 -0.00120 1.86318 A95 1.89473 0.00009 0.00000 0.00161 0.00161 1.89633 A96 1.93815 0.00011 0.00000 0.00064 0.00064 1.93878 A97 1.96302 0.00000 0.00000 0.00062 0.00062 1.96364 A98 1.86387 -0.00004 0.00000 0.00006 0.00006 1.86393 A99 1.93498 -0.00014 0.00000 -0.00169 -0.00169 1.93329 A100 1.53707 -0.00001 0.00000 -0.00005 -0.00005 1.53703 A101 2.76884 -0.00009 0.00000 0.00029 0.00029 2.76913 A102 1.76923 0.00001 0.00000 0.00070 0.00070 1.76993 A103 2.61441 -0.00010 0.00000 -0.00256 -0.00256 2.61185 A104 0.99279 -0.00002 0.00000 -0.00207 -0.00206 0.99073 A105 1.89463 0.00010 0.00000 0.00161 0.00161 1.89624 A106 1.93832 0.00009 0.00000 0.00041 0.00041 1.93873 A107 1.86428 -0.00002 0.00000 -0.00103 -0.00103 1.86325 D1 0.30974 0.00003 0.00000 0.00019 0.00019 0.30993 D2 2.63725 0.00025 0.00000 0.00229 0.00229 2.63954 D3 1.79685 0.00001 0.00000 -0.00045 -0.00045 1.79640 D4 -2.15882 0.00023 0.00000 0.00164 0.00164 -2.15718 D5 2.40081 -0.00003 0.00000 -0.00028 -0.00028 2.40052 D6 -1.55487 0.00019 0.00000 0.00181 0.00181 -1.55306 D7 -2.95231 -0.00005 0.00000 -0.00020 -0.00020 -2.95251 D8 -0.04796 -0.00021 0.00000 -0.00268 -0.00268 -0.05064 D9 -1.17598 -0.00002 0.00000 -0.00082 -0.00082 -1.17680 D10 1.72837 -0.00018 0.00000 -0.00329 -0.00329 1.72508 D11 0.60352 0.00011 0.00000 -0.00298 -0.00298 0.60054 D12 -2.77531 -0.00005 0.00000 -0.00545 -0.00546 -2.78077 D13 -1.22810 0.00010 0.00000 0.00229 0.00229 -1.22581 D14 0.79653 -0.00002 0.00000 0.00008 0.00008 0.79661 D15 2.97858 0.00001 0.00000 -0.00021 -0.00021 2.97837 D16 -3.05156 0.00007 0.00000 0.00248 0.00248 -3.04908 D17 -1.02693 -0.00005 0.00000 0.00027 0.00027 -1.02666 D18 1.15512 -0.00002 0.00000 -0.00002 -0.00002 1.15510 D19 1.50865 -0.00004 0.00000 0.00529 0.00529 1.51394 D20 -2.74991 -0.00017 0.00000 0.00308 0.00308 -2.74682 D21 -0.56786 -0.00014 0.00000 0.00279 0.00279 -0.56506 D22 -2.63759 -0.00027 0.00000 -0.00256 -0.00256 -2.64015 D23 -0.31021 -0.00003 0.00000 -0.00020 -0.00020 -0.31041 D24 2.15879 -0.00025 0.00000 -0.00185 -0.00185 2.15694 D25 -1.79701 -0.00002 0.00000 0.00051 0.00050 -1.79650 D26 1.55423 -0.00021 0.00000 -0.00206 -0.00206 1.55217 D27 -2.40157 0.00002 0.00000 0.00030 0.00030 -2.40127 D28 0.04871 0.00020 0.00000 0.00267 0.00267 0.05138 D29 2.95248 0.00004 0.00000 0.00036 0.00036 2.95284 D30 -1.72799 0.00016 0.00000 0.00333 0.00333 -1.72466 D31 1.17578 0.00001 0.00000 0.00102 0.00102 1.17680 D32 2.77465 0.00007 0.00000 0.00559 0.00559 2.78024 D33 -0.60477 -0.00009 0.00000 0.00328 0.00328 -0.60149 D34 -2.97946 0.00000 0.00000 0.00026 0.00026 -2.97920 D35 1.22711 -0.00010 0.00000 -0.00211 -0.00210 1.22501 D36 -0.79751 0.00002 0.00000 -0.00003 -0.00003 -0.79755 D37 -1.15512 0.00002 0.00000 0.00000 0.00000 -1.15513 D38 3.05145 -0.00007 0.00000 -0.00237 -0.00237 3.04908 D39 1.02682 0.00005 0.00000 -0.00030 -0.00030 1.02652 D40 0.56838 0.00011 0.00000 -0.00291 -0.00291 0.56547 D41 -1.50824 0.00001 0.00000 -0.00528 -0.00528 -1.51351 D42 2.75032 0.00013 0.00000 -0.00320 -0.00321 2.74711 D43 -0.52515 -0.00006 0.00000 -0.00086 -0.00086 -0.52601 D44 0.00031 0.00000 0.00000 -0.00002 -0.00002 0.00030 D45 0.02598 -0.00004 0.00000 -0.00051 -0.00051 0.02547 D46 -1.81917 0.00006 0.00000 0.00457 0.00457 -1.81460 D47 1.76385 -0.00006 0.00000 -0.00212 -0.00212 1.76173 D48 0.41790 -0.00005 0.00000 0.00019 0.00019 0.41810 D49 -0.51377 -0.00003 0.00000 -0.00019 -0.00019 -0.51396 D50 -0.88058 -0.00007 0.00000 -0.00045 -0.00045 -0.88102 D51 -0.02508 0.00004 0.00000 0.00050 0.00050 -0.02458 D52 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D53 -1.84456 0.00010 0.00000 0.00508 0.00509 -1.83947 D54 1.73846 -0.00002 0.00000 -0.00160 -0.00160 1.73686 D55 0.39251 0.00000 0.00000 0.00071 0.00071 0.39322 D56 -0.53916 0.00001 0.00000 0.00033 0.00033 -0.53883 D57 -0.90597 -0.00002 0.00000 0.00007 0.00007 -0.90590 D58 1.81985 -0.00006 0.00000 -0.00447 -0.00448 1.81538 D59 1.84551 -0.00010 0.00000 -0.00497 -0.00497 1.84055 D60 0.00037 0.00000 0.00000 0.00011 0.00011 0.00048 D61 -2.69980 -0.00012 0.00000 -0.00657 -0.00658 -2.70637 D62 2.23744 -0.00010 0.00000 -0.00426 -0.00426 2.23318 D63 1.30577 -0.00008 0.00000 -0.00464 -0.00465 1.30112 D64 0.93896 -0.00012 0.00000 -0.00490 -0.00491 0.93406 D65 -1.76358 0.00006 0.00000 0.00207 0.00207 -1.76151 D66 -1.73792 0.00002 0.00000 0.00158 0.00158 -1.73634 D67 2.70012 0.00012 0.00000 0.00666 0.00666 2.70678 D68 -0.00005 0.00000 0.00000 -0.00003 -0.00003 -0.00008 D69 -1.34599 0.00002 0.00000 0.00228 0.00228 -1.34371 D70 -2.27767 0.00004 0.00000 0.00190 0.00190 -2.27577 D71 -2.64447 0.00000 0.00000 0.00164 0.00164 -2.64283 D72 -0.41744 0.00004 0.00000 -0.00027 -0.00027 -0.41771 D73 -0.39178 0.00000 0.00000 -0.00077 -0.00077 -0.39254 D74 -2.23692 0.00010 0.00000 0.00431 0.00432 -2.23260 D75 1.34610 -0.00002 0.00000 -0.00237 -0.00237 1.34372 D76 0.00015 0.00000 0.00000 -0.00006 -0.00006 0.00009 D77 -0.93152 0.00002 0.00000 -0.00044 -0.00044 -0.93197 D78 -1.29833 -0.00002 0.00000 -0.00071 -0.00070 -1.29903 D79 0.51429 0.00003 0.00000 0.00019 0.00019 0.51448 D80 0.53995 -0.00002 0.00000 -0.00030 -0.00030 0.53965 D81 -1.30519 0.00009 0.00000 0.00478 0.00478 -1.30041 D82 2.27782 -0.00003 0.00000 -0.00191 -0.00191 2.27591 D83 0.93188 -0.00002 0.00000 0.00040 0.00040 0.93228 D84 0.00020 0.00000 0.00000 0.00002 0.00002 0.00022 D85 -0.36660 -0.00004 0.00000 -0.00024 -0.00024 -0.36684 D86 0.88120 0.00007 0.00000 0.00052 0.00052 0.88172 D87 0.90686 0.00003 0.00000 0.00003 0.00003 0.90689 D88 -0.93828 0.00013 0.00000 0.00511 0.00511 -0.93317 D89 2.64474 0.00001 0.00000 -0.00158 -0.00158 2.64316 D90 1.29879 0.00003 0.00000 0.00073 0.00073 1.29952 D91 0.36712 0.00004 0.00000 0.00035 0.00035 0.36747 D92 0.00031 0.00001 0.00000 0.00009 0.00009 0.00040 D93 -2.21974 0.00000 0.00000 -0.00093 -0.00092 -2.22067 D94 0.90988 0.00003 0.00000 0.00208 0.00208 0.91196 D95 2.81881 0.00020 0.00000 0.00530 0.00530 2.82411 D96 -0.33475 0.00023 0.00000 0.00830 0.00830 -0.32645 D97 0.08623 0.00003 0.00000 -0.00116 -0.00116 0.08507 D98 -3.06734 0.00006 0.00000 0.00185 0.00185 -3.06549 D99 -1.78322 -0.00002 0.00000 -0.00097 -0.00097 -1.78419 D100 1.34640 0.00001 0.00000 0.00204 0.00204 1.34844 D101 -2.23098 -0.00012 0.00000 -0.00080 -0.00080 -2.23178 D102 0.89864 -0.00009 0.00000 0.00221 0.00221 0.90085 D103 1.39962 0.00006 0.00000 0.00338 0.00337 1.40299 D104 -2.73186 0.00001 0.00000 0.00081 0.00081 -2.73105 D105 1.80184 -0.00004 0.00000 0.00246 0.00246 1.80430 D106 -2.32964 -0.00009 0.00000 -0.00011 -0.00010 -2.32974 D107 -2.15201 0.00005 0.00000 0.00269 0.00269 -2.14932 D108 -0.00030 0.00001 0.00000 0.00012 0.00012 -0.00018 D109 2.52125 0.00011 0.00000 0.00284 0.00284 2.52409 D110 -1.61023 0.00006 0.00000 0.00027 0.00027 -1.60996 D111 2.38038 0.00001 0.00000 0.00230 0.00230 2.38268 D112 -1.75110 -0.00004 0.00000 -0.00027 -0.00027 -1.75137 D113 2.59974 0.00004 0.00000 0.00033 0.00033 2.60007 D114 0.12141 -0.00006 0.00000 -0.00724 -0.00724 0.11417 D115 -0.00037 0.00000 0.00000 -0.00003 -0.00003 -0.00040 D116 -2.47870 -0.00011 0.00000 -0.00760 -0.00760 -2.48630 D117 2.00051 0.00009 0.00000 0.00042 0.00042 2.00093 D118 -0.47783 -0.00001 0.00000 -0.00715 -0.00715 -0.48498 D119 1.55037 0.00011 0.00000 0.00043 0.00043 1.55081 D120 -0.92796 0.00001 0.00000 -0.00714 -0.00714 -0.93510 D121 0.52506 0.00005 0.00000 0.00079 0.00079 0.52586 D122 -0.91066 -0.00003 0.00000 -0.00202 -0.00202 -0.91268 D123 2.21944 -0.00001 0.00000 0.00076 0.00076 2.22019 D124 3.06694 -0.00005 0.00000 -0.00157 -0.00157 3.06537 D125 -0.08615 -0.00004 0.00000 0.00121 0.00121 -0.08495 D126 0.33391 -0.00021 0.00000 -0.00817 -0.00817 0.32575 D127 -2.81918 -0.00020 0.00000 -0.00539 -0.00539 -2.82457 D128 -1.34675 -0.00001 0.00000 -0.00192 -0.00192 -1.34867 D129 1.78334 0.00001 0.00000 0.00086 0.00086 1.78420 D130 -0.89902 0.00010 0.00000 -0.00205 -0.00205 -0.90108 D131 2.23107 0.00011 0.00000 0.00072 0.00072 2.23179 D132 2.73162 0.00000 0.00000 -0.00063 -0.00063 2.73099 D133 -1.39984 -0.00006 0.00000 -0.00329 -0.00328 -1.40312 D134 -0.00030 0.00001 0.00000 0.00012 0.00012 -0.00018 D135 2.15143 -0.00005 0.00000 -0.00253 -0.00253 2.14890 D136 2.32894 0.00009 0.00000 0.00032 0.00031 2.32925 D137 -1.80252 0.00004 0.00000 -0.00234 -0.00234 -1.80486 D138 1.61001 -0.00006 0.00000 -0.00006 -0.00006 1.60994 D139 -2.52145 -0.00011 0.00000 -0.00272 -0.00272 -2.52417 D140 1.75090 0.00005 0.00000 0.00059 0.00059 1.75149 D141 -2.38056 0.00000 0.00000 -0.00207 -0.00207 -2.38262 D142 -0.12236 0.00006 0.00000 0.00781 0.00781 -0.11455 D143 -2.59995 -0.00004 0.00000 -0.00024 -0.00024 -2.60019 D144 2.47722 0.00010 0.00000 0.00802 0.00802 2.48524 D145 -0.00037 0.00000 0.00000 -0.00003 -0.00003 -0.00040 D146 0.47625 0.00003 0.00000 0.00770 0.00770 0.48395 D147 -2.00134 -0.00008 0.00000 -0.00035 -0.00035 -2.00169 D148 0.92701 -0.00002 0.00000 0.00760 0.00760 0.93461 D149 -1.55057 -0.00012 0.00000 -0.00045 -0.00045 -1.55103 D150 -1.12861 0.00001 0.00000 0.00077 0.00077 -1.12785 D151 -0.14418 -0.00010 0.00000 0.00170 0.00170 -0.14248 D152 3.00807 -0.00012 0.00000 -0.00097 -0.00097 3.00711 D153 -1.36916 -0.00006 0.00000 0.00008 0.00008 -1.36908 D154 1.12885 0.00000 0.00000 -0.00067 -0.00067 1.12818 D155 -3.00770 0.00011 0.00000 0.00076 0.00076 -3.00693 D156 0.14414 0.00010 0.00000 -0.00170 -0.00170 0.14243 D157 1.36904 0.00008 0.00000 -0.00005 -0.00005 1.36899 D158 -1.48498 -0.00020 0.00000 0.00043 0.00043 -1.48455 D159 0.60014 -0.00020 0.00000 -0.00151 -0.00151 0.59863 D160 0.66495 0.00005 0.00000 0.00237 0.00237 0.66732 D161 2.75007 0.00005 0.00000 0.00043 0.00043 2.75050 D162 -2.75076 -0.00004 0.00000 -0.00028 -0.00028 -2.75105 D163 -0.66568 -0.00004 0.00000 -0.00220 -0.00220 -0.66788 D164 -0.60076 0.00020 0.00000 0.00150 0.00150 -0.59925 D165 1.48433 0.00020 0.00000 -0.00041 -0.00041 1.48392 D166 0.00076 -0.00001 0.00000 -0.00014 -0.00014 0.00062 D167 -0.80342 0.00001 0.00000 -0.00174 -0.00174 -0.80516 D168 -1.31041 -0.00007 0.00000 -0.00239 -0.00239 -1.31280 D169 -2.90466 0.00015 0.00000 0.00205 0.00205 -2.90261 D170 0.80433 -0.00002 0.00000 0.00153 0.00153 0.80586 D171 0.00015 0.00000 0.00000 -0.00006 -0.00006 0.00009 D172 -0.50684 -0.00008 0.00000 -0.00072 -0.00072 -0.50756 D173 -2.10109 0.00014 0.00000 0.00372 0.00372 -2.09737 D174 1.31139 0.00007 0.00000 0.00226 0.00226 1.31366 D175 0.50721 0.00009 0.00000 0.00067 0.00067 0.50789 D176 0.00023 0.00001 0.00000 0.00001 0.00001 0.00024 D177 -1.59403 0.00023 0.00000 0.00446 0.00446 -1.58957 D178 2.90561 -0.00016 0.00000 -0.00218 -0.00217 2.90343 D179 2.10143 -0.00014 0.00000 -0.00377 -0.00377 2.09766 D180 1.59444 -0.00022 0.00000 -0.00442 -0.00442 1.59002 D181 0.00018 0.00000 0.00000 0.00002 0.00002 0.00020 D182 -0.00006 0.00000 0.00000 -0.00002 -0.00002 -0.00008 D183 -0.84435 0.00005 0.00000 -0.00094 -0.00094 -0.84528 D184 -1.15594 0.00009 0.00000 -0.00055 -0.00055 -1.15649 D185 2.05847 0.00002 0.00000 0.00147 0.00147 2.05994 D186 -2.18018 0.00011 0.00000 0.00143 0.00143 -2.17875 D187 0.84446 -0.00004 0.00000 0.00094 0.00094 0.84540 D188 0.00018 0.00000 0.00000 0.00002 0.00002 0.00020 D189 -0.31141 0.00004 0.00000 0.00040 0.00040 -0.31101 D190 2.90300 -0.00003 0.00000 0.00243 0.00243 2.90542 D191 -1.33565 0.00006 0.00000 0.00238 0.00238 -1.33327 D192 1.15616 -0.00008 0.00000 0.00050 0.00050 1.15667 D193 0.31188 -0.00004 0.00000 -0.00042 -0.00042 0.31146 D194 0.00029 0.00000 0.00000 -0.00003 -0.00003 0.00026 D195 -3.06849 -0.00007 0.00000 0.00199 0.00199 -3.06650 D196 -1.02395 0.00002 0.00000 0.00195 0.00195 -1.02200 D197 -2.05816 -0.00002 0.00000 -0.00183 -0.00183 -2.05999 D198 -2.90244 0.00002 0.00000 -0.00275 -0.00275 -2.90519 D199 3.06916 0.00006 0.00000 -0.00237 -0.00237 3.06679 D200 0.00038 -0.00001 0.00000 -0.00034 -0.00034 0.00003 D201 2.04491 0.00008 0.00000 -0.00039 -0.00039 2.04453 D202 2.18042 -0.00011 0.00000 -0.00172 -0.00172 2.17870 D203 1.33614 -0.00007 0.00000 -0.00264 -0.00264 1.33350 D204 1.02455 -0.00003 0.00000 -0.00225 -0.00225 1.02229 D205 -2.04423 -0.00010 0.00000 -0.00023 -0.00023 -2.04446 D206 0.00031 -0.00001 0.00000 -0.00027 -0.00027 0.00004 Item Value Threshold Converged? Maximum Force 0.001243 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.011816 0.001800 NO RMS Displacement 0.001487 0.001200 NO Predicted change in Energy=-3.516896D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018282 0.008135 -0.006044 2 6 0 -0.017479 0.007942 2.717202 3 1 0 0.158927 0.006116 3.776485 4 1 0 0.158366 0.006272 -1.065287 5 8 0 2.956951 1.022184 -0.885286 6 6 0 2.024375 -0.606838 2.041455 7 1 0 1.983259 -1.460053 2.678105 8 6 0 2.024467 -0.607222 0.669927 9 1 0 1.983029 -1.460635 0.033589 10 8 0 2.942054 1.385909 1.355148 11 6 0 2.678336 0.639170 2.502495 12 6 0 2.678367 0.638524 0.208203 13 8 0 2.956727 1.023506 3.595794 14 6 0 -0.083681 1.206510 2.053431 15 1 0 0.086656 2.123711 2.581900 16 6 0 -0.083710 1.206550 0.657931 17 1 0 0.086793 2.123752 0.129510 18 6 0 -0.694926 -1.219879 0.575085 19 1 0 -1.722948 -1.204844 0.228339 20 1 0 -0.247895 -2.124404 0.185893 21 6 0 -0.694525 -1.219967 2.136277 22 1 0 -1.722383 -1.205004 2.483454 23 1 0 -0.247253 -2.124539 2.525090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.723246 0.000000 3 H 3.786678 1.073873 0.000000 4 H 1.073873 3.786574 4.841772 0.000000 5 O 3.263950 4.780569 5.531134 2.982710 0.000000 6 C 2.956838 2.236907 2.620294 3.675559 3.476956 7 H 3.656008 2.481831 2.585396 4.415124 4.450543 8 C 2.237950 2.956231 3.675204 2.621006 2.437864 9 H 2.482761 3.655205 4.414519 2.586260 2.820860 10 O 3.537611 3.537347 3.938591 3.938378 2.269815 11 C 3.736673 2.777043 2.893308 4.413602 3.420729 12 C 2.777627 3.736348 4.413633 2.893428 1.191856 13 O 4.780679 3.263311 2.982519 5.530937 4.481081 14 C 2.383656 1.371692 2.113935 3.350456 4.232668 15 H 3.344268 2.122648 2.432379 4.217898 4.633933 16 C 1.371620 2.383620 3.350417 2.113941 3.414840 17 H 2.122557 3.344200 4.217821 2.432362 3.237448 18 C 1.517754 2.560301 3.532858 2.218642 4.527222 19 H 2.105264 3.251755 4.194904 2.584493 5.301062 20 H 2.153436 3.317758 4.194874 2.504052 4.617302 21 C 2.560289 1.517770 2.218544 3.532859 5.243125 22 H 3.251656 2.105367 2.584195 4.194993 6.181014 23 H 3.317735 2.153410 2.504128 4.194721 5.639100 6 7 8 9 10 6 C 0.000000 7 H 1.065359 0.000000 8 C 1.371528 2.182154 0.000000 9 H 2.182248 2.644516 1.065344 0.000000 10 O 2.298737 3.281616 2.298709 3.281625 0.000000 11 C 1.480797 2.218267 2.310702 3.314835 1.394121 12 C 2.310724 3.314758 1.480763 2.218211 1.394130 13 O 2.437883 2.820967 3.476935 4.450657 2.269813 14 C 2.780697 3.431183 3.106122 3.932520 3.110443 15 H 3.391568 4.055826 3.856001 4.789328 3.194146 16 C 3.105888 3.932459 2.781065 3.431485 3.110230 17 H 3.855629 4.789110 3.391880 4.056198 3.193606 18 C 3.149707 3.413656 2.789165 2.742740 4.541614 19 H 4.205642 4.449995 3.820375 3.719895 5.453801 20 H 3.302927 3.410357 2.774844 2.332554 4.885205 21 C 2.788788 2.742580 3.149374 3.412992 4.541527 22 H 3.819864 3.719505 4.205366 4.449411 5.453703 23 H 2.774457 2.332410 3.302210 3.409179 4.885047 11 12 13 14 15 11 C 0.000000 12 C 2.294293 0.000000 13 O 1.191855 3.420741 0.000000 14 C 2.855219 3.369924 3.414156 0.000000 15 H 2.987804 3.815388 3.236626 1.072172 0.000000 16 C 3.369457 2.855518 4.231880 1.395500 2.138192 17 H 3.814596 2.988035 4.632731 2.138192 2.452390 18 C 4.306956 3.868769 5.243284 2.906285 3.977157 19 H 5.286159 4.771791 6.180992 3.439881 4.460179 20 H 4.644009 4.024585 5.639714 3.822257 4.888687 21 C 3.868682 4.306724 4.527141 2.503554 3.462515 22 H 4.771547 5.286016 5.300719 2.947144 3.789809 23 H 4.024633 4.643462 4.617584 3.368249 4.261731 16 17 18 19 20 16 C 0.000000 17 H 1.072175 0.000000 18 C 2.503599 3.462584 0.000000 19 H 2.947281 3.790049 1.085029 0.000000 20 H 3.368239 4.261692 1.081421 1.738727 0.000000 21 C 2.906301 3.977188 1.561192 2.167513 2.195788 22 H 3.439967 4.460356 2.167432 2.255116 2.880660 23 H 3.822196 4.888595 2.195755 2.880726 2.339197 21 22 23 21 C 0.000000 22 H 1.085010 0.000000 23 H 1.081424 1.738760 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.258072 1.361609 0.314487 2 6 0 -1.257688 -1.361636 0.313373 3 1 0 -1.097726 -2.420918 0.238970 4 1 0 -1.097696 2.420853 0.240422 5 8 0 1.871116 2.240610 0.016305 6 6 0 0.351130 -0.685736 -1.086133 7 1 0 -0.037087 -1.322178 -1.847196 8 6 0 0.351191 0.685792 -1.086215 9 1 0 -0.037275 1.322338 -1.847044 10 8 0 2.006806 0.000087 0.353513 11 6 0 1.459368 -1.147079 -0.219109 12 6 0 1.459357 1.147214 -0.219199 13 8 0 1.871013 -2.240471 0.016603 14 6 0 -0.825364 -0.698157 1.433388 15 1 0 -0.293160 -1.226849 2.199415 16 6 0 -0.825236 0.697343 1.433747 17 1 0 -0.292777 1.225540 2.199942 18 6 0 -2.379696 0.780779 -0.527043 19 1 0 -3.310663 1.127520 -0.090742 20 1 0 -2.343888 1.170192 -1.535283 21 6 0 -2.379521 -0.780414 -0.527636 22 1 0 -3.310436 -1.127596 -0.091622 23 1 0 -2.343589 -1.169005 -1.536191 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2351381 0.8917979 0.6707695 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 823.8603395699 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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=46074651. SCF Done: E(RHF) = -605.610287442 A.U. after 18 cycles Convg = 0.3994D-08 -V/T = 2.0020 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 0.000846621 0.000275683 0.000795212 2 6 0.000721782 0.000324468 -0.000770445 3 1 0.000016955 -0.000172708 0.000076575 4 1 -0.000006463 -0.000169455 -0.000074354 5 8 0.000038102 0.000031322 0.000278829 6 6 0.000320188 -0.000052832 -0.001132634 7 1 -0.001220795 0.000239387 0.000272562 8 6 0.000309441 -0.000011107 0.001113150 9 1 -0.001226855 0.000229986 -0.000264794 10 8 -0.000283671 0.000284724 0.000014382 11 6 -0.000229891 0.000173351 0.000113068 12 6 -0.000231569 0.000133392 -0.000108987 13 8 0.000045544 0.000018233 -0.000288438 14 6 -0.000393848 -0.000536929 0.000680525 15 1 0.000563867 -0.000105821 0.000005997 16 6 -0.000458793 -0.000505998 -0.000694287 17 1 0.000553721 -0.000103286 -0.000003514 18 6 -0.000006260 0.000023990 0.000393351 19 1 0.000045938 -0.000031586 -0.000122944 20 1 0.000268489 -0.000007881 -0.000070223 21 6 0.000019469 0.000000493 -0.000425504 22 1 0.000046807 -0.000023079 0.000142315 23 1 0.000261222 -0.000014346 0.000070158 ------------------------------------------------------------------- Cartesian Forces: Max 0.001226855 RMS 0.000420920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000730626 RMS 0.000094888 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 --- -0.01823 0.00504 0.00590 0.00777 0.01671 Eigenvalues --- 0.02027 0.02268 0.02602 0.02712 0.02764 Eigenvalues --- 0.02910 0.02919 0.03347 0.03401 0.03420 Eigenvalues --- 0.03526 0.03541 0.03709 0.03869 0.04189 Eigenvalues --- 0.04411 0.04579 0.05284 0.05861 0.05964 Eigenvalues --- 0.06744 0.06936 0.07222 0.07590 0.07887 Eigenvalues --- 0.08057 0.08264 0.08785 0.08869 0.10013 Eigenvalues --- 0.11399 0.11856 0.12644 0.13410 0.13716 Eigenvalues --- 0.15924 0.16270 0.17843 0.21631 0.23659 Eigenvalues --- 0.26084 0.27266 0.28023 0.28155 0.28850 Eigenvalues --- 0.28860 0.31316 0.32219 0.32642 0.35409 Eigenvalues --- 0.35410 0.36961 0.36961 0.38695 0.41960 Eigenvalues --- 0.45514 1.08917 1.08950 Eigenvectors required to have negative eigenvalues: R8 R2 R13 R14 R9 1 0.30748 0.30342 0.22072 0.21699 0.14521 R3 R10 R4 D61 D67 1 0.14335 0.14010 0.13811 -0.13407 0.13395 RFO step: Lambda0=1.562230427D-06 Lambda=-1.52491077D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00468290 RMS(Int)= 0.00002359 Iteration 2 RMS(Cart)= 0.00001653 RMS(Int)= 0.00001367 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02933 0.00009 0.00000 0.00031 0.00031 2.02963 R2 4.22911 -0.00013 0.00000 -0.01646 -0.01646 4.21266 R3 4.69174 -0.00025 0.00000 -0.03281 -0.03279 4.65895 R4 5.24895 -0.00009 0.00000 -0.01892 -0.01891 5.23004 R5 2.59199 -0.00041 0.00000 -0.00027 -0.00029 2.59170 R6 2.86814 0.00002 0.00000 -0.00035 -0.00036 2.86778 R7 2.02933 0.00009 0.00000 0.00030 0.00030 2.02963 R8 4.22714 -0.00011 0.00000 -0.01889 -0.01888 4.20826 R9 4.68998 -0.00024 0.00000 -0.03452 -0.03451 4.65547 R10 5.24785 -0.00008 0.00000 -0.02032 -0.02031 5.22754 R11 2.59212 -0.00042 0.00000 -0.00026 -0.00027 2.59185 R12 2.86817 0.00002 0.00000 -0.00013 -0.00014 2.86802 R13 4.95164 -0.00007 0.00000 -0.01446 -0.01446 4.93717 R14 4.95298 -0.00007 0.00000 -0.01147 -0.01147 4.94151 R15 2.25228 -0.00024 0.00000 -0.00084 -0.00084 2.25144 R16 2.01324 0.00009 0.00000 -0.00046 -0.00047 2.01277 R17 2.59181 -0.00073 0.00000 -0.00202 -0.00202 2.58979 R18 2.79830 0.00022 0.00000 0.00202 0.00201 2.80031 R19 5.25476 -0.00025 0.00000 -0.01727 -0.01726 5.23749 R20 5.27005 -0.00007 0.00000 -0.01455 -0.01456 5.25549 R21 5.24296 -0.00009 0.00000 -0.02419 -0.02422 5.21875 R22 5.18272 -0.00025 0.00000 -0.03283 -0.03281 5.14991 R23 2.01321 0.00009 0.00000 -0.00048 -0.00048 2.01272 R24 2.79824 0.00021 0.00000 0.00158 0.00157 2.79981 R25 5.25545 -0.00024 0.00000 -0.01565 -0.01564 5.23981 R26 5.27076 -0.00007 0.00000 -0.01348 -0.01349 5.25727 R27 5.24370 -0.00009 0.00000 -0.02437 -0.02439 5.21930 R28 5.18303 -0.00026 0.00000 -0.03225 -0.03224 5.15079 R29 2.63451 -0.00020 0.00000 -0.00150 -0.00151 2.63300 R30 2.63452 -0.00019 0.00000 -0.00120 -0.00121 2.63331 R31 2.25228 -0.00025 0.00000 -0.00090 -0.00090 2.25138 R32 5.39558 -0.00024 0.00000 -0.02700 -0.02701 5.36858 R33 5.39615 -0.00024 0.00000 -0.02589 -0.02589 5.37026 R34 2.02611 0.00000 0.00000 0.00000 0.00000 2.02612 R35 2.63711 0.00017 0.00000 -0.00151 -0.00151 2.63560 R36 2.02612 0.00000 0.00000 0.00000 0.00000 2.02611 R37 2.05041 0.00000 0.00000 -0.00003 -0.00003 2.05038 R38 2.04359 0.00008 0.00000 0.00018 0.00018 2.04377 R39 2.95023 -0.00039 0.00000 -0.00512 -0.00511 2.94512 R40 2.05037 0.00000 0.00000 -0.00001 -0.00001 2.05036 R41 2.04360 0.00008 0.00000 0.00022 0.00022 2.04381 A1 1.45264 -0.00005 0.00000 -0.00046 -0.00047 1.45218 A2 1.48748 0.00001 0.00000 0.00266 0.00267 1.49014 A3 2.07927 -0.00002 0.00000 0.00013 0.00013 2.07941 A4 2.03712 -0.00010 0.00000 -0.00317 -0.00317 2.03395 A5 0.86380 0.00009 0.00000 0.00577 0.00578 0.86958 A6 2.15030 0.00010 0.00000 0.00264 0.00264 2.15294 A7 2.19804 0.00007 0.00000 0.00290 0.00291 2.20095 A8 2.09476 0.00009 0.00000 0.00236 0.00237 2.09712 A9 1.45263 -0.00006 0.00000 -0.00101 -0.00102 1.45161 A10 1.48789 0.00000 0.00000 0.00216 0.00216 1.49005 A11 2.07916 -0.00001 0.00000 0.00014 0.00014 2.07930 A12 2.03695 -0.00010 0.00000 -0.00312 -0.00313 2.03382 A13 0.86408 0.00009 0.00000 0.00612 0.00614 0.87021 A14 2.15092 0.00009 0.00000 0.00305 0.00305 2.15397 A15 2.19856 0.00007 0.00000 0.00352 0.00353 2.20208 A16 2.09459 0.00009 0.00000 0.00224 0.00225 2.09684 A17 1.87783 0.00002 0.00000 0.00065 0.00065 1.87847 A18 0.86362 0.00003 0.00000 0.00321 0.00322 0.86684 A19 1.33273 -0.00013 0.00000 -0.01008 -0.01006 1.32267 A20 2.29463 0.00005 0.00000 0.00196 0.00196 2.29659 A21 1.48209 -0.00003 0.00000 -0.00120 -0.00119 1.48090 A22 0.80222 -0.00004 0.00000 0.00272 0.00272 0.80494 A23 0.84308 0.00000 0.00000 0.00174 0.00174 0.84482 A24 0.96385 -0.00001 0.00000 0.00232 0.00233 0.96618 A25 2.21101 0.00005 0.00000 0.00246 0.00242 2.21344 A26 2.10003 0.00000 0.00000 0.00399 0.00395 2.10398 A27 2.08338 -0.00017 0.00000 -0.00774 -0.00773 2.07566 A28 0.95958 -0.00012 0.00000 -0.01033 -0.01030 0.94927 A29 1.88762 0.00001 0.00000 -0.00107 -0.00107 1.88655 A30 1.57534 0.00009 0.00000 0.00020 0.00020 1.57554 A31 1.60481 0.00003 0.00000 -0.00007 -0.00007 1.60474 A32 1.74591 0.00004 0.00000 -0.00022 -0.00022 1.74569 A33 2.22052 -0.00004 0.00000 -0.00081 -0.00081 2.21972 A34 2.44590 -0.00004 0.00000 0.00114 0.00115 2.44705 A35 0.93244 -0.00001 0.00000 0.00362 0.00363 0.93606 A36 1.30287 0.00000 0.00000 0.00515 0.00516 1.30803 A37 1.87749 0.00002 0.00000 0.00023 0.00023 1.87772 A38 0.86343 0.00003 0.00000 0.00297 0.00298 0.86641 A39 2.29418 0.00005 0.00000 0.00125 0.00125 2.29543 A40 1.33293 -0.00013 0.00000 -0.01014 -0.01012 1.32281 A41 1.48173 -0.00003 0.00000 -0.00124 -0.00123 1.48050 A42 0.80206 -0.00004 0.00000 0.00235 0.00235 0.80441 A43 0.84295 0.00000 0.00000 0.00136 0.00136 0.84430 A44 0.96362 -0.00001 0.00000 0.00193 0.00194 0.96555 A45 2.21121 0.00004 0.00000 0.00257 0.00253 2.21374 A46 1.88768 0.00001 0.00000 -0.00091 -0.00091 1.88677 A47 1.57488 0.00009 0.00000 -0.00008 -0.00008 1.57480 A48 1.60480 0.00003 0.00000 -0.00034 -0.00034 1.60446 A49 1.74623 0.00004 0.00000 -0.00032 -0.00032 1.74591 A50 2.10001 0.00000 0.00000 0.00408 0.00403 2.10404 A51 2.08333 -0.00017 0.00000 -0.00815 -0.00813 2.07519 A52 0.95937 -0.00012 0.00000 -0.01052 -0.01050 0.94887 A53 2.22024 -0.00004 0.00000 -0.00114 -0.00114 2.21910 A54 2.44530 -0.00004 0.00000 0.00071 0.00072 2.44602 A55 0.93232 -0.00001 0.00000 0.00335 0.00336 0.93568 A56 1.30266 0.00000 0.00000 0.00481 0.00481 1.30747 A57 1.93279 -0.00014 0.00000 -0.00261 -0.00263 1.93017 A58 1.94874 0.00000 0.00000 -0.00166 -0.00165 1.94709 A59 1.80197 0.00004 0.00000 0.00342 0.00342 1.80540 A60 1.85252 0.00005 0.00000 0.00192 0.00192 1.85444 A61 2.29174 0.00005 0.00000 0.00083 0.00082 2.29256 A62 2.13889 -0.00010 0.00000 -0.00274 -0.00274 2.13615 A63 1.51789 0.00006 0.00000 -0.00374 -0.00374 1.51415 A64 1.88194 -0.00002 0.00000 0.00256 0.00256 1.88450 A65 1.80207 0.00004 0.00000 0.00296 0.00296 1.80503 A66 1.94846 0.00000 0.00000 -0.00156 -0.00155 1.94691 A67 2.29176 0.00005 0.00000 0.00103 0.00102 2.29278 A68 2.13888 -0.00010 0.00000 -0.00298 -0.00298 2.13590 A69 1.88237 -0.00002 0.00000 0.00197 0.00196 1.88432 A70 1.85251 0.00005 0.00000 0.00196 0.00196 1.85447 A71 1.51751 0.00006 0.00000 -0.00359 -0.00359 1.51392 A72 2.09591 0.00000 0.00000 0.00187 0.00185 2.09776 A73 2.07594 -0.00008 0.00000 -0.00162 -0.00162 2.07432 A74 2.02589 -0.00009 0.00000 -0.00728 -0.00728 2.01861 A75 1.56652 -0.00008 0.00000 0.00041 0.00042 1.56694 A76 1.50953 -0.00015 0.00000 -0.01041 -0.01041 1.49912 A77 1.72876 -0.00006 0.00000 0.00094 0.00094 1.72969 A78 2.08619 0.00006 0.00000 -0.00244 -0.00247 2.08372 A79 2.07608 -0.00009 0.00000 -0.00164 -0.00164 2.07444 A80 2.09586 0.00000 0.00000 0.00189 0.00187 2.09773 A81 1.56645 -0.00009 0.00000 -0.00054 -0.00054 1.56591 A82 2.02583 -0.00008 0.00000 -0.00696 -0.00696 2.01888 A83 1.72892 -0.00006 0.00000 -0.00024 -0.00024 1.72868 A84 1.50948 -0.00015 0.00000 -0.00987 -0.00987 1.49961 A85 2.08618 0.00006 0.00000 -0.00253 -0.00256 2.08362 A86 1.86379 0.00000 0.00000 0.00474 0.00476 1.86855 A87 1.93335 -0.00003 0.00000 -0.00430 -0.00431 1.92903 A88 1.96364 -0.00005 0.00000 -0.00079 -0.00079 1.96285 A89 2.76954 -0.00003 0.00000 -0.00018 -0.00028 2.76926 A90 1.53655 -0.00003 0.00000 -0.00004 -0.00004 1.53651 A91 2.61238 -0.00007 0.00000 -0.00962 -0.00964 2.60274 A92 0.99073 -0.00004 0.00000 -0.00665 -0.00664 0.98409 A93 1.76927 0.00000 0.00000 0.00206 0.00206 1.77133 A94 1.86318 0.00000 0.00000 -0.00363 -0.00363 1.85955 A95 1.89633 0.00007 0.00000 0.00653 0.00650 1.90283 A96 1.93878 0.00001 0.00000 -0.00215 -0.00216 1.93662 A97 1.96364 -0.00005 0.00000 -0.00067 -0.00067 1.96297 A98 1.86393 -0.00001 0.00000 0.00413 0.00414 1.86807 A99 1.93329 -0.00002 0.00000 -0.00401 -0.00403 1.92926 A100 1.53703 -0.00003 0.00000 0.00045 0.00045 1.53747 A101 2.76913 -0.00004 0.00000 -0.00118 -0.00127 2.76785 A102 1.76993 0.00000 0.00000 0.00257 0.00257 1.77249 A103 2.61185 -0.00007 0.00000 -0.00988 -0.00990 2.60194 A104 0.99073 -0.00004 0.00000 -0.00612 -0.00610 0.98463 A105 1.89624 0.00007 0.00000 0.00643 0.00642 1.90266 A106 1.93873 0.00001 0.00000 -0.00219 -0.00220 1.93654 A107 1.86325 0.00000 0.00000 -0.00331 -0.00332 1.85993 D1 0.30993 0.00009 0.00000 0.00194 0.00194 0.31187 D2 2.63954 0.00000 0.00000 -0.00069 -0.00070 2.63884 D3 1.79640 0.00002 0.00000 -0.00100 -0.00099 1.79542 D4 -2.15718 -0.00008 0.00000 -0.00363 -0.00362 -2.16080 D5 2.40052 -0.00001 0.00000 0.00093 0.00093 2.40145 D6 -1.55306 -0.00011 0.00000 -0.00171 -0.00171 -1.55476 D7 -2.95251 0.00000 0.00000 -0.00193 -0.00193 -2.95444 D8 -0.05064 -0.00014 0.00000 -0.01303 -0.01304 -0.06368 D9 -1.17680 -0.00002 0.00000 -0.00061 -0.00061 -1.17741 D10 1.72508 -0.00015 0.00000 -0.01170 -0.01172 1.71336 D11 0.60054 0.00010 0.00000 0.00064 0.00064 0.60118 D12 -2.78077 -0.00004 0.00000 -0.01046 -0.01047 -2.79124 D13 -1.22581 0.00003 0.00000 0.01182 0.01182 -1.21400 D14 0.79661 0.00001 0.00000 0.00796 0.00795 0.80456 D15 2.97837 -0.00003 0.00000 0.00122 0.00121 2.97958 D16 -3.04908 0.00006 0.00000 0.00876 0.00876 -3.04032 D17 -1.02666 0.00004 0.00000 0.00490 0.00489 -1.02177 D18 1.15510 0.00000 0.00000 -0.00184 -0.00184 1.15326 D19 1.51394 -0.00005 0.00000 0.01002 0.01003 1.52397 D20 -2.74682 -0.00006 0.00000 0.00617 0.00617 -2.74066 D21 -0.56506 -0.00011 0.00000 -0.00057 -0.00057 -0.56564 D22 -2.64015 0.00000 0.00000 0.00034 0.00035 -2.63980 D23 -0.31041 -0.00009 0.00000 -0.00169 -0.00169 -0.31210 D24 2.15694 0.00008 0.00000 0.00358 0.00357 2.16051 D25 -1.79650 -0.00001 0.00000 0.00154 0.00153 -1.79498 D26 1.55217 0.00011 0.00000 0.00150 0.00150 1.55367 D27 -2.40127 0.00001 0.00000 -0.00054 -0.00054 -2.40181 D28 0.05138 0.00013 0.00000 0.01324 0.01325 0.06463 D29 2.95284 0.00000 0.00000 0.00266 0.00265 2.95549 D30 -1.72466 0.00015 0.00000 0.01238 0.01239 -1.71226 D31 1.17680 0.00002 0.00000 0.00179 0.00179 1.17859 D32 2.78024 0.00005 0.00000 0.01051 0.01053 2.79076 D33 -0.60149 -0.00008 0.00000 -0.00007 -0.00008 -0.60156 D34 -2.97920 0.00004 0.00000 -0.00111 -0.00110 -2.98030 D35 1.22501 -0.00002 0.00000 -0.01126 -0.01128 1.21373 D36 -0.79755 0.00000 0.00000 -0.00759 -0.00758 -0.80512 D37 -1.15513 0.00000 0.00000 0.00171 0.00171 -1.15341 D38 3.04908 -0.00006 0.00000 -0.00844 -0.00846 3.04061 D39 1.02652 -0.00004 0.00000 -0.00477 -0.00476 1.02176 D40 0.56547 0.00010 0.00000 0.00084 0.00084 0.56631 D41 -1.51351 0.00004 0.00000 -0.00931 -0.00933 -1.52285 D42 2.74711 0.00005 0.00000 -0.00564 -0.00563 2.74148 D43 -0.52601 -0.00002 0.00000 -0.00245 -0.00248 -0.52850 D44 0.00030 0.00000 0.00000 -0.00008 -0.00008 0.00022 D45 0.02547 -0.00003 0.00000 -0.00127 -0.00127 0.02419 D46 -1.81460 0.00009 0.00000 0.01158 0.01159 -1.80301 D47 1.76173 -0.00004 0.00000 -0.00329 -0.00329 1.75844 D48 0.41810 -0.00003 0.00000 0.00178 0.00178 0.41988 D49 -0.51396 -0.00002 0.00000 -0.00158 -0.00158 -0.51554 D50 -0.88102 -0.00004 0.00000 -0.00310 -0.00311 -0.88414 D51 -0.02458 0.00003 0.00000 0.00106 0.00106 -0.02352 D52 0.00059 0.00000 0.00000 -0.00013 -0.00013 0.00046 D53 -1.83947 0.00012 0.00000 0.01272 0.01273 -1.82674 D54 1.73686 -0.00001 0.00000 -0.00215 -0.00215 1.73471 D55 0.39322 0.00000 0.00000 0.00292 0.00292 0.39614 D56 -0.53883 0.00001 0.00000 -0.00044 -0.00044 -0.53928 D57 -0.90590 -0.00001 0.00000 -0.00197 -0.00197 -0.90787 D58 1.81538 -0.00009 0.00000 -0.01110 -0.01111 1.80427 D59 1.84055 -0.00012 0.00000 -0.01229 -0.01230 1.82825 D60 0.00048 0.00000 0.00000 0.00056 0.00056 0.00105 D61 -2.70637 -0.00013 0.00000 -0.01431 -0.01432 -2.72069 D62 2.23318 -0.00012 0.00000 -0.00924 -0.00924 2.22393 D63 1.30112 -0.00011 0.00000 -0.01260 -0.01261 1.28851 D64 0.93406 -0.00013 0.00000 -0.01412 -0.01414 0.91992 D65 -1.76151 0.00004 0.00000 0.00283 0.00284 -1.75868 D66 -1.73634 0.00001 0.00000 0.00165 0.00164 -1.73470 D67 2.70678 0.00013 0.00000 0.01449 0.01450 2.72129 D68 -0.00008 0.00000 0.00000 -0.00037 -0.00037 -0.00045 D69 -1.34371 0.00001 0.00000 0.00469 0.00470 -1.33901 D70 -2.27577 0.00002 0.00000 0.00134 0.00133 -2.27443 D71 -2.64283 0.00000 0.00000 -0.00019 -0.00020 -2.64303 D72 -0.41771 0.00003 0.00000 -0.00207 -0.00207 -0.41978 D73 -0.39254 0.00000 0.00000 -0.00326 -0.00326 -0.39580 D74 -2.23260 0.00012 0.00000 0.00959 0.00960 -2.22301 D75 1.34372 -0.00001 0.00000 -0.00527 -0.00528 1.33845 D76 0.00009 0.00000 0.00000 -0.00021 -0.00021 -0.00012 D77 -0.93197 0.00001 0.00000 -0.00357 -0.00357 -0.93554 D78 -1.29903 -0.00001 0.00000 -0.00509 -0.00510 -1.30413 D79 0.51448 0.00002 0.00000 0.00157 0.00157 0.51605 D80 0.53965 -0.00001 0.00000 0.00038 0.00038 0.54003 D81 -1.30041 0.00011 0.00000 0.01323 0.01324 -1.28718 D82 2.27591 -0.00002 0.00000 -0.00164 -0.00164 2.27428 D83 0.93228 -0.00001 0.00000 0.00343 0.00343 0.93571 D84 0.00022 0.00000 0.00000 0.00007 0.00007 0.00029 D85 -0.36684 -0.00002 0.00000 -0.00146 -0.00146 -0.36830 D86 0.88172 0.00004 0.00000 0.00321 0.00322 0.88494 D87 0.90689 0.00001 0.00000 0.00203 0.00203 0.90892 D88 -0.93317 0.00013 0.00000 0.01487 0.01489 -0.91828 D89 2.64316 0.00000 0.00000 0.00001 0.00001 2.64317 D90 1.29952 0.00001 0.00000 0.00507 0.00508 1.30461 D91 0.36747 0.00002 0.00000 0.00172 0.00172 0.36919 D92 0.00040 0.00000 0.00000 0.00019 0.00019 0.00059 D93 -2.22067 0.00000 0.00000 0.00152 0.00152 -2.21914 D94 0.91196 -0.00002 0.00000 0.00237 0.00236 0.91432 D95 2.82411 0.00018 0.00000 0.01554 0.01556 2.83967 D96 -0.32645 0.00016 0.00000 0.01638 0.01640 -0.31005 D97 0.08507 0.00004 0.00000 0.00299 0.00300 0.08807 D98 -3.06549 0.00002 0.00000 0.00384 0.00383 -3.06166 D99 -1.78419 0.00000 0.00000 0.00451 0.00451 -1.77968 D100 1.34844 -0.00002 0.00000 0.00535 0.00535 1.35378 D101 -2.23178 -0.00002 0.00000 0.00376 0.00377 -2.22801 D102 0.90085 -0.00004 0.00000 0.00460 0.00460 0.90545 D103 1.40299 0.00001 0.00000 0.00666 0.00665 1.40964 D104 -2.73105 -0.00001 0.00000 0.00179 0.00179 -2.72926 D105 1.80430 -0.00002 0.00000 0.00618 0.00619 1.81049 D106 -2.32974 -0.00004 0.00000 0.00131 0.00133 -2.32842 D107 -2.14932 0.00001 0.00000 0.00528 0.00527 -2.14404 D108 -0.00018 0.00000 0.00000 0.00041 0.00041 0.00024 D109 2.52409 0.00004 0.00000 0.00560 0.00560 2.52968 D110 -1.60996 0.00002 0.00000 0.00074 0.00073 -1.60922 D111 2.38268 -0.00001 0.00000 0.00579 0.00579 2.38847 D112 -1.75137 -0.00002 0.00000 0.00093 0.00093 -1.75044 D113 2.60007 0.00004 0.00000 0.00134 0.00134 2.60141 D114 0.11417 -0.00001 0.00000 -0.02411 -0.02409 0.09008 D115 -0.00040 0.00000 0.00000 -0.00012 -0.00012 -0.00052 D116 -2.48630 -0.00005 0.00000 -0.02557 -0.02555 -2.51185 D117 2.00093 0.00003 0.00000 -0.00189 -0.00189 1.99903 D118 -0.48498 -0.00002 0.00000 -0.02734 -0.02732 -0.51230 D119 1.55081 0.00008 0.00000 0.00036 0.00036 1.55117 D120 -0.93510 0.00003 0.00000 -0.02509 -0.02507 -0.96017 D121 0.52586 0.00002 0.00000 0.00231 0.00234 0.52819 D122 -0.91268 0.00003 0.00000 -0.00213 -0.00213 -0.91481 D123 2.22019 0.00000 0.00000 -0.00165 -0.00165 2.21855 D124 3.06537 -0.00002 0.00000 -0.00286 -0.00286 3.06251 D125 -0.08495 -0.00004 0.00000 -0.00237 -0.00237 -0.08732 D126 0.32575 -0.00015 0.00000 -0.01627 -0.01629 0.30946 D127 -2.82457 -0.00017 0.00000 -0.01578 -0.01580 -2.84037 D128 -1.34867 0.00002 0.00000 -0.00480 -0.00480 -1.35347 D129 1.78420 -0.00001 0.00000 -0.00431 -0.00431 1.77988 D130 -0.90108 0.00004 0.00000 -0.00420 -0.00421 -0.90528 D131 2.23179 0.00002 0.00000 -0.00372 -0.00372 2.22807 D132 2.73099 0.00000 0.00000 -0.00132 -0.00132 2.72967 D133 -1.40312 -0.00001 0.00000 -0.00675 -0.00674 -1.40986 D134 -0.00018 0.00000 0.00000 0.00041 0.00041 0.00024 D135 2.14890 -0.00001 0.00000 -0.00501 -0.00501 2.14389 D136 2.32925 0.00003 0.00000 -0.00078 -0.00079 2.32846 D137 -1.80486 0.00002 0.00000 -0.00621 -0.00621 -1.81107 D138 1.60994 -0.00002 0.00000 -0.00004 -0.00003 1.60991 D139 -2.52417 -0.00003 0.00000 -0.00546 -0.00545 -2.52962 D140 1.75149 0.00002 0.00000 -0.00012 -0.00012 1.75137 D141 -2.38262 0.00001 0.00000 -0.00554 -0.00554 -2.38816 D142 -0.11455 0.00001 0.00000 0.02596 0.02595 -0.08860 D143 -2.60019 -0.00004 0.00000 -0.00120 -0.00120 -2.60139 D144 2.48524 0.00005 0.00000 0.02704 0.02703 2.51227 D145 -0.00040 0.00000 0.00000 -0.00012 -0.00012 -0.00052 D146 0.48395 0.00002 0.00000 0.02896 0.02895 0.51290 D147 -2.00169 -0.00003 0.00000 0.00180 0.00180 -1.99989 D148 0.93461 -0.00003 0.00000 0.02672 0.02671 0.96132 D149 -1.55103 -0.00008 0.00000 -0.00044 -0.00043 -1.55146 D150 -1.12785 -0.00006 0.00000 -0.00421 -0.00420 -1.13205 D151 -0.14248 -0.00005 0.00000 -0.00440 -0.00440 -0.14687 D152 3.00711 -0.00003 0.00000 -0.00517 -0.00516 3.00195 D153 -1.36908 -0.00003 0.00000 -0.00501 -0.00500 -1.37408 D154 1.12818 0.00006 0.00000 0.00448 0.00447 1.13265 D155 -3.00693 0.00003 0.00000 0.00464 0.00463 -3.00230 D156 0.14243 0.00005 0.00000 0.00418 0.00418 0.14661 D157 1.36899 0.00003 0.00000 0.00514 0.00513 1.37412 D158 -1.48455 0.00003 0.00000 0.00607 0.00608 -1.47847 D159 0.59863 0.00007 0.00000 0.00208 0.00207 0.60070 D160 0.66732 -0.00005 0.00000 0.00224 0.00224 0.66956 D161 2.75050 -0.00002 0.00000 -0.00176 -0.00177 2.74874 D162 -2.75105 0.00002 0.00000 0.00213 0.00213 -2.74891 D163 -0.66788 0.00006 0.00000 -0.00190 -0.00190 -0.66978 D164 -0.59925 -0.00007 0.00000 -0.00200 -0.00200 -0.60125 D165 1.48392 -0.00003 0.00000 -0.00603 -0.00603 1.47788 D166 0.00062 -0.00001 0.00000 -0.00043 -0.00043 0.00018 D167 -0.80516 0.00000 0.00000 0.00050 0.00051 -0.80465 D168 -1.31280 -0.00006 0.00000 -0.00205 -0.00205 -1.31485 D169 -2.90261 0.00014 0.00000 0.00998 0.00997 -2.89264 D170 0.80586 0.00000 0.00000 -0.00114 -0.00114 0.80471 D171 0.00009 0.00000 0.00000 -0.00020 -0.00020 -0.00012 D172 -0.50756 -0.00006 0.00000 -0.00275 -0.00276 -0.51032 D173 -2.09737 0.00014 0.00000 0.00928 0.00926 -2.08811 D174 1.31366 0.00006 0.00000 0.00162 0.00162 1.31528 D175 0.50789 0.00006 0.00000 0.00255 0.00256 0.51045 D176 0.00024 0.00000 0.00000 0.00000 0.00000 0.00025 D177 -1.58957 0.00020 0.00000 0.01203 0.01202 -1.57755 D178 2.90343 -0.00014 0.00000 -0.01035 -0.01034 2.89309 D179 2.09766 -0.00014 0.00000 -0.00942 -0.00940 2.08826 D180 1.59002 -0.00020 0.00000 -0.01197 -0.01196 1.57806 D181 0.00020 0.00000 0.00000 0.00006 0.00006 0.00027 D182 -0.00008 0.00000 0.00000 -0.00032 -0.00032 -0.00040 D183 -0.84528 0.00003 0.00000 0.00185 0.00185 -0.84344 D184 -1.15649 0.00002 0.00000 0.00146 0.00148 -1.15501 D185 2.05994 0.00001 0.00000 0.00857 0.00861 2.06855 D186 -2.17875 0.00006 0.00000 0.00718 0.00718 -2.17157 D187 0.84540 -0.00002 0.00000 -0.00211 -0.00211 0.84329 D188 0.00020 0.00000 0.00000 0.00006 0.00006 0.00026 D189 -0.31101 -0.00001 0.00000 -0.00033 -0.00031 -0.31132 D190 2.90542 -0.00001 0.00000 0.00678 0.00682 2.91224 D191 -1.33327 0.00004 0.00000 0.00539 0.00540 -1.32787 D192 1.15667 -0.00001 0.00000 -0.00181 -0.00182 1.15484 D193 0.31146 0.00001 0.00000 0.00036 0.00034 0.31180 D194 0.00026 0.00000 0.00000 -0.00002 -0.00003 0.00023 D195 -3.06650 0.00000 0.00000 0.00708 0.00711 -3.05939 D196 -1.02200 0.00005 0.00000 0.00569 0.00568 -1.01632 D197 -2.05999 -0.00001 0.00000 -0.00996 -0.00999 -2.06998 D198 -2.90519 0.00001 0.00000 -0.00779 -0.00783 -2.91302 D199 3.06679 0.00000 0.00000 -0.00818 -0.00820 3.05859 D200 0.00003 0.00000 0.00000 -0.00107 -0.00107 -0.00103 D201 2.04453 0.00005 0.00000 -0.00246 -0.00249 2.04204 D202 2.17870 -0.00006 0.00000 -0.00826 -0.00826 2.17044 D203 1.33350 -0.00004 0.00000 -0.00609 -0.00610 1.32740 D204 1.02229 -0.00004 0.00000 -0.00647 -0.00647 1.01583 D205 -2.04446 -0.00005 0.00000 0.00063 0.00067 -2.04379 D206 0.00004 0.00000 0.00000 -0.00076 -0.00076 -0.00073 Item Value Threshold Converged? Maximum Force 0.000731 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.035024 0.001800 NO RMS Displacement 0.004684 0.001200 NO Predicted change in Energy=-7.731701D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015144 0.007591 -0.003776 2 6 0 -0.013606 0.007327 2.714612 3 1 0 0.160942 0.003257 3.774358 4 1 0 0.159341 0.003562 -1.063536 5 8 0 2.951907 1.025095 -0.881888 6 6 0 2.018100 -0.607269 2.041122 7 1 0 1.966397 -1.458125 2.679738 8 6 0 2.018572 -0.607755 0.670663 9 1 0 1.966432 -1.458797 0.032368 10 8 0 2.930215 1.390416 1.355396 11 6 0 2.670616 0.641164 2.501072 12 6 0 2.670679 0.640330 0.210047 13 8 0 2.951952 1.026220 3.592842 14 6 0 -0.077079 1.207019 2.052906 15 1 0 0.105190 2.123290 2.579008 16 6 0 -0.077750 1.207085 0.658207 17 1 0 0.104266 2.123410 0.132114 18 6 0 -0.693695 -1.219631 0.576303 19 1 0 -1.719557 -1.213030 0.223009 20 1 0 -0.240473 -2.122099 0.189241 21 6 0 -0.693108 -1.219653 2.134793 22 1 0 -1.718747 -1.212002 2.488684 23 1 0 -0.240225 -2.122509 2.521413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.718388 0.000000 3 H 3.782237 1.074032 0.000000 4 H 1.074036 3.782106 4.837894 0.000000 5 O 3.257266 4.771261 5.523972 2.979085 0.000000 6 C 2.948515 2.226914 2.612640 3.669741 3.475715 7 H 3.643635 2.463571 2.567781 4.406142 4.452280 8 C 2.229241 2.947168 3.668385 2.614936 2.438796 9 H 2.465409 3.642047 4.404530 2.570034 2.824313 10 O 3.526286 3.525122 3.929944 3.930947 2.267018 11 C 3.726792 2.766296 2.885593 4.406753 3.416277 12 C 2.767620 3.725443 4.405560 2.886920 1.191409 13 O 4.772517 3.256373 2.978111 5.525067 4.474730 14 C 2.381681 1.371548 2.114023 3.349092 4.221478 15 H 3.340873 2.123629 2.434443 4.214772 4.613852 16 C 1.371469 2.381666 3.349115 2.114020 3.403504 17 H 2.123538 3.340808 4.214760 2.434414 3.216139 18 C 1.517563 2.557403 3.528939 2.216516 4.522779 19 H 2.108642 3.256935 4.198536 2.581773 5.296468 20 H 2.150258 3.311107 4.187044 2.499547 4.609060 21 C 2.557194 1.517693 2.216547 3.528772 5.236925 22 H 3.256075 2.108391 2.581287 4.197984 6.179026 23 H 3.311279 2.150555 2.499937 4.187086 5.628461 6 7 8 9 10 6 C 0.000000 7 H 1.065111 0.000000 8 C 1.370459 2.182255 0.000000 9 H 2.182398 2.647370 1.065088 0.000000 10 O 2.300634 3.285881 2.300574 3.285924 0.000000 11 C 1.481862 2.221455 2.309839 3.316657 1.393321 12 C 2.309804 3.316459 1.481596 2.221231 1.393490 13 O 2.438893 2.824367 3.475658 4.452363 2.266997 14 C 2.771562 3.416388 3.097701 3.919832 3.092567 15 H 3.377055 4.037422 3.842059 4.772939 3.164664 16 C 3.097890 3.920265 2.772790 3.417204 3.093144 17 H 3.842353 4.773397 3.378441 4.038542 3.165389 18 C 3.142373 3.399619 2.782029 2.725681 4.533437 19 H 4.200305 4.436423 3.813182 3.699088 5.447991 20 H 3.290186 3.393187 2.761936 2.309763 4.873494 21 C 2.781085 2.725216 3.141863 3.398607 4.533032 22 H 3.811829 3.698292 4.199746 4.435643 5.446996 23 H 2.761642 2.309904 3.289668 3.391930 4.873595 11 12 13 14 15 11 C 0.000000 12 C 2.291026 0.000000 13 O 1.191377 3.416332 0.000000 14 C 2.840928 3.356701 3.402811 0.000000 15 H 2.963812 3.793795 3.214884 1.072174 0.000000 16 C 3.357072 2.841817 4.221835 1.394699 2.135971 17 H 3.794096 2.965143 4.614085 2.135908 2.446894 18 C 4.299520 3.861684 5.237756 2.906751 3.977960 19 H 5.282161 4.765426 6.180049 3.450057 4.473418 20 H 4.631914 4.013259 5.629209 3.818766 4.884035 21 C 3.861532 4.298749 4.522865 2.504981 3.465526 22 H 4.764544 5.281134 5.295681 2.955780 3.802509 23 H 4.013888 4.631312 4.610038 3.366284 4.260216 16 17 18 19 20 16 C 0.000000 17 H 1.072174 0.000000 18 C 2.505004 3.465540 0.000000 19 H 2.956668 3.803476 1.085013 0.000000 20 H 3.365988 4.259866 1.081516 1.736444 0.000000 21 C 2.906549 3.977763 1.558490 2.169922 2.191909 22 H 3.448985 4.472334 2.169790 2.265675 2.881147 23 H 3.818917 4.884184 2.191865 2.880665 2.332172 21 22 23 21 C 0.000000 22 H 1.085004 0.000000 23 H 1.081539 1.736698 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.253337 1.358873 0.316323 2 6 0 -1.251094 -1.359514 0.315222 3 1 0 -1.093600 -2.419199 0.239002 4 1 0 -1.096628 2.418694 0.240340 5 8 0 1.868120 2.238106 0.010977 6 6 0 0.342175 -0.685350 -1.086971 7 1 0 -0.057708 -1.324045 -1.839715 8 6 0 0.341921 0.685109 -1.087497 9 1 0 -0.058885 1.323325 -1.840124 10 8 0 2.000760 0.000840 0.352180 11 6 0 1.454064 -1.144981 -0.221894 12 6 0 1.452971 1.146044 -0.222492 13 8 0 1.870199 -2.236624 0.011615 14 6 0 -0.811261 -0.697746 1.433145 15 1 0 -0.265031 -1.223718 2.191132 16 6 0 -0.812334 0.696953 1.433598 17 1 0 -0.266680 1.223175 2.191825 18 6 0 -2.379748 0.778467 -0.518738 19 1 0 -3.310506 1.131399 -0.087019 20 1 0 -2.342005 1.165625 -1.527876 21 6 0 -2.378676 -0.780023 -0.519129 22 1 0 -3.308547 -1.134275 -0.086605 23 1 0 -2.341131 -1.166547 -1.528543 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2384983 0.8956919 0.6734134 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 825.0358597908 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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=46074651. SCF Done: E(RHF) = -605.610340544 A.U. after 12 cycles Convg = 0.5595D-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 0.000277569 0.000067078 -0.000273447 2 6 0.000210856 0.000053567 0.000269657 3 1 0.000190321 -0.000000453 -0.000008989 4 1 0.000183248 0.000003799 0.000016597 5 8 -0.000107187 -0.000018118 -0.001003170 6 6 -0.000199452 0.001004096 0.000625888 7 1 -0.000076266 0.000138158 0.000235620 8 6 -0.000298087 0.000981575 -0.000654974 9 1 -0.000085132 0.000129170 -0.000225662 10 8 -0.000747849 -0.000905451 -0.000005648 11 6 0.000465702 -0.000509288 0.000531232 12 6 0.000466145 -0.000395464 -0.000587302 13 8 -0.000113186 0.000015579 0.001046747 14 6 -0.000351642 0.000074323 0.000106893 15 1 0.000005401 -0.000220943 0.000366096 16 6 -0.000293647 0.000096129 -0.000103697 17 1 0.000004526 -0.000220219 -0.000371796 18 6 0.000219406 -0.000603426 -0.000555252 19 1 -0.000095892 0.000600333 0.000278520 20 1 0.000143972 -0.000156329 -0.000093667 21 6 0.000167076 -0.000547188 0.000562856 22 1 -0.000094343 0.000542908 -0.000266884 23 1 0.000128462 -0.000129835 0.000110384 ------------------------------------------------------------------- Cartesian Forces: Max 0.001046747 RMS 0.000404838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001294039 RMS 0.000156589 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 --- -0.02025 0.00565 0.00594 0.00778 0.01589 Eigenvalues --- 0.02026 0.02262 0.02608 0.02720 0.02768 Eigenvalues --- 0.02916 0.02944 0.03345 0.03402 0.03425 Eigenvalues --- 0.03519 0.03545 0.03710 0.03874 0.04190 Eigenvalues --- 0.04406 0.04580 0.05280 0.05827 0.05953 Eigenvalues --- 0.06741 0.06938 0.07229 0.07607 0.07862 Eigenvalues --- 0.08085 0.08295 0.08814 0.08962 0.10091 Eigenvalues --- 0.11393 0.11848 0.12639 0.13431 0.13694 Eigenvalues --- 0.15893 0.16275 0.17819 0.21603 0.23671 Eigenvalues --- 0.26053 0.27225 0.27998 0.28140 0.28821 Eigenvalues --- 0.28845 0.31289 0.32179 0.32628 0.35409 Eigenvalues --- 0.35410 0.36961 0.36961 0.38638 0.41926 Eigenvalues --- 0.45530 1.08924 1.08950 Eigenvectors required to have negative eigenvalues: R8 R2 R13 R14 R9 1 0.31297 0.31044 0.22621 0.22355 0.15755 R3 R10 R4 D61 D67 1 0.15690 0.14222 0.14153 -0.12679 0.12665 RFO step: Lambda0=2.012258941D-06 Lambda=-4.06740890D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00098321 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02963 0.00000 0.00000 -0.00008 -0.00008 2.02955 R2 4.21266 -0.00004 0.00000 0.00254 0.00254 4.21520 R3 4.65895 -0.00006 0.00000 -0.00013 -0.00013 4.65882 R4 5.23004 -0.00027 0.00000 0.00074 0.00074 5.23079 R5 2.59170 -0.00005 0.00000 -0.00084 -0.00084 2.59086 R6 2.86778 -0.00001 0.00000 -0.00011 -0.00011 2.86767 R7 2.02963 0.00000 0.00000 -0.00004 -0.00004 2.02958 R8 4.20826 -0.00002 0.00000 0.00495 0.00495 4.21321 R9 4.65547 -0.00006 0.00000 0.00155 0.00155 4.65702 R10 5.22754 -0.00026 0.00000 0.00231 0.00231 5.22985 R11 2.59185 -0.00004 0.00000 -0.00093 -0.00093 2.59092 R12 2.86802 -0.00003 0.00000 -0.00030 -0.00030 2.86773 R13 4.93717 -0.00005 0.00000 0.00353 0.00353 4.94070 R14 4.94151 -0.00007 0.00000 0.00138 0.00138 4.94289 R15 2.25144 0.00089 0.00000 0.00078 0.00078 2.25222 R16 2.01277 0.00006 0.00000 0.00012 0.00012 2.01289 R17 2.58979 0.00129 0.00000 0.00151 0.00151 2.59130 R18 2.80031 -0.00048 0.00000 -0.00185 -0.00185 2.79846 R19 5.23749 -0.00002 0.00000 0.00266 0.00266 5.24016 R20 5.25549 -0.00004 0.00000 0.00040 0.00040 5.25589 R21 5.21875 -0.00003 0.00000 0.00044 0.00044 5.21918 R22 5.14991 0.00005 0.00000 -0.00185 -0.00185 5.14806 R23 2.01272 0.00006 0.00000 0.00012 0.00012 2.01284 R24 2.79981 -0.00044 0.00000 -0.00149 -0.00149 2.79832 R25 5.23981 -0.00003 0.00000 0.00169 0.00169 5.24150 R26 5.25727 -0.00005 0.00000 -0.00056 -0.00056 5.25671 R27 5.21930 -0.00004 0.00000 -0.00023 -0.00023 5.21908 R28 5.15079 0.00005 0.00000 -0.00248 -0.00248 5.14831 R29 2.63300 0.00059 0.00000 0.00139 0.00139 2.63438 R30 2.63331 0.00056 0.00000 0.00123 0.00123 2.63454 R31 2.25138 0.00094 0.00000 0.00084 0.00084 2.25222 R32 5.36858 0.00014 0.00000 0.00374 0.00374 5.37231 R33 5.37026 0.00014 0.00000 0.00314 0.00314 5.37340 R34 2.02612 -0.00001 0.00000 -0.00002 -0.00002 2.02610 R35 2.63560 0.00070 0.00000 0.00229 0.00229 2.63789 R36 2.02611 -0.00001 0.00000 -0.00001 -0.00001 2.02610 R37 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R38 2.04377 0.00014 0.00000 0.00039 0.00039 2.04416 R39 2.94512 0.00050 0.00000 0.00181 0.00182 2.94694 R40 2.05036 0.00001 0.00000 0.00004 0.00004 2.05040 R41 2.04381 0.00013 0.00000 0.00034 0.00035 2.04416 A1 1.45218 -0.00003 0.00000 -0.00049 -0.00049 1.45169 A2 1.49014 -0.00008 0.00000 -0.00114 -0.00114 1.48900 A3 2.07941 0.00005 0.00000 0.00037 0.00037 2.07977 A4 2.03395 0.00013 0.00000 0.00079 0.00079 2.03473 A5 0.86958 -0.00009 0.00000 -0.00077 -0.00077 0.86881 A6 2.15294 0.00004 0.00000 0.00004 0.00004 2.15298 A7 2.20095 -0.00007 0.00000 -0.00149 -0.00149 2.19946 A8 2.09712 -0.00017 0.00000 -0.00049 -0.00049 2.09664 A9 1.45161 -0.00004 0.00000 -0.00046 -0.00046 1.45115 A10 1.49005 -0.00008 0.00000 -0.00109 -0.00109 1.48896 A11 2.07930 0.00005 0.00000 0.00049 0.00049 2.07979 A12 2.03382 0.00012 0.00000 0.00089 0.00089 2.03471 A13 0.87021 -0.00010 0.00000 -0.00117 -0.00118 0.86904 A14 2.15397 0.00003 0.00000 -0.00065 -0.00065 2.15332 A15 2.20208 -0.00007 0.00000 -0.00217 -0.00217 2.19991 A16 2.09684 -0.00017 0.00000 -0.00031 -0.00032 2.09652 A17 1.87847 -0.00004 0.00000 -0.00003 -0.00003 1.87844 A18 0.86684 0.00001 0.00000 -0.00021 -0.00021 0.86663 A19 1.32267 -0.00004 0.00000 -0.00139 -0.00139 1.32128 A20 2.29659 -0.00003 0.00000 -0.00033 -0.00033 2.29626 A21 1.48090 -0.00005 0.00000 -0.00087 -0.00087 1.48003 A22 0.80494 0.00001 0.00000 -0.00057 -0.00057 0.80437 A23 0.84482 0.00004 0.00000 -0.00013 -0.00013 0.84469 A24 0.96618 0.00004 0.00000 -0.00026 -0.00026 0.96592 A25 2.21344 0.00006 0.00000 0.00105 0.00105 2.21448 A26 2.10398 -0.00020 0.00000 -0.00166 -0.00166 2.10232 A27 2.07566 -0.00004 0.00000 -0.00206 -0.00206 2.07359 A28 0.94927 0.00002 0.00000 -0.00110 -0.00110 0.94818 A29 1.88655 0.00014 0.00000 0.00139 0.00139 1.88795 A30 1.57554 -0.00006 0.00000 -0.00001 -0.00001 1.57553 A31 1.60474 -0.00007 0.00000 -0.00004 -0.00004 1.60470 A32 1.74569 -0.00006 0.00000 0.00029 0.00029 1.74598 A33 2.21972 0.00002 0.00000 -0.00032 -0.00032 2.21940 A34 2.44705 -0.00002 0.00000 -0.00115 -0.00115 2.44590 A35 0.93606 -0.00006 0.00000 -0.00061 -0.00061 0.93545 A36 1.30803 -0.00003 0.00000 -0.00067 -0.00067 1.30736 A37 1.87772 -0.00003 0.00000 0.00021 0.00021 1.87793 A38 0.86641 0.00002 0.00000 0.00007 0.00007 0.86648 A39 2.29543 -0.00003 0.00000 0.00009 0.00009 2.29552 A40 1.32281 -0.00004 0.00000 -0.00120 -0.00120 1.32161 A41 1.48050 -0.00006 0.00000 -0.00083 -0.00083 1.47967 A42 0.80441 0.00001 0.00000 -0.00035 -0.00035 0.80407 A43 0.84430 0.00004 0.00000 0.00013 0.00013 0.84443 A44 0.96555 0.00005 0.00000 0.00011 0.00011 0.96566 A45 2.21374 0.00006 0.00000 0.00078 0.00078 2.21452 A46 1.88677 0.00015 0.00000 0.00130 0.00130 1.88808 A47 1.57480 -0.00006 0.00000 0.00016 0.00016 1.57495 A48 1.60446 -0.00008 0.00000 0.00010 0.00010 1.60456 A49 1.74591 -0.00007 0.00000 0.00024 0.00024 1.74615 A50 2.10404 -0.00019 0.00000 -0.00157 -0.00157 2.10247 A51 2.07519 -0.00004 0.00000 -0.00170 -0.00170 2.07349 A52 0.94887 0.00002 0.00000 -0.00101 -0.00101 0.94786 A53 2.21910 0.00002 0.00000 -0.00007 -0.00007 2.21903 A54 2.44602 -0.00001 0.00000 -0.00073 -0.00073 2.44528 A55 0.93568 -0.00005 0.00000 -0.00042 -0.00042 0.93526 A56 1.30747 -0.00002 0.00000 -0.00036 -0.00036 1.30711 A57 1.93017 0.00056 0.00000 0.00367 0.00367 1.93383 A58 1.94709 -0.00027 0.00000 -0.00114 -0.00114 1.94595 A59 1.80540 -0.00009 0.00000 -0.00143 -0.00143 1.80396 A60 1.85444 -0.00043 0.00000 -0.00309 -0.00309 1.85135 A61 2.29256 -0.00002 0.00000 -0.00009 -0.00009 2.29247 A62 2.13615 0.00045 0.00000 0.00318 0.00318 2.13934 A63 1.51415 -0.00022 0.00000 -0.00049 -0.00049 1.51366 A64 1.88450 0.00000 0.00000 -0.00068 -0.00068 1.88382 A65 1.80503 -0.00009 0.00000 -0.00109 -0.00109 1.80394 A66 1.94691 -0.00027 0.00000 -0.00124 -0.00124 1.94567 A67 2.29278 -0.00002 0.00000 -0.00020 -0.00020 2.29259 A68 2.13590 0.00046 0.00000 0.00336 0.00336 2.13926 A69 1.88432 0.00000 0.00000 -0.00033 -0.00033 1.88399 A70 1.85447 -0.00044 0.00000 -0.00317 -0.00317 1.85130 A71 1.51392 -0.00022 0.00000 -0.00060 -0.00060 1.51332 A72 2.09776 -0.00015 0.00000 -0.00223 -0.00223 2.09552 A73 2.07432 0.00008 0.00000 0.00073 0.00074 2.07506 A74 2.01861 -0.00009 0.00000 -0.00086 -0.00085 2.01776 A75 1.56694 0.00006 0.00000 -0.00036 -0.00036 1.56658 A76 1.49912 0.00000 0.00000 -0.00015 -0.00015 1.49898 A77 1.72969 0.00009 0.00000 0.00005 0.00005 1.72974 A78 2.08372 0.00007 0.00000 0.00152 0.00152 2.08525 A79 2.07444 0.00007 0.00000 0.00061 0.00061 2.07505 A80 2.09773 -0.00015 0.00000 -0.00224 -0.00224 2.09548 A81 1.56591 0.00006 0.00000 0.00022 0.00022 1.56613 A82 2.01888 -0.00009 0.00000 -0.00099 -0.00099 2.01789 A83 1.72868 0.00010 0.00000 0.00076 0.00076 1.72943 A84 1.49961 0.00000 0.00000 -0.00041 -0.00041 1.49920 A85 2.08362 0.00007 0.00000 0.00166 0.00166 2.08528 A86 1.86855 -0.00008 0.00000 -0.00191 -0.00191 1.86664 A87 1.92903 -0.00004 0.00000 0.00036 0.00036 1.92939 A88 1.96285 0.00010 0.00000 0.00056 0.00056 1.96341 A89 2.76926 -0.00006 0.00000 -0.00028 -0.00028 2.76898 A90 1.53651 0.00008 0.00000 0.00024 0.00024 1.53674 A91 2.60274 -0.00006 0.00000 0.00077 0.00077 2.60351 A92 0.98409 -0.00001 0.00000 0.00007 0.00007 0.98416 A93 1.77133 0.00011 0.00000 0.00062 0.00062 1.77195 A94 1.85955 0.00005 0.00000 0.00156 0.00156 1.86111 A95 1.90283 -0.00004 0.00000 -0.00113 -0.00113 1.90170 A96 1.93662 0.00001 0.00000 0.00050 0.00050 1.93712 A97 1.96297 0.00009 0.00000 0.00051 0.00051 1.96347 A98 1.86807 -0.00007 0.00000 -0.00187 -0.00187 1.86620 A99 1.92926 -0.00004 0.00000 0.00031 0.00031 1.92957 A100 1.53747 0.00007 0.00000 -0.00030 -0.00030 1.53718 A101 2.76785 -0.00005 0.00000 0.00030 0.00030 2.76815 A102 1.77249 0.00010 0.00000 0.00010 0.00010 1.77260 A103 2.60194 -0.00005 0.00000 0.00106 0.00106 2.60300 A104 0.98463 -0.00001 0.00000 0.00000 0.00000 0.98463 A105 1.90266 -0.00004 0.00000 -0.00097 -0.00097 1.90170 A106 1.93654 0.00001 0.00000 0.00065 0.00065 1.93719 A107 1.85993 0.00004 0.00000 0.00129 0.00129 1.86122 D1 0.31187 -0.00013 0.00000 -0.00092 -0.00092 0.31095 D2 2.63884 0.00020 0.00000 0.00170 0.00170 2.64053 D3 1.79542 -0.00011 0.00000 -0.00060 -0.00060 1.79482 D4 -2.16080 0.00022 0.00000 0.00202 0.00202 -2.15878 D5 2.40145 -0.00006 0.00000 -0.00130 -0.00130 2.40015 D6 -1.55476 0.00028 0.00000 0.00132 0.00132 -1.55345 D7 -2.95444 -0.00001 0.00000 0.00049 0.00049 -2.95395 D8 -0.06368 -0.00002 0.00000 0.00086 0.00086 -0.06282 D9 -1.17741 0.00001 0.00000 0.00012 0.00012 -1.17728 D10 1.71336 0.00000 0.00000 0.00049 0.00049 1.71385 D11 0.60118 -0.00004 0.00000 -0.00150 -0.00150 0.59968 D12 -2.79124 -0.00006 0.00000 -0.00114 -0.00114 -2.79237 D13 -1.21400 -0.00002 0.00000 -0.00279 -0.00279 -1.21679 D14 0.80456 -0.00003 0.00000 -0.00183 -0.00183 0.80273 D15 2.97958 0.00002 0.00000 -0.00049 -0.00049 2.97909 D16 -3.04032 0.00002 0.00000 -0.00081 -0.00081 -3.04113 D17 -1.02177 0.00001 0.00000 0.00016 0.00016 -1.02161 D18 1.15326 0.00007 0.00000 0.00150 0.00150 1.15475 D19 1.52397 -0.00001 0.00000 -0.00094 -0.00094 1.52303 D20 -2.74066 -0.00002 0.00000 0.00003 0.00003 -2.74063 D21 -0.56564 0.00004 0.00000 0.00137 0.00137 -0.56427 D22 -2.63980 -0.00019 0.00000 -0.00152 -0.00152 -2.64132 D23 -0.31210 0.00013 0.00000 0.00066 0.00066 -0.31143 D24 2.16051 -0.00021 0.00000 -0.00184 -0.00184 2.15867 D25 -1.79498 0.00011 0.00000 0.00035 0.00035 -1.79463 D26 1.55367 -0.00026 0.00000 -0.00110 -0.00110 1.55257 D27 -2.40181 0.00006 0.00000 0.00109 0.00109 -2.40072 D28 0.06463 0.00001 0.00000 -0.00163 -0.00163 0.06300 D29 2.95549 -0.00001 0.00000 -0.00129 -0.00129 2.95420 D30 -1.71226 0.00000 0.00000 -0.00091 -0.00091 -1.71317 D31 1.17859 -0.00002 0.00000 -0.00057 -0.00057 1.17802 D32 2.79076 0.00005 0.00000 0.00146 0.00146 2.79222 D33 -0.60156 0.00003 0.00000 0.00180 0.00180 -0.59976 D34 -2.98030 -0.00001 0.00000 0.00105 0.00105 -2.97925 D35 1.21373 0.00003 0.00000 0.00316 0.00316 1.21689 D36 -0.80512 0.00004 0.00000 0.00251 0.00251 -0.80261 D37 -1.15341 -0.00006 0.00000 -0.00125 -0.00125 -1.15466 D38 3.04061 -0.00002 0.00000 0.00086 0.00086 3.04148 D39 1.02176 -0.00001 0.00000 0.00022 0.00022 1.02198 D40 0.56631 -0.00003 0.00000 -0.00188 -0.00188 0.56443 D41 -1.52285 0.00001 0.00000 0.00023 0.00022 -1.52262 D42 2.74148 0.00002 0.00000 -0.00042 -0.00042 2.74106 D43 -0.52850 -0.00003 0.00000 -0.00028 -0.00028 -0.52877 D44 0.00022 0.00000 0.00000 0.00005 0.00005 0.00027 D45 0.02419 0.00002 0.00000 0.00027 0.00027 0.02447 D46 -1.80301 0.00004 0.00000 0.00131 0.00131 -1.80170 D47 1.75844 0.00006 0.00000 0.00038 0.00038 1.75882 D48 0.41988 -0.00003 0.00000 -0.00043 -0.00043 0.41945 D49 -0.51554 0.00003 0.00000 -0.00001 -0.00001 -0.51556 D50 -0.88414 0.00000 0.00000 -0.00008 -0.00008 -0.88422 D51 -0.02352 -0.00001 0.00000 -0.00016 -0.00016 -0.02368 D52 0.00046 0.00000 0.00000 0.00006 0.00006 0.00052 D53 -1.82674 0.00003 0.00000 0.00110 0.00110 -1.82564 D54 1.73471 0.00005 0.00000 0.00017 0.00017 1.73487 D55 0.39614 -0.00004 0.00000 -0.00064 -0.00064 0.39550 D56 -0.53928 0.00001 0.00000 -0.00022 -0.00022 -0.53950 D57 -0.90787 -0.00002 0.00000 -0.00029 -0.00029 -0.90816 D58 1.80427 -0.00004 0.00000 -0.00164 -0.00164 1.80263 D59 1.82825 -0.00002 0.00000 -0.00142 -0.00143 1.82682 D60 0.00105 0.00000 0.00000 -0.00039 -0.00039 0.00066 D61 -2.72069 0.00002 0.00000 -0.00132 -0.00132 -2.72201 D62 2.22393 -0.00007 0.00000 -0.00213 -0.00213 2.22180 D63 1.28851 -0.00002 0.00000 -0.00171 -0.00171 1.28680 D64 0.91992 -0.00004 0.00000 -0.00178 -0.00178 0.91814 D65 -1.75868 -0.00006 0.00000 -0.00009 -0.00009 -1.75877 D66 -1.73470 -0.00004 0.00000 0.00013 0.00013 -1.73457 D67 2.72129 -0.00002 0.00000 0.00117 0.00117 2.72245 D68 -0.00045 0.00000 0.00000 0.00023 0.00024 -0.00021 D69 -1.33901 -0.00009 0.00000 -0.00057 -0.00057 -1.33959 D70 -2.27443 -0.00004 0.00000 -0.00016 -0.00016 -2.27459 D71 -2.64303 -0.00006 0.00000 -0.00022 -0.00022 -2.64325 D72 -0.41978 0.00003 0.00000 0.00060 0.00060 -0.41918 D73 -0.39580 0.00005 0.00000 0.00082 0.00082 -0.39498 D74 -2.22301 0.00007 0.00000 0.00186 0.00186 -2.22114 D75 1.33845 0.00009 0.00000 0.00093 0.00093 1.33937 D76 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D77 -0.93554 0.00006 0.00000 0.00054 0.00054 -0.93500 D78 -1.30413 0.00003 0.00000 0.00047 0.00047 -1.30366 D79 0.51605 -0.00002 0.00000 -0.00001 -0.00001 0.51604 D80 0.54003 -0.00001 0.00000 0.00021 0.00021 0.54024 D81 -1.28718 0.00001 0.00000 0.00125 0.00125 -1.28592 D82 2.27428 0.00004 0.00000 0.00032 0.00032 2.27459 D83 0.93571 -0.00006 0.00000 -0.00049 -0.00049 0.93522 D84 0.00029 0.00000 0.00000 -0.00007 -0.00007 0.00022 D85 -0.36830 -0.00003 0.00000 -0.00014 -0.00014 -0.36844 D86 0.88494 0.00000 0.00000 -0.00009 -0.00009 0.88485 D87 0.90892 0.00001 0.00000 0.00013 0.00013 0.90905 D88 -0.91828 0.00004 0.00000 0.00117 0.00117 -0.91711 D89 2.64317 0.00006 0.00000 0.00023 0.00023 2.64341 D90 1.30461 -0.00003 0.00000 -0.00057 -0.00057 1.30403 D91 0.36919 0.00002 0.00000 -0.00016 -0.00016 0.36903 D92 0.00059 -0.00001 0.00000 -0.00022 -0.00022 0.00037 D93 -2.21914 0.00005 0.00000 -0.00027 -0.00027 -2.21941 D94 0.91432 -0.00004 0.00000 -0.00062 -0.00062 0.91370 D95 2.83967 0.00008 0.00000 0.00145 0.00145 2.84112 D96 -0.31005 -0.00002 0.00000 0.00111 0.00110 -0.30895 D97 0.08807 0.00003 0.00000 -0.00070 -0.00070 0.08737 D98 -3.06166 -0.00007 0.00000 -0.00105 -0.00105 -3.06270 D99 -1.77968 -0.00001 0.00000 -0.00171 -0.00171 -1.78138 D100 1.35378 -0.00011 0.00000 -0.00205 -0.00206 1.35173 D101 -2.22801 -0.00010 0.00000 -0.00225 -0.00224 -2.23026 D102 0.90545 -0.00019 0.00000 -0.00260 -0.00259 0.90286 D103 1.40964 -0.00013 0.00000 -0.00195 -0.00195 1.40769 D104 -2.72926 -0.00005 0.00000 -0.00066 -0.00066 -2.72993 D105 1.81049 -0.00010 0.00000 -0.00174 -0.00174 1.80875 D106 -2.32842 -0.00002 0.00000 -0.00045 -0.00045 -2.32887 D107 -2.14404 -0.00008 0.00000 -0.00152 -0.00152 -2.14557 D108 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D109 2.52968 -0.00004 0.00000 -0.00150 -0.00150 2.52818 D110 -1.60922 0.00004 0.00000 -0.00021 -0.00021 -1.60944 D111 2.38847 -0.00004 0.00000 -0.00186 -0.00186 2.38661 D112 -1.75044 0.00004 0.00000 -0.00057 -0.00057 -1.75101 D113 2.60141 0.00002 0.00000 -0.00026 -0.00026 2.60115 D114 0.09008 0.00008 0.00000 0.00420 0.00420 0.09428 D115 -0.00052 0.00000 0.00000 0.00013 0.00013 -0.00039 D116 -2.51185 0.00006 0.00000 0.00460 0.00460 -2.50725 D117 1.99903 0.00014 0.00000 0.00181 0.00181 2.00084 D118 -0.51230 0.00020 0.00000 0.00627 0.00627 -0.50603 D119 1.55117 -0.00002 0.00000 0.00011 0.00011 1.55128 D120 -0.96017 0.00004 0.00000 0.00458 0.00458 -0.95559 D121 0.52819 0.00004 0.00000 0.00035 0.00035 0.52855 D122 -0.91481 0.00004 0.00000 0.00053 0.00052 -0.91428 D123 2.21855 -0.00005 0.00000 0.00033 0.00033 2.21888 D124 3.06251 0.00006 0.00000 0.00050 0.00050 3.06301 D125 -0.08732 -0.00003 0.00000 0.00031 0.00030 -0.08701 D126 0.30946 0.00002 0.00000 -0.00098 -0.00098 0.30848 D127 -2.84037 -0.00007 0.00000 -0.00117 -0.00117 -2.84154 D128 -1.35347 0.00010 0.00000 0.00176 0.00176 -1.35172 D129 1.77988 0.00001 0.00000 0.00156 0.00156 1.78145 D130 -0.90528 0.00019 0.00000 0.00240 0.00240 -0.90288 D131 2.22807 0.00010 0.00000 0.00221 0.00221 2.23028 D132 2.72967 0.00004 0.00000 0.00039 0.00039 2.73006 D133 -1.40986 0.00013 0.00000 0.00212 0.00212 -1.40774 D134 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D135 2.14389 0.00009 0.00000 0.00150 0.00150 2.14539 D136 2.32846 0.00001 0.00000 -0.00003 -0.00003 2.32843 D137 -1.81107 0.00010 0.00000 0.00170 0.00170 -1.80937 D138 1.60991 -0.00006 0.00000 -0.00022 -0.00022 1.60969 D139 -2.52962 0.00003 0.00000 0.00151 0.00151 -2.52811 D140 1.75137 -0.00006 0.00000 -0.00002 -0.00002 1.75135 D141 -2.38816 0.00003 0.00000 0.00172 0.00172 -2.38644 D142 -0.08860 -0.00008 0.00000 -0.00464 -0.00464 -0.09324 D143 -2.60139 -0.00002 0.00000 0.00030 0.00030 -2.60109 D144 2.51227 -0.00007 0.00000 -0.00481 -0.00481 2.50746 D145 -0.00052 0.00000 0.00000 0.00013 0.00013 -0.00039 D146 0.51290 -0.00020 0.00000 -0.00657 -0.00657 0.50633 D147 -1.99989 -0.00013 0.00000 -0.00163 -0.00163 -2.00152 D148 0.96132 -0.00005 0.00000 -0.00491 -0.00491 0.95641 D149 -1.55146 0.00002 0.00000 0.00003 0.00003 -1.55144 D150 -1.13205 -0.00002 0.00000 0.00045 0.00045 -1.13160 D151 -0.14687 -0.00010 0.00000 0.00058 0.00058 -0.14629 D152 3.00195 -0.00001 0.00000 0.00091 0.00091 3.00286 D153 -1.37408 -0.00008 0.00000 0.00029 0.00029 -1.37379 D154 1.13265 0.00001 0.00000 -0.00075 -0.00075 1.13190 D155 -3.00230 0.00002 0.00000 -0.00064 -0.00064 -3.00294 D156 0.14661 0.00010 0.00000 -0.00045 -0.00045 0.14616 D157 1.37412 0.00008 0.00000 -0.00039 -0.00039 1.37373 D158 -1.47847 -0.00032 0.00000 -0.00333 -0.00333 -1.48180 D159 0.60070 -0.00025 0.00000 -0.00181 -0.00181 0.59890 D160 0.66956 0.00008 0.00000 -0.00022 -0.00022 0.66934 D161 2.74874 0.00014 0.00000 0.00130 0.00130 2.75004 D162 -2.74891 -0.00015 0.00000 -0.00148 -0.00148 -2.75040 D163 -0.66978 -0.00008 0.00000 0.00014 0.00014 -0.66963 D164 -0.60125 0.00026 0.00000 0.00183 0.00183 -0.59942 D165 1.47788 0.00033 0.00000 0.00346 0.00346 1.48134 D166 0.00018 0.00000 0.00000 -0.00013 -0.00013 0.00005 D167 -0.80465 0.00001 0.00000 -0.00044 -0.00044 -0.80509 D168 -1.31485 0.00012 0.00000 0.00029 0.00029 -1.31456 D169 -2.89264 0.00005 0.00000 0.00007 0.00007 -2.89257 D170 0.80471 0.00000 0.00000 0.00042 0.00042 0.80514 D171 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D172 -0.51032 0.00011 0.00000 0.00085 0.00085 -0.50947 D173 -2.08811 0.00005 0.00000 0.00063 0.00063 -2.08748 D174 1.31528 -0.00012 0.00000 -0.00045 -0.00045 1.31483 D175 0.51045 -0.00011 0.00000 -0.00076 -0.00076 0.50969 D176 0.00025 0.00000 0.00000 -0.00003 -0.00003 0.00022 D177 -1.57755 -0.00007 0.00000 -0.00025 -0.00025 -1.57779 D178 2.89309 -0.00005 0.00000 -0.00034 -0.00034 2.89275 D179 2.08826 -0.00005 0.00000 -0.00065 -0.00065 2.08761 D180 1.57806 0.00006 0.00000 0.00008 0.00008 1.57814 D181 0.00027 0.00000 0.00000 -0.00014 -0.00014 0.00012 D182 -0.00040 0.00000 0.00000 0.00029 0.00029 -0.00011 D183 -0.84344 -0.00001 0.00000 -0.00119 -0.00119 -0.84462 D184 -1.15501 0.00000 0.00000 -0.00096 -0.00096 -1.15597 D185 2.06855 -0.00006 0.00000 -0.00236 -0.00236 2.06619 D186 -2.17157 -0.00003 0.00000 -0.00099 -0.00099 -2.17256 D187 0.84329 0.00000 0.00000 0.00141 0.00142 0.84471 D188 0.00026 0.00000 0.00000 -0.00006 -0.00006 0.00019 D189 -0.31132 0.00000 0.00000 0.00017 0.00017 -0.31115 D190 2.91224 -0.00005 0.00000 -0.00124 -0.00124 2.91101 D191 -1.32787 -0.00002 0.00000 0.00013 0.00013 -1.32774 D192 1.15484 0.00000 0.00000 0.00128 0.00128 1.15613 D193 0.31180 0.00000 0.00000 -0.00019 -0.00019 0.31161 D194 0.00023 0.00000 0.00000 0.00004 0.00004 0.00027 D195 -3.05939 -0.00005 0.00000 -0.00137 -0.00137 -3.06076 D196 -1.01632 -0.00002 0.00000 0.00000 0.00000 -1.01632 D197 -2.06998 0.00006 0.00000 0.00307 0.00307 -2.06691 D198 -2.91302 0.00006 0.00000 0.00159 0.00159 -2.91143 D199 3.05859 0.00006 0.00000 0.00182 0.00182 3.06041 D200 -0.00103 0.00001 0.00000 0.00042 0.00042 -0.00062 D201 2.04204 0.00004 0.00000 0.00179 0.00179 2.04382 D202 2.17044 0.00003 0.00000 0.00157 0.00157 2.17201 D203 1.32740 0.00002 0.00000 0.00009 0.00009 1.32749 D204 1.01583 0.00002 0.00000 0.00032 0.00032 1.01615 D205 -2.04379 -0.00003 0.00000 -0.00109 -0.00109 -2.04488 D206 -0.00073 0.00000 0.00000 0.00028 0.00028 -0.00044 Item Value Threshold Converged? Maximum Force 0.001294 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.006337 0.001800 NO RMS Displacement 0.000983 0.001200 YES Predicted change in Energy=-1.934259D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015612 0.008266 -0.004799 2 6 0 -0.014920 0.008091 2.715964 3 1 0 0.160493 0.004253 3.775545 4 1 0 0.159535 0.004539 -1.064406 5 8 0 2.951078 1.023306 -0.885242 6 6 0 2.019192 -0.606785 2.041325 7 1 0 1.966369 -1.456996 2.680818 8 6 0 2.019409 -0.607168 0.670066 9 1 0 1.966230 -1.457655 0.031012 10 8 0 2.930310 1.387902 1.355225 11 6 0 2.670996 0.640255 2.502906 12 6 0 2.671032 0.639638 0.207835 13 8 0 2.951036 1.024357 3.595831 14 6 0 -0.078404 1.206862 2.053607 15 1 0 0.103597 2.122327 2.581181 16 6 0 -0.078726 1.206941 0.657698 17 1 0 0.103143 2.122430 0.130111 18 6 0 -0.692448 -1.219538 0.575904 19 1 0 -1.718640 -1.211442 0.223596 20 1 0 -0.239111 -2.121974 0.188325 21 6 0 -0.692123 -1.219592 2.135355 22 1 0 -1.718172 -1.210888 2.488089 23 1 0 -0.239036 -2.122232 2.522753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.720763 0.000000 3 H 3.784446 1.074010 0.000000 4 H 1.073991 3.784395 4.839951 0.000000 5 O 3.256798 4.774567 5.527094 2.977029 0.000000 6 C 2.950481 2.229533 2.614506 3.671186 3.477126 7 H 3.645240 2.464390 2.568046 4.407656 4.454024 8 C 2.230586 2.950039 3.670613 2.615667 2.438327 9 H 2.465341 3.644494 4.406743 2.569455 2.822165 10 O 3.525836 3.525602 3.929926 3.930077 2.270034 11 C 3.729055 2.767520 2.885607 4.408774 3.421216 12 C 2.768014 3.728794 4.408523 2.886099 1.191824 13 O 4.774722 3.256356 2.976581 5.527234 4.481073 14 C 2.382774 1.371057 2.113861 3.350254 4.224723 15 H 3.342269 2.121841 2.432279 4.216452 4.618667 16 C 1.371024 2.382807 3.350322 2.113807 3.405011 17 H 2.121790 3.342305 4.216534 2.432183 3.217102 18 C 1.517507 2.558510 3.530279 2.216948 4.521126 19 H 2.107168 3.256043 4.198261 2.581686 5.294326 20 H 2.150621 3.313064 4.189113 2.500062 4.606804 21 C 2.558430 1.517536 2.216973 3.530197 5.237128 22 H 3.255693 2.106871 2.581374 4.198007 6.178420 23 H 3.313225 2.150775 2.500209 4.189239 5.629002 6 7 8 9 10 6 C 0.000000 7 H 1.065176 0.000000 8 C 1.371259 2.183607 0.000000 9 H 2.183608 2.649806 1.065151 0.000000 10 O 2.297748 3.283263 2.297713 3.283320 0.000000 11 C 1.480882 2.219597 2.310828 3.317858 1.394055 12 C 2.310877 3.317841 1.480809 2.219606 1.394141 13 O 2.438328 2.822044 3.477053 4.454005 2.270001 14 C 2.772972 3.416230 3.099308 3.920596 3.094006 15 H 3.377721 4.036260 3.843545 4.773787 3.167437 16 C 3.099240 3.920712 2.773683 3.416819 3.094122 17 H 3.843514 4.773888 3.378511 4.037069 3.167540 18 C 3.142597 3.399463 2.781732 2.724367 4.531055 19 H 4.200135 4.435935 3.812807 3.698105 5.445173 20 H 3.290796 3.393944 2.761816 2.308592 4.870946 21 C 2.781295 2.724237 3.142378 3.398790 4.530965 22 H 3.812142 3.697777 4.199904 4.435419 5.444766 23 H 2.761874 2.308968 3.290660 3.393175 4.871233 11 12 13 14 15 11 C 0.000000 12 C 2.295071 0.000000 13 O 1.191823 3.421247 0.000000 14 C 2.842906 3.359765 3.404301 0.000000 15 H 2.965502 3.797745 3.216047 1.072164 0.000000 16 C 3.359598 2.843481 4.224384 1.395909 2.137981 17 H 3.797482 2.966272 4.618168 2.138004 2.451071 18 C 4.299409 3.860701 5.237365 2.906557 3.977800 19 H 5.281376 4.764029 6.178725 3.447826 4.471328 20 H 4.632053 4.011959 5.629168 3.819195 4.884394 21 C 3.860659 4.299173 4.521162 2.504199 3.464153 22 H 4.763585 5.281015 5.293856 2.953494 3.799715 23 H 4.012482 4.631984 4.607502 3.365823 4.258767 16 17 18 19 20 16 C 0.000000 17 H 1.072169 0.000000 18 C 2.504225 3.464167 0.000000 19 H 2.954037 3.800308 1.085015 0.000000 20 H 3.365666 4.258579 1.081722 1.737619 0.000000 21 C 2.906508 3.977759 1.559451 2.169937 2.193271 22 H 3.447319 4.470823 2.169939 2.264492 2.882119 23 H 3.819361 4.884566 2.193321 2.881820 2.334428 21 22 23 21 C 0.000000 22 H 1.085022 0.000000 23 H 1.081722 1.737697 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.253012 1.360301 0.316441 2 6 0 -1.252527 -1.360462 0.315570 3 1 0 -1.094480 -2.420035 0.239268 4 1 0 -1.095105 2.419916 0.240681 5 8 0 1.867705 2.240709 0.011906 6 6 0 0.344344 -0.685646 -1.086374 7 1 0 -0.055848 -1.325011 -1.838477 8 6 0 0.344419 0.685612 -1.086599 9 1 0 -0.056177 1.324795 -1.838607 10 8 0 1.999731 0.000184 0.352019 11 6 0 1.454047 -1.147392 -0.221295 12 6 0 1.453887 1.147679 -0.221513 13 8 0 1.867983 -2.240364 0.012180 14 6 0 -0.813852 -0.698291 1.433109 15 1 0 -0.269087 -1.225998 2.190930 16 6 0 -0.814076 0.697618 1.433532 17 1 0 -0.269393 1.225072 2.191594 18 6 0 -2.377562 0.779758 -0.520927 19 1 0 -3.308260 1.132024 -0.088529 20 1 0 -2.338637 1.167494 -1.530019 21 6 0 -2.377330 -0.779693 -0.521354 22 1 0 -3.307665 -1.132469 -0.088573 23 1 0 -2.338738 -1.166934 -1.530649 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2362790 0.8961272 0.6730176 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 824.8300630472 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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=46074651. SCF Done: E(RHF) = -605.610357381 A.U. after 11 cycles Convg = 0.4705D-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 0.000108819 0.000006886 0.000193004 2 6 0.000131863 0.000000683 -0.000199049 3 1 0.000149473 -0.000014510 -0.000013293 4 1 0.000161586 -0.000021588 0.000002500 5 8 -0.000104713 0.000126419 0.000230426 6 6 -0.000120291 0.000182857 -0.000384711 7 1 -0.000202397 0.000038102 0.000009913 8 6 -0.000194409 0.000191842 0.000379612 9 1 -0.000201431 0.000034727 -0.000022761 10 8 0.000060145 0.000653234 -0.000010649 11 6 0.000304985 -0.000502362 -0.000298812 12 6 0.000300744 -0.000492818 0.000314614 13 8 -0.000106095 0.000130478 -0.000225642 14 6 -0.000201021 0.000140159 -0.000232299 15 1 0.000011897 -0.000035062 0.000078985 16 6 -0.000169883 0.000124200 0.000233418 17 1 0.000009632 -0.000033886 -0.000070840 18 6 0.000165453 -0.000548761 -0.000326453 19 1 -0.000084990 0.000320363 0.000258376 20 1 -0.000022473 -0.000045528 0.000001352 21 6 0.000107122 -0.000498556 0.000352947 22 1 -0.000088939 0.000279399 -0.000271821 23 1 -0.000015077 -0.000036277 0.000001183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000653234 RMS 0.000225172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000406087 RMS 0.000052155 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02321 -0.00031 0.00596 0.00775 0.01058 Eigenvalues --- 0.02027 0.02264 0.02355 0.02620 0.02768 Eigenvalues --- 0.02825 0.02916 0.03264 0.03423 0.03424 Eigenvalues --- 0.03544 0.03590 0.03709 0.03871 0.04182 Eigenvalues --- 0.04499 0.04579 0.05281 0.05680 0.05958 Eigenvalues --- 0.06741 0.06946 0.07237 0.07607 0.07896 Eigenvalues --- 0.08082 0.08294 0.08816 0.08949 0.10081 Eigenvalues --- 0.11391 0.11963 0.12636 0.13694 0.13881 Eigenvalues --- 0.15919 0.17286 0.17840 0.21607 0.23637 Eigenvalues --- 0.26057 0.27277 0.28013 0.28169 0.28831 Eigenvalues --- 0.28862 0.31302 0.32204 0.32836 0.35409 Eigenvalues --- 0.35410 0.36961 0.36961 0.38674 0.41952 Eigenvalues --- 0.46164 1.08949 1.09030 Eigenvectors required to have negative eigenvalues: R8 R2 R13 R14 R10 1 0.31903 0.29494 0.21720 0.19428 0.16494 R9 R4 R19 R3 R25 1 0.15309 0.15039 0.14549 0.13684 0.13427 RFO step: Lambda0=5.678880893D-08 Lambda=-4.86906186D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.862 Iteration 1 RMS(Cart)= 0.01584200 RMS(Int)= 0.00488001 Iteration 2 RMS(Cart)= 0.00157956 RMS(Int)= 0.00092503 Iteration 3 RMS(Cart)= 0.00002323 RMS(Int)= 0.00092455 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00092455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02955 0.00003 0.00000 0.00039 0.00020 2.02975 R2 4.21520 -0.00004 0.00000 -0.09057 -0.09043 4.12476 R3 4.65882 -0.00006 0.00000 -0.05011 -0.04995 4.60887 R4 5.23079 0.00004 0.00000 -0.01699 -0.01706 5.21372 R5 2.59086 0.00003 0.00000 0.02134 0.02200 2.61286 R6 2.86767 0.00004 0.00000 0.00598 0.00626 2.87393 R7 2.02958 0.00002 0.00000 0.00175 0.00182 2.03140 R8 4.21321 -0.00003 0.00000 0.03508 0.03483 4.24804 R9 4.65702 -0.00006 0.00000 0.03991 0.03989 4.69691 R10 5.22985 0.00004 0.00000 0.06420 0.06401 5.29387 R11 2.59092 0.00002 0.00000 0.01696 0.01693 2.60785 R12 2.86773 0.00004 0.00000 0.00145 0.00147 2.86919 R13 4.94070 -0.00007 0.00000 0.01918 0.01911 4.95982 R14 4.94289 -0.00007 0.00000 -0.09685 -0.09545 4.84744 R15 2.25222 -0.00020 0.00000 -0.00297 -0.00297 2.24925 R16 2.01289 0.00001 0.00000 0.00207 0.00215 2.01504 R17 2.59130 -0.00041 0.00000 -0.00072 -0.00160 2.58970 R18 2.79846 0.00003 0.00000 -0.00443 -0.00451 2.79395 R19 5.24016 0.00004 0.00000 0.05059 0.05019 5.29035 R20 5.25589 0.00001 0.00000 0.00356 0.00327 5.25915 R21 5.21918 0.00003 0.00000 0.06471 0.06458 5.28376 R22 5.14806 -0.00007 0.00000 0.00156 0.00124 5.14931 R23 2.01284 0.00001 0.00000 0.00223 0.00262 2.01546 R24 2.79832 0.00003 0.00000 0.00527 0.00557 2.80390 R25 5.24150 0.00003 0.00000 -0.00047 -0.00104 5.24046 R26 5.25671 0.00000 0.00000 -0.04127 -0.04106 5.21565 R27 5.21908 0.00003 0.00000 0.04165 0.04200 5.26108 R28 5.14831 -0.00007 0.00000 -0.02454 -0.02475 5.12356 R29 2.63438 -0.00014 0.00000 0.00192 0.00169 2.63608 R30 2.63454 -0.00015 0.00000 -0.00456 -0.00464 2.62990 R31 2.25222 -0.00019 0.00000 -0.00211 -0.00211 2.25011 R32 5.37231 0.00005 0.00000 0.09220 0.09196 5.46427 R33 5.37340 0.00004 0.00000 0.06701 0.06682 5.44022 R34 2.02610 0.00001 0.00000 0.00039 0.00039 2.02649 R35 2.63789 -0.00023 0.00000 -0.02698 -0.02689 2.61100 R36 2.02610 0.00001 0.00000 0.00029 0.00029 2.02639 R37 2.05038 0.00000 0.00000 -0.00084 -0.00084 2.04954 R38 2.04416 -0.00002 0.00000 -0.00336 -0.00357 2.04059 R39 2.94694 -0.00016 0.00000 0.00719 0.00820 2.95514 R40 2.05040 0.00000 0.00000 0.00040 0.00040 2.05080 R41 2.04416 -0.00002 0.00000 -0.00345 -0.00312 2.04103 A1 1.45169 -0.00003 0.00000 -0.00648 -0.00586 1.44583 A2 1.48900 -0.00001 0.00000 -0.01405 -0.01347 1.47553 A3 2.07977 -0.00002 0.00000 -0.01051 -0.01053 2.06924 A4 2.03473 -0.00002 0.00000 0.00105 0.00053 2.03527 A5 0.86881 0.00002 0.00000 0.00677 0.00663 0.87543 A6 2.15298 0.00003 0.00000 0.03786 0.03751 2.19049 A7 2.19946 0.00001 0.00000 0.01608 0.01594 2.21540 A8 2.09664 0.00005 0.00000 -0.00556 -0.00587 2.09077 A9 1.45115 -0.00002 0.00000 -0.00140 -0.00130 1.44984 A10 1.48896 -0.00001 0.00000 -0.00855 -0.00849 1.48047 A11 2.07979 -0.00003 0.00000 -0.00401 -0.00400 2.07579 A12 2.03471 -0.00002 0.00000 0.00640 0.00618 2.04089 A13 0.86904 0.00002 0.00000 -0.01108 -0.01099 0.85805 A14 2.15332 0.00003 0.00000 0.00144 0.00137 2.15469 A15 2.19991 0.00001 0.00000 -0.02070 -0.02065 2.17926 A16 2.09652 0.00005 0.00000 0.00361 0.00372 2.10024 A17 1.87844 0.00001 0.00000 -0.00753 -0.00769 1.87074 A18 0.86663 0.00001 0.00000 -0.00648 -0.00646 0.86017 A19 1.32128 -0.00002 0.00000 0.00818 0.00829 1.32957 A20 2.29626 0.00002 0.00000 -0.00855 -0.00873 2.28753 A21 1.48003 0.00003 0.00000 0.01148 0.01151 1.49154 A22 0.80437 0.00000 0.00000 -0.00368 -0.00363 0.80074 A23 0.84469 0.00001 0.00000 0.00050 0.00048 0.84517 A24 0.96592 0.00001 0.00000 -0.00708 -0.00696 0.95896 A25 2.21448 -0.00001 0.00000 -0.00181 -0.00182 2.21266 A26 2.10232 0.00004 0.00000 -0.00051 -0.00067 2.10165 A27 2.07359 -0.00002 0.00000 0.00229 0.00241 2.07600 A28 0.94818 -0.00003 0.00000 -0.00180 -0.00150 0.94667 A29 1.88795 -0.00004 0.00000 -0.00265 -0.00255 1.88540 A30 1.57553 0.00002 0.00000 -0.00730 -0.00752 1.56801 A31 1.60470 0.00002 0.00000 -0.00371 -0.00375 1.60096 A32 1.74598 0.00002 0.00000 0.00601 0.00572 1.75170 A33 2.21940 0.00003 0.00000 0.01736 0.01739 2.23679 A34 2.44590 0.00004 0.00000 0.00423 0.00423 2.45013 A35 0.93545 0.00002 0.00000 -0.00078 -0.00072 0.93473 A36 1.30736 0.00002 0.00000 -0.00628 -0.00629 1.30107 A37 1.87793 0.00001 0.00000 0.00592 0.00620 1.88413 A38 0.86648 0.00001 0.00000 0.00417 0.00375 0.87023 A39 2.29552 0.00003 0.00000 0.01503 0.01526 2.31078 A40 1.32161 -0.00002 0.00000 0.01527 0.01520 1.33682 A41 1.47967 0.00003 0.00000 0.01507 0.01490 1.49457 A42 0.80407 0.00001 0.00000 0.00840 0.00832 0.81239 A43 0.84443 0.00001 0.00000 0.01294 0.01283 0.85726 A44 0.96566 0.00001 0.00000 0.00838 0.00785 0.97352 A45 2.21452 0.00000 0.00000 -0.01156 -0.01174 2.20278 A46 1.88808 -0.00005 0.00000 -0.00720 -0.00718 1.88089 A47 1.57495 0.00002 0.00000 0.00225 0.00260 1.57755 A48 1.60456 0.00002 0.00000 0.00546 0.00583 1.61039 A49 1.74615 0.00002 0.00000 0.00738 0.00785 1.75400 A50 2.10247 0.00004 0.00000 -0.00078 -0.00194 2.10053 A51 2.07349 -0.00002 0.00000 0.01943 0.01927 2.09277 A52 0.94786 -0.00003 0.00000 0.00436 0.00449 0.95235 A53 2.21903 0.00003 0.00000 0.03141 0.03147 2.25050 A54 2.44528 0.00004 0.00000 0.02329 0.02244 2.46773 A55 0.93526 0.00002 0.00000 0.00743 0.00754 0.94280 A56 1.30711 0.00002 0.00000 0.00633 0.00596 1.31307 A57 1.93383 -0.00026 0.00000 -0.01635 -0.01634 1.91749 A58 1.94595 0.00008 0.00000 0.01059 0.01056 1.95651 A59 1.80396 0.00000 0.00000 -0.00822 -0.00804 1.79592 A60 1.85135 0.00017 0.00000 0.01260 0.01254 1.86389 A61 2.29247 0.00000 0.00000 0.00338 0.00329 2.29575 A62 2.13934 -0.00017 0.00000 -0.01613 -0.01617 2.12317 A63 1.51366 0.00006 0.00000 0.01233 0.01226 1.52592 A64 1.88382 -0.00003 0.00000 -0.01293 -0.01267 1.87115 A65 1.80394 0.00000 0.00000 0.00701 0.00723 1.81117 A66 1.94567 0.00009 0.00000 0.00526 0.00530 1.95097 A67 2.29259 0.00000 0.00000 -0.00158 -0.00135 2.29124 A68 2.13926 -0.00017 0.00000 -0.01058 -0.01074 2.12853 A69 1.88399 -0.00003 0.00000 0.00188 0.00205 1.88604 A70 1.85130 0.00017 0.00000 0.01200 0.01174 1.86304 A71 1.51332 0.00006 0.00000 0.00533 0.00546 1.51879 A72 2.09552 -0.00001 0.00000 -0.01352 -0.01351 2.08201 A73 2.07506 -0.00003 0.00000 -0.00141 -0.00154 2.07352 A74 2.01776 -0.00001 0.00000 0.01833 0.01830 2.03605 A75 1.56658 -0.00002 0.00000 -0.01214 -0.01217 1.55441 A76 1.49898 0.00000 0.00000 0.03008 0.03011 1.52908 A77 1.72974 -0.00004 0.00000 -0.01926 -0.01916 1.71058 A78 2.08525 0.00003 0.00000 0.01705 0.01713 2.10237 A79 2.07505 -0.00003 0.00000 -0.00544 -0.00520 2.06984 A80 2.09548 -0.00001 0.00000 -0.01346 -0.01316 2.08233 A81 1.56613 -0.00002 0.00000 0.01719 0.01703 1.58315 A82 2.01789 -0.00001 0.00000 0.01070 0.01008 2.02797 A83 1.72943 -0.00004 0.00000 0.01458 0.01453 1.74397 A84 1.49920 0.00000 0.00000 0.01753 0.01716 1.51636 A85 2.08528 0.00003 0.00000 0.02013 0.01967 2.10495 A86 1.86664 0.00001 0.00000 -0.03593 -0.03484 1.83180 A87 1.92939 0.00003 0.00000 0.01581 0.01588 1.94527 A88 1.96341 -0.00004 0.00000 -0.00623 -0.00666 1.95675 A89 2.76898 0.00000 0.00000 -0.02964 -0.03493 2.73404 A90 1.53674 -0.00002 0.00000 0.01030 0.00974 1.54649 A91 2.60351 0.00002 0.00000 0.04296 0.04499 2.64850 A92 0.98416 0.00001 0.00000 0.03415 0.03442 1.01858 A93 1.77195 -0.00002 0.00000 0.00885 0.00835 1.78030 A94 1.86111 0.00001 0.00000 0.04671 0.05098 1.91209 A95 1.90170 0.00000 0.00000 -0.03992 -0.04732 1.85438 A96 1.93712 -0.00001 0.00000 0.01923 0.01945 1.95657 A97 1.96347 -0.00004 0.00000 -0.00662 -0.00648 1.95700 A98 1.86620 0.00003 0.00000 -0.03695 -0.03702 1.82918 A99 1.92957 0.00002 0.00000 0.01588 0.01558 1.94516 A100 1.53718 -0.00003 0.00000 -0.01205 -0.01184 1.52533 A101 2.76815 0.00002 0.00000 -0.00109 -0.00721 2.76094 A102 1.77260 -0.00003 0.00000 -0.01326 -0.01310 1.75950 A103 2.60300 0.00003 0.00000 0.05703 0.05634 2.65935 A104 0.98463 0.00001 0.00000 0.02683 0.02723 1.01186 A105 1.90170 0.00000 0.00000 -0.03510 -0.03769 1.86400 A106 1.93719 -0.00001 0.00000 0.02367 0.02363 1.96082 A107 1.86122 0.00001 0.00000 0.03818 0.03892 1.90014 D1 0.31095 0.00005 0.00000 -0.00435 -0.00455 0.30640 D2 2.64053 -0.00011 0.00000 -0.00886 -0.00904 2.63150 D3 1.79482 0.00002 0.00000 -0.00107 -0.00106 1.79376 D4 -2.15878 -0.00014 0.00000 -0.00558 -0.00555 -2.16433 D5 2.40015 0.00001 0.00000 -0.00895 -0.00959 2.39056 D6 -1.55345 -0.00015 0.00000 -0.01346 -0.01407 -1.56752 D7 -2.95395 0.00004 0.00000 -0.00694 -0.00737 -2.96132 D8 -0.06282 0.00001 0.00000 0.00149 0.00138 -0.06144 D9 -1.17728 0.00001 0.00000 0.00254 0.00242 -1.17487 D10 1.71385 -0.00002 0.00000 0.01096 0.01116 1.72502 D11 0.59968 0.00005 0.00000 0.03373 0.03326 0.63294 D12 -2.79237 0.00002 0.00000 0.04216 0.04201 -2.75037 D13 -1.21679 -0.00005 0.00000 -0.07153 -0.07673 -1.29352 D14 0.80273 -0.00001 0.00000 -0.02810 -0.02798 0.77475 D15 2.97909 -0.00004 0.00000 0.00458 0.00508 2.98417 D16 -3.04113 -0.00002 0.00000 -0.06381 -0.06919 -3.11032 D17 -1.02161 0.00002 0.00000 -0.02037 -0.02043 -1.04204 D18 1.15475 0.00000 0.00000 0.01231 0.01263 1.16738 D19 1.52303 -0.00006 0.00000 -0.11379 -0.11909 1.40395 D20 -2.74063 -0.00002 0.00000 -0.07035 -0.07033 -2.81096 D21 -0.56427 -0.00004 0.00000 -0.03767 -0.03727 -0.60154 D22 -2.64132 0.00011 0.00000 0.01268 0.01283 -2.62849 D23 -0.31143 -0.00005 0.00000 -0.00690 -0.00670 -0.31813 D24 2.15867 0.00014 0.00000 0.00723 0.00718 2.16585 D25 -1.79463 -0.00003 0.00000 -0.01235 -0.01235 -1.80698 D26 1.55257 0.00015 0.00000 0.01791 0.01785 1.57042 D27 -2.40072 -0.00001 0.00000 -0.00168 -0.00169 -2.40241 D28 0.06300 -0.00001 0.00000 -0.03999 -0.03983 0.02317 D29 2.95420 -0.00004 0.00000 -0.02800 -0.02791 2.92629 D30 -1.71317 0.00002 0.00000 -0.03590 -0.03583 -1.74900 D31 1.17802 -0.00001 0.00000 -0.02390 -0.02391 1.15411 D32 2.79222 -0.00002 0.00000 -0.02219 -0.02204 2.77018 D33 -0.59976 -0.00006 0.00000 -0.01019 -0.01012 -0.60989 D34 -2.97925 0.00004 0.00000 0.01701 0.01690 -2.96235 D35 1.21689 0.00005 0.00000 0.08805 0.08846 1.30534 D36 -0.80261 0.00001 0.00000 0.05529 0.05549 -0.74713 D37 -1.15466 0.00001 0.00000 -0.00412 -0.00415 -1.15881 D38 3.04148 0.00002 0.00000 0.06691 0.06740 3.10888 D39 1.02198 -0.00002 0.00000 0.03416 0.03443 1.05641 D40 0.56443 0.00005 0.00000 0.00202 0.00177 0.56620 D41 -1.52262 0.00006 0.00000 0.07305 0.07333 -1.44929 D42 2.74106 0.00002 0.00000 0.04029 0.04036 2.78142 D43 -0.52877 0.00000 0.00000 0.00196 0.00204 -0.52673 D44 0.00027 0.00000 0.00000 0.00192 0.00188 0.00214 D45 0.02447 0.00001 0.00000 0.00790 0.00793 0.03240 D46 -1.80170 0.00001 0.00000 -0.01993 -0.01987 -1.82157 D47 1.75882 0.00002 0.00000 0.02964 0.02972 1.78854 D48 0.41945 0.00000 0.00000 0.00229 0.00223 0.42168 D49 -0.51556 -0.00002 0.00000 -0.00513 -0.00531 -0.52086 D50 -0.88422 -0.00002 0.00000 -0.00423 -0.00398 -0.88819 D51 -0.02368 -0.00001 0.00000 -0.00295 -0.00300 -0.02668 D52 0.00052 0.00000 0.00000 0.00303 0.00306 0.00358 D53 -1.82564 0.00001 0.00000 -0.02480 -0.02475 -1.85039 D54 1.73487 0.00001 0.00000 0.02476 0.02484 1.75972 D55 0.39550 0.00000 0.00000 -0.00258 -0.00264 0.39286 D56 -0.53950 -0.00002 0.00000 -0.01000 -0.01018 -0.54968 D57 -0.90816 -0.00002 0.00000 -0.00910 -0.00885 -0.91702 D58 1.80263 -0.00002 0.00000 0.00012 0.00005 1.80267 D59 1.82682 -0.00001 0.00000 0.00609 0.00611 1.83293 D60 0.00066 0.00000 0.00000 -0.02174 -0.02170 -0.02104 D61 -2.72201 0.00000 0.00000 0.02783 0.02789 -2.69412 D62 2.22180 -0.00001 0.00000 0.00048 0.00041 2.22221 D63 1.28680 -0.00003 0.00000 -0.00694 -0.00713 1.27967 D64 0.91814 -0.00003 0.00000 -0.00604 -0.00580 0.91234 D65 -1.75877 -0.00001 0.00000 -0.01262 -0.01268 -1.77145 D66 -1.73457 -0.00001 0.00000 -0.00664 -0.00663 -1.74119 D67 2.72245 0.00000 0.00000 -0.03447 -0.03443 2.68803 D68 -0.00021 0.00000 0.00000 0.01509 0.01516 0.01495 D69 -1.33959 -0.00001 0.00000 -0.01225 -0.01233 -1.35191 D70 -2.27459 -0.00003 0.00000 -0.01967 -0.01986 -2.29445 D71 -2.64325 -0.00003 0.00000 -0.01877 -0.01853 -2.66178 D72 -0.41918 0.00000 0.00000 0.00492 0.00485 -0.41433 D73 -0.39498 0.00000 0.00000 0.01090 0.01090 -0.38408 D74 -2.22114 0.00001 0.00000 -0.01693 -0.01690 -2.23804 D75 1.33937 0.00001 0.00000 0.03264 0.03269 1.37206 D76 0.00000 0.00000 0.00000 0.00529 0.00520 0.00520 D77 -0.93500 -0.00002 0.00000 -0.00213 -0.00233 -0.93734 D78 -1.30366 -0.00002 0.00000 -0.00123 -0.00100 -1.30467 D79 0.51604 0.00002 0.00000 0.00393 0.00392 0.51996 D80 0.54024 0.00002 0.00000 0.00991 0.00998 0.55021 D81 -1.28592 0.00003 0.00000 -0.01792 -0.01783 -1.30375 D82 2.27459 0.00003 0.00000 0.03164 0.03176 2.30636 D83 0.93522 0.00002 0.00000 0.00430 0.00428 0.93950 D84 0.00022 0.00000 0.00000 -0.00312 -0.00326 -0.00305 D85 -0.36844 0.00000 0.00000 -0.00222 -0.00193 -0.37038 D86 0.88485 0.00001 0.00000 -0.00305 -0.00323 0.88162 D87 0.90905 0.00002 0.00000 0.00293 0.00283 0.91188 D88 -0.91711 0.00003 0.00000 -0.02490 -0.02498 -0.94209 D89 2.64341 0.00003 0.00000 0.02466 0.02461 2.66802 D90 1.30403 0.00002 0.00000 -0.00269 -0.00288 1.30116 D91 0.36903 0.00000 0.00000 -0.01010 -0.01041 0.35862 D92 0.00037 0.00000 0.00000 -0.00920 -0.00908 -0.00871 D93 -2.21941 0.00000 0.00000 -0.00077 -0.00071 -2.22012 D94 0.91370 -0.00004 0.00000 -0.02197 -0.02202 0.89168 D95 2.84112 0.00001 0.00000 -0.01830 -0.01836 2.82276 D96 -0.30895 -0.00003 0.00000 -0.03951 -0.03967 -0.34862 D97 0.08737 0.00002 0.00000 -0.00621 -0.00630 0.08107 D98 -3.06270 -0.00002 0.00000 -0.02742 -0.02761 -3.09031 D99 -1.78138 0.00001 0.00000 -0.00873 -0.00887 -1.79025 D100 1.35173 -0.00003 0.00000 -0.02993 -0.03018 1.32155 D101 -2.23026 0.00001 0.00000 -0.02090 -0.02070 -2.25096 D102 0.90286 -0.00003 0.00000 -0.04211 -0.04201 0.86085 D103 1.40769 -0.00003 0.00000 -0.03219 -0.03230 1.37540 D104 -2.72993 -0.00001 0.00000 -0.01388 -0.01385 -2.74377 D105 1.80875 -0.00002 0.00000 -0.02218 -0.02217 1.78658 D106 -2.32887 0.00000 0.00000 -0.00387 -0.00372 -2.33259 D107 -2.14557 -0.00002 0.00000 -0.02881 -0.02889 -2.17446 D108 0.00000 0.00000 0.00000 -0.01051 -0.01045 -0.01045 D109 2.52818 -0.00004 0.00000 -0.02961 -0.02981 2.49838 D110 -1.60944 -0.00002 0.00000 -0.01130 -0.01136 -1.62080 D111 2.38661 -0.00003 0.00000 -0.03731 -0.03723 2.34938 D112 -1.75101 -0.00001 0.00000 -0.01901 -0.01879 -1.76980 D113 2.60115 -0.00001 0.00000 -0.00559 -0.00560 2.59555 D114 0.09428 0.00006 0.00000 0.20296 0.20290 0.29718 D115 -0.00039 0.00000 0.00000 0.00557 0.00576 0.00538 D116 -2.50725 0.00007 0.00000 0.21412 0.21426 -2.29299 D117 2.00084 -0.00002 0.00000 0.00563 0.00593 2.00677 D118 -0.50603 0.00004 0.00000 0.21418 0.21443 -0.29160 D119 1.55128 0.00001 0.00000 -0.00080 -0.00085 1.55043 D120 -0.95559 0.00007 0.00000 0.20774 0.20764 -0.74794 D121 0.52855 0.00000 0.00000 0.00109 0.00102 0.52957 D122 -0.91428 0.00004 0.00000 0.02295 0.02280 -0.89149 D123 2.21888 0.00000 0.00000 0.00146 0.00137 2.22025 D124 3.06301 0.00001 0.00000 0.00273 0.00241 3.06542 D125 -0.08701 -0.00003 0.00000 -0.01875 -0.01901 -0.10603 D126 0.30848 0.00003 0.00000 0.05145 0.05123 0.35972 D127 -2.84154 -0.00001 0.00000 0.02997 0.02980 -2.81174 D128 -1.35172 0.00003 0.00000 0.02193 0.02248 -1.32924 D129 1.78145 -0.00001 0.00000 0.00045 0.00105 1.78250 D130 -0.90288 0.00003 0.00000 0.04127 0.04233 -0.86055 D131 2.23028 -0.00001 0.00000 0.01978 0.02090 2.25118 D132 2.73006 0.00001 0.00000 0.00471 0.00461 2.73466 D133 -1.40774 0.00003 0.00000 0.04089 0.04079 -1.36695 D134 0.00000 0.00000 0.00000 -0.01050 -0.01055 -0.01055 D135 2.14539 0.00002 0.00000 0.02567 0.02564 2.17103 D136 2.32843 0.00000 0.00000 -0.01310 -0.01303 2.31540 D137 -1.80937 0.00002 0.00000 0.02308 0.02316 -1.78621 D138 1.60969 0.00002 0.00000 -0.00556 -0.00541 1.60428 D139 -2.52811 0.00004 0.00000 0.03062 0.03078 -2.49733 D140 1.75135 0.00001 0.00000 -0.00375 -0.00338 1.74797 D141 -2.38644 0.00003 0.00000 0.03243 0.03281 -2.35364 D142 -0.09324 -0.00006 0.00000 -0.22899 -0.22583 -0.31907 D143 -2.60109 0.00000 0.00000 0.00372 0.00388 -2.59721 D144 2.50746 -0.00007 0.00000 -0.22714 -0.22390 2.28356 D145 -0.00039 0.00000 0.00000 0.00557 0.00581 0.00542 D146 0.50633 -0.00004 0.00000 -0.23442 -0.23216 0.27417 D147 -2.00152 0.00003 0.00000 -0.00171 -0.00245 -2.00397 D148 0.95641 -0.00007 0.00000 -0.22626 -0.22324 0.73317 D149 -1.55144 0.00000 0.00000 0.00645 0.00647 -1.54497 D150 -1.13160 -0.00005 0.00000 -0.00153 -0.00148 -1.13308 D151 -0.14629 -0.00002 0.00000 -0.00465 -0.00468 -0.15097 D152 3.00286 0.00002 0.00000 0.01414 0.01396 3.01682 D153 -1.37379 -0.00001 0.00000 0.00414 0.00418 -1.36961 D154 1.13190 0.00005 0.00000 -0.01200 -0.01187 1.12003 D155 -3.00294 -0.00002 0.00000 -0.00564 -0.00533 -3.00827 D156 0.14616 0.00002 0.00000 0.01346 0.01361 0.15977 D157 1.37373 0.00001 0.00000 -0.00967 -0.00957 1.36415 D158 -1.48180 0.00009 0.00000 -0.01479 -0.01462 -1.49642 D159 0.59890 0.00012 0.00000 0.00665 0.00655 0.60545 D160 0.66934 -0.00007 0.00000 -0.02946 -0.02934 0.64000 D161 2.75004 -0.00004 0.00000 -0.00801 -0.00817 2.74187 D162 -2.75040 0.00004 0.00000 0.00194 0.00199 -2.74840 D163 -0.66963 0.00007 0.00000 0.02494 0.02498 -0.64465 D164 -0.59942 -0.00012 0.00000 -0.00715 -0.00718 -0.60661 D165 1.48134 -0.00010 0.00000 0.01585 0.01580 1.49714 D166 0.00005 0.00000 0.00000 -0.00966 -0.00935 -0.00930 D167 -0.80509 0.00003 0.00000 0.01707 0.01703 -0.78805 D168 -1.31456 0.00002 0.00000 0.01874 0.01872 -1.29584 D169 -2.89257 0.00004 0.00000 -0.01316 -0.01337 -2.90594 D170 0.80514 -0.00003 0.00000 -0.02154 -0.02122 0.78392 D171 0.00000 0.00000 0.00000 0.00519 0.00516 0.00516 D172 -0.50947 -0.00001 0.00000 0.00686 0.00685 -0.50262 D173 -2.08748 0.00001 0.00000 -0.02504 -0.02524 -2.11273 D174 1.31483 -0.00002 0.00000 -0.02898 -0.02856 1.28627 D175 0.50969 0.00001 0.00000 -0.00224 -0.00218 0.50751 D176 0.00022 0.00000 0.00000 -0.00058 -0.00049 -0.00027 D177 -1.57779 0.00002 0.00000 -0.03248 -0.03258 -1.61038 D178 2.89275 -0.00004 0.00000 -0.00218 -0.00179 2.89095 D179 2.08761 -0.00001 0.00000 0.02456 0.02459 2.11220 D180 1.57814 -0.00002 0.00000 0.02623 0.02628 1.60442 D181 0.00012 0.00000 0.00000 -0.00567 -0.00581 -0.00569 D182 -0.00011 0.00000 0.00000 0.01989 0.02002 0.01992 D183 -0.84462 0.00001 0.00000 0.01116 0.01122 -0.83341 D184 -1.15597 0.00001 0.00000 0.01033 0.01029 -1.14567 D185 2.06619 0.00000 0.00000 -0.05321 -0.05204 2.01415 D186 -2.17256 0.00001 0.00000 -0.01418 -0.01430 -2.18685 D187 0.84471 -0.00002 0.00000 0.00599 0.00594 0.85065 D188 0.00019 0.00000 0.00000 -0.00275 -0.00286 -0.00267 D189 -0.31115 0.00000 0.00000 -0.00357 -0.00379 -0.31494 D190 2.91101 -0.00001 0.00000 -0.06711 -0.06612 2.84489 D191 -1.32774 -0.00001 0.00000 -0.02808 -0.02838 -1.35612 D192 1.15613 -0.00001 0.00000 0.01126 0.01125 1.16738 D193 0.31161 0.00000 0.00000 0.00253 0.00244 0.31405 D194 0.00027 0.00000 0.00000 0.00170 0.00152 0.00178 D195 -3.06076 -0.00001 0.00000 -0.06183 -0.06082 -3.12158 D196 -1.01632 0.00000 0.00000 -0.02281 -0.02307 -1.03940 D197 -2.06691 0.00000 0.00000 0.09466 0.09517 -1.97174 D198 -2.91143 0.00002 0.00000 0.08593 0.08637 -2.82507 D199 3.06041 0.00002 0.00000 0.08511 0.08544 -3.13733 D200 -0.00062 0.00001 0.00000 0.02157 0.02310 0.02249 D201 2.04382 0.00001 0.00000 0.06060 0.06085 2.10467 D202 2.17201 -0.00001 0.00000 0.05075 0.05121 2.22322 D203 1.32749 0.00001 0.00000 0.04202 0.04241 1.36989 D204 1.01615 0.00001 0.00000 0.04119 0.04148 1.05763 D205 -2.04488 0.00000 0.00000 -0.02234 -0.02086 -2.06574 D206 -0.00044 0.00000 0.00000 0.01668 0.01689 0.01645 Item Value Threshold Converged? Maximum Force 0.000406 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.125659 0.001800 NO RMS Displacement 0.016486 0.001200 NO Predicted change in Energy=-2.789771D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013299 -0.003738 0.010583 2 6 0 -0.029545 0.002847 2.718580 3 1 0 0.159664 0.005616 3.776765 4 1 0 0.194653 0.002395 -1.048078 5 8 0 2.969206 1.023266 -0.883925 6 6 0 2.022712 -0.605641 2.032043 7 1 0 1.978896 -1.460471 2.667940 8 6 0 2.009235 -0.600893 0.661708 9 1 0 1.970645 -1.458637 0.029027 10 8 0 2.958825 1.388566 1.346170 11 6 0 2.690357 0.632484 2.487291 12 6 0 2.689806 0.636507 0.206510 13 8 0 2.965590 1.026334 3.576745 14 6 0 -0.109593 1.208268 2.051498 15 1 0 0.039361 2.120080 2.595919 16 6 0 -0.093654 1.206885 0.669910 17 1 0 0.062447 2.117046 0.124832 18 6 0 -0.675386 -1.235876 0.576651 19 1 0 -1.710775 -1.144946 0.266825 20 1 0 -0.255315 -2.144368 0.171412 21 6 0 -0.685220 -1.238556 2.140409 22 1 0 -1.723936 -1.172182 2.447655 23 1 0 -0.256048 -2.140091 2.552226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.708344 0.000000 3 H 3.769037 1.074971 0.000000 4 H 1.074099 3.773324 4.824971 0.000000 5 O 3.254576 4.797062 5.536350 2.960957 0.000000 6 C 2.913131 2.247966 2.624622 3.632995 3.471608 7 H 3.612090 2.485498 2.586215 4.374048 4.445831 8 C 2.182731 2.958352 3.673193 2.565157 2.438938 9 H 2.438909 3.656555 4.412396 2.539472 2.826738 10 O 3.521140 3.568484 3.956721 3.910823 2.259840 11 C 3.702094 2.801394 2.908628 4.373144 3.405226 12 C 2.758984 3.755914 4.421127 2.863892 1.190250 13 O 4.742845 3.279452 2.992506 5.487762 4.460672 14 C 2.376846 1.380016 2.120240 3.339771 4.257926 15 H 3.345930 2.121903 2.424836 4.217513 4.679348 16 C 1.382664 2.377155 3.340624 2.117876 3.439365 17 H 2.124428 3.347511 4.219503 2.421764 3.265454 18 C 1.520817 2.557226 3.532611 2.220366 4.529906 19 H 2.083374 3.186701 4.140292 2.583799 5.284656 20 H 2.163404 3.339097 4.218200 2.509626 4.641678 21 C 2.559075 1.518312 2.222489 3.532787 5.255213 22 H 3.212876 2.079676 2.588763 4.157014 6.159951 23 H 3.331142 2.161287 2.505269 4.213736 5.675934 6 7 8 9 10 6 C 0.000000 7 H 1.066311 0.000000 8 C 1.370410 2.182834 0.000000 9 H 2.177703 2.638927 1.066536 0.000000 10 O 2.307290 3.290038 2.308280 3.289063 0.000000 11 C 1.478497 2.217943 2.306058 3.306635 1.394952 12 C 2.306624 3.310793 1.483760 2.222234 1.391685 13 O 2.436896 2.825542 3.472740 4.444244 2.259805 14 C 2.799530 3.444409 3.113521 3.940833 3.153598 15 H 3.417776 4.072755 3.876244 4.808951 3.258872 16 C 3.101558 3.924586 2.773134 3.431774 3.131767 17 H 3.859160 4.789447 3.386061 4.054123 3.226663 18 C 3.129711 3.386613 2.760004 2.711272 4.548334 19 H 4.164825 4.413454 3.780264 3.702405 5.421146 20 H 3.319493 3.419366 2.784042 2.333538 4.918574 21 C 2.783024 2.724895 3.138990 3.399999 4.561979 22 H 3.811964 3.720564 4.177624 4.425127 5.449674 23 H 2.796046 2.338856 3.327866 3.433522 4.923555 11 12 13 14 15 11 C 0.000000 12 C 2.280784 0.000000 13 O 1.190706 3.403895 0.000000 14 C 2.891568 3.401107 3.437474 0.000000 15 H 3.041796 3.864598 3.274312 1.072373 0.000000 16 C 3.373949 2.878840 4.223892 1.381681 2.135680 17 H 3.832891 3.016900 4.640431 2.137175 2.471196 18 C 4.297620 3.868764 5.232099 2.910178 3.981300 19 H 5.240199 4.747876 6.126860 3.359532 4.375848 20 H 4.663817 4.050708 5.658964 3.846574 4.914325 21 C 3.875002 4.318174 4.530033 2.515193 3.465969 22 H 4.769106 5.270219 5.300940 2.903375 3.737672 23 H 4.046318 4.678668 4.631937 3.388759 4.270625 16 17 18 19 20 16 C 0.000000 17 H 1.072320 0.000000 18 C 2.512805 3.462748 0.000000 19 H 2.882476 3.715517 1.084570 0.000000 20 H 3.391981 4.273499 1.079832 1.768138 0.000000 21 C 2.914189 3.985175 1.563791 2.137952 2.209585 22 H 3.387943 4.405189 2.145733 2.181040 2.878068 23 H 3.843402 4.910896 2.212769 2.886105 2.380818 21 22 23 21 C 0.000000 22 H 1.085235 0.000000 23 H 1.080069 1.761385 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.214314 -1.361731 0.301365 2 6 0 1.295929 1.345370 0.309879 3 1 0 1.140002 2.405874 0.228752 4 1 0 1.028781 -2.417806 0.238334 5 8 0 -1.917055 -2.205552 0.027938 6 6 0 -0.336364 0.678242 -1.084362 7 1 0 0.065368 1.303257 -1.849206 8 6 0 -0.348935 -0.691999 -1.066856 9 1 0 0.028026 -1.335332 -1.829433 10 8 0 -2.020379 0.028428 0.352798 11 6 0 -1.445981 1.156860 -0.232522 12 6 0 -1.485255 -1.123526 -0.215914 13 8 0 -1.840457 2.254415 0.007355 14 6 0 0.862565 0.691760 1.445412 15 1 0 0.361312 1.248921 2.212419 16 6 0 0.825510 -0.689423 1.445303 17 1 0 0.300210 -1.221519 2.213941 18 6 0 2.357721 -0.819393 -0.542064 19 1 0 3.259022 -1.141490 -0.031964 20 1 0 2.341228 -1.229986 -1.540652 21 6 0 2.393926 0.743963 -0.549182 22 1 0 3.318661 1.038505 -0.063543 23 1 0 2.379936 1.150500 -1.549723 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2408840 0.8871051 0.6711867 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 823.9851643410 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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=46074651. SCF Done: E(RHF) = -605.608851378 A.U. after 16 cycles Convg = 0.8377D-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 0.006311083 0.000040786 0.001276689 2 6 0.011054964 -0.000859901 -0.002314235 3 1 -0.001306222 -0.000126659 -0.000644628 4 1 -0.000543624 -0.000429314 -0.000178377 5 8 0.000793473 -0.000935969 -0.004329607 6 6 -0.003904187 0.001326511 0.008028053 7 1 -0.000037990 0.000862413 -0.000251613 8 6 -0.003065965 0.001612329 -0.006261549 9 1 0.000342427 0.000869708 -0.000300868 10 8 -0.001849409 -0.006931206 -0.000192396 11 6 -0.001853606 0.004628646 0.003389736 12 6 -0.001791785 0.003509843 -0.002506782 13 8 0.001122589 -0.001269202 0.004052022 14 6 0.000740269 -0.003637597 0.009196500 15 1 0.000133865 0.000501728 -0.001162906 16 6 0.000770104 -0.004562679 -0.009206449 17 1 0.000170377 0.000582860 0.001362659 18 6 -0.003029205 0.009258709 0.003398514 19 1 0.000833110 -0.006345729 -0.004297975 20 1 -0.001506773 -0.000337205 -0.000742262 21 6 -0.003100782 0.008342991 -0.001327634 22 1 0.000538659 -0.005979664 0.002731280 23 1 -0.000821371 -0.000121399 0.000281827 ------------------------------------------------------------------- Cartesian Forces: Max 0.011054964 RMS 0.003727113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006487558 RMS 0.000865693 Search for a saddle point. Step number 6 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02463 0.00530 0.00580 0.00838 0.01077 Eigenvalues --- 0.02030 0.02308 0.02368 0.02578 0.02736 Eigenvalues --- 0.02830 0.02874 0.03277 0.03395 0.03452 Eigenvalues --- 0.03530 0.03603 0.03704 0.03845 0.04154 Eigenvalues --- 0.04501 0.04538 0.05290 0.05685 0.05978 Eigenvalues --- 0.06711 0.06902 0.06968 0.07580 0.07694 Eigenvalues --- 0.07879 0.08082 0.08318 0.08636 0.09600 Eigenvalues --- 0.11425 0.12056 0.12705 0.13742 0.13779 Eigenvalues --- 0.15759 0.17352 0.17723 0.21544 0.23589 Eigenvalues --- 0.25997 0.27306 0.27929 0.28113 0.28836 Eigenvalues --- 0.28862 0.31222 0.32276 0.32849 0.35409 Eigenvalues --- 0.35410 0.36961 0.36961 0.38693 0.41847 Eigenvalues --- 0.46253 1.08950 1.09049 Eigenvectors required to have negative eigenvalues: R2 R8 R14 R13 R4 1 -0.31480 -0.30130 -0.21634 -0.20484 -0.15313 R3 R10 R9 R25 D67 1 -0.14871 -0.14460 -0.13935 -0.13460 -0.13168 RFO step: Lambda0=7.297031080D-04 Lambda=-2.88501127D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01100112 RMS(Int)= 0.00082251 Iteration 2 RMS(Cart)= 0.00041218 RMS(Int)= 0.00044361 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00044361 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02975 0.00030 0.00000 0.00001 -0.00007 2.02969 R2 4.12476 -0.00103 0.00000 0.07735 0.07725 4.20201 R3 4.60887 -0.00092 0.00000 0.03432 0.03438 4.64325 R4 5.21372 -0.00116 0.00000 0.02085 0.02072 5.23444 R5 2.61286 -0.00203 0.00000 -0.02078 -0.02039 2.59247 R6 2.87393 0.00022 0.00000 -0.00375 -0.00360 2.87033 R7 2.03140 -0.00012 0.00000 -0.00165 -0.00163 2.02978 R8 4.24804 -0.00179 0.00000 -0.00809 -0.00825 4.23979 R9 4.69691 -0.00135 0.00000 -0.02672 -0.02675 4.67016 R10 5.29387 -0.00159 0.00000 -0.03434 -0.03451 5.25936 R11 2.60785 -0.00202 0.00000 -0.01717 -0.01712 2.59074 R12 2.86919 0.00045 0.00000 0.00019 0.00018 2.86938 R13 4.95982 -0.00104 0.00000 -0.00291 -0.00281 4.95701 R14 4.84744 -0.00032 0.00000 0.07366 0.07426 4.92171 R15 2.24925 0.00385 0.00000 0.00269 0.00269 2.25194 R16 2.01504 -0.00022 0.00000 -0.00206 -0.00183 2.01321 R17 2.58970 0.00629 0.00000 -0.00202 -0.00251 2.58719 R18 2.79395 -0.00006 0.00000 0.00276 0.00276 2.79672 R19 5.29035 -0.00200 0.00000 -0.02955 -0.02988 5.26047 R20 5.25915 -0.00014 0.00000 0.00804 0.00791 5.26707 R21 5.28376 -0.00002 0.00000 -0.03180 -0.03163 5.25213 R22 5.14931 0.00052 0.00000 -0.00435 -0.00450 5.14481 R23 2.01546 -0.00004 0.00000 -0.00206 -0.00175 2.01371 R24 2.80390 -0.00043 0.00000 -0.00483 -0.00469 2.79921 R25 5.24046 -0.00201 0.00000 0.00386 0.00354 5.24401 R26 5.21565 -0.00002 0.00000 0.03684 0.03689 5.25254 R27 5.26108 0.00031 0.00000 -0.01481 -0.01448 5.24659 R28 5.12356 0.00053 0.00000 0.01272 0.01266 5.13622 R29 2.63608 0.00231 0.00000 -0.00001 -0.00010 2.63598 R30 2.62990 0.00239 0.00000 0.00418 0.00414 2.63405 R31 2.25011 0.00355 0.00000 0.00202 0.00202 2.25212 R32 5.46427 -0.00067 0.00000 -0.05976 -0.05993 5.40435 R33 5.44022 -0.00083 0.00000 -0.04374 -0.04385 5.39637 R34 2.02649 -0.00015 0.00000 -0.00031 -0.00031 2.02618 R35 2.61100 0.00649 0.00000 0.02638 0.02646 2.63746 R36 2.02639 -0.00017 0.00000 -0.00029 -0.00029 2.02610 R37 2.04954 -0.00010 0.00000 0.00051 0.00051 2.05005 R38 2.04059 0.00005 0.00000 0.00245 0.00227 2.04286 R39 2.95514 0.00372 0.00000 -0.00144 -0.00095 2.95418 R40 2.05080 -0.00011 0.00000 -0.00035 -0.00035 2.05045 R41 2.04103 0.00007 0.00000 0.00205 0.00210 2.04314 A1 1.44583 0.00005 0.00000 0.00109 0.00143 1.44725 A2 1.47553 0.00007 0.00000 0.00597 0.00629 1.48181 A3 2.06924 0.00027 0.00000 0.00896 0.00885 2.07809 A4 2.03527 0.00001 0.00000 0.00119 0.00087 2.03614 A5 0.87543 -0.00008 0.00000 -0.00581 -0.00587 0.86956 A6 2.19049 0.00017 0.00000 -0.02906 -0.02925 2.16124 A7 2.21540 0.00036 0.00000 -0.01393 -0.01396 2.20144 A8 2.09077 -0.00058 0.00000 0.00506 0.00478 2.09555 A9 1.44984 0.00021 0.00000 -0.00074 -0.00061 1.44924 A10 1.48047 0.00012 0.00000 0.00353 0.00363 1.48410 A11 2.07579 0.00019 0.00000 0.00350 0.00354 2.07933 A12 2.04089 0.00000 0.00000 -0.00324 -0.00333 2.03756 A13 0.85805 0.00007 0.00000 0.00633 0.00637 0.86442 A14 2.15469 0.00047 0.00000 -0.00379 -0.00387 2.15083 A15 2.17926 0.00065 0.00000 0.01148 0.01151 2.19077 A16 2.10024 -0.00067 0.00000 -0.00166 -0.00163 2.09861 A17 1.87074 -0.00014 0.00000 0.00492 0.00488 1.87562 A18 0.86017 0.00003 0.00000 0.00252 0.00249 0.86266 A19 1.32957 0.00007 0.00000 -0.01171 -0.01165 1.31792 A20 2.28753 -0.00009 0.00000 0.00479 0.00473 2.29226 A21 1.49154 -0.00014 0.00000 -0.00964 -0.00963 1.48191 A22 0.80074 -0.00009 0.00000 0.00038 0.00041 0.80115 A23 0.84517 0.00016 0.00000 -0.00170 -0.00172 0.84346 A24 0.95896 0.00005 0.00000 0.00264 0.00265 0.96160 A25 2.21266 0.00002 0.00000 0.00301 0.00298 2.21565 A26 2.10165 -0.00059 0.00000 0.00129 0.00103 2.10268 A27 2.07600 -0.00005 0.00000 -0.01043 -0.01036 2.06564 A28 0.94667 0.00031 0.00000 -0.00475 -0.00461 0.94206 A29 1.88540 0.00051 0.00000 0.00348 0.00357 1.88897 A30 1.56801 -0.00004 0.00000 0.00586 0.00577 1.57378 A31 1.60096 -0.00034 0.00000 0.00264 0.00265 1.60360 A32 1.75170 -0.00027 0.00000 -0.00326 -0.00333 1.74837 A33 2.23679 0.00010 0.00000 -0.01443 -0.01440 2.22239 A34 2.45013 -0.00010 0.00000 -0.00667 -0.00674 2.44339 A35 0.93473 -0.00027 0.00000 -0.00146 -0.00142 0.93332 A36 1.30107 -0.00028 0.00000 0.00134 0.00132 1.30239 A37 1.88413 0.00002 0.00000 -0.00321 -0.00309 1.88104 A38 0.87023 -0.00007 0.00000 -0.00439 -0.00458 0.86565 A39 2.31078 0.00010 0.00000 -0.01006 -0.00993 2.30085 A40 1.33682 -0.00018 0.00000 -0.01696 -0.01693 1.31988 A41 1.49457 -0.00016 0.00000 -0.01195 -0.01201 1.48256 A42 0.81239 -0.00004 0.00000 -0.00714 -0.00717 0.80522 A43 0.85726 0.00013 0.00000 -0.00988 -0.00991 0.84736 A44 0.97352 -0.00005 0.00000 -0.00725 -0.00750 0.96602 A45 2.20278 0.00021 0.00000 0.01066 0.01040 2.21319 A46 1.88089 0.00045 0.00000 0.00661 0.00661 1.88750 A47 1.57755 0.00008 0.00000 -0.00036 -0.00018 1.57737 A48 1.61039 -0.00015 0.00000 -0.00278 -0.00262 1.60777 A49 1.75400 -0.00008 0.00000 -0.00389 -0.00368 1.75032 A50 2.10053 -0.00072 0.00000 0.00184 0.00110 2.10164 A51 2.09277 -0.00022 0.00000 -0.02175 -0.02175 2.07101 A52 0.95235 0.00028 0.00000 -0.00845 -0.00836 0.94399 A53 2.25050 0.00003 0.00000 -0.02395 -0.02388 2.22662 A54 2.46773 -0.00021 0.00000 -0.01889 -0.01927 2.44846 A55 0.94280 -0.00030 0.00000 -0.00695 -0.00690 0.93590 A56 1.31307 -0.00035 0.00000 -0.00675 -0.00692 1.30615 A57 1.91749 0.00322 0.00000 0.01362 0.01362 1.93111 A58 1.95651 -0.00127 0.00000 -0.00811 -0.00813 1.94838 A59 1.79592 0.00018 0.00000 0.00336 0.00347 1.79940 A60 1.86389 -0.00220 0.00000 -0.01146 -0.01153 1.85236 A61 2.29575 -0.00008 0.00000 -0.00233 -0.00233 2.29342 A62 2.12317 0.00228 0.00000 0.01418 0.01415 2.13732 A63 1.52592 -0.00065 0.00000 -0.00778 -0.00782 1.51810 A64 1.87115 0.00045 0.00000 0.00730 0.00748 1.87863 A65 1.81117 -0.00002 0.00000 -0.00756 -0.00741 1.80376 A66 1.95097 -0.00107 0.00000 -0.00399 -0.00395 1.94702 A67 2.29124 -0.00010 0.00000 0.00074 0.00085 2.29209 A68 2.12853 0.00213 0.00000 0.01018 0.01010 2.13862 A69 1.88604 0.00028 0.00000 -0.00276 -0.00267 1.88338 A70 1.86304 -0.00203 0.00000 -0.01054 -0.01066 1.85238 A71 1.51879 -0.00048 0.00000 -0.00307 -0.00297 1.51582 A72 2.08201 0.00026 0.00000 0.00982 0.00986 2.09188 A73 2.07352 0.00004 0.00000 0.00209 0.00202 2.07554 A74 2.03605 0.00014 0.00000 -0.01445 -0.01452 2.02154 A75 1.55441 0.00009 0.00000 0.00714 0.00712 1.56153 A76 1.52908 -0.00006 0.00000 -0.02269 -0.02271 1.50637 A77 1.71058 0.00038 0.00000 0.01257 0.01263 1.72321 A78 2.10237 -0.00030 0.00000 -0.01327 -0.01326 2.08912 A79 2.06984 0.00013 0.00000 0.00502 0.00513 2.07498 A80 2.08233 0.00031 0.00000 0.00973 0.00993 2.09226 A81 1.58315 -0.00013 0.00000 -0.01257 -0.01266 1.57049 A82 2.02797 0.00024 0.00000 -0.00851 -0.00893 2.01905 A83 1.74397 0.00008 0.00000 -0.01010 -0.01015 1.73382 A84 1.51636 0.00008 0.00000 -0.01391 -0.01413 1.50223 A85 2.10495 -0.00044 0.00000 -0.01570 -0.01596 2.08899 A86 1.83180 0.00094 0.00000 0.02188 0.02200 1.85380 A87 1.94527 -0.00038 0.00000 -0.00893 -0.00883 1.93644 A88 1.95675 0.00018 0.00000 0.00557 0.00541 1.96216 A89 2.73404 0.00054 0.00000 0.03045 0.02819 2.76224 A90 1.54649 0.00010 0.00000 -0.00728 -0.00750 1.53899 A91 2.64850 -0.00012 0.00000 -0.02557 -0.02480 2.62370 A92 1.01858 0.00019 0.00000 -0.02039 -0.02017 0.99841 A93 1.78030 0.00014 0.00000 -0.00551 -0.00575 1.77455 A94 1.91209 -0.00088 0.00000 -0.03593 -0.03374 1.87835 A95 1.85438 -0.00002 0.00000 0.03135 0.02808 1.88246 A96 1.95657 0.00019 0.00000 -0.01125 -0.01110 1.94547 A97 1.95700 0.00019 0.00000 0.00478 0.00481 1.96181 A98 1.82918 0.00131 0.00000 0.02580 0.02576 1.85494 A99 1.94516 -0.00050 0.00000 -0.00928 -0.00931 1.93585 A100 1.52533 0.00039 0.00000 0.00744 0.00748 1.53282 A101 2.76094 0.00070 0.00000 0.01300 0.01075 2.77169 A102 1.75950 0.00037 0.00000 0.00891 0.00894 1.76844 A103 2.65935 0.00013 0.00000 -0.03210 -0.03196 2.62739 A104 1.01186 0.00009 0.00000 -0.01687 -0.01661 0.99524 A105 1.86400 -0.00053 0.00000 0.02172 0.02007 1.88408 A106 1.96082 0.00024 0.00000 -0.01420 -0.01417 1.94665 A107 1.90014 -0.00066 0.00000 -0.02574 -0.02489 1.87525 D1 0.30640 -0.00049 0.00000 0.00397 0.00386 0.31026 D2 2.63150 0.00148 0.00000 0.00839 0.00833 2.63982 D3 1.79376 -0.00048 0.00000 0.00059 0.00060 1.79435 D4 -2.16433 0.00149 0.00000 0.00501 0.00507 -2.15926 D5 2.39056 -0.00029 0.00000 0.00597 0.00564 2.39621 D6 -1.56752 0.00167 0.00000 0.01039 0.01011 -1.55741 D7 -2.96132 -0.00024 0.00000 0.00924 0.00904 -2.95229 D8 -0.06144 -0.00030 0.00000 0.00271 0.00268 -0.05876 D9 -1.17487 0.00018 0.00000 -0.00233 -0.00242 -1.17728 D10 1.72502 0.00012 0.00000 -0.00886 -0.00877 1.71625 D11 0.63294 0.00047 0.00000 -0.02799 -0.02823 0.60470 D12 -2.75037 0.00041 0.00000 -0.03451 -0.03459 -2.78496 D13 -1.29352 0.00080 0.00000 0.04432 0.04180 -1.25173 D14 0.77475 0.00010 0.00000 0.00981 0.00988 0.78463 D15 2.98417 0.00020 0.00000 -0.00796 -0.00767 2.97650 D16 -3.11032 0.00042 0.00000 0.04450 0.04184 -3.06847 D17 -1.04204 -0.00027 0.00000 0.00998 0.00992 -1.03212 D18 1.16738 -0.00018 0.00000 -0.00778 -0.00762 1.15975 D19 1.40395 0.00017 0.00000 0.08277 0.08018 1.48413 D20 -2.81096 -0.00052 0.00000 0.04826 0.04826 -2.76270 D21 -0.60154 -0.00043 0.00000 0.03049 0.03071 -0.57083 D22 -2.62849 -0.00156 0.00000 -0.01084 -0.01076 -2.63924 D23 -0.31813 0.00063 0.00000 0.00428 0.00439 -0.31374 D24 2.16585 -0.00174 0.00000 -0.00670 -0.00675 2.15910 D25 -1.80698 0.00045 0.00000 0.00841 0.00839 -1.79859 D26 1.57042 -0.00184 0.00000 -0.01274 -0.01274 1.55768 D27 -2.40241 0.00035 0.00000 0.00238 0.00241 -2.40000 D28 0.02317 0.00076 0.00000 0.02428 0.02438 0.04756 D29 2.92629 0.00071 0.00000 0.01609 0.01621 2.94249 D30 -1.74900 -0.00001 0.00000 0.02519 0.02516 -1.72385 D31 1.15411 -0.00006 0.00000 0.01700 0.01698 1.17109 D32 2.77018 -0.00061 0.00000 0.01960 0.01965 2.78983 D33 -0.60989 -0.00066 0.00000 0.01141 0.01147 -0.59842 D34 -2.96235 -0.00065 0.00000 -0.00882 -0.00896 -2.97131 D35 1.30534 -0.00087 0.00000 -0.05173 -0.05091 1.25444 D36 -0.74713 -0.00059 0.00000 -0.03152 -0.03147 -0.77859 D37 -1.15881 -0.00004 0.00000 0.00129 0.00127 -1.15754 D38 3.10888 -0.00025 0.00000 -0.04162 -0.04067 3.06821 D39 1.05641 0.00003 0.00000 -0.02140 -0.02123 1.03518 D40 0.56620 0.00065 0.00000 -0.00570 -0.00583 0.56036 D41 -1.44929 0.00043 0.00000 -0.04861 -0.04778 -1.49707 D42 2.78142 0.00071 0.00000 -0.02839 -0.02834 2.75309 D43 -0.52673 -0.00016 0.00000 -0.00128 -0.00125 -0.52799 D44 0.00214 -0.00003 0.00000 -0.00122 -0.00123 0.00091 D45 0.03240 -0.00013 0.00000 -0.00529 -0.00528 0.02712 D46 -1.82157 -0.00017 0.00000 0.02149 0.02156 -1.80001 D47 1.78854 0.00014 0.00000 -0.02099 -0.02093 1.76761 D48 0.42168 -0.00027 0.00000 -0.00242 -0.00244 0.41924 D49 -0.52086 0.00003 0.00000 0.00450 0.00442 -0.51644 D50 -0.88819 0.00006 0.00000 0.00436 0.00448 -0.88371 D51 -0.02668 0.00008 0.00000 0.00209 0.00208 -0.02460 D52 0.00358 -0.00002 0.00000 -0.00198 -0.00197 0.00161 D53 -1.85039 -0.00006 0.00000 0.02480 0.02487 -1.82552 D54 1.75972 0.00026 0.00000 -0.01768 -0.01763 1.74209 D55 0.39286 -0.00016 0.00000 0.00090 0.00087 0.39373 D56 -0.54968 0.00014 0.00000 0.00781 0.00773 -0.54195 D57 -0.91702 0.00018 0.00000 0.00767 0.00779 -0.90923 D58 1.80267 0.00013 0.00000 -0.00926 -0.00929 1.79338 D59 1.83293 0.00002 0.00000 -0.01333 -0.01334 1.81959 D60 -0.02104 -0.00002 0.00000 0.01345 0.01350 -0.00754 D61 -2.69412 0.00030 0.00000 -0.02903 -0.02900 -2.72311 D62 2.22221 -0.00011 0.00000 -0.01046 -0.01050 2.21171 D63 1.27967 0.00018 0.00000 -0.00354 -0.00364 1.27603 D64 0.91234 0.00022 0.00000 -0.00368 -0.00358 0.90875 D65 -1.77145 -0.00016 0.00000 0.01009 0.01004 -1.76141 D66 -1.74119 -0.00026 0.00000 0.00603 0.00599 -1.73520 D67 2.68803 -0.00030 0.00000 0.03280 0.03283 2.72086 D68 0.01495 0.00002 0.00000 -0.00967 -0.00966 0.00528 D69 -1.35191 -0.00039 0.00000 0.00890 0.00883 -1.34308 D70 -2.29445 -0.00010 0.00000 0.01582 0.01569 -2.27876 D71 -2.66178 -0.00006 0.00000 0.01568 0.01575 -2.64604 D72 -0.41433 0.00022 0.00000 -0.00215 -0.00218 -0.41651 D73 -0.38408 0.00012 0.00000 -0.00622 -0.00623 -0.39030 D74 -2.23804 0.00008 0.00000 0.02056 0.02061 -2.21743 D75 1.37206 0.00040 0.00000 -0.02192 -0.02188 1.35018 D76 0.00520 -0.00002 0.00000 -0.00335 -0.00339 0.00182 D77 -0.93734 0.00028 0.00000 0.00357 0.00347 -0.93386 D78 -1.30467 0.00032 0.00000 0.00343 0.00353 -1.30114 D79 0.51996 -0.00004 0.00000 -0.00345 -0.00344 0.51652 D80 0.55021 -0.00014 0.00000 -0.00751 -0.00748 0.54273 D81 -1.30375 -0.00018 0.00000 0.01926 0.01935 -1.28440 D82 2.30636 0.00014 0.00000 -0.02321 -0.02314 2.28322 D83 0.93950 -0.00028 0.00000 -0.00464 -0.00465 0.93485 D84 -0.00305 0.00002 0.00000 0.00228 0.00222 -0.00083 D85 -0.37038 0.00006 0.00000 0.00213 0.00227 -0.36810 D86 0.88162 -0.00006 0.00000 0.00051 0.00041 0.88204 D87 0.91188 -0.00016 0.00000 -0.00356 -0.00363 0.90825 D88 -0.94209 -0.00020 0.00000 0.02322 0.02320 -0.91888 D89 2.66802 0.00012 0.00000 -0.01926 -0.01929 2.64873 D90 1.30116 -0.00030 0.00000 -0.00069 -0.00079 1.30036 D91 0.35862 0.00000 0.00000 0.00623 0.00607 0.36469 D92 -0.00871 0.00004 0.00000 0.00609 0.00613 -0.00259 D93 -2.22012 0.00009 0.00000 0.00022 0.00026 -2.21986 D94 0.89168 0.00022 0.00000 0.01593 0.01592 0.90760 D95 2.82276 -0.00007 0.00000 0.02081 0.02082 2.84358 D96 -0.34862 0.00006 0.00000 0.03652 0.03647 -0.31215 D97 0.08107 0.00003 0.00000 0.00246 0.00245 0.08352 D98 -3.09031 0.00017 0.00000 0.01817 0.01810 -3.07221 D99 -1.79025 -0.00003 0.00000 0.00398 0.00389 -1.78636 D100 1.32155 0.00011 0.00000 0.01969 0.01954 1.34109 D101 -2.25096 -0.00023 0.00000 0.01356 0.01351 -2.23745 D102 0.86085 -0.00010 0.00000 0.02926 0.02916 0.89001 D103 1.37540 0.00023 0.00000 0.02514 0.02509 1.40048 D104 -2.74377 -0.00002 0.00000 0.00934 0.00937 -2.73441 D105 1.78658 0.00034 0.00000 0.01977 0.01981 1.80639 D106 -2.33259 0.00009 0.00000 0.00397 0.00409 -2.32850 D107 -2.17446 0.00031 0.00000 0.02261 0.02256 -2.15190 D108 -0.01045 0.00006 0.00000 0.00682 0.00684 -0.00361 D109 2.49838 0.00068 0.00000 0.02362 0.02349 2.52187 D110 -1.62080 0.00044 0.00000 0.00782 0.00778 -1.61302 D111 2.34938 0.00055 0.00000 0.02773 0.02771 2.37708 D112 -1.76980 0.00031 0.00000 0.01193 0.01199 -1.75781 D113 2.59555 0.00012 0.00000 0.00326 0.00326 2.59881 D114 0.29718 -0.00083 0.00000 -0.12449 -0.12493 0.17225 D115 0.00538 -0.00004 0.00000 -0.00398 -0.00391 0.00147 D116 -2.29299 -0.00099 0.00000 -0.13172 -0.13209 -2.42508 D117 2.00677 0.00039 0.00000 -0.00271 -0.00251 2.00427 D118 -0.29160 -0.00056 0.00000 -0.13046 -0.13069 -0.42229 D119 1.55043 0.00014 0.00000 0.00129 0.00125 1.55168 D120 -0.74794 -0.00081 0.00000 -0.12646 -0.12693 -0.87487 D121 0.52957 0.00016 0.00000 -0.00054 -0.00056 0.52901 D122 -0.89149 -0.00001 0.00000 -0.01540 -0.01547 -0.90695 D123 2.22025 0.00013 0.00000 0.00006 0.00001 2.22026 D124 3.06542 -0.00015 0.00000 -0.00155 -0.00171 3.06372 D125 -0.10603 -0.00001 0.00000 0.01391 0.01376 -0.09226 D126 0.35972 -0.00013 0.00000 -0.04378 -0.04382 0.31590 D127 -2.81174 0.00001 0.00000 -0.02831 -0.02835 -2.84008 D128 -1.32924 0.00008 0.00000 -0.01361 -0.01343 -1.34266 D129 1.78250 0.00022 0.00000 0.00185 0.00205 1.78454 D130 -0.86055 0.00026 0.00000 -0.02910 -0.02850 -0.88905 D131 2.25118 0.00040 0.00000 -0.01364 -0.01302 2.23816 D132 2.73466 0.00022 0.00000 -0.00266 -0.00271 2.73196 D133 -1.36695 -0.00028 0.00000 -0.03176 -0.03176 -1.39871 D134 -0.01055 0.00006 0.00000 0.00695 0.00693 -0.00362 D135 2.17103 -0.00045 0.00000 -0.02215 -0.02213 2.14890 D136 2.31540 0.00028 0.00000 0.00831 0.00826 2.32367 D137 -1.78621 -0.00023 0.00000 -0.02079 -0.02079 -1.80700 D138 1.60428 -0.00018 0.00000 0.00395 0.00399 1.60826 D139 -2.49733 -0.00069 0.00000 -0.02515 -0.02507 -2.52240 D140 1.74797 -0.00002 0.00000 0.00331 0.00347 1.75144 D141 -2.35364 -0.00053 0.00000 -0.02579 -0.02559 -2.37922 D142 -0.31907 0.00099 0.00000 0.13431 0.13579 -0.18328 D143 -2.59721 -0.00031 0.00000 -0.00291 -0.00289 -2.60010 D144 2.28356 0.00126 0.00000 0.13318 0.13474 2.41830 D145 0.00542 -0.00004 0.00000 -0.00404 -0.00394 0.00148 D146 0.27417 0.00078 0.00000 0.13689 0.13803 0.41220 D147 -2.00397 -0.00052 0.00000 -0.00034 -0.00065 -2.00463 D148 0.73317 0.00106 0.00000 0.13199 0.13341 0.86658 D149 -1.54497 -0.00024 0.00000 -0.00524 -0.00527 -1.55024 D150 -1.13308 0.00057 0.00000 0.00116 0.00116 -1.13191 D151 -0.15097 -0.00036 0.00000 0.00546 0.00542 -0.14555 D152 3.01682 -0.00044 0.00000 -0.00807 -0.00821 3.00861 D153 -1.36961 0.00006 0.00000 -0.00207 -0.00205 -1.37166 D154 1.12003 -0.00031 0.00000 0.00847 0.00852 1.12855 D155 -3.00827 0.00047 0.00000 0.00234 0.00252 -3.00575 D156 0.15977 0.00038 0.00000 -0.01121 -0.01111 0.14866 D157 1.36415 0.00010 0.00000 0.00592 0.00597 1.37012 D158 -1.49642 -0.00129 0.00000 0.01020 0.01031 -1.48611 D159 0.60545 -0.00159 0.00000 -0.00592 -0.00596 0.59949 D160 0.64000 0.00097 0.00000 0.02360 0.02369 0.66369 D161 2.74187 0.00067 0.00000 0.00748 0.00742 2.74929 D162 -2.74840 -0.00060 0.00000 -0.00320 -0.00317 -2.75158 D163 -0.64465 -0.00103 0.00000 -0.02193 -0.02191 -0.66656 D164 -0.60661 0.00153 0.00000 0.00611 0.00611 -0.60050 D165 1.49714 0.00110 0.00000 -0.01261 -0.01263 1.48451 D166 -0.00930 0.00011 0.00000 0.00679 0.00690 -0.00240 D167 -0.78805 0.00009 0.00000 -0.01536 -0.01544 -0.80350 D168 -1.29584 0.00011 0.00000 -0.01583 -0.01590 -1.31174 D169 -2.90594 0.00006 0.00000 0.00972 0.00954 -2.89640 D170 0.78392 0.00000 0.00000 0.01877 0.01896 0.80287 D171 0.00516 -0.00002 0.00000 -0.00338 -0.00338 0.00178 D172 -0.50262 0.00000 0.00000 -0.00385 -0.00385 -0.50647 D173 -2.11273 -0.00005 0.00000 0.02170 0.02160 -2.09113 D174 1.28627 0.00003 0.00000 0.02303 0.02324 1.30951 D175 0.50751 0.00002 0.00000 0.00088 0.00090 0.50842 D176 -0.00027 0.00003 0.00000 0.00041 0.00044 0.00017 D177 -1.61038 -0.00002 0.00000 0.02596 0.02588 -1.58449 D178 2.89095 0.00014 0.00000 0.00177 0.00198 2.89293 D179 2.11220 0.00012 0.00000 -0.02037 -0.02036 2.09184 D180 1.60442 0.00014 0.00000 -0.02084 -0.02083 1.58359 D181 -0.00569 0.00009 0.00000 0.00470 0.00462 -0.00107 D182 0.01992 -0.00009 0.00000 -0.01385 -0.01377 0.00614 D183 -0.83341 0.00042 0.00000 -0.01019 -0.01011 -0.84352 D184 -1.14567 0.00047 0.00000 -0.00843 -0.00842 -1.15410 D185 2.01415 0.00126 0.00000 0.03211 0.03211 2.04626 D186 -2.18685 0.00024 0.00000 0.00628 0.00617 -2.18069 D187 0.85065 -0.00051 0.00000 -0.00166 -0.00172 0.84894 D188 -0.00267 0.00001 0.00000 0.00200 0.00194 -0.00072 D189 -0.31494 0.00005 0.00000 0.00376 0.00364 -0.31130 D190 2.84489 0.00084 0.00000 0.04430 0.04417 2.88906 D191 -1.35612 -0.00017 0.00000 0.01848 0.01823 -1.33789 D192 1.16738 -0.00056 0.00000 -0.00632 -0.00633 1.16104 D193 0.31405 -0.00004 0.00000 -0.00267 -0.00267 0.31138 D194 0.00178 0.00000 0.00000 -0.00091 -0.00098 0.00080 D195 -3.12158 0.00079 0.00000 0.03963 0.03955 -3.08203 D196 -1.03940 -0.00023 0.00000 0.01381 0.01361 -1.02579 D197 -1.97174 -0.00129 0.00000 -0.06072 -0.06003 -2.03177 D198 -2.82507 -0.00077 0.00000 -0.05707 -0.05637 -2.88143 D199 -3.13733 -0.00072 0.00000 -0.05531 -0.05467 3.09118 D200 0.02249 0.00006 0.00000 -0.01477 -0.01414 0.00835 D201 2.10467 -0.00095 0.00000 -0.04059 -0.04009 2.06459 D202 2.22322 -0.00031 0.00000 -0.03040 -0.03013 2.19309 D203 1.36989 0.00021 0.00000 -0.02674 -0.02647 1.34343 D204 1.05763 0.00025 0.00000 -0.02498 -0.02477 1.03285 D205 -2.06574 0.00104 0.00000 0.01555 0.01576 -2.04997 D206 0.01645 0.00003 0.00000 -0.01027 -0.01018 0.00626 Item Value Threshold Converged? Maximum Force 0.006488 0.000450 NO RMS Force 0.000866 0.000300 NO Maximum Displacement 0.085227 0.001800 NO RMS Displacement 0.011151 0.001200 NO Predicted change in Energy=-1.399957D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009760 0.005139 -0.002414 2 6 0 -0.022354 0.007371 2.718947 3 1 0 0.159900 0.005450 3.777481 4 1 0 0.171023 0.003761 -1.061154 5 8 0 2.956291 1.022988 -0.887461 6 6 0 2.025518 -0.605711 2.037712 7 1 0 1.968969 -1.455658 2.677517 8 6 0 2.020628 -0.604488 0.668641 9 1 0 1.965807 -1.455495 0.029654 10 8 0 2.940622 1.388244 1.352170 11 6 0 2.679217 0.639173 2.499472 12 6 0 2.678503 0.639468 0.206080 13 8 0 2.955881 1.025517 3.592412 14 6 0 -0.088656 1.205107 2.055200 15 1 0 0.084461 2.120135 2.586599 16 6 0 -0.083708 1.204478 0.659525 17 1 0 0.092201 2.119244 0.128677 18 6 0 -0.686960 -1.225750 0.574999 19 1 0 -1.718293 -1.189071 0.240509 20 1 0 -0.246666 -2.130431 0.179613 21 6 0 -0.689772 -1.226708 2.138283 22 1 0 -1.722233 -1.199064 2.470834 23 1 0 -0.245394 -2.128805 2.535400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.721391 0.000000 3 H 3.783701 1.074111 0.000000 4 H 1.074065 3.785045 4.838648 0.000000 5 O 3.258341 4.786437 5.533251 2.970978 0.000000 6 C 2.945779 2.243598 2.623136 3.662455 3.475002 7 H 3.637489 2.471344 2.572448 4.397746 4.452815 8 C 2.223609 2.958361 3.674128 2.604456 2.438359 9 H 2.457101 3.650350 4.409293 2.557447 2.822240 10 O 3.528828 3.543179 3.940389 3.925761 2.269273 11 C 3.727202 2.783133 2.895146 4.401459 3.419854 12 C 2.769946 3.742817 4.415908 2.880531 1.191673 13 O 4.770636 3.266412 2.981995 5.518613 4.479873 14 C 2.383258 1.370959 2.113578 3.349974 4.238409 15 H 3.344409 2.119598 2.428124 4.218131 4.638989 16 C 1.371877 2.382865 3.349427 2.113610 3.415801 17 H 2.120618 3.344044 4.217402 2.428410 3.230684 18 C 1.518912 2.561016 3.533966 2.219195 4.524255 19 H 2.098626 3.232698 4.179074 2.585864 5.293133 20 H 2.156367 3.326970 4.203801 2.503746 4.619701 21 C 2.561727 1.518410 2.219713 3.534320 5.245000 22 H 3.240312 2.099199 2.588554 4.184035 6.172864 23 H 3.324115 2.155617 2.502414 4.201957 5.648058 6 7 8 9 10 6 C 0.000000 7 H 1.065344 0.000000 8 C 1.369081 2.182371 0.000000 9 H 2.181284 2.647865 1.065609 0.000000 10 O 2.298530 3.284575 2.298822 3.284230 0.000000 11 C 1.479960 2.219115 2.309194 3.316111 1.394899 12 C 2.309056 3.316775 1.481280 2.219895 1.393877 13 O 2.437944 2.822634 3.475637 4.452967 2.269469 14 C 2.783721 3.420639 3.105842 3.924596 3.115174 15 H 3.391049 4.043011 3.853683 4.781481 3.196425 16 C 3.102422 3.919451 2.775008 3.416534 3.108070 17 H 3.848053 4.774806 3.380696 4.037198 3.185090 18 C 3.143488 3.395202 2.779526 2.717969 4.538315 19 H 4.193611 4.427864 3.808485 3.699734 5.439102 20 H 3.307586 3.406447 2.776378 2.317987 4.890273 21 C 2.787212 2.722516 3.145357 3.398640 4.542654 22 H 3.819071 3.705878 4.196478 4.430209 5.448650 23 H 2.779307 2.318777 3.308049 3.409035 4.890845 11 12 13 14 15 11 C 0.000000 12 C 2.293393 0.000000 13 O 1.191772 3.419535 0.000000 14 C 2.859857 3.375849 3.415330 0.000000 15 H 2.988913 3.819463 3.233403 1.072208 0.000000 16 C 3.367303 2.855637 4.227641 1.395683 2.140168 17 H 3.808404 2.980719 4.625404 2.140057 2.457934 18 C 4.302637 3.865421 5.238633 2.908269 3.979519 19 H 5.271004 4.761991 6.163404 3.417734 4.439021 20 H 4.649005 4.028605 5.644778 3.829962 4.895972 21 C 3.868082 4.308282 4.525240 2.506385 3.464359 22 H 4.769979 5.279753 5.300137 2.936217 3.780824 23 H 4.026952 4.651693 4.616837 3.371963 4.262032 16 17 18 19 20 16 C 0.000000 17 H 1.072167 0.000000 18 C 2.505407 3.463420 0.000000 19 H 2.928570 3.772975 1.084839 0.000000 20 H 3.373202 4.263469 1.081035 1.748014 0.000000 21 C 2.909416 3.980627 1.563287 2.158892 2.202146 22 H 3.426750 4.448487 2.160253 2.230351 2.880006 23 H 3.828293 4.894100 2.203103 2.884278 2.355788 21 22 23 21 C 0.000000 22 H 1.085049 0.000000 23 H 1.081182 1.746323 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244283 -1.363034 0.313494 2 6 0 1.268629 1.358247 0.315430 3 1 0 1.108785 2.417454 0.236395 4 1 0 1.074820 -2.421074 0.239679 5 8 0 -1.881893 -2.232820 0.018061 6 6 0 -0.347052 0.682465 -1.086934 7 1 0 0.058507 1.318760 -1.839003 8 6 0 -0.350043 -0.686600 -1.081137 9 1 0 0.047896 -1.329075 -1.832398 10 8 0 -2.007023 0.008130 0.352861 11 6 0 -1.453938 1.151523 -0.223759 12 6 0 -1.465036 -1.141837 -0.218734 13 8 0 -1.859852 2.246995 0.011818 14 6 0 0.831299 0.698886 1.435034 15 1 0 0.298642 1.234473 2.195989 16 6 0 0.819976 -0.696752 1.435134 17 1 0 0.279499 -1.223386 2.196765 18 6 0 2.372066 -0.792970 -0.529255 19 1 0 3.294604 -1.131247 -0.069508 20 1 0 2.342426 -1.190167 -1.534239 21 6 0 2.382948 0.770276 -0.532009 22 1 0 3.313625 1.098991 -0.081323 23 1 0 2.352539 1.165597 -1.537867 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2357486 0.8924980 0.6713118 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 824.1296968733 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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=46074651. SCF Done: E(RHF) = -605.610220423 A.U. after 14 cycles Convg = 0.6012D-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 0.000480976 0.000079007 0.000465236 2 6 0.001621102 -0.000413920 -0.000598836 3 1 -0.000319154 -0.000130213 -0.000054498 4 1 -0.000124641 -0.000159188 -0.000010597 5 8 0.000146178 -0.000180404 -0.000056509 6 6 -0.000069708 -0.000471633 0.001184516 7 1 -0.000285168 0.000223362 -0.000091621 8 6 0.000567245 -0.000582122 -0.000792692 9 1 -0.000211454 0.000310861 0.000078016 10 8 0.000101046 -0.000552753 0.000005989 11 6 -0.000721264 0.000926280 0.000185487 12 6 -0.000660931 0.000774292 -0.000053608 13 8 0.000252568 -0.000248738 -0.000032807 14 6 0.000100857 -0.000768834 0.000930322 15 1 0.000216366 0.000158384 -0.000376955 16 6 0.000003055 -0.000900959 -0.001087247 17 1 0.000182448 0.000170089 0.000327716 18 6 -0.000808522 0.002981746 0.001674378 19 1 0.000423079 -0.001982200 -0.001395062 20 1 -0.000374939 -0.000165592 -0.000103589 21 6 -0.000695621 0.002750360 -0.001279841 22 1 0.000424028 -0.001738381 0.001152387 23 1 -0.000247547 -0.000079443 -0.000070186 ------------------------------------------------------------------- Cartesian Forces: Max 0.002981746 RMS 0.000822215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000451468 RMS 0.000097636 Search for a saddle point. Step number 7 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 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02005 0.00523 0.00604 0.00786 0.00914 Eigenvalues --- 0.02032 0.02279 0.02335 0.02614 0.02761 Eigenvalues --- 0.02816 0.02905 0.03261 0.03405 0.03420 Eigenvalues --- 0.03534 0.03588 0.03704 0.03851 0.04166 Eigenvalues --- 0.04492 0.04566 0.05282 0.05676 0.05967 Eigenvalues --- 0.06735 0.06938 0.07207 0.07610 0.07931 Eigenvalues --- 0.08000 0.08159 0.08669 0.08752 0.09848 Eigenvalues --- 0.11389 0.11987 0.12636 0.13712 0.13901 Eigenvalues --- 0.15907 0.17340 0.17836 0.21614 0.23628 Eigenvalues --- 0.26100 0.27319 0.28052 0.28201 0.28873 Eigenvalues --- 0.28909 0.31320 0.32246 0.32868 0.35409 Eigenvalues --- 0.35410 0.36961 0.36961 0.38686 0.41943 Eigenvalues --- 0.46268 1.08950 1.09049 Eigenvectors required to have negative eigenvalues: R2 R8 R14 R13 R4 1 -0.31865 -0.30052 -0.22164 -0.20887 -0.15663 R3 R10 R9 D61 D67 1 -0.15248 -0.14532 -0.14018 0.13077 -0.13008 RFO step: Lambda0=2.243183197D-06 Lambda=-2.59911237D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00411208 RMS(Int)= 0.00010577 Iteration 2 RMS(Cart)= 0.00004615 RMS(Int)= 0.00005537 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02969 0.00005 0.00000 -0.00006 -0.00007 2.02962 R2 4.20201 -0.00004 0.00000 0.01189 0.01191 4.21392 R3 4.64325 -0.00014 0.00000 0.00671 0.00671 4.64996 R4 5.23444 -0.00005 0.00000 -0.00114 -0.00113 5.23331 R5 2.59247 -0.00045 0.00000 -0.00268 -0.00266 2.58981 R6 2.87033 -0.00013 0.00000 -0.00237 -0.00236 2.86797 R7 2.02978 0.00004 0.00000 -0.00005 -0.00005 2.02973 R8 4.23979 -0.00027 0.00000 -0.02037 -0.02038 4.21941 R9 4.67016 -0.00028 0.00000 -0.01638 -0.01637 4.65379 R10 5.25936 -0.00016 0.00000 -0.02188 -0.02187 5.23749 R11 2.59074 -0.00028 0.00000 -0.00082 -0.00083 2.58990 R12 2.86938 -0.00017 0.00000 -0.00169 -0.00168 2.86770 R13 4.95701 -0.00016 0.00000 -0.01391 -0.01394 4.94306 R14 4.92171 0.00000 0.00000 0.01508 0.01515 4.93686 R15 2.25194 0.00003 0.00000 -0.00002 -0.00002 2.25191 R16 2.01321 -0.00011 0.00000 -0.00057 -0.00060 2.01261 R17 2.58719 0.00019 0.00000 0.00119 0.00117 2.58836 R18 2.79672 0.00010 0.00000 0.00167 0.00166 2.79838 R19 5.26047 -0.00034 0.00000 -0.01644 -0.01643 5.24404 R20 5.26707 -0.00003 0.00000 -0.00626 -0.00628 5.26078 R21 5.25213 0.00002 0.00000 -0.01936 -0.01939 5.23274 R22 5.14481 0.00003 0.00000 -0.00187 -0.00188 5.14293 R23 2.01371 -0.00018 0.00000 -0.00114 -0.00114 2.01257 R24 2.79921 0.00005 0.00000 -0.00064 -0.00063 2.79859 R25 5.24401 -0.00029 0.00000 -0.00272 -0.00274 5.24127 R26 5.25254 0.00004 0.00000 0.00588 0.00591 5.25845 R27 5.24659 0.00014 0.00000 -0.01299 -0.01300 5.23359 R28 5.13622 0.00005 0.00000 0.00534 0.00533 5.14155 R29 2.63598 0.00002 0.00000 -0.00159 -0.00161 2.63436 R30 2.63405 0.00004 0.00000 0.00014 0.00013 2.63417 R31 2.25212 -0.00005 0.00000 -0.00025 -0.00025 2.25187 R32 5.40435 -0.00017 0.00000 -0.02470 -0.02470 5.37964 R33 5.39637 -0.00021 0.00000 -0.01826 -0.01827 5.37810 R34 2.02618 -0.00002 0.00000 -0.00007 -0.00007 2.02611 R35 2.63746 0.00039 0.00000 0.00110 0.00110 2.63855 R36 2.02610 0.00001 0.00000 0.00008 0.00008 2.02618 R37 2.05005 -0.00004 0.00000 0.00014 0.00014 2.05019 R38 2.04286 0.00009 0.00000 0.00111 0.00111 2.04397 R39 2.95418 0.00017 0.00000 -0.00509 -0.00504 2.94914 R40 2.05045 -0.00009 0.00000 -0.00035 -0.00035 2.05009 R41 2.04314 0.00004 0.00000 0.00079 0.00083 2.04397 A1 1.44725 -0.00001 0.00000 0.00165 0.00167 1.44893 A2 1.48181 0.00003 0.00000 0.00437 0.00439 1.48621 A3 2.07809 0.00004 0.00000 0.00196 0.00197 2.08006 A4 2.03614 -0.00007 0.00000 -0.00128 -0.00130 2.03484 A5 0.86956 -0.00001 0.00000 -0.00027 -0.00028 0.86927 A6 2.16124 -0.00002 0.00000 -0.00664 -0.00666 2.15459 A7 2.20144 0.00009 0.00000 -0.00109 -0.00110 2.20034 A8 2.09555 -0.00001 0.00000 0.00106 0.00106 2.09661 A9 1.44924 0.00001 0.00000 0.00051 0.00050 1.44973 A10 1.48410 0.00005 0.00000 0.00329 0.00328 1.48739 A11 2.07933 0.00007 0.00000 0.00096 0.00095 2.08028 A12 2.03756 -0.00007 0.00000 -0.00268 -0.00271 2.03485 A13 0.86442 0.00004 0.00000 0.00423 0.00424 0.86866 A14 2.15083 0.00004 0.00000 0.00236 0.00237 2.15320 A15 2.19077 0.00017 0.00000 0.00806 0.00807 2.19884 A16 2.09861 -0.00008 0.00000 -0.00171 -0.00171 2.09690 A17 1.87562 -0.00002 0.00000 0.00194 0.00192 1.87754 A18 0.86266 -0.00002 0.00000 0.00241 0.00242 0.86508 A19 1.31792 -0.00003 0.00000 -0.00056 -0.00055 1.31738 A20 2.29226 0.00000 0.00000 0.00306 0.00305 2.29531 A21 1.48191 0.00002 0.00000 -0.00107 -0.00106 1.48085 A22 0.80115 0.00001 0.00000 0.00262 0.00263 0.80378 A23 0.84346 -0.00003 0.00000 0.00062 0.00062 0.84407 A24 0.96160 -0.00003 0.00000 0.00268 0.00270 0.96430 A25 2.21565 0.00000 0.00000 -0.00053 -0.00053 2.21512 A26 2.10268 0.00000 0.00000 0.00110 0.00111 2.10379 A27 2.06564 -0.00002 0.00000 0.00265 0.00266 2.06830 A28 0.94206 0.00003 0.00000 0.00183 0.00185 0.94391 A29 1.88897 0.00001 0.00000 -0.00092 -0.00093 1.88804 A30 1.57378 -0.00001 0.00000 0.00127 0.00125 1.57503 A31 1.60360 -0.00001 0.00000 0.00082 0.00082 1.60442 A32 1.74837 -0.00003 0.00000 -0.00189 -0.00192 1.74645 A33 2.22239 -0.00004 0.00000 -0.00247 -0.00248 2.21992 A34 2.44339 -0.00001 0.00000 0.00170 0.00171 2.44510 A35 0.93332 -0.00007 0.00000 0.00121 0.00121 0.93453 A36 1.30239 -0.00006 0.00000 0.00312 0.00312 1.30551 A37 1.88104 0.00000 0.00000 -0.00200 -0.00199 1.87905 A38 0.86565 -0.00003 0.00000 -0.00026 -0.00028 0.86536 A39 2.30085 0.00001 0.00000 -0.00347 -0.00347 2.29738 A40 1.31988 -0.00005 0.00000 -0.00219 -0.00219 1.31769 A41 1.48256 0.00000 0.00000 -0.00209 -0.00210 1.48047 A42 0.80522 -0.00004 0.00000 -0.00082 -0.00082 0.80439 A43 0.84736 -0.00004 0.00000 -0.00255 -0.00255 0.84481 A44 0.96602 -0.00005 0.00000 -0.00121 -0.00124 0.96478 A45 2.21319 0.00002 0.00000 0.00172 0.00172 2.21490 A46 1.88750 0.00002 0.00000 0.00047 0.00047 1.88797 A47 1.57737 0.00005 0.00000 -0.00125 -0.00124 1.57614 A48 1.60777 0.00001 0.00000 -0.00201 -0.00200 1.60578 A49 1.75032 0.00001 0.00000 -0.00266 -0.00264 1.74768 A50 2.10164 -0.00002 0.00000 0.00148 0.00144 2.10308 A51 2.07101 -0.00008 0.00000 -0.00188 -0.00189 2.06912 A52 0.94399 0.00001 0.00000 0.00018 0.00019 0.94417 A53 2.22662 -0.00006 0.00000 -0.00621 -0.00621 2.22041 A54 2.44846 -0.00005 0.00000 -0.00322 -0.00326 2.44519 A55 0.93590 -0.00009 0.00000 -0.00093 -0.00093 0.93497 A56 1.30615 -0.00008 0.00000 -0.00015 -0.00017 1.30598 A57 1.93111 0.00016 0.00000 0.00098 0.00098 1.93210 A58 1.94838 -0.00006 0.00000 -0.00178 -0.00178 1.94660 A59 1.79940 0.00008 0.00000 0.00381 0.00382 1.80321 A60 1.85236 -0.00010 0.00000 -0.00018 -0.00017 1.85219 A61 2.29342 0.00000 0.00000 -0.00057 -0.00058 2.29284 A62 2.13732 0.00010 0.00000 0.00079 0.00079 2.13811 A63 1.51810 0.00000 0.00000 -0.00324 -0.00324 1.51487 A64 1.87863 0.00009 0.00000 0.00413 0.00414 1.88276 A65 1.80376 0.00002 0.00000 -0.00006 -0.00006 1.80370 A66 1.94702 -0.00003 0.00000 -0.00051 -0.00051 1.94651 A67 2.29209 -0.00001 0.00000 0.00057 0.00058 2.29267 A68 2.13862 0.00010 0.00000 -0.00028 -0.00029 2.13833 A69 1.88338 0.00002 0.00000 0.00011 0.00012 1.88350 A70 1.85238 -0.00008 0.00000 -0.00023 -0.00024 1.85214 A71 1.51582 0.00006 0.00000 -0.00124 -0.00124 1.51458 A72 2.09188 0.00007 0.00000 0.00356 0.00355 2.09542 A73 2.07554 0.00001 0.00000 -0.00039 -0.00039 2.07515 A74 2.02154 -0.00001 0.00000 -0.00422 -0.00421 2.01732 A75 1.56153 0.00003 0.00000 0.00397 0.00397 1.56550 A76 1.50637 -0.00006 0.00000 -0.00726 -0.00725 1.49912 A77 1.72321 0.00005 0.00000 0.00507 0.00507 1.72829 A78 2.08912 -0.00008 0.00000 -0.00405 -0.00404 2.08507 A79 2.07498 -0.00003 0.00000 -0.00013 -0.00012 2.07485 A80 2.09226 0.00009 0.00000 0.00318 0.00320 2.09545 A81 1.57049 -0.00007 0.00000 -0.00397 -0.00398 1.56652 A82 2.01905 0.00002 0.00000 -0.00210 -0.00212 2.01693 A83 1.73382 -0.00006 0.00000 -0.00397 -0.00397 1.72986 A84 1.50223 -0.00002 0.00000 -0.00380 -0.00381 1.49842 A85 2.08899 -0.00007 0.00000 -0.00371 -0.00373 2.08526 A86 1.85380 0.00014 0.00000 0.00897 0.00900 1.86280 A87 1.93644 0.00001 0.00000 -0.00411 -0.00413 1.93231 A88 1.96216 -0.00002 0.00000 0.00076 0.00073 1.96289 A89 2.76224 0.00007 0.00000 0.00587 0.00544 2.76767 A90 1.53899 -0.00003 0.00000 -0.00227 -0.00230 1.53669 A91 2.62370 -0.00004 0.00000 -0.01318 -0.01312 2.61058 A92 0.99841 0.00008 0.00000 -0.00802 -0.00802 0.99039 A93 1.77455 -0.00005 0.00000 -0.00225 -0.00227 1.77228 A94 1.87835 -0.00019 0.00000 -0.01302 -0.01281 1.86554 A95 1.88246 0.00008 0.00000 0.01355 0.01320 1.89566 A96 1.94547 -0.00002 0.00000 -0.00551 -0.00550 1.93997 A97 1.96181 0.00000 0.00000 0.00109 0.00110 1.96291 A98 1.85494 0.00018 0.00000 0.00867 0.00867 1.86361 A99 1.93585 -0.00001 0.00000 -0.00377 -0.00381 1.93205 A100 1.53282 0.00004 0.00000 0.00346 0.00348 1.53630 A101 2.77169 0.00006 0.00000 -0.00202 -0.00247 2.76922 A102 1.76844 0.00002 0.00000 0.00352 0.00354 1.77198 A103 2.62739 -0.00003 0.00000 -0.01696 -0.01709 2.61030 A104 0.99524 0.00005 0.00000 -0.00616 -0.00614 0.98910 A105 1.88408 0.00000 0.00000 0.01193 0.01188 1.89595 A106 1.94665 -0.00003 0.00000 -0.00696 -0.00698 1.93968 A107 1.87525 -0.00013 0.00000 -0.01020 -0.01026 1.86499 D1 0.31026 0.00002 0.00000 0.00205 0.00204 0.31229 D2 2.63982 0.00014 0.00000 0.00128 0.00126 2.64109 D3 1.79435 -0.00001 0.00000 0.00054 0.00054 1.79490 D4 -2.15926 0.00011 0.00000 -0.00023 -0.00023 -2.15950 D5 2.39621 -0.00001 0.00000 0.00352 0.00350 2.39970 D6 -1.55741 0.00011 0.00000 0.00275 0.00272 -1.55469 D7 -2.95229 0.00000 0.00000 0.00082 0.00080 -2.95148 D8 -0.05876 -0.00003 0.00000 -0.00268 -0.00269 -0.06145 D9 -1.17728 0.00000 0.00000 0.00000 0.00000 -1.17728 D10 1.71625 -0.00003 0.00000 -0.00350 -0.00349 1.71275 D11 0.60470 0.00010 0.00000 -0.00359 -0.00360 0.60110 D12 -2.78496 0.00007 0.00000 -0.00709 -0.00710 -2.79205 D13 -1.25173 0.00014 0.00000 0.02207 0.02185 -1.22988 D14 0.78463 0.00001 0.00000 0.00962 0.00961 0.79424 D15 2.97650 -0.00003 0.00000 -0.00031 -0.00030 2.97620 D16 -3.06847 0.00011 0.00000 0.01774 0.01751 -3.05096 D17 -1.03212 -0.00003 0.00000 0.00529 0.00528 -1.02684 D18 1.15975 -0.00007 0.00000 -0.00464 -0.00463 1.15512 D19 1.48413 0.00007 0.00000 0.02711 0.02688 1.51101 D20 -2.76270 -0.00007 0.00000 0.01465 0.01465 -2.74805 D21 -0.57083 -0.00010 0.00000 0.00473 0.00474 -0.56609 D22 -2.63924 -0.00014 0.00000 -0.00194 -0.00192 -2.64117 D23 -0.31374 0.00000 0.00000 0.00075 0.00077 -0.31297 D24 2.15910 -0.00011 0.00000 0.00025 0.00025 2.15935 D25 -1.79859 0.00003 0.00000 0.00294 0.00294 -1.79565 D26 1.55768 -0.00014 0.00000 -0.00353 -0.00355 1.55414 D27 -2.40000 0.00000 0.00000 -0.00084 -0.00085 -2.40086 D28 0.04756 0.00014 0.00000 0.01302 0.01303 0.06059 D29 2.94249 0.00011 0.00000 0.00846 0.00845 2.95094 D30 -1.72385 0.00004 0.00000 0.00991 0.00993 -1.71391 D31 1.17109 0.00001 0.00000 0.00534 0.00535 1.17644 D32 2.78983 -0.00010 0.00000 0.00275 0.00277 2.79260 D33 -0.59842 -0.00013 0.00000 -0.00182 -0.00182 -0.60024 D34 -2.97131 -0.00009 0.00000 -0.00548 -0.00546 -2.97678 D35 1.25444 -0.00020 0.00000 -0.02593 -0.02603 1.22841 D36 -0.77859 -0.00014 0.00000 -0.01682 -0.01680 -0.79539 D37 -1.15754 0.00004 0.00000 0.00247 0.00248 -1.15506 D38 3.06821 -0.00007 0.00000 -0.01798 -0.01808 3.05013 D39 1.03518 -0.00002 0.00000 -0.00886 -0.00885 1.02633 D40 0.56036 0.00011 0.00000 0.00375 0.00374 0.56411 D41 -1.49707 0.00001 0.00000 -0.01670 -0.01682 -1.51389 D42 2.75309 0.00006 0.00000 -0.00758 -0.00759 2.74550 D43 -0.52799 0.00003 0.00000 -0.00044 -0.00043 -0.52842 D44 0.00091 0.00001 0.00000 -0.00054 -0.00055 0.00036 D45 0.02712 -0.00003 0.00000 -0.00236 -0.00237 0.02476 D46 -1.80001 0.00002 0.00000 0.00288 0.00288 -1.79713 D47 1.76761 -0.00001 0.00000 -0.00658 -0.00658 1.76103 D48 0.41924 -0.00004 0.00000 0.00011 0.00010 0.41934 D49 -0.51644 0.00005 0.00000 0.00105 0.00104 -0.51540 D50 -0.88371 0.00003 0.00000 0.00038 0.00039 -0.88333 D51 -0.02460 0.00004 0.00000 0.00093 0.00092 -0.02368 D52 0.00161 0.00000 0.00000 -0.00089 -0.00089 0.00072 D53 -1.82552 0.00005 0.00000 0.00435 0.00435 -1.82117 D54 1.74209 0.00003 0.00000 -0.00511 -0.00511 1.73699 D55 0.39373 0.00000 0.00000 0.00158 0.00157 0.39530 D56 -0.54195 0.00008 0.00000 0.00252 0.00251 -0.53944 D57 -0.90923 0.00007 0.00000 0.00185 0.00186 -0.90737 D58 1.79338 0.00000 0.00000 0.00248 0.00247 1.79585 D59 1.81959 -0.00004 0.00000 0.00065 0.00065 1.82024 D60 -0.00754 0.00001 0.00000 0.00590 0.00590 -0.00164 D61 -2.72311 -0.00002 0.00000 -0.00356 -0.00356 -2.72667 D62 2.21171 -0.00005 0.00000 0.00313 0.00312 2.21483 D63 1.27603 0.00004 0.00000 0.00407 0.00406 1.28009 D64 0.90875 0.00003 0.00000 0.00340 0.00341 0.91216 D65 -1.76141 0.00001 0.00000 0.00183 0.00184 -1.75957 D66 -1.73520 -0.00003 0.00000 0.00001 0.00002 -1.73518 D67 2.72086 0.00002 0.00000 0.00526 0.00527 2.72612 D68 0.00528 -0.00001 0.00000 -0.00420 -0.00419 0.00109 D69 -1.34308 -0.00004 0.00000 0.00248 0.00249 -1.34059 D70 -2.27876 0.00005 0.00000 0.00343 0.00343 -2.27533 D71 -2.64604 0.00003 0.00000 0.00276 0.00278 -2.64326 D72 -0.41651 0.00004 0.00000 -0.00205 -0.00206 -0.41857 D73 -0.39030 -0.00001 0.00000 -0.00387 -0.00387 -0.39418 D74 -2.21743 0.00005 0.00000 0.00137 0.00137 -2.21606 D75 1.35018 0.00002 0.00000 -0.00809 -0.00808 1.34210 D76 0.00182 -0.00001 0.00000 -0.00140 -0.00141 0.00041 D77 -0.93386 0.00008 0.00000 -0.00046 -0.00047 -0.93433 D78 -1.30114 0.00006 0.00000 -0.00113 -0.00112 -1.30226 D79 0.51652 -0.00004 0.00000 -0.00081 -0.00081 0.51571 D80 0.54273 -0.00008 0.00000 -0.00263 -0.00263 0.54010 D81 -1.28440 -0.00002 0.00000 0.00262 0.00262 -1.28178 D82 2.28322 -0.00005 0.00000 -0.00684 -0.00684 2.27638 D83 0.93485 -0.00008 0.00000 -0.00016 -0.00016 0.93469 D84 -0.00083 0.00000 0.00000 0.00079 0.00078 -0.00005 D85 -0.36810 -0.00001 0.00000 0.00012 0.00013 -0.36798 D86 0.88204 -0.00002 0.00000 0.00144 0.00143 0.88347 D87 0.90825 -0.00006 0.00000 -0.00038 -0.00038 0.90786 D88 -0.91888 -0.00001 0.00000 0.00487 0.00486 -0.91402 D89 2.64873 -0.00004 0.00000 -0.00460 -0.00460 2.64413 D90 1.30036 -0.00007 0.00000 0.00209 0.00208 1.30245 D91 0.36469 0.00002 0.00000 0.00304 0.00302 0.36771 D92 -0.00259 0.00000 0.00000 0.00237 0.00237 -0.00022 D93 -2.21986 -0.00002 0.00000 0.00038 0.00039 -2.21947 D94 0.90760 0.00005 0.00000 0.00453 0.00452 0.91212 D95 2.84358 0.00000 0.00000 0.00210 0.00209 2.84567 D96 -0.31215 0.00007 0.00000 0.00624 0.00623 -0.30592 D97 0.08352 -0.00001 0.00000 0.00310 0.00309 0.08661 D98 -3.07221 0.00006 0.00000 0.00725 0.00723 -3.06498 D99 -1.78636 0.00002 0.00000 0.00423 0.00423 -1.78214 D100 1.34109 0.00009 0.00000 0.00837 0.00836 1.34945 D101 -2.23745 0.00004 0.00000 0.00641 0.00646 -2.23099 D102 0.89001 0.00011 0.00000 0.01056 0.01059 0.90060 D103 1.40048 0.00010 0.00000 0.00733 0.00732 1.40780 D104 -2.73441 0.00002 0.00000 0.00365 0.00365 -2.73076 D105 1.80639 0.00012 0.00000 0.00484 0.00483 1.81123 D106 -2.32850 0.00004 0.00000 0.00116 0.00116 -2.32733 D107 -2.15190 0.00010 0.00000 0.00647 0.00647 -2.14543 D108 -0.00361 0.00002 0.00000 0.00279 0.00280 -0.00081 D109 2.52187 0.00010 0.00000 0.00642 0.00641 2.52828 D110 -1.61302 0.00002 0.00000 0.00274 0.00274 -1.61028 D111 2.37708 0.00012 0.00000 0.00894 0.00895 2.38603 D112 -1.75781 0.00004 0.00000 0.00526 0.00528 -1.75253 D113 2.59881 0.00006 0.00000 0.00231 0.00231 2.60112 D114 0.17225 -0.00026 0.00000 -0.05320 -0.05310 0.11916 D115 0.00147 -0.00001 0.00000 -0.00140 -0.00138 0.00009 D116 -2.42508 -0.00032 0.00000 -0.05691 -0.05679 -2.48187 D117 2.00427 -0.00002 0.00000 -0.00287 -0.00286 2.00141 D118 -0.42229 -0.00034 0.00000 -0.05837 -0.05827 -0.48056 D119 1.55168 -0.00002 0.00000 -0.00037 -0.00038 1.55130 D120 -0.87487 -0.00033 0.00000 -0.05588 -0.05579 -0.93066 D121 0.52901 -0.00003 0.00000 -0.00039 -0.00039 0.52862 D122 -0.90695 -0.00003 0.00000 -0.00498 -0.00499 -0.91194 D123 2.22026 0.00004 0.00000 -0.00052 -0.00053 2.21973 D124 3.06372 -0.00004 0.00000 -0.00059 -0.00061 3.06310 D125 -0.09226 0.00003 0.00000 0.00386 0.00385 -0.08842 D126 0.31590 -0.00008 0.00000 -0.00943 -0.00945 0.30645 D127 -2.84008 -0.00001 0.00000 -0.00498 -0.00499 -2.84507 D128 -1.34266 -0.00005 0.00000 -0.00661 -0.00657 -1.34924 D129 1.78454 0.00002 0.00000 -0.00216 -0.00211 1.78243 D130 -0.88905 -0.00007 0.00000 -0.01075 -0.01072 -0.89976 D131 2.23816 0.00000 0.00000 -0.00630 -0.00626 2.23190 D132 2.73196 0.00001 0.00000 -0.00143 -0.00144 2.73052 D133 -1.39871 -0.00010 0.00000 -0.00866 -0.00866 -1.40737 D134 -0.00362 0.00002 0.00000 0.00281 0.00281 -0.00081 D135 2.14890 -0.00009 0.00000 -0.00441 -0.00441 2.14448 D136 2.32367 0.00004 0.00000 0.00303 0.00304 2.32671 D137 -1.80700 -0.00008 0.00000 -0.00419 -0.00418 -1.81118 D138 1.60826 -0.00001 0.00000 0.00126 0.00127 1.60953 D139 -2.52240 -0.00012 0.00000 -0.00596 -0.00596 -2.52836 D140 1.75144 0.00002 0.00000 0.00040 0.00042 1.75186 D141 -2.37922 -0.00010 0.00000 -0.00682 -0.00681 -2.38603 D142 -0.18328 0.00032 0.00000 0.05880 0.05893 -0.12435 D143 -2.60010 -0.00007 0.00000 -0.00159 -0.00157 -2.60167 D144 2.41830 0.00038 0.00000 0.05898 0.05911 2.47741 D145 0.00148 -0.00001 0.00000 -0.00141 -0.00139 0.00009 D146 0.41220 0.00038 0.00000 0.06258 0.06265 0.47485 D147 -2.00463 -0.00001 0.00000 0.00219 0.00215 -2.00247 D148 0.86658 0.00033 0.00000 0.05910 0.05922 0.92580 D149 -1.55024 -0.00006 0.00000 -0.00128 -0.00127 -1.55151 D150 -1.13191 0.00010 0.00000 0.00014 0.00015 -1.13176 D151 -0.14555 0.00001 0.00000 -0.00071 -0.00071 -0.14626 D152 3.00861 -0.00005 0.00000 -0.00438 -0.00438 3.00423 D153 -1.37166 0.00008 0.00000 -0.00143 -0.00142 -1.37308 D154 1.12855 -0.00004 0.00000 0.00308 0.00309 1.13163 D155 -3.00575 0.00004 0.00000 0.00222 0.00222 -3.00353 D156 0.14866 -0.00002 0.00000 -0.00176 -0.00175 0.14690 D157 1.37012 -0.00003 0.00000 0.00294 0.00294 1.37307 D158 -1.48611 0.00000 0.00000 0.00507 0.00508 -1.48103 D159 0.59949 -0.00009 0.00000 0.00003 0.00002 0.59951 D160 0.66369 0.00012 0.00000 0.00539 0.00539 0.66908 D161 2.74929 0.00003 0.00000 0.00035 0.00033 2.74962 D162 -2.75158 -0.00004 0.00000 0.00100 0.00100 -2.75058 D163 -0.66656 -0.00012 0.00000 -0.00338 -0.00338 -0.66994 D164 -0.60050 0.00009 0.00000 0.00028 0.00027 -0.60023 D165 1.48451 0.00001 0.00000 -0.00411 -0.00411 1.48041 D166 -0.00240 0.00002 0.00000 0.00220 0.00222 -0.00018 D167 -0.80350 -0.00002 0.00000 -0.00164 -0.00163 -0.80512 D168 -1.31174 -0.00005 0.00000 -0.00263 -0.00262 -1.31437 D169 -2.89640 0.00003 0.00000 0.00470 0.00470 -2.89171 D170 0.80287 0.00003 0.00000 0.00246 0.00247 0.80535 D171 0.00178 -0.00001 0.00000 -0.00138 -0.00138 0.00040 D172 -0.50647 -0.00004 0.00000 -0.00237 -0.00237 -0.50884 D173 -2.09113 0.00003 0.00000 0.00496 0.00494 -2.08618 D174 1.30951 0.00007 0.00000 0.00492 0.00494 1.31445 D175 0.50842 0.00003 0.00000 0.00108 0.00109 0.50950 D176 0.00017 0.00000 0.00000 0.00009 0.00009 0.00026 D177 -1.58449 0.00008 0.00000 0.00742 0.00741 -1.57708 D178 2.89293 0.00001 0.00000 -0.00127 -0.00125 2.89169 D179 2.09184 -0.00002 0.00000 -0.00511 -0.00510 2.08674 D180 1.58359 -0.00005 0.00000 -0.00610 -0.00609 1.57750 D181 -0.00107 0.00002 0.00000 0.00123 0.00123 0.00016 D182 0.00614 -0.00003 0.00000 -0.00501 -0.00501 0.00114 D183 -0.84352 0.00005 0.00000 -0.00042 -0.00042 -0.84394 D184 -1.15410 0.00007 0.00000 -0.00077 -0.00078 -1.15487 D185 2.04626 0.00019 0.00000 0.01369 0.01387 2.06013 D186 -2.18069 0.00001 0.00000 0.00462 0.00463 -2.17606 D187 0.84894 -0.00008 0.00000 -0.00390 -0.00390 0.84504 D188 -0.00072 0.00000 0.00000 0.00069 0.00068 -0.00004 D189 -0.31130 0.00002 0.00000 0.00034 0.00033 -0.31097 D190 2.88906 0.00014 0.00000 0.01480 0.01498 2.90403 D191 -1.33789 -0.00004 0.00000 0.00573 0.00573 -1.33216 D192 1.16104 -0.00011 0.00000 -0.00481 -0.00481 1.15623 D193 0.31138 -0.00003 0.00000 -0.00022 -0.00023 0.31114 D194 0.00080 -0.00002 0.00000 -0.00057 -0.00059 0.00021 D195 -3.08203 0.00010 0.00000 0.01389 0.01406 -3.06796 D196 -1.02579 -0.00008 0.00000 0.00482 0.00482 -1.02097 D197 -2.03177 -0.00024 0.00000 -0.02487 -0.02488 -2.05665 D198 -2.88143 -0.00016 0.00000 -0.02028 -0.02030 -2.90173 D199 3.09118 -0.00014 0.00000 -0.02063 -0.02065 3.07052 D200 0.00835 -0.00002 0.00000 -0.00617 -0.00600 0.00235 D201 2.06459 -0.00020 0.00000 -0.01524 -0.01525 2.04934 D202 2.19309 -0.00005 0.00000 -0.01421 -0.01420 2.17889 D203 1.34343 0.00004 0.00000 -0.00962 -0.00962 1.33381 D204 1.03285 0.00005 0.00000 -0.00997 -0.00997 1.02288 D205 -2.04997 0.00017 0.00000 0.00449 0.00468 -2.04530 D206 0.00626 -0.00001 0.00000 -0.00458 -0.00457 0.00169 Item Value Threshold Converged? Maximum Force 0.000451 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.030316 0.001800 NO RMS Displacement 0.004116 0.001200 NO Predicted change in Energy=-1.338361D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014472 0.006837 -0.004184 2 6 0 -0.016030 0.007086 2.716276 3 1 0 0.161621 0.003047 3.775560 4 1 0 0.163735 0.002679 -1.063315 5 8 0 2.952296 1.024484 -0.884756 6 6 0 2.021774 -0.606018 2.040320 7 1 0 1.964884 -1.455601 2.680047 8 6 0 2.020623 -0.605966 0.670620 9 1 0 1.964044 -1.455711 0.031116 10 8 0 2.932816 1.389660 1.354726 11 6 0 2.673509 0.641053 2.501771 12 6 0 2.673011 0.640552 0.208244 13 8 0 2.952743 1.026039 3.594390 14 6 0 -0.080646 1.205173 2.053909 15 1 0 0.100504 2.120883 2.581370 16 6 0 -0.079960 1.205117 0.657647 17 1 0 0.101837 2.120690 0.130099 18 6 0 -0.691415 -1.221560 0.575550 19 1 0 -1.719428 -1.204344 0.229241 20 1 0 -0.243436 -2.125330 0.185134 21 6 0 -0.691466 -1.221786 2.136168 22 1 0 -1.719387 -1.207082 2.482706 23 1 0 -0.241930 -2.125007 2.526056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.720460 0.000000 3 H 3.783846 1.074086 0.000000 4 H 1.074027 3.783866 4.838876 0.000000 5 O 3.257718 4.776347 5.527183 2.975238 0.000000 6 C 2.949896 2.232814 2.615757 3.668157 3.475699 7 H 3.641658 2.462679 2.565065 4.402668 4.453496 8 C 2.229910 2.951016 3.669800 2.612473 2.438356 9 H 2.460654 3.642877 4.404267 2.562381 2.822558 10 O 3.527796 3.530017 3.932258 3.929180 2.269144 11 C 3.729247 2.771560 2.887762 4.406396 3.419548 12 C 2.769348 3.731279 4.408995 2.884478 1.191660 13 O 4.774188 3.259288 2.978203 5.524495 4.479146 14 C 2.382465 1.370517 2.113737 3.350045 4.226954 15 H 3.341781 2.121301 2.432089 4.215983 4.620480 16 C 1.370469 2.382713 3.350331 2.113517 3.406789 17 H 2.121305 3.342084 4.216322 2.431880 3.218185 18 C 1.517664 2.558989 3.530921 2.217188 4.522592 19 H 2.104357 3.248765 4.191959 2.583391 5.294683 20 H 2.152765 3.317467 4.193473 2.500567 4.612883 21 C 2.559089 1.517519 2.217111 3.530917 5.239151 22 H 3.250378 2.104800 2.583423 4.193320 6.176108 23 H 3.316415 2.152449 2.500546 4.192279 5.635248 6 7 8 9 10 6 C 0.000000 7 H 1.065025 0.000000 8 C 1.369700 2.182380 0.000000 9 H 2.182250 2.648932 1.065005 0.000000 10 O 2.298427 3.284643 2.298395 3.284296 0.000000 11 C 1.480838 2.220335 2.309638 3.317212 1.394046 12 C 2.309664 3.317395 1.480948 2.219984 1.393945 13 O 2.438328 2.823194 3.475732 4.453485 2.269077 14 C 2.775025 3.414082 3.099845 3.918259 3.099007 15 H 3.379349 4.034462 3.843634 4.771646 3.171960 16 C 3.099884 3.918024 2.773561 3.413283 3.097870 17 H 3.843181 4.771062 3.377655 4.033393 3.169946 18 C 3.144176 3.397000 2.782651 2.720790 4.534384 19 H 4.199357 4.432126 3.813247 3.697351 5.444167 20 H 3.298666 3.398500 2.769499 2.311943 4.879721 21 C 2.783887 2.721520 3.143642 3.396719 4.534944 22 H 3.814875 3.697913 4.199127 4.431679 5.445953 23 H 2.769048 2.311244 3.296859 3.396912 4.878926 11 12 13 14 15 11 C 0.000000 12 C 2.293527 0.000000 13 O 1.191638 3.419478 0.000000 14 C 2.846784 3.362722 3.406848 0.000000 15 H 2.969273 3.800118 3.218720 1.072173 0.000000 16 C 3.361629 2.845970 4.225378 1.396263 2.138201 17 H 3.798374 2.967803 4.618141 2.138344 2.451271 18 C 4.301438 3.862867 5.238796 2.906479 3.977735 19 H 5.278994 4.764200 6.174789 3.438138 4.461143 20 H 4.639854 4.019490 5.636462 3.822443 4.887797 21 C 3.863533 4.301731 4.523205 2.503996 3.463936 22 H 4.765868 5.280160 5.296364 2.947595 3.794350 23 H 4.018889 4.638691 4.612631 3.367349 4.260036 16 17 18 19 20 16 C 0.000000 17 H 1.072208 0.000000 18 C 2.503873 3.463858 0.000000 19 H 2.945656 3.792451 1.084913 0.000000 20 H 3.367769 4.260390 1.081623 1.740320 0.000000 21 C 2.906857 3.978163 1.560618 2.166421 2.196282 22 H 3.440533 4.463819 2.166606 2.253467 2.881049 23 H 3.821900 4.887201 2.196071 2.882010 2.340922 21 22 23 21 C 0.000000 22 H 1.084863 0.000000 23 H 1.081621 1.739926 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252290 -1.360367 0.315497 2 6 0 1.255479 1.360091 0.315386 3 1 0 1.096194 2.419457 0.237726 4 1 0 1.091090 -2.419416 0.238265 5 8 0 -1.870103 -2.238898 0.012891 6 6 0 -0.345668 0.684731 -1.086640 7 1 0 0.058531 1.323909 -1.836542 8 6 0 -0.345586 -0.684968 -1.085620 9 1 0 0.057516 -1.325022 -1.835337 10 8 0 -2.002123 0.000799 0.352513 11 6 0 -1.455180 1.147259 -0.221808 12 6 0 -1.456099 -1.146267 -0.221229 13 8 0 -1.868069 2.240247 0.012502 14 6 0 0.817466 0.698430 1.432824 15 1 0 0.273581 1.226539 2.191008 16 6 0 0.815904 -0.697832 1.432994 17 1 0 0.270759 -1.224729 2.191167 18 6 0 2.377726 -0.781711 -0.522271 19 1 0 3.305991 -1.128500 -0.080572 20 1 0 2.344162 -1.172468 -1.530284 21 6 0 2.378940 0.778906 -0.523019 22 1 0 3.308640 1.124962 -0.083896 23 1 0 2.344271 1.168454 -1.531461 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2369928 0.8949820 0.6725278 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 824.7228167824 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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=46074651. SCF Done: E(RHF) = -605.610363724 A.U. after 12 cycles Convg = 0.4298D-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 0.000009951 -0.000179434 -0.000218398 2 6 0.000055399 -0.000040842 0.000144108 3 1 0.000052419 0.000034216 -0.000054324 4 1 0.000037339 0.000017814 -0.000003407 5 8 -0.000039780 0.000011597 -0.000163291 6 6 -0.000012629 0.000064122 0.000282725 7 1 -0.000040484 0.000018145 0.000096031 8 6 0.000214153 0.000017020 -0.000286718 9 1 -0.000064495 -0.000034261 -0.000100390 10 8 -0.000058144 -0.000017131 -0.000021395 11 6 0.000033094 -0.000103469 -0.000000817 12 6 0.000075808 -0.000081564 0.000015925 13 8 -0.000001158 0.000010492 0.000211499 14 6 -0.000068730 0.000145002 -0.000040318 15 1 0.000034799 -0.000032882 0.000071409 16 6 -0.000070194 0.000195572 0.000127420 17 1 0.000014676 -0.000046759 -0.000039763 18 6 -0.000154056 0.000379457 0.000312997 19 1 0.000044591 -0.000321130 -0.000256960 20 1 -0.000036315 0.000010732 0.000011429 21 6 -0.000008705 0.000186632 -0.000339000 22 1 0.000008130 -0.000229714 0.000247029 23 1 -0.000025669 -0.000003614 0.000004210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379457 RMS 0.000134918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000249813 RMS 0.000031686 Search for a saddle point. Step number 8 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 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01931 0.00438 0.00629 0.00760 0.00804 Eigenvalues --- 0.02029 0.02264 0.02306 0.02619 0.02767 Eigenvalues --- 0.02802 0.02913 0.03240 0.03331 0.03423 Eigenvalues --- 0.03540 0.03591 0.03706 0.03863 0.04172 Eigenvalues --- 0.04492 0.04575 0.05280 0.05656 0.05957 Eigenvalues --- 0.06739 0.06944 0.07232 0.07609 0.07910 Eigenvalues --- 0.08073 0.08249 0.08778 0.08869 0.09997 Eigenvalues --- 0.11389 0.11966 0.12631 0.13698 0.13930 Eigenvalues --- 0.15910 0.17359 0.17836 0.21596 0.23633 Eigenvalues --- 0.26087 0.27293 0.28035 0.28192 0.28849 Eigenvalues --- 0.28888 0.31308 0.32217 0.32858 0.35409 Eigenvalues --- 0.35410 0.36961 0.36961 0.38634 0.41943 Eigenvalues --- 0.46291 1.08950 1.09049 Eigenvectors required to have negative eigenvalues: R2 R8 R14 R13 R3 1 -0.32205 -0.30743 -0.22663 -0.21661 -0.16773 R4 R9 R10 R26 R25 1 -0.16165 -0.15793 -0.15216 -0.12941 -0.12852 RFO step: Lambda0=2.124877337D-08 Lambda=-6.69582107D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00062506 RMS(Int)= 0.00000313 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02962 0.00000 0.00000 0.00000 0.00000 2.02962 R2 4.21392 0.00000 0.00000 0.00156 0.00157 4.21549 R3 4.64996 -0.00001 0.00000 0.00132 0.00132 4.65128 R4 5.23331 -0.00001 0.00000 0.00018 0.00018 5.23349 R5 2.58981 0.00016 0.00000 0.00041 0.00041 2.59022 R6 2.86797 0.00003 0.00000 -0.00003 -0.00003 2.86794 R7 2.02973 -0.00003 0.00000 -0.00012 -0.00012 2.02961 R8 4.21941 -0.00001 0.00000 -0.00230 -0.00230 4.21710 R9 4.65379 -0.00002 0.00000 -0.00143 -0.00143 4.65236 R10 5.23749 -0.00004 0.00000 -0.00243 -0.00243 5.23506 R11 2.58990 0.00007 0.00000 0.00023 0.00023 2.59013 R12 2.86770 0.00008 0.00000 0.00021 0.00021 2.86791 R13 4.94306 -0.00004 0.00000 -0.00212 -0.00212 4.94094 R14 4.93686 0.00000 0.00000 0.00184 0.00184 4.93870 R15 2.25191 0.00014 0.00000 0.00013 0.00013 2.25204 R16 2.01261 0.00004 0.00000 0.00008 0.00008 2.01268 R17 2.58836 0.00025 0.00000 0.00073 0.00072 2.58908 R18 2.79838 -0.00006 0.00000 -0.00007 -0.00007 2.79831 R19 5.24404 0.00003 0.00000 -0.00114 -0.00114 5.24290 R20 5.26078 0.00002 0.00000 -0.00103 -0.00103 5.25975 R21 5.23274 0.00001 0.00000 -0.00345 -0.00346 5.22929 R22 5.14293 0.00002 0.00000 0.00004 0.00004 5.14296 R23 2.01257 0.00008 0.00000 0.00015 0.00015 2.01271 R24 2.79859 -0.00006 0.00000 -0.00025 -0.00025 2.79833 R25 5.24127 0.00005 0.00000 0.00071 0.00071 5.24198 R26 5.25845 0.00004 0.00000 0.00075 0.00075 5.25920 R27 5.23359 0.00003 0.00000 -0.00304 -0.00304 5.23055 R28 5.14155 0.00003 0.00000 0.00107 0.00107 5.14262 R29 2.63436 0.00014 0.00000 0.00013 0.00013 2.63449 R30 2.63417 0.00013 0.00000 0.00030 0.00030 2.63447 R31 2.25187 0.00020 0.00000 0.00018 0.00018 2.25204 R32 5.37964 0.00002 0.00000 -0.00184 -0.00184 5.37780 R33 5.37810 0.00003 0.00000 -0.00088 -0.00088 5.37722 R34 2.02611 0.00001 0.00000 0.00004 0.00004 2.02615 R35 2.63855 0.00010 0.00000 0.00013 0.00013 2.63868 R36 2.02618 -0.00002 0.00000 -0.00005 -0.00005 2.02613 R37 2.05019 0.00003 0.00000 0.00015 0.00015 2.05034 R38 2.04397 -0.00003 0.00000 0.00002 0.00002 2.04399 R39 2.94914 0.00009 0.00000 -0.00059 -0.00059 2.94855 R40 2.05009 0.00007 0.00000 0.00022 0.00022 2.05032 R41 2.04397 -0.00002 0.00000 0.00006 0.00006 2.04403 A1 1.44893 -0.00001 0.00000 0.00018 0.00018 1.44910 A2 1.48621 -0.00001 0.00000 0.00036 0.00036 1.48656 A3 2.08006 0.00001 0.00000 0.00005 0.00005 2.08012 A4 2.03484 0.00004 0.00000 0.00014 0.00014 2.03498 A5 0.86927 0.00000 0.00000 -0.00014 -0.00014 0.86913 A6 2.15459 0.00000 0.00000 -0.00055 -0.00055 2.15403 A7 2.20034 -0.00001 0.00000 -0.00031 -0.00032 2.20002 A8 2.09661 -0.00004 0.00000 -0.00001 -0.00001 2.09660 A9 1.44973 -0.00001 0.00000 -0.00022 -0.00022 1.44951 A10 1.48739 -0.00002 0.00000 -0.00008 -0.00008 1.48731 A11 2.08028 -0.00001 0.00000 -0.00020 -0.00020 2.08008 A12 2.03485 0.00003 0.00000 0.00002 0.00002 2.03487 A13 0.86866 -0.00001 0.00000 0.00028 0.00028 0.86894 A14 2.15320 0.00001 0.00000 0.00050 0.00050 2.15369 A15 2.19884 -0.00002 0.00000 0.00061 0.00061 2.19946 A16 2.09690 -0.00002 0.00000 -0.00011 -0.00011 2.09679 A17 1.87754 0.00000 0.00000 0.00031 0.00031 1.87785 A18 0.86508 0.00001 0.00000 0.00047 0.00047 0.86555 A19 1.31738 -0.00001 0.00000 0.00008 0.00008 1.31746 A20 2.29531 0.00000 0.00000 0.00047 0.00047 2.29579 A21 1.48085 -0.00001 0.00000 -0.00023 -0.00023 1.48062 A22 0.80378 0.00000 0.00000 0.00023 0.00023 0.80401 A23 0.84407 0.00002 0.00000 0.00029 0.00029 0.84436 A24 0.96430 0.00002 0.00000 0.00061 0.00061 0.96491 A25 2.21512 0.00001 0.00000 0.00017 0.00017 2.21528 A26 2.10379 -0.00003 0.00000 -0.00041 -0.00041 2.10339 A27 2.06830 0.00000 0.00000 0.00045 0.00045 2.06876 A28 0.94391 0.00000 0.00000 0.00046 0.00046 0.94437 A29 1.88804 0.00002 0.00000 0.00001 0.00001 1.88805 A30 1.57503 0.00000 0.00000 0.00025 0.00025 1.57528 A31 1.60442 -0.00002 0.00000 0.00013 0.00013 1.60455 A32 1.74645 -0.00002 0.00000 -0.00022 -0.00022 1.74623 A33 2.21992 0.00002 0.00000 -0.00004 -0.00004 2.21988 A34 2.44510 0.00001 0.00000 0.00038 0.00039 2.44548 A35 0.93453 0.00002 0.00000 0.00026 0.00026 0.93478 A36 1.30551 0.00001 0.00000 0.00052 0.00052 1.30603 A37 1.87905 0.00000 0.00000 -0.00039 -0.00039 1.87866 A38 0.86536 -0.00001 0.00000 0.00011 0.00011 0.86548 A39 2.29738 0.00000 0.00000 -0.00057 -0.00057 2.29681 A40 1.31769 -0.00002 0.00000 -0.00008 -0.00008 1.31761 A41 1.48047 0.00000 0.00000 -0.00024 -0.00024 1.48023 A42 0.80439 0.00003 0.00000 -0.00010 -0.00010 0.80429 A43 0.84481 0.00001 0.00000 -0.00018 -0.00018 0.84462 A44 0.96478 0.00001 0.00000 0.00014 0.00014 0.96492 A45 2.21490 0.00002 0.00000 0.00035 0.00035 2.21525 A46 1.88797 0.00001 0.00000 0.00003 0.00003 1.88800 A47 1.57614 -0.00003 0.00000 -0.00036 -0.00036 1.57577 A48 1.60578 -0.00001 0.00000 -0.00038 -0.00038 1.60540 A49 1.74768 -0.00002 0.00000 -0.00052 -0.00052 1.74716 A50 2.10308 -0.00002 0.00000 -0.00002 -0.00002 2.10306 A51 2.06912 0.00000 0.00000 -0.00005 -0.00005 2.06907 A52 0.94417 0.00000 0.00000 0.00022 0.00022 0.94440 A53 2.22041 0.00001 0.00000 -0.00055 -0.00055 2.21987 A54 2.44519 0.00001 0.00000 -0.00010 -0.00010 2.44509 A55 0.93497 0.00002 0.00000 -0.00007 -0.00007 0.93489 A56 1.30598 0.00001 0.00000 0.00009 0.00009 1.30607 A57 1.93210 0.00005 0.00000 0.00025 0.00025 1.93235 A58 1.94660 -0.00003 0.00000 -0.00047 -0.00047 1.94614 A59 1.80321 -0.00002 0.00000 0.00017 0.00017 1.80338 A60 1.85219 -0.00005 0.00000 -0.00020 -0.00020 1.85199 A61 2.29284 -0.00001 0.00000 -0.00014 -0.00014 2.29270 A62 2.13811 0.00006 0.00000 0.00034 0.00034 2.13845 A63 1.51487 -0.00003 0.00000 -0.00062 -0.00062 1.51425 A64 1.88276 -0.00001 0.00000 0.00019 0.00019 1.88295 A65 1.80370 -0.00003 0.00000 -0.00033 -0.00033 1.80337 A66 1.94651 -0.00001 0.00000 -0.00032 -0.00032 1.94619 A67 2.29267 -0.00002 0.00000 0.00002 0.00002 2.29269 A68 2.13833 0.00005 0.00000 0.00013 0.00012 2.13846 A69 1.88350 -0.00001 0.00000 -0.00035 -0.00035 1.88315 A70 1.85214 -0.00004 0.00000 -0.00015 -0.00015 1.85199 A71 1.51458 -0.00004 0.00000 -0.00045 -0.00045 1.51412 A72 2.09542 -0.00002 0.00000 -0.00038 -0.00038 2.09505 A73 2.07515 0.00000 0.00000 -0.00017 -0.00017 2.07498 A74 2.01732 -0.00002 0.00000 -0.00068 -0.00068 2.01664 A75 1.56550 0.00001 0.00000 0.00046 0.00046 1.56596 A76 1.49912 -0.00001 0.00000 -0.00079 -0.00079 1.49833 A77 1.72829 0.00002 0.00000 0.00061 0.00061 1.72890 A78 2.08507 0.00002 0.00000 0.00043 0.00043 2.08550 A79 2.07485 0.00002 0.00000 0.00006 0.00006 2.07491 A80 2.09545 -0.00003 0.00000 -0.00038 -0.00038 2.09507 A81 1.56652 0.00002 0.00000 -0.00034 -0.00034 1.56617 A82 2.01693 -0.00002 0.00000 -0.00038 -0.00038 2.01654 A83 1.72986 0.00002 0.00000 -0.00042 -0.00042 1.72944 A84 1.49842 0.00000 0.00000 -0.00033 -0.00033 1.49809 A85 2.08526 0.00001 0.00000 0.00024 0.00024 2.08550 A86 1.86280 0.00001 0.00000 0.00161 0.00161 1.86441 A87 1.93231 -0.00001 0.00000 -0.00080 -0.00080 1.93151 A88 1.96289 0.00002 0.00000 0.00012 0.00012 1.96301 A89 2.76767 0.00000 0.00000 0.00072 0.00071 2.76838 A90 1.53669 0.00001 0.00000 -0.00026 -0.00026 1.53643 A91 2.61058 -0.00003 0.00000 -0.00262 -0.00262 2.60795 A92 0.99039 -0.00001 0.00000 -0.00169 -0.00169 0.98870 A93 1.77228 0.00002 0.00000 -0.00021 -0.00021 1.77206 A94 1.86554 -0.00002 0.00000 -0.00215 -0.00215 1.86339 A95 1.89566 0.00001 0.00000 0.00238 0.00237 1.89802 A96 1.93997 -0.00001 0.00000 -0.00108 -0.00108 1.93889 A97 1.96291 0.00003 0.00000 0.00015 0.00015 1.96306 A98 1.86361 -0.00001 0.00000 0.00099 0.00099 1.86460 A99 1.93205 -0.00002 0.00000 -0.00064 -0.00064 1.93140 A100 1.53630 0.00002 0.00000 0.00050 0.00050 1.53680 A101 2.76922 -0.00002 0.00000 -0.00057 -0.00059 2.76864 A102 1.77198 0.00003 0.00000 0.00062 0.00062 1.77260 A103 2.61030 -0.00004 0.00000 -0.00302 -0.00302 2.60728 A104 0.98910 0.00000 0.00000 -0.00116 -0.00116 0.98794 A105 1.89595 0.00001 0.00000 0.00211 0.00211 1.89806 A106 1.93968 0.00000 0.00000 -0.00084 -0.00084 1.93884 A107 1.86499 -0.00001 0.00000 -0.00172 -0.00173 1.86327 D1 0.31229 -0.00002 0.00000 0.00021 0.00021 0.31251 D2 2.64109 0.00001 0.00000 -0.00010 -0.00010 2.64098 D3 1.79490 -0.00003 0.00000 0.00015 0.00015 1.79504 D4 -2.15950 0.00001 0.00000 -0.00017 -0.00017 -2.15966 D5 2.39970 0.00001 0.00000 0.00057 0.00057 2.40028 D6 -1.55469 0.00005 0.00000 0.00026 0.00026 -1.55443 D7 -2.95148 0.00002 0.00000 0.00021 0.00021 -2.95128 D8 -0.06145 0.00001 0.00000 -0.00011 -0.00011 -0.06156 D9 -1.17728 0.00000 0.00000 0.00011 0.00011 -1.17718 D10 1.71275 -0.00001 0.00000 -0.00021 -0.00021 1.71254 D11 0.60110 -0.00002 0.00000 -0.00032 -0.00032 0.60078 D12 -2.79205 -0.00002 0.00000 -0.00063 -0.00063 -2.79269 D13 -1.22988 0.00002 0.00000 0.00392 0.00392 -1.22596 D14 0.79424 0.00000 0.00000 0.00187 0.00187 0.79611 D15 2.97620 -0.00001 0.00000 -0.00008 -0.00008 2.97612 D16 -3.05096 0.00001 0.00000 0.00352 0.00351 -3.04745 D17 -1.02684 -0.00001 0.00000 0.00146 0.00146 -1.02538 D18 1.15512 -0.00002 0.00000 -0.00049 -0.00049 1.15464 D19 1.51101 0.00004 0.00000 0.00442 0.00441 1.51542 D20 -2.74805 0.00002 0.00000 0.00236 0.00236 -2.74569 D21 -0.56609 0.00002 0.00000 0.00041 0.00041 -0.56568 D22 -2.64117 -0.00002 0.00000 0.00001 0.00001 -2.64116 D23 -0.31297 0.00003 0.00000 0.00024 0.00024 -0.31273 D24 2.15935 -0.00002 0.00000 0.00023 0.00023 2.15958 D25 -1.79565 0.00003 0.00000 0.00047 0.00047 -1.79518 D26 1.55414 -0.00004 0.00000 -0.00016 -0.00015 1.55398 D27 -2.40086 0.00000 0.00000 0.00008 0.00008 -2.40077 D28 0.06059 0.00000 0.00000 0.00107 0.00107 0.06166 D29 2.95094 -0.00001 0.00000 0.00062 0.00062 2.95156 D30 -1.71391 0.00002 0.00000 0.00118 0.00118 -1.71273 D31 1.17644 0.00001 0.00000 0.00073 0.00073 1.17717 D32 2.79260 0.00003 0.00000 0.00029 0.00029 2.79288 D33 -0.60024 0.00002 0.00000 -0.00016 -0.00016 -0.60040 D34 -2.97678 0.00000 0.00000 -0.00044 -0.00044 -2.97721 D35 1.22841 -0.00001 0.00000 -0.00374 -0.00374 1.22467 D36 -0.79539 0.00002 0.00000 -0.00192 -0.00192 -0.79731 D37 -1.15506 0.00000 0.00000 -0.00009 -0.00009 -1.15516 D38 3.05013 -0.00002 0.00000 -0.00340 -0.00340 3.04672 D39 1.02633 0.00001 0.00000 -0.00158 -0.00158 1.02475 D40 0.56411 -0.00001 0.00000 0.00038 0.00038 0.56448 D41 -1.51389 -0.00003 0.00000 -0.00293 -0.00293 -1.51682 D42 2.74550 0.00000 0.00000 -0.00111 -0.00111 2.74439 D43 -0.52842 -0.00002 0.00000 -0.00022 -0.00022 -0.52863 D44 0.00036 -0.00001 0.00000 -0.00009 -0.00009 0.00027 D45 0.02476 0.00000 0.00000 -0.00014 -0.00014 0.02461 D46 -1.79713 0.00002 0.00000 0.00018 0.00018 -1.79695 D47 1.76103 0.00000 0.00000 -0.00072 -0.00072 1.76030 D48 0.41934 0.00001 0.00000 -0.00004 -0.00004 0.41930 D49 -0.51540 0.00000 0.00000 0.00004 0.00004 -0.51535 D50 -0.88333 0.00000 0.00000 -0.00008 -0.00008 -0.88341 D51 -0.02368 -0.00001 0.00000 -0.00009 -0.00009 -0.02377 D52 0.00072 0.00000 0.00000 -0.00015 -0.00015 0.00057 D53 -1.82117 0.00002 0.00000 0.00017 0.00017 -1.82100 D54 1.73699 0.00000 0.00000 -0.00073 -0.00073 1.73626 D55 0.39530 0.00001 0.00000 -0.00004 -0.00004 0.39526 D56 -0.53944 -0.00001 0.00000 0.00004 0.00004 -0.53940 D57 -0.90737 0.00000 0.00000 -0.00009 -0.00009 -0.90745 D58 1.79585 -0.00002 0.00000 0.00071 0.00071 1.79656 D59 1.82024 -0.00001 0.00000 0.00066 0.00066 1.82090 D60 -0.00164 0.00001 0.00000 0.00098 0.00098 -0.00067 D61 -2.72667 -0.00001 0.00000 0.00008 0.00008 -2.72659 D62 2.21483 0.00000 0.00000 0.00076 0.00076 2.21559 D63 1.28009 -0.00002 0.00000 0.00084 0.00084 1.28093 D64 0.91216 -0.00001 0.00000 0.00072 0.00072 0.91288 D65 -1.75957 -0.00002 0.00000 0.00000 0.00000 -1.75957 D66 -1.73518 -0.00001 0.00000 -0.00005 -0.00005 -1.73523 D67 2.72612 0.00001 0.00000 0.00027 0.00027 2.72639 D68 0.00109 -0.00001 0.00000 -0.00063 -0.00063 0.00046 D69 -1.34059 0.00000 0.00000 0.00005 0.00005 -1.34054 D70 -2.27533 -0.00002 0.00000 0.00014 0.00014 -2.27520 D71 -2.64326 -0.00001 0.00000 0.00001 0.00001 -2.64325 D72 -0.41857 -0.00002 0.00000 -0.00025 -0.00025 -0.41882 D73 -0.39418 -0.00001 0.00000 -0.00030 -0.00030 -0.39447 D74 -2.21606 0.00001 0.00000 0.00002 0.00002 -2.21604 D75 1.34210 -0.00001 0.00000 -0.00088 -0.00088 1.34122 D76 0.00041 0.00000 0.00000 -0.00019 -0.00019 0.00021 D77 -0.93433 -0.00001 0.00000 -0.00011 -0.00011 -0.93444 D78 -1.30226 -0.00001 0.00000 -0.00024 -0.00024 -1.30250 D79 0.51571 0.00000 0.00000 0.00002 0.00002 0.51573 D80 0.54010 0.00001 0.00000 -0.00003 -0.00003 0.54007 D81 -1.28178 0.00003 0.00000 0.00028 0.00028 -1.28150 D82 2.27638 0.00001 0.00000 -0.00061 -0.00061 2.27576 D83 0.93469 0.00002 0.00000 0.00007 0.00007 0.93476 D84 -0.00005 0.00000 0.00000 0.00015 0.00015 0.00010 D85 -0.36798 0.00001 0.00000 0.00003 0.00003 -0.36795 D86 0.88347 -0.00001 0.00000 0.00034 0.00034 0.88381 D87 0.90786 0.00000 0.00000 0.00029 0.00029 0.90815 D88 -0.91402 0.00002 0.00000 0.00061 0.00061 -0.91341 D89 2.64413 0.00001 0.00000 -0.00029 -0.00029 2.64384 D90 1.30245 0.00001 0.00000 0.00039 0.00039 1.30284 D91 0.36771 0.00000 0.00000 0.00047 0.00047 0.36818 D92 -0.00022 0.00001 0.00000 0.00035 0.00035 0.00013 D93 -2.21947 0.00001 0.00000 0.00029 0.00029 -2.21918 D94 0.91212 -0.00001 0.00000 0.00016 0.00016 0.91228 D95 2.84567 0.00002 0.00000 0.00021 0.00021 2.84588 D96 -0.30592 0.00000 0.00000 0.00008 0.00008 -0.30584 D97 0.08661 0.00001 0.00000 0.00071 0.00071 0.08733 D98 -3.06498 -0.00001 0.00000 0.00058 0.00058 -3.06440 D99 -1.78214 0.00000 0.00000 0.00055 0.00055 -1.78159 D100 1.34945 -0.00001 0.00000 0.00042 0.00042 1.34987 D101 -2.23099 0.00000 0.00000 0.00058 0.00058 -2.23041 D102 0.90060 -0.00002 0.00000 0.00045 0.00045 0.90105 D103 1.40780 -0.00002 0.00000 -0.00028 -0.00028 1.40752 D104 -2.73076 0.00000 0.00000 0.00026 0.00026 -2.73049 D105 1.81123 -0.00003 0.00000 -0.00080 -0.00080 1.81043 D106 -2.32733 -0.00001 0.00000 -0.00025 -0.00025 -2.32758 D107 -2.14543 -0.00002 0.00000 -0.00016 -0.00016 -2.14560 D108 -0.00081 0.00000 0.00000 0.00039 0.00039 -0.00042 D109 2.52828 0.00000 0.00000 -0.00013 -0.00013 2.52814 D110 -1.61028 0.00002 0.00000 0.00041 0.00041 -1.60987 D111 2.38603 0.00000 0.00000 0.00015 0.00015 2.38619 D112 -1.75253 0.00002 0.00000 0.00070 0.00070 -1.75182 D113 2.60112 0.00000 0.00000 0.00002 0.00002 2.60114 D114 0.11916 -0.00006 0.00000 -0.00916 -0.00916 0.11000 D115 0.00009 0.00000 0.00000 -0.00027 -0.00027 -0.00018 D116 -2.48187 -0.00006 0.00000 -0.00946 -0.00945 -2.49133 D117 2.00141 0.00002 0.00000 -0.00017 -0.00017 2.00124 D118 -0.48056 -0.00004 0.00000 -0.00935 -0.00935 -0.48991 D119 1.55130 0.00001 0.00000 -0.00005 -0.00005 1.55126 D120 -0.93066 -0.00005 0.00000 -0.00923 -0.00923 -0.93989 D121 0.52862 0.00001 0.00000 0.00002 0.00002 0.52864 D122 -0.91194 0.00002 0.00000 -0.00010 -0.00010 -0.91204 D123 2.21973 0.00000 0.00000 -0.00036 -0.00036 2.21937 D124 3.06310 0.00002 0.00000 0.00059 0.00059 3.06369 D125 -0.08842 0.00001 0.00000 0.00033 0.00033 -0.08809 D126 0.30645 0.00000 0.00000 -0.00035 -0.00035 0.30610 D127 -2.84507 -0.00002 0.00000 -0.00061 -0.00061 -2.84568 D128 -1.34924 0.00002 0.00000 -0.00022 -0.00022 -1.34946 D129 1.78243 0.00000 0.00000 -0.00048 -0.00048 1.78195 D130 -0.89976 0.00001 0.00000 -0.00065 -0.00065 -0.90042 D131 2.23190 -0.00001 0.00000 -0.00092 -0.00091 2.23099 D132 2.73052 0.00000 0.00000 0.00002 0.00002 2.73053 D133 -1.40737 0.00001 0.00000 -0.00002 -0.00002 -1.40739 D134 -0.00081 0.00000 0.00000 0.00039 0.00039 -0.00042 D135 2.14448 0.00001 0.00000 0.00035 0.00035 2.14484 D136 2.32671 0.00000 0.00000 0.00052 0.00052 2.32723 D137 -1.81118 0.00002 0.00000 0.00049 0.00049 -1.81070 D138 1.60953 0.00000 0.00000 0.00019 0.00019 1.60971 D139 -2.52836 0.00002 0.00000 0.00015 0.00015 -2.52821 D140 1.75186 -0.00001 0.00000 -0.00006 -0.00006 1.75180 D141 -2.38603 0.00000 0.00000 -0.00010 -0.00009 -2.38612 D142 -0.12435 0.00005 0.00000 0.01120 0.01121 -0.11314 D143 -2.60167 -0.00001 0.00000 -0.00006 -0.00006 -2.60172 D144 2.47741 0.00006 0.00000 0.01099 0.01099 2.48840 D145 0.00009 0.00000 0.00000 -0.00027 -0.00027 -0.00018 D146 0.47485 0.00005 0.00000 0.01148 0.01149 0.48633 D147 -2.00247 -0.00001 0.00000 0.00022 0.00022 -2.00225 D148 0.92580 0.00008 0.00000 0.01117 0.01117 0.93697 D149 -1.55151 0.00002 0.00000 -0.00010 -0.00010 -1.55161 D150 -1.13176 0.00000 0.00000 -0.00034 -0.00034 -1.13210 D151 -0.14626 -0.00001 0.00000 -0.00053 -0.00053 -0.14679 D152 3.00423 0.00000 0.00000 -0.00041 -0.00041 3.00382 D153 -1.37308 -0.00002 0.00000 -0.00054 -0.00054 -1.37362 D154 1.13163 0.00000 0.00000 0.00063 0.00063 1.13227 D155 -3.00353 -0.00001 0.00000 -0.00007 -0.00007 -3.00359 D156 0.14690 0.00001 0.00000 0.00017 0.00017 0.14707 D157 1.37307 0.00001 0.00000 0.00063 0.00063 1.37370 D158 -1.48103 -0.00004 0.00000 -0.00028 -0.00028 -1.48131 D159 0.59951 -0.00003 0.00000 0.00005 0.00005 0.59956 D160 0.66908 0.00001 0.00000 -0.00011 -0.00011 0.66897 D161 2.74962 0.00003 0.00000 0.00022 0.00022 2.74984 D162 -2.75058 -0.00002 0.00000 0.00019 0.00019 -2.75039 D163 -0.66994 -0.00001 0.00000 0.00039 0.00039 -0.66956 D164 -0.60023 0.00002 0.00000 0.00012 0.00012 -0.60011 D165 1.48041 0.00003 0.00000 0.00031 0.00031 1.48072 D166 -0.00018 0.00000 0.00000 0.00019 0.00019 0.00001 D167 -0.80512 0.00001 0.00000 0.00000 0.00000 -0.80513 D168 -1.31437 0.00002 0.00000 0.00002 0.00002 -1.31435 D169 -2.89171 0.00001 0.00000 0.00060 0.00060 -2.89111 D170 0.80535 0.00000 0.00000 0.00000 0.00001 0.80535 D171 0.00040 0.00000 0.00000 -0.00019 -0.00019 0.00021 D172 -0.50884 0.00002 0.00000 -0.00017 -0.00017 -0.50901 D173 -2.08618 0.00001 0.00000 0.00041 0.00041 -2.08577 D174 1.31445 -0.00002 0.00000 0.00013 0.00013 1.31458 D175 0.50950 -0.00001 0.00000 -0.00006 -0.00006 0.50944 D176 0.00026 0.00000 0.00000 -0.00004 -0.00004 0.00021 D177 -1.57708 -0.00001 0.00000 0.00054 0.00054 -1.57655 D178 2.89169 -0.00001 0.00000 -0.00037 -0.00037 2.89131 D179 2.08674 -0.00001 0.00000 -0.00057 -0.00057 2.08617 D180 1.57750 0.00001 0.00000 -0.00055 -0.00055 1.57695 D181 0.00016 0.00000 0.00000 0.00003 0.00003 0.00019 D182 0.00114 0.00001 0.00000 -0.00039 -0.00039 0.00075 D183 -0.84394 0.00002 0.00000 -0.00005 -0.00005 -0.84399 D184 -1.15487 0.00001 0.00000 -0.00005 -0.00005 -1.15493 D185 2.06013 0.00002 0.00000 0.00229 0.00230 2.06243 D186 -2.17606 0.00001 0.00000 0.00099 0.00099 -2.17507 D187 0.84504 0.00000 0.00000 -0.00021 -0.00021 0.84483 D188 -0.00004 0.00000 0.00000 0.00013 0.00013 0.00009 D189 -0.31097 0.00000 0.00000 0.00013 0.00013 -0.31085 D190 2.90403 0.00000 0.00000 0.00247 0.00248 2.90651 D191 -1.33216 -0.00001 0.00000 0.00117 0.00117 -1.33099 D192 1.15623 0.00000 0.00000 -0.00030 -0.00030 1.15593 D193 0.31114 0.00001 0.00000 0.00005 0.00005 0.31119 D194 0.00021 0.00001 0.00000 0.00004 0.00004 0.00025 D195 -3.06796 0.00001 0.00000 0.00239 0.00239 -3.06557 D196 -1.02097 0.00000 0.00000 0.00108 0.00108 -1.01989 D197 -2.05665 -0.00002 0.00000 -0.00398 -0.00399 -2.06063 D198 -2.90173 -0.00001 0.00000 -0.00364 -0.00364 -2.90537 D199 3.07052 -0.00002 0.00000 -0.00365 -0.00365 3.06687 D200 0.00235 -0.00001 0.00000 -0.00130 -0.00130 0.00105 D201 2.04934 -0.00002 0.00000 -0.00260 -0.00260 2.04673 D202 2.17889 0.00000 0.00000 -0.00219 -0.00219 2.17671 D203 1.33381 0.00001 0.00000 -0.00184 -0.00184 1.33197 D204 1.02288 0.00000 0.00000 -0.00185 -0.00185 1.02103 D205 -2.04530 0.00001 0.00000 0.00050 0.00050 -2.04479 D206 0.00169 0.00000 0.00000 -0.00080 -0.00080 0.00089 Item Value Threshold Converged? Maximum Force 0.000250 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.005478 0.001800 NO RMS Displacement 0.000625 0.001200 YES Predicted change in Energy=-3.337569D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015090 0.007242 -0.004559 2 6 0 -0.015411 0.007407 2.716003 3 1 0 0.162064 0.003358 3.775254 4 1 0 0.162910 0.003007 -1.063726 5 8 0 2.951739 1.024429 -0.884734 6 6 0 2.021157 -0.606092 2.040707 7 1 0 1.964400 -1.455524 2.680712 8 6 0 2.020579 -0.606255 0.670623 9 1 0 1.963844 -1.455912 0.030885 10 8 0 2.932001 1.389484 1.355048 11 6 0 2.672983 0.640863 2.502229 12 6 0 2.672609 0.640317 0.208320 13 8 0 2.952272 1.025609 3.595020 14 6 0 -0.079922 1.205738 2.053820 15 1 0 0.102173 2.121079 2.581636 16 6 0 -0.079751 1.205697 0.657489 17 1 0 0.102647 2.120967 0.129673 18 6 0 -0.692075 -1.220936 0.575552 19 1 0 -1.719483 -1.207243 0.227054 20 1 0 -0.242553 -2.124382 0.186136 21 6 0 -0.691717 -1.221109 2.135860 22 1 0 -1.718955 -1.208571 2.484868 23 1 0 -0.241196 -2.124278 2.524825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.720562 0.000000 3 H 3.783964 1.074023 0.000000 4 H 1.074028 3.783936 4.838980 0.000000 5 O 3.257523 4.775314 5.526334 2.975384 0.000000 6 C 2.950524 2.231595 2.614634 3.669003 3.476030 7 H 3.642628 2.461923 2.564132 4.403804 4.453921 8 C 2.230739 2.950494 3.669393 2.613446 2.438304 9 H 2.461353 3.642611 4.404110 2.563198 2.822479 10 O 3.527672 3.528395 3.930814 3.929459 2.269422 11 C 3.729772 2.770276 2.886472 4.407195 3.419992 12 C 2.769445 3.730215 4.408126 2.884935 1.191731 13 O 4.774859 3.258305 2.977036 5.525411 4.479754 14 C 2.382755 1.370637 2.113672 3.350317 4.225984 15 H 3.342224 2.121200 2.431676 4.216466 4.619349 16 C 1.370688 2.382755 3.350307 2.113748 3.406059 17 H 2.121253 3.342181 4.216403 2.431787 3.216946 18 C 1.517648 2.558951 3.530799 2.217266 4.522331 19 H 2.105605 3.251785 4.194699 2.583452 5.294974 20 H 2.152191 3.316075 4.191989 2.500468 4.611429 21 C 2.558918 1.517633 2.217178 3.530750 5.238435 22 H 3.252477 2.105728 2.583041 4.195457 6.177046 23 H 3.315461 2.152117 2.500605 4.191221 5.633319 6 7 8 9 10 6 C 0.000000 7 H 1.065065 0.000000 8 C 1.370084 2.182858 0.000000 9 H 2.182856 2.649826 1.065082 0.000000 10 O 2.298279 3.284465 2.298282 3.284359 0.000000 11 C 1.480803 2.220087 2.309917 3.317663 1.394113 12 C 2.309885 3.317655 1.480814 2.219912 1.394102 13 O 2.438301 2.822742 3.476079 4.453986 2.269426 14 C 2.774424 3.413877 3.099783 3.918370 3.097374 15 H 3.378248 4.033583 3.843254 4.771479 3.169806 16 C 3.099949 3.918428 2.773937 3.413661 3.096936 17 H 3.843120 4.771290 3.377695 4.033346 3.168888 18 C 3.144254 3.397585 2.783049 2.721356 4.533853 19 H 4.200370 4.433178 3.813922 3.696920 5.445334 20 H 3.296820 3.397193 2.767888 2.310659 4.877643 21 C 2.783341 2.721539 3.143488 3.396772 4.533894 22 H 3.814276 3.696816 4.199808 4.432406 5.445896 23 H 2.767219 2.310018 3.295160 3.395386 4.876892 11 12 13 14 15 11 C 0.000000 12 C 2.293910 0.000000 13 O 1.191731 3.420000 0.000000 14 C 2.845811 3.361844 3.406163 0.000000 15 H 2.967559 3.799003 3.217152 1.072193 0.000000 16 C 3.361495 2.845504 4.225480 1.396331 2.138542 17 H 3.798205 2.967021 4.618311 2.138531 2.451963 18 C 4.301394 3.862670 5.238837 2.906673 3.977972 19 H 5.280689 4.764903 6.176902 3.442050 4.465447 20 H 4.638020 4.017739 5.634700 3.821570 4.886839 21 C 3.862949 4.301048 4.522781 2.504118 3.463986 22 H 4.765484 5.280805 5.295693 2.949766 3.796372 23 H 4.017332 4.636749 4.611436 3.367025 4.259599 16 17 18 19 20 16 C 0.000000 17 H 1.072183 0.000000 18 C 2.504037 3.463914 0.000000 19 H 2.948945 3.795605 1.084991 0.000000 20 H 3.367211 4.259735 1.081633 1.739006 0.000000 21 C 2.906798 3.978099 1.560308 2.167956 2.195239 22 H 3.443109 4.466654 2.167977 2.257814 2.881431 23 H 3.821223 4.886418 2.195218 2.882019 2.338689 21 22 23 21 C 0.000000 22 H 1.084980 0.000000 23 H 1.081655 1.738933 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.253243 1.360181 0.315743 2 6 0 -1.253875 -1.360382 0.315521 3 1 0 -1.094186 -2.419642 0.238109 4 1 0 -1.092834 2.419338 0.238338 5 8 0 1.868537 2.239943 0.012483 6 6 0 0.345594 -0.685065 -1.086499 7 1 0 -0.058091 -1.324870 -1.836200 8 6 0 0.345206 0.685019 -1.086153 9 1 0 -0.058359 1.324957 -1.835830 10 8 0 2.001483 0.000078 0.352494 11 6 0 1.455405 -1.146915 -0.221751 12 6 0 1.455183 1.146995 -0.221665 13 8 0 1.868837 -2.239811 0.012503 14 6 0 -0.816004 -0.698472 1.433013 15 1 0 -0.271113 -1.226511 2.190553 16 6 0 -0.815655 0.697859 1.433165 17 1 0 -0.270360 1.225452 2.190711 18 6 0 -2.378328 0.780394 -0.521686 19 1 0 -3.307682 1.128950 -0.083489 20 1 0 -2.343456 1.169993 -1.530114 21 6 0 -2.378309 -0.779913 -0.522282 22 1 0 -3.308091 -1.128863 -0.085336 23 1 0 -2.342529 -1.168696 -1.531016 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2367696 0.8952528 0.6726243 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 824.7353421824 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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=46074651. SCF Done: E(RHF) = -605.610367479 A.U. after 18 cycles Convg = 0.3916D-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 -0.000066313 -0.000019727 -0.000018115 2 6 -0.000080975 -0.000029778 0.000035320 3 1 0.000064966 0.000014098 -0.000008002 4 1 0.000035633 0.000022269 0.000007471 5 8 -0.000038999 -0.000000052 -0.000017281 6 6 -0.000030390 0.000029506 0.000047565 7 1 -0.000035287 0.000008077 0.000041274 8 6 0.000089355 -0.000007123 -0.000074178 9 1 -0.000047814 0.000000042 -0.000025620 10 8 0.000002977 0.000038260 -0.000003961 11 6 0.000079718 -0.000083427 -0.000026691 12 6 0.000088324 -0.000053371 0.000040983 13 8 -0.000030900 0.000002538 0.000014374 14 6 -0.000054244 0.000088871 -0.000129889 15 1 0.000001550 -0.000013245 0.000009479 16 6 -0.000037123 0.000061038 0.000121441 17 1 -0.000001925 -0.000006312 -0.000014616 18 6 -0.000035962 0.000032664 0.000099407 19 1 0.000018171 -0.000031009 -0.000033930 20 1 0.000039257 -0.000014291 0.000003851 21 6 -0.000000303 -0.000022031 -0.000096572 22 1 0.000010700 -0.000010490 0.000033406 23 1 0.000029584 -0.000006506 -0.000005713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129889 RMS 0.000046800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000071161 RMS 0.000009474 Search for a saddle point. Step number 9 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 5 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02022 0.00393 0.00628 0.00740 0.00787 Eigenvalues --- 0.02028 0.02258 0.02293 0.02610 0.02767 Eigenvalues --- 0.02791 0.02913 0.03103 0.03283 0.03423 Eigenvalues --- 0.03541 0.03594 0.03706 0.03865 0.04168 Eigenvalues --- 0.04493 0.04575 0.05280 0.05624 0.05955 Eigenvalues --- 0.06739 0.06943 0.07232 0.07605 0.07908 Eigenvalues --- 0.08078 0.08267 0.08792 0.08898 0.10022 Eigenvalues --- 0.11390 0.11956 0.12632 0.13695 0.13957 Eigenvalues --- 0.15911 0.17398 0.17836 0.21579 0.23630 Eigenvalues --- 0.26082 0.27294 0.28032 0.28189 0.28847 Eigenvalues --- 0.28885 0.31308 0.32214 0.32862 0.35409 Eigenvalues --- 0.35410 0.36961 0.36961 0.38606 0.41944 Eigenvalues --- 0.46333 1.08950 1.09053 Eigenvectors required to have negative eigenvalues: R2 R8 R14 R13 R3 1 -0.31742 -0.31217 -0.22525 -0.22142 -0.16725 R9 R4 R10 R25 R19 1 -0.16320 -0.15540 -0.15153 -0.12871 -0.12850 RFO step: Lambda0=6.180609318D-09 Lambda=-5.66980674D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018151 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02962 0.00000 0.00000 0.00000 0.00000 2.02962 R2 4.21549 0.00001 0.00000 0.00015 0.00015 4.21563 R3 4.65128 0.00000 0.00000 -0.00017 -0.00017 4.65111 R4 5.23349 0.00001 0.00000 0.00025 0.00025 5.23374 R5 2.59022 0.00003 0.00000 0.00013 0.00013 2.59035 R6 2.86794 0.00001 0.00000 0.00001 0.00001 2.86795 R7 2.02961 0.00001 0.00000 0.00001 0.00001 2.02962 R8 4.21710 0.00000 0.00000 -0.00082 -0.00082 4.21628 R9 4.65236 -0.00001 0.00000 -0.00089 -0.00089 4.65147 R10 5.23506 0.00000 0.00000 -0.00036 -0.00036 5.23471 R11 2.59013 0.00005 0.00000 0.00022 0.00022 2.59034 R12 2.86791 0.00001 0.00000 0.00005 0.00005 2.86796 R13 4.94094 -0.00002 0.00000 -0.00127 -0.00127 4.93967 R14 4.93870 -0.00001 0.00000 -0.00011 -0.00011 4.93859 R15 2.25204 0.00001 0.00000 0.00001 0.00001 2.25205 R16 2.01268 0.00001 0.00000 0.00001 0.00001 2.01269 R17 2.58908 0.00003 0.00000 0.00016 0.00016 2.58924 R18 2.79831 -0.00003 0.00000 -0.00008 -0.00008 2.79823 R19 5.24290 0.00003 0.00000 0.00018 0.00018 5.24308 R20 5.25975 0.00000 0.00000 -0.00076 -0.00076 5.25900 R21 5.22929 -0.00001 0.00000 -0.00144 -0.00144 5.22785 R22 5.14296 0.00000 0.00000 -0.00091 -0.00091 5.14205 R23 2.01271 0.00001 0.00000 -0.00002 -0.00002 2.01270 R24 2.79833 -0.00002 0.00000 -0.00009 -0.00009 2.79824 R25 5.24198 0.00003 0.00000 0.00064 0.00064 5.24263 R26 5.25920 0.00001 0.00000 -0.00031 -0.00031 5.25889 R27 5.23055 -0.00001 0.00000 -0.00142 -0.00142 5.22913 R28 5.14262 0.00000 0.00000 -0.00067 -0.00067 5.14195 R29 2.63449 0.00001 0.00000 0.00003 0.00003 2.63452 R30 2.63447 0.00000 0.00000 0.00006 0.00006 2.63454 R31 2.25204 0.00001 0.00000 0.00001 0.00001 2.25205 R32 5.37780 0.00003 0.00000 0.00064 0.00064 5.37845 R33 5.37722 0.00003 0.00000 0.00078 0.00078 5.37800 R34 2.02615 -0.00001 0.00000 -0.00002 -0.00002 2.02613 R35 2.63868 -0.00007 0.00000 -0.00033 -0.00033 2.63835 R36 2.02613 0.00000 0.00000 0.00001 0.00001 2.02614 R37 2.05034 -0.00001 0.00000 -0.00001 -0.00001 2.05032 R38 2.04399 0.00001 0.00000 0.00006 0.00006 2.04405 R39 2.94855 -0.00004 0.00000 -0.00028 -0.00028 2.94828 R40 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R41 2.04403 0.00000 0.00000 0.00002 0.00002 2.04406 A1 1.44910 -0.00001 0.00000 -0.00011 -0.00011 1.44900 A2 1.48656 -0.00001 0.00000 -0.00017 -0.00017 1.48640 A3 2.08012 -0.00001 0.00000 -0.00016 -0.00016 2.07996 A4 2.03498 0.00001 0.00000 0.00010 0.00010 2.03508 A5 0.86913 0.00000 0.00000 -0.00004 -0.00004 0.86909 A6 2.15403 0.00000 0.00000 0.00022 0.00022 2.15426 A7 2.20002 -0.00001 0.00000 -0.00024 -0.00024 2.19978 A8 2.09660 0.00000 0.00000 0.00011 0.00011 2.09671 A9 1.44951 -0.00001 0.00000 -0.00032 -0.00032 1.44919 A10 1.48731 -0.00002 0.00000 -0.00037 -0.00037 1.48694 A11 2.08008 0.00000 0.00000 -0.00015 -0.00015 2.07993 A12 2.03487 0.00002 0.00000 0.00010 0.00010 2.03498 A13 0.86894 -0.00001 0.00000 0.00004 0.00004 0.86899 A14 2.15369 0.00000 0.00000 0.00046 0.00046 2.15416 A15 2.19946 -0.00001 0.00000 -0.00002 -0.00002 2.19944 A16 2.09679 0.00000 0.00000 0.00003 0.00003 2.09682 A17 1.87785 0.00000 0.00000 0.00006 0.00006 1.87791 A18 0.86555 0.00000 0.00000 0.00023 0.00023 0.86578 A19 1.31746 -0.00001 0.00000 -0.00014 -0.00014 1.31733 A20 2.29579 0.00000 0.00000 0.00019 0.00019 2.29598 A21 1.48062 0.00000 0.00000 0.00003 0.00003 1.48065 A22 0.80401 0.00001 0.00000 0.00008 0.00008 0.80409 A23 0.84436 0.00001 0.00000 0.00021 0.00021 0.84457 A24 0.96491 0.00001 0.00000 0.00030 0.00030 0.96521 A25 2.21528 0.00001 0.00000 0.00014 0.00014 2.21542 A26 2.10339 -0.00001 0.00000 -0.00016 -0.00016 2.10322 A27 2.06876 0.00000 0.00000 -0.00009 -0.00009 2.06867 A28 0.94437 0.00000 0.00000 -0.00014 -0.00014 0.94423 A29 1.88805 0.00000 0.00000 -0.00004 -0.00004 1.88801 A30 1.57528 -0.00001 0.00000 0.00004 0.00004 1.57532 A31 1.60455 0.00000 0.00000 0.00006 0.00006 1.60461 A32 1.74623 0.00000 0.00000 0.00001 0.00001 1.74624 A33 2.21988 0.00001 0.00000 0.00029 0.00029 2.22017 A34 2.44548 0.00001 0.00000 0.00033 0.00033 2.44581 A35 0.93478 0.00001 0.00000 0.00011 0.00011 0.93490 A36 1.30603 0.00001 0.00000 0.00021 0.00021 1.30625 A37 1.87866 -0.00001 0.00000 -0.00018 -0.00018 1.87848 A38 0.86548 0.00000 0.00000 0.00016 0.00016 0.86563 A39 2.29681 -0.00001 0.00000 -0.00016 -0.00016 2.29665 A40 1.31761 0.00000 0.00000 -0.00013 -0.00013 1.31747 A41 1.48023 0.00000 0.00000 0.00002 0.00002 1.48024 A42 0.80429 0.00000 0.00000 -0.00007 -0.00007 0.80422 A43 0.84462 0.00001 0.00000 0.00007 0.00007 0.84469 A44 0.96492 0.00001 0.00000 0.00018 0.00018 0.96510 A45 2.21525 0.00001 0.00000 0.00015 0.00015 2.21540 A46 1.88800 0.00000 0.00000 -0.00002 -0.00002 1.88798 A47 1.57577 -0.00001 0.00000 -0.00013 -0.00013 1.57564 A48 1.60540 -0.00001 0.00000 -0.00013 -0.00013 1.60527 A49 1.74716 -0.00001 0.00000 -0.00011 -0.00011 1.74704 A50 2.10306 0.00000 0.00000 -0.00001 -0.00001 2.10305 A51 2.06907 0.00000 0.00000 -0.00023 -0.00023 2.06885 A52 0.94440 -0.00001 0.00000 -0.00023 -0.00023 0.94417 A53 2.21987 0.00001 0.00000 0.00013 0.00013 2.22000 A54 2.44509 0.00001 0.00000 0.00020 0.00020 2.44529 A55 0.93489 0.00000 0.00000 0.00002 0.00002 0.93492 A56 1.30607 0.00001 0.00000 0.00011 0.00011 1.30618 A57 1.93235 -0.00001 0.00000 -0.00009 -0.00009 1.93226 A58 1.94614 0.00000 0.00000 -0.00012 -0.00012 1.94602 A59 1.80338 -0.00001 0.00000 -0.00003 -0.00003 1.80334 A60 1.85199 0.00001 0.00000 0.00005 0.00005 1.85204 A61 2.29270 -0.00001 0.00000 -0.00006 -0.00006 2.29264 A62 2.13845 0.00000 0.00000 0.00001 0.00001 2.13845 A63 1.51425 -0.00001 0.00000 -0.00013 -0.00013 1.51412 A64 1.88295 0.00000 0.00000 -0.00008 -0.00008 1.88287 A65 1.80337 -0.00001 0.00000 -0.00016 -0.00016 1.80321 A66 1.94619 0.00000 0.00000 -0.00009 -0.00009 1.94610 A67 2.29269 -0.00001 0.00000 -0.00005 -0.00005 2.29264 A68 2.13846 0.00001 0.00000 0.00000 0.00000 2.13846 A69 1.88315 -0.00001 0.00000 -0.00023 -0.00023 1.88292 A70 1.85199 0.00001 0.00000 0.00005 0.00005 1.85204 A71 1.51412 0.00000 0.00000 -0.00006 -0.00006 1.51406 A72 2.09505 -0.00001 0.00000 -0.00020 -0.00020 2.09485 A73 2.07498 0.00000 0.00000 -0.00009 -0.00009 2.07489 A74 2.01664 -0.00001 0.00000 -0.00020 -0.00020 2.01645 A75 1.56596 0.00001 0.00000 0.00014 0.00014 1.56610 A76 1.49833 0.00000 0.00000 -0.00011 -0.00011 1.49822 A77 1.72890 0.00001 0.00000 0.00012 0.00012 1.72902 A78 2.08550 0.00000 0.00000 0.00020 0.00020 2.08571 A79 2.07491 0.00000 0.00000 -0.00008 -0.00008 2.07484 A80 2.09507 -0.00001 0.00000 -0.00020 -0.00020 2.09487 A81 1.56617 0.00001 0.00000 -0.00004 -0.00004 1.56613 A82 2.01654 -0.00001 0.00000 -0.00012 -0.00012 2.01643 A83 1.72944 0.00001 0.00000 -0.00011 -0.00011 1.72933 A84 1.49809 0.00000 0.00000 0.00001 0.00001 1.49810 A85 2.08550 0.00000 0.00000 0.00022 0.00022 2.08572 A86 1.86441 0.00000 0.00000 0.00023 0.00023 1.86464 A87 1.93151 0.00000 0.00000 -0.00019 -0.00019 1.93132 A88 1.96301 0.00000 0.00000 -0.00005 -0.00005 1.96296 A89 2.76838 0.00000 0.00000 0.00011 0.00011 2.76849 A90 1.53643 0.00001 0.00000 -0.00003 -0.00003 1.53640 A91 2.60795 -0.00001 0.00000 -0.00059 -0.00059 2.60736 A92 0.98870 -0.00001 0.00000 -0.00056 -0.00056 0.98813 A93 1.77206 0.00001 0.00000 0.00003 0.00003 1.77210 A94 1.86339 0.00001 0.00000 -0.00023 -0.00023 1.86316 A95 1.89802 0.00000 0.00000 0.00047 0.00047 1.89849 A96 1.93889 0.00000 0.00000 -0.00020 -0.00020 1.93869 A97 1.96306 0.00000 0.00000 -0.00006 -0.00006 1.96300 A98 1.86460 -0.00001 0.00000 0.00006 0.00006 1.86467 A99 1.93140 0.00000 0.00000 -0.00013 -0.00013 1.93127 A100 1.53680 0.00001 0.00000 0.00011 0.00011 1.53691 A101 2.76864 -0.00001 0.00000 -0.00020 -0.00020 2.76843 A102 1.77260 0.00001 0.00000 0.00021 0.00021 1.77280 A103 2.60728 -0.00001 0.00000 -0.00064 -0.00064 2.60664 A104 0.98794 -0.00001 0.00000 -0.00038 -0.00038 0.98755 A105 1.89806 0.00000 0.00000 0.00040 0.00040 1.89846 A106 1.93884 0.00000 0.00000 -0.00014 -0.00014 1.93870 A107 1.86327 0.00001 0.00000 -0.00011 -0.00012 1.86315 D1 0.31251 -0.00001 0.00000 0.00002 0.00002 0.31253 D2 2.64098 -0.00001 0.00000 -0.00016 -0.00016 2.64083 D3 1.79504 -0.00001 0.00000 0.00002 0.00002 1.79507 D4 -2.15966 -0.00001 0.00000 -0.00016 -0.00016 -2.15982 D5 2.40028 0.00000 0.00000 -0.00005 -0.00005 2.40022 D6 -1.55443 -0.00001 0.00000 -0.00023 -0.00023 -1.55467 D7 -2.95128 0.00001 0.00000 0.00022 0.00022 -2.95105 D8 -0.06156 0.00001 0.00000 0.00000 0.00000 -0.06156 D9 -1.17718 -0.00001 0.00000 0.00010 0.00010 -1.17707 D10 1.71254 -0.00001 0.00000 -0.00012 -0.00012 1.71242 D11 0.60078 -0.00001 0.00000 0.00006 0.00006 0.60084 D12 -2.79269 -0.00001 0.00000 -0.00016 -0.00016 -2.79285 D13 -1.22596 -0.00001 0.00000 0.00055 0.00055 -1.22542 D14 0.79611 0.00000 0.00000 0.00030 0.00030 0.79641 D15 2.97612 0.00000 0.00000 -0.00014 -0.00014 2.97598 D16 -3.04745 0.00000 0.00000 0.00086 0.00086 -3.04659 D17 -1.02538 0.00001 0.00000 0.00062 0.00062 -1.02476 D18 1.15464 0.00001 0.00000 0.00017 0.00017 1.15481 D19 1.51542 0.00000 0.00000 0.00064 0.00064 1.51606 D20 -2.74569 0.00001 0.00000 0.00040 0.00040 -2.74530 D21 -0.56568 0.00001 0.00000 -0.00005 -0.00005 -0.56573 D22 -2.64116 0.00001 0.00000 0.00012 0.00012 -2.64104 D23 -0.31273 0.00001 0.00000 0.00002 0.00002 -0.31271 D24 2.15958 0.00002 0.00000 0.00023 0.00023 2.15981 D25 -1.79518 0.00001 0.00000 0.00013 0.00013 -1.79505 D26 1.55398 0.00001 0.00000 0.00029 0.00029 1.55427 D27 -2.40077 0.00000 0.00000 0.00019 0.00019 -2.40059 D28 0.06166 -0.00001 0.00000 0.00012 0.00012 0.06178 D29 2.95156 -0.00002 0.00000 -0.00021 -0.00021 2.95135 D30 -1.71273 0.00001 0.00000 0.00036 0.00036 -1.71237 D31 1.17717 0.00000 0.00000 0.00003 0.00003 1.17719 D32 2.79288 0.00001 0.00000 0.00011 0.00011 2.79300 D33 -0.60040 0.00001 0.00000 -0.00023 -0.00023 -0.60063 D34 -2.97721 0.00001 0.00000 0.00018 0.00018 -2.97703 D35 1.22467 0.00001 0.00000 -0.00031 -0.00031 1.22435 D36 -0.79731 0.00001 0.00000 -0.00015 -0.00015 -0.79746 D37 -1.15516 -0.00001 0.00000 -0.00027 -0.00027 -1.15543 D38 3.04672 0.00000 0.00000 -0.00077 -0.00077 3.04596 D39 1.02475 -0.00001 0.00000 -0.00060 -0.00060 1.02415 D40 0.56448 -0.00001 0.00000 0.00025 0.00025 0.56473 D41 -1.51682 -0.00001 0.00000 -0.00024 -0.00024 -1.51707 D42 2.74439 -0.00001 0.00000 -0.00008 -0.00008 2.74431 D43 -0.52863 -0.00001 0.00000 -0.00011 -0.00011 -0.52875 D44 0.00027 0.00000 0.00000 -0.00002 -0.00002 0.00026 D45 0.02461 0.00001 0.00000 0.00007 0.00007 0.02468 D46 -1.79695 0.00001 0.00000 0.00029 0.00029 -1.79667 D47 1.76030 0.00000 0.00000 -0.00001 -0.00001 1.76030 D48 0.41930 0.00000 0.00000 -0.00006 -0.00006 0.41924 D49 -0.51535 0.00000 0.00000 -0.00008 -0.00008 -0.51544 D50 -0.88341 0.00000 0.00000 -0.00015 -0.00015 -0.88356 D51 -0.02377 -0.00001 0.00000 -0.00012 -0.00012 -0.02389 D52 0.00057 0.00000 0.00000 -0.00004 -0.00004 0.00053 D53 -1.82100 0.00001 0.00000 0.00018 0.00018 -1.82082 D54 1.73626 0.00000 0.00000 -0.00011 -0.00011 1.73615 D55 0.39526 0.00000 0.00000 -0.00017 -0.00017 0.39509 D56 -0.53940 -0.00001 0.00000 -0.00019 -0.00019 -0.53959 D57 -0.90745 -0.00001 0.00000 -0.00026 -0.00026 -0.90771 D58 1.79656 -0.00001 0.00000 -0.00001 -0.00001 1.79655 D59 1.82090 0.00000 0.00000 0.00007 0.00007 1.82098 D60 -0.00067 0.00000 0.00000 0.00030 0.00030 -0.00037 D61 -2.72659 -0.00001 0.00000 0.00000 0.00000 -2.72659 D62 2.21559 -0.00001 0.00000 -0.00005 -0.00005 2.21554 D63 1.28093 -0.00001 0.00000 -0.00008 -0.00008 1.28086 D64 0.91288 -0.00001 0.00000 -0.00015 -0.00015 0.91273 D65 -1.75957 -0.00001 0.00000 -0.00022 -0.00022 -1.75979 D66 -1.73523 0.00000 0.00000 -0.00014 -0.00014 -1.73537 D67 2.72639 0.00001 0.00000 0.00008 0.00008 2.72647 D68 0.00046 0.00000 0.00000 -0.00021 -0.00021 0.00025 D69 -1.34054 0.00000 0.00000 -0.00027 -0.00027 -1.34081 D70 -2.27520 -0.00001 0.00000 -0.00029 -0.00029 -2.27548 D71 -2.64325 -0.00001 0.00000 -0.00036 -0.00036 -2.64361 D72 -0.41882 0.00000 0.00000 0.00000 0.00000 -0.41882 D73 -0.39447 0.00000 0.00000 0.00008 0.00008 -0.39440 D74 -2.21604 0.00001 0.00000 0.00030 0.00030 -2.21574 D75 1.34122 0.00000 0.00000 0.00001 0.00001 1.34122 D76 0.00021 0.00000 0.00000 -0.00005 -0.00005 0.00016 D77 -0.93444 0.00000 0.00000 -0.00007 -0.00007 -0.93451 D78 -1.30250 -0.00001 0.00000 -0.00014 -0.00014 -1.30264 D79 0.51573 0.00000 0.00000 0.00011 0.00011 0.51584 D80 0.54007 0.00001 0.00000 0.00019 0.00019 0.54026 D81 -1.28150 0.00002 0.00000 0.00041 0.00041 -1.28108 D82 2.27576 0.00001 0.00000 0.00012 0.00012 2.27588 D83 0.93476 0.00001 0.00000 0.00006 0.00006 0.93482 D84 0.00010 0.00000 0.00000 0.00004 0.00004 0.00014 D85 -0.36795 0.00000 0.00000 -0.00003 -0.00003 -0.36798 D86 0.88381 0.00000 0.00000 0.00022 0.00022 0.88403 D87 0.90815 0.00001 0.00000 0.00030 0.00030 0.90846 D88 -0.91341 0.00002 0.00000 0.00053 0.00053 -0.91289 D89 2.64384 0.00001 0.00000 0.00023 0.00023 2.64407 D90 1.30284 0.00001 0.00000 0.00018 0.00018 1.30302 D91 0.36818 0.00000 0.00000 0.00015 0.00015 0.36834 D92 0.00013 0.00000 0.00000 0.00008 0.00008 0.00021 D93 -2.21918 0.00000 0.00000 0.00012 0.00012 -2.21906 D94 0.91228 -0.00001 0.00000 -0.00029 -0.00029 0.91198 D95 2.84588 0.00001 0.00000 0.00021 0.00021 2.84609 D96 -0.30584 0.00000 0.00000 -0.00020 -0.00020 -0.30604 D97 0.08733 0.00000 0.00000 0.00033 0.00033 0.08765 D98 -3.06440 -0.00001 0.00000 -0.00009 -0.00009 -3.06449 D99 -1.78159 0.00000 0.00000 0.00012 0.00012 -1.78147 D100 1.34987 -0.00001 0.00000 -0.00030 -0.00030 1.34958 D101 -2.23041 0.00000 0.00000 -0.00013 -0.00013 -2.23054 D102 0.90105 -0.00001 0.00000 -0.00054 -0.00054 0.90051 D103 1.40752 -0.00001 0.00000 -0.00039 -0.00039 1.40713 D104 -2.73049 0.00000 0.00000 -0.00013 -0.00013 -2.73063 D105 1.81043 -0.00001 0.00000 -0.00031 -0.00031 1.81012 D106 -2.32758 0.00000 0.00000 -0.00006 -0.00006 -2.32764 D107 -2.14560 0.00000 0.00000 -0.00016 -0.00016 -2.14575 D108 -0.00042 0.00000 0.00000 0.00010 0.00010 -0.00033 D109 2.52814 0.00000 0.00000 -0.00019 -0.00019 2.52795 D110 -1.60987 0.00000 0.00000 0.00006 0.00006 -1.60981 D111 2.38619 0.00000 0.00000 -0.00014 -0.00014 2.38604 D112 -1.75182 0.00000 0.00000 0.00011 0.00011 -1.75172 D113 2.60114 -0.00001 0.00000 -0.00010 -0.00010 2.60105 D114 0.11000 -0.00001 0.00000 -0.00159 -0.00159 0.10841 D115 -0.00018 0.00000 0.00000 -0.00008 -0.00008 -0.00026 D116 -2.49133 0.00000 0.00000 -0.00157 -0.00157 -2.49289 D117 2.00124 0.00000 0.00000 0.00003 0.00003 2.00127 D118 -0.48991 -0.00001 0.00000 -0.00146 -0.00146 -0.49137 D119 1.55126 -0.00001 0.00000 -0.00006 -0.00006 1.55120 D120 -0.93989 -0.00001 0.00000 -0.00156 -0.00156 -0.94144 D121 0.52864 0.00000 0.00000 0.00006 0.00006 0.52869 D122 -0.91204 0.00001 0.00000 0.00024 0.00024 -0.91180 D123 2.21937 0.00000 0.00000 -0.00015 -0.00015 2.21922 D124 3.06369 0.00002 0.00000 0.00041 0.00041 3.06410 D125 -0.08809 0.00000 0.00000 0.00002 0.00002 -0.08807 D126 0.30610 0.00001 0.00000 0.00009 0.00009 0.30619 D127 -2.84568 -0.00001 0.00000 -0.00029 -0.00029 -2.84597 D128 -1.34946 0.00001 0.00000 0.00029 0.00029 -1.34917 D129 1.78195 -0.00001 0.00000 -0.00010 -0.00010 1.78185 D130 -0.90042 0.00001 0.00000 0.00043 0.00043 -0.89999 D131 2.23099 0.00000 0.00000 0.00004 0.00004 2.23103 D132 2.73053 0.00000 0.00000 0.00014 0.00014 2.73067 D133 -1.40739 0.00001 0.00000 0.00033 0.00033 -1.40706 D134 -0.00042 0.00000 0.00000 0.00010 0.00010 -0.00033 D135 2.14484 0.00001 0.00000 0.00029 0.00029 2.14513 D136 2.32723 0.00000 0.00000 0.00007 0.00007 2.32729 D137 -1.81070 0.00001 0.00000 0.00026 0.00026 -1.81044 D138 1.60971 0.00000 0.00000 0.00003 0.00003 1.60975 D139 -2.52821 0.00000 0.00000 0.00022 0.00022 -2.52799 D140 1.75180 0.00000 0.00000 0.00001 0.00001 1.75181 D141 -2.38612 0.00000 0.00000 0.00020 0.00020 -2.38592 D142 -0.11314 0.00001 0.00000 0.00234 0.00234 -0.11080 D143 -2.60172 0.00000 0.00000 0.00013 0.00013 -2.60160 D144 2.48840 0.00000 0.00000 0.00214 0.00214 2.49054 D145 -0.00018 0.00000 0.00000 -0.00008 -0.00008 -0.00026 D146 0.48633 0.00001 0.00000 0.00222 0.00222 0.48855 D147 -2.00225 0.00000 0.00000 0.00001 0.00001 -2.00224 D148 0.93697 0.00001 0.00000 0.00220 0.00220 0.93918 D149 -1.55161 0.00000 0.00000 -0.00001 -0.00001 -1.55162 D150 -1.13210 0.00000 0.00000 -0.00011 -0.00011 -1.13221 D151 -0.14679 0.00000 0.00000 -0.00031 -0.00031 -0.14710 D152 3.00382 0.00001 0.00000 0.00006 0.00006 3.00387 D153 -1.37362 0.00000 0.00000 -0.00012 -0.00012 -1.37375 D154 1.13227 0.00000 0.00000 0.00017 0.00017 1.13243 D155 -3.00359 -0.00001 0.00000 -0.00016 -0.00016 -3.00375 D156 0.14707 0.00000 0.00000 0.00019 0.00019 0.14725 D157 1.37370 0.00000 0.00000 0.00016 0.00016 1.37385 D158 -1.48131 0.00000 0.00000 -0.00009 -0.00009 -1.48140 D159 0.59956 0.00001 0.00000 0.00010 0.00010 0.59966 D160 0.66897 0.00000 0.00000 -0.00014 -0.00014 0.66883 D161 2.74984 0.00000 0.00000 0.00005 0.00005 2.74988 D162 -2.75039 0.00000 0.00000 0.00002 0.00002 -2.75036 D163 -0.66956 0.00000 0.00000 0.00025 0.00025 -0.66931 D164 -0.60011 0.00000 0.00000 -0.00003 -0.00003 -0.60014 D165 1.48072 0.00000 0.00000 0.00020 0.00020 1.48091 D166 0.00001 0.00000 0.00000 0.00008 0.00008 0.00009 D167 -0.80513 0.00000 0.00000 0.00027 0.00027 -0.80486 D168 -1.31435 0.00001 0.00000 0.00035 0.00035 -1.31400 D169 -2.89111 0.00000 0.00000 0.00037 0.00037 -2.89074 D170 0.80535 0.00000 0.00000 -0.00023 -0.00023 0.80512 D171 0.00021 0.00000 0.00000 -0.00005 -0.00005 0.00016 D172 -0.50901 0.00001 0.00000 0.00003 0.00003 -0.50898 D173 -2.08577 0.00000 0.00000 0.00005 0.00005 -2.08572 D174 1.31458 -0.00001 0.00000 -0.00029 -0.00029 1.31429 D175 0.50944 -0.00001 0.00000 -0.00010 -0.00010 0.50933 D176 0.00021 0.00000 0.00000 -0.00002 -0.00002 0.00019 D177 -1.57655 -0.00001 0.00000 0.00000 0.00000 -1.57655 D178 2.89131 0.00000 0.00000 -0.00031 -0.00031 2.89100 D179 2.08617 0.00000 0.00000 -0.00013 -0.00013 2.08604 D180 1.57695 0.00000 0.00000 -0.00005 -0.00005 1.57690 D181 0.00019 0.00000 0.00000 -0.00003 -0.00003 0.00016 D182 0.00075 0.00000 0.00000 -0.00012 -0.00012 0.00063 D183 -0.84399 0.00000 0.00000 -0.00013 -0.00013 -0.84412 D184 -1.15493 0.00000 0.00000 -0.00014 -0.00014 -1.15506 D185 2.06243 -0.00001 0.00000 0.00019 0.00019 2.06262 D186 -2.17507 0.00000 0.00000 0.00021 0.00021 -2.17486 D187 0.84483 0.00000 0.00000 0.00005 0.00005 0.84488 D188 0.00009 0.00000 0.00000 0.00004 0.00004 0.00013 D189 -0.31085 0.00000 0.00000 0.00003 0.00003 -0.31082 D190 2.90651 0.00000 0.00000 0.00035 0.00035 2.90686 D191 -1.33099 0.00000 0.00000 0.00037 0.00037 -1.33062 D192 1.15593 0.00000 0.00000 0.00004 0.00004 1.15597 D193 0.31119 0.00000 0.00000 0.00003 0.00003 0.31122 D194 0.00025 0.00000 0.00000 0.00002 0.00002 0.00027 D195 -3.06557 0.00000 0.00000 0.00034 0.00034 -3.06523 D196 -1.01989 0.00000 0.00000 0.00036 0.00036 -1.01953 D197 -2.06063 0.00000 0.00000 -0.00067 -0.00067 -2.06131 D198 -2.90537 0.00000 0.00000 -0.00069 -0.00069 -2.90606 D199 3.06687 0.00000 0.00000 -0.00070 -0.00070 3.06618 D200 0.00105 0.00000 0.00000 -0.00037 -0.00037 0.00068 D201 2.04673 0.00000 0.00000 -0.00035 -0.00035 2.04638 D202 2.17671 0.00000 0.00000 -0.00055 -0.00055 2.17615 D203 1.33197 0.00000 0.00000 -0.00057 -0.00057 1.33140 D204 1.02103 0.00000 0.00000 -0.00058 -0.00058 1.02046 D205 -2.04479 -0.00001 0.00000 -0.00025 -0.00025 -2.04505 D206 0.00089 0.00000 0.00000 -0.00023 -0.00023 0.00066 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001208 0.001800 YES RMS Displacement 0.000182 0.001200 YES Predicted change in Energy=-2.804044D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.074 -DE/DX = 0.0 ! ! R2 R(1,8) 2.2307 -DE/DX = 0.0 ! ! R3 R(1,9) 2.4614 -DE/DX = 0.0 ! ! R4 R(1,12) 2.7694 -DE/DX = 0.0 ! ! R5 R(1,16) 1.3707 -DE/DX = 0.0 ! ! R6 R(1,18) 1.5176 -DE/DX = 0.0 ! ! R7 R(2,3) 1.074 -DE/DX = 0.0 ! ! R8 R(2,6) 2.2316 -DE/DX = 0.0 ! ! R9 R(2,7) 2.4619 -DE/DX = 0.0 ! ! R10 R(2,11) 2.7703 -DE/DX = 0.0 ! ! R11 R(2,14) 1.3706 -DE/DX = 0.0 ! ! R12 R(2,21) 1.5176 -DE/DX = 0.0 ! ! R13 R(3,6) 2.6146 -DE/DX = 0.0 ! ! R14 R(4,8) 2.6134 -DE/DX = 0.0 ! ! R15 R(5,12) 1.1917 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0651 -DE/DX = 0.0 ! ! R17 R(6,8) 1.3701 -DE/DX = 0.0 ! ! R18 R(6,11) 1.4808 -DE/DX = 0.0 ! ! R19 R(6,14) 2.7744 -DE/DX = 0.0 ! ! R20 R(6,21) 2.7833 -DE/DX = 0.0 ! ! R21 R(6,23) 2.7672 -DE/DX = 0.0 ! ! R22 R(7,21) 2.7215 -DE/DX = 0.0 ! ! R23 R(8,9) 1.0651 -DE/DX = 0.0 ! ! R24 R(8,12) 1.4808 -DE/DX = 0.0 ! ! R25 R(8,16) 2.7739 -DE/DX = 0.0 ! ! R26 R(8,18) 2.783 -DE/DX = 0.0 ! ! R27 R(8,20) 2.7679 -DE/DX = 0.0 ! ! R28 R(9,18) 2.7214 -DE/DX = 0.0 ! ! R29 R(10,11) 1.3941 -DE/DX = 0.0 ! ! R30 R(10,12) 1.3941 -DE/DX = 0.0 ! ! R31 R(11,13) 1.1917 -DE/DX = 0.0 ! ! R32 R(11,14) 2.8458 -DE/DX = 0.0 ! ! R33 R(12,16) 2.8455 -DE/DX = 0.0 ! ! R34 R(14,15) 1.0722 -DE/DX = 0.0 ! ! R35 R(14,16) 1.3963 -DE/DX = -0.0001 ! ! R36 R(16,17) 1.0722 -DE/DX = 0.0 ! ! R37 R(18,19) 1.085 -DE/DX = 0.0 ! ! R38 R(18,20) 1.0816 -DE/DX = 0.0 ! ! R39 R(18,21) 1.5603 -DE/DX = 0.0 ! ! R40 R(21,22) 1.085 -DE/DX = 0.0 ! ! R41 R(21,23) 1.0817 -DE/DX = 0.0 ! ! A1 A(4,1,9) 83.0276 -DE/DX = 0.0 ! ! A2 A(4,1,12) 85.1737 -DE/DX = 0.0 ! ! A3 A(4,1,16) 119.1821 -DE/DX = 0.0 ! ! A4 A(4,1,18) 116.5957 -DE/DX = 0.0 ! ! A5 A(9,1,12) 49.7975 -DE/DX = 0.0 ! ! A6 A(9,1,16) 123.417 -DE/DX = 0.0 ! ! A7 A(12,1,18) 126.0519 -DE/DX = 0.0 ! ! A8 A(16,1,18) 120.1263 -DE/DX = 0.0 ! ! A9 A(3,2,7) 83.051 -DE/DX = 0.0 ! ! A10 A(3,2,11) 85.2165 -DE/DX = 0.0 ! ! A11 A(3,2,14) 119.1796 -DE/DX = 0.0 ! ! A12 A(3,2,21) 116.5896 -DE/DX = 0.0 ! ! A13 A(7,2,11) 49.7868 -DE/DX = 0.0 ! ! A14 A(7,2,14) 123.3976 -DE/DX = 0.0 ! ! A15 A(11,2,21) 126.0197 -DE/DX = 0.0 ! ! A16 A(14,2,21) 120.1374 -DE/DX = 0.0 ! ! A17 A(2,6,8) 107.5931 -DE/DX = 0.0 ! ! A18 A(2,6,23) 49.5925 -DE/DX = 0.0 ! ! A19 A(3,6,7) 75.4851 -DE/DX = 0.0 ! ! A20 A(3,6,8) 131.5388 -DE/DX = 0.0 ! ! A21 A(3,6,11) 84.833 -DE/DX = 0.0 ! ! A22 A(3,6,14) 46.0665 -DE/DX = 0.0 ! ! A23 A(3,6,21) 48.3785 -DE/DX = 0.0 ! ! A24 A(3,6,23) 55.2855 -DE/DX = 0.0 ! ! A25 A(7,6,8) 126.9265 -DE/DX = 0.0 ! ! A26 A(7,6,11) 120.5151 -DE/DX = 0.0 ! ! A27 A(7,6,14) 118.531 -DE/DX = 0.0 ! ! A28 A(7,6,23) 54.1086 -DE/DX = 0.0 ! ! A29 A(8,6,11) 108.1772 -DE/DX = 0.0 ! ! A30 A(8,6,14) 90.257 -DE/DX = 0.0 ! ! A31 A(8,6,21) 91.934 -DE/DX = 0.0 ! ! A32 A(8,6,23) 100.0517 -DE/DX = 0.0 ! ! A33 A(11,6,21) 127.1896 -DE/DX = 0.0 ! ! A34 A(11,6,23) 140.1158 -DE/DX = 0.0 ! ! A35 A(14,6,21) 53.5592 -DE/DX = 0.0 ! ! A36 A(14,6,23) 74.8302 -DE/DX = 0.0 ! ! A37 A(1,8,6) 107.6393 -DE/DX = 0.0 ! ! A38 A(1,8,20) 49.5883 -DE/DX = 0.0 ! ! A39 A(4,8,6) 131.5978 -DE/DX = 0.0 ! ! A40 A(4,8,9) 75.4933 -DE/DX = 0.0 ! ! A41 A(4,8,12) 84.8107 -DE/DX = 0.0 ! ! A42 A(4,8,16) 46.0824 -DE/DX = 0.0 ! ! A43 A(4,8,18) 48.3934 -DE/DX = 0.0 ! ! A44 A(4,8,20) 55.2858 -DE/DX = 0.0 ! ! A45 A(6,8,9) 126.9246 -DE/DX = 0.0 ! ! A46 A(6,8,12) 108.1743 -DE/DX = 0.0 ! ! A47 A(6,8,16) 90.2851 -DE/DX = 0.0 ! ! A48 A(6,8,18) 91.9827 -DE/DX = 0.0 ! ! A49 A(6,8,20) 100.1048 -DE/DX = 0.0 ! ! A50 A(9,8,12) 120.4964 -DE/DX = 0.0 ! ! A51 A(9,8,16) 118.5491 -DE/DX = 0.0 ! ! A52 A(9,8,20) 54.1099 -DE/DX = 0.0 ! ! A53 A(12,8,18) 127.1889 -DE/DX = 0.0 ! ! A54 A(12,8,20) 140.0936 -DE/DX = 0.0 ! ! A55 A(16,8,18) 53.5654 -DE/DX = 0.0 ! ! A56 A(16,8,20) 74.8322 -DE/DX = 0.0 ! ! A57 A(11,10,12) 110.7153 -DE/DX = 0.0 ! ! A58 A(2,11,10) 111.5054 -DE/DX = 0.0 ! ! A59 A(2,11,13) 103.326 -DE/DX = 0.0 ! ! A60 A(6,11,10) 106.1113 -DE/DX = 0.0 ! ! A61 A(6,11,13) 131.3622 -DE/DX = 0.0 ! ! A62 A(10,11,13) 122.524 -DE/DX = 0.0 ! ! A63 A(10,11,14) 86.7599 -DE/DX = 0.0 ! ! A64 A(13,11,14) 107.8851 -DE/DX = 0.0 ! ! A65 A(1,12,5) 103.3257 -DE/DX = 0.0 ! ! A66 A(1,12,10) 111.5086 -DE/DX = 0.0 ! ! A67 A(5,12,8) 131.3615 -DE/DX = 0.0 ! ! A68 A(5,12,10) 122.5246 -DE/DX = 0.0 ! ! A69 A(5,12,16) 107.8964 -DE/DX = 0.0 ! ! A70 A(8,12,10) 106.1114 -DE/DX = 0.0 ! ! A71 A(10,12,16) 86.7528 -DE/DX = 0.0 ! ! A72 A(2,14,15) 120.0373 -DE/DX = 0.0 ! ! A73 A(2,14,16) 118.8874 -DE/DX = 0.0 ! ! A74 A(6,14,15) 115.5452 -DE/DX = 0.0 ! ! A75 A(6,14,16) 89.7228 -DE/DX = 0.0 ! ! A76 A(11,14,15) 85.8481 -DE/DX = 0.0 ! ! A77 A(11,14,16) 99.0586 -DE/DX = 0.0 ! ! A78 A(15,14,16) 119.4906 -DE/DX = 0.0 ! ! A79 A(1,16,14) 118.8838 -DE/DX = 0.0 ! ! A80 A(1,16,17) 120.0388 -DE/DX = 0.0 ! ! A81 A(8,16,14) 89.7351 -DE/DX = 0.0 ! ! A82 A(8,16,17) 115.5395 -DE/DX = 0.0 ! ! A83 A(12,16,14) 99.0895 -DE/DX = 0.0 ! ! A84 A(12,16,17) 85.8342 -DE/DX = 0.0 ! ! A85 A(14,16,17) 119.4904 -DE/DX = 0.0 ! ! A86 A(1,18,19) 106.8227 -DE/DX = 0.0 ! ! A87 A(1,18,20) 110.6674 -DE/DX = 0.0 ! ! A88 A(1,18,21) 112.472 -DE/DX = 0.0 ! ! A89 A(8,18,19) 158.6165 -DE/DX = 0.0 ! ! A90 A(8,18,21) 88.031 -DE/DX = 0.0 ! ! A91 A(9,18,19) 149.4247 -DE/DX = 0.0 ! ! A92 A(9,18,20) 56.6481 -DE/DX = 0.0 ! ! A93 A(9,18,21) 101.5318 -DE/DX = 0.0 ! ! A94 A(19,18,20) 106.7646 -DE/DX = 0.0 ! ! A95 A(19,18,21) 108.7486 -DE/DX = 0.0 ! ! A96 A(20,18,21) 111.0903 -DE/DX = 0.0 ! ! A97 A(2,21,18) 112.475 -DE/DX = 0.0 ! ! A98 A(2,21,22) 106.8338 -DE/DX = 0.0 ! ! A99 A(2,21,23) 110.6613 -DE/DX = 0.0 ! ! A100 A(6,21,18) 88.0522 -DE/DX = 0.0 ! ! A101 A(6,21,22) 158.6311 -DE/DX = 0.0 ! ! A102 A(7,21,18) 101.5623 -DE/DX = 0.0 ! ! A103 A(7,21,22) 149.386 -DE/DX = 0.0 ! ! A104 A(7,21,23) 56.6047 -DE/DX = 0.0 ! ! A105 A(18,21,22) 108.7509 -DE/DX = 0.0 ! ! A106 A(18,21,23) 111.0873 -DE/DX = 0.0 ! ! A107 A(22,21,23) 106.7574 -DE/DX = 0.0 ! ! D1 D(4,1,12,5) 17.9053 -DE/DX = 0.0 ! ! D2 D(4,1,12,10) 151.3173 -DE/DX = 0.0 ! ! D3 D(9,1,12,5) 102.8485 -DE/DX = 0.0 ! ! D4 D(9,1,12,10) -123.7396 -DE/DX = 0.0 ! ! D5 D(18,1,12,5) 137.5257 -DE/DX = 0.0 ! ! D6 D(18,1,12,10) -89.0624 -DE/DX = 0.0 ! ! D7 D(4,1,16,14) -169.0956 -DE/DX = 0.0 ! ! D8 D(4,1,16,17) -3.5269 -DE/DX = 0.0 ! ! D9 D(9,1,16,14) -67.4472 -DE/DX = 0.0 ! ! D10 D(9,1,16,17) 98.1214 -DE/DX = 0.0 ! ! D11 D(18,1,16,14) 34.4221 -DE/DX = 0.0 ! ! D12 D(18,1,16,17) -160.0092 -DE/DX = 0.0 ! ! D13 D(4,1,18,19) -70.2425 -DE/DX = 0.0 ! ! D14 D(4,1,18,20) 45.6137 -DE/DX = 0.0 ! ! D15 D(4,1,18,21) 170.5192 -DE/DX = 0.0 ! ! D16 D(12,1,18,19) -174.6059 -DE/DX = 0.0 ! ! D17 D(12,1,18,20) -58.7497 -DE/DX = 0.0 ! ! D18 D(12,1,18,21) 66.1558 -DE/DX = 0.0 ! ! D19 D(16,1,18,19) 86.8272 -DE/DX = 0.0 ! ! D20 D(16,1,18,20) -157.3166 -DE/DX = 0.0 ! ! D21 D(16,1,18,21) -32.4111 -DE/DX = 0.0 ! ! D22 D(3,2,11,10) -151.3273 -DE/DX = 0.0 ! ! D23 D(3,2,11,13) -17.9181 -DE/DX = 0.0 ! ! D24 D(7,2,11,10) 123.7348 -DE/DX = 0.0 ! ! D25 D(7,2,11,13) -102.856 -DE/DX = 0.0 ! ! D26 D(21,2,11,10) 89.0366 -DE/DX = 0.0 ! ! D27 D(21,2,11,13) -137.5542 -DE/DX = 0.0 ! ! D28 D(3,2,14,15) 3.5328 -DE/DX = 0.0 ! ! D29 D(3,2,14,16) 169.1119 -DE/DX = 0.0 ! ! D30 D(7,2,14,15) -98.1324 -DE/DX = 0.0 ! ! D31 D(7,2,14,16) 67.4467 -DE/DX = 0.0 ! ! D32 D(21,2,14,15) 160.0205 -DE/DX = 0.0 ! ! D33 D(21,2,14,16) -34.4004 -DE/DX = 0.0 ! ! D34 D(3,2,21,18) -170.5817 -DE/DX = 0.0 ! ! D35 D(3,2,21,22) 70.1682 -DE/DX = 0.0 ! ! D36 D(3,2,21,23) -45.6826 -DE/DX = 0.0 ! ! D37 D(11,2,21,18) -66.1855 -DE/DX = 0.0 ! ! D38 D(11,2,21,22) 174.5644 -DE/DX = 0.0 ! ! D39 D(11,2,21,23) 58.7136 -DE/DX = 0.0 ! ! D40 D(14,2,21,18) 32.3426 -DE/DX = 0.0 ! ! D41 D(14,2,21,22) -86.9075 -DE/DX = 0.0 ! ! D42 D(14,2,21,23) 157.2418 -DE/DX = 0.0 ! ! D43 D(21,6,7,2) -30.2885 -DE/DX = 0.0 ! ! D44 D(2,6,8,1) 0.0155 -DE/DX = 0.0 ! ! D45 D(2,6,8,4) 1.4103 -DE/DX = 0.0 ! ! D46 D(2,6,8,9) -102.9578 -DE/DX = 0.0 ! ! D47 D(2,6,8,12) 100.858 -DE/DX = 0.0 ! ! D48 D(2,6,8,16) 24.0242 -DE/DX = 0.0 ! ! D49 D(2,6,8,18) -29.5276 -DE/DX = 0.0 ! ! D50 D(2,6,8,20) -50.6156 -DE/DX = 0.0 ! ! D51 D(3,6,8,1) -1.3621 -DE/DX = 0.0 ! ! D52 D(3,6,8,4) 0.0326 -DE/DX = 0.0 ! ! D53 D(3,6,8,9) -104.3354 -DE/DX = 0.0 ! ! D54 D(3,6,8,12) 99.4804 -DE/DX = 0.0 ! ! D55 D(3,6,8,16) 22.6466 -DE/DX = 0.0 ! ! D56 D(3,6,8,18) -30.9052 -DE/DX = 0.0 ! ! D57 D(3,6,8,20) -51.9932 -DE/DX = 0.0 ! ! D58 D(7,6,8,1) 102.9352 -DE/DX = 0.0 ! ! D59 D(7,6,8,4) 104.33 -DE/DX = 0.0 ! ! D60 D(7,6,8,9) -0.0381 -DE/DX = 0.0 ! ! D61 D(7,6,8,12) -156.2223 -DE/DX = 0.0 ! ! D62 D(7,6,8,16) 126.9439 -DE/DX = 0.0 ! ! D63 D(7,6,8,18) 73.3921 -DE/DX = 0.0 ! ! D64 D(7,6,8,20) 52.3041 -DE/DX = 0.0 ! ! D65 D(11,6,8,1) -100.8159 -DE/DX = 0.0 ! ! D66 D(11,6,8,4) -99.4212 -DE/DX = 0.0 ! ! D67 D(11,6,8,9) 156.2107 -DE/DX = 0.0 ! ! D68 D(11,6,8,12) 0.0266 -DE/DX = 0.0 ! ! D69 D(11,6,8,16) -76.8072 -DE/DX = 0.0 ! ! D70 D(11,6,8,18) -130.3591 -DE/DX = 0.0 ! ! D71 D(11,6,8,20) -151.4471 -DE/DX = 0.0 ! ! D72 D(14,6,8,1) -23.9965 -DE/DX = 0.0 ! ! D73 D(14,6,8,4) -22.6017 -DE/DX = 0.0 ! ! D74 D(14,6,8,9) -126.9698 -DE/DX = 0.0 ! ! D75 D(14,6,8,12) 76.846 -DE/DX = 0.0 ! ! D76 D(14,6,8,16) 0.0122 -DE/DX = 0.0 ! ! D77 D(14,6,8,18) -53.5396 -DE/DX = 0.0 ! ! D78 D(14,6,8,20) -74.6276 -DE/DX = 0.0 ! ! D79 D(21,6,8,1) 29.549 -DE/DX = 0.0 ! ! D80 D(21,6,8,4) 30.9437 -DE/DX = 0.0 ! ! D81 D(21,6,8,9) -73.4243 -DE/DX = 0.0 ! ! D82 D(21,6,8,12) 130.3915 -DE/DX = 0.0 ! ! D83 D(21,6,8,16) 53.5577 -DE/DX = 0.0 ! ! D84 D(21,6,8,18) 0.0058 -DE/DX = 0.0 ! ! D85 D(21,6,8,20) -21.0821 -DE/DX = 0.0 ! ! D86 D(23,6,8,1) 50.6385 -DE/DX = 0.0 ! ! D87 D(23,6,8,4) 52.0332 -DE/DX = 0.0 ! ! D88 D(23,6,8,9) -52.3348 -DE/DX = 0.0 ! ! D89 D(23,6,8,12) 151.481 -DE/DX = 0.0 ! ! D90 D(23,6,8,16) 74.6472 -DE/DX = 0.0 ! ! D91 D(23,6,8,18) 21.0954 -DE/DX = 0.0 ! ! D92 D(23,6,8,20) 0.0074 -DE/DX = 0.0 ! ! D93 D(3,6,11,10) -127.1498 -DE/DX = 0.0 ! ! D94 D(3,6,11,13) 52.2696 -DE/DX = 0.0 ! ! D95 D(7,6,11,10) 163.0571 -DE/DX = 0.0 ! ! D96 D(7,6,11,13) -17.5235 -DE/DX = 0.0 ! ! D97 D(8,6,11,10) 5.0034 -DE/DX = 0.0 ! ! D98 D(8,6,11,13) -175.5772 -DE/DX = 0.0 ! ! D99 D(21,6,11,10) -102.0775 -DE/DX = 0.0 ! ! D100 D(21,6,11,13) 77.3419 -DE/DX = 0.0 ! ! D101 D(23,6,11,10) -127.7931 -DE/DX = 0.0 ! ! D102 D(23,6,11,13) 51.6263 -DE/DX = 0.0 ! ! D103 D(3,6,14,15) 80.6449 -DE/DX = 0.0 ! ! D104 D(3,6,14,16) -156.4458 -DE/DX = 0.0 ! ! D105 D(7,6,14,15) 103.7299 -DE/DX = 0.0 ! ! D106 D(7,6,14,16) -133.3607 -DE/DX = 0.0 ! ! D107 D(8,6,14,15) -122.9337 -DE/DX = 0.0 ! ! D108 D(8,6,14,16) -0.0243 -DE/DX = 0.0 ! ! D109 D(21,6,14,15) 144.8518 -DE/DX = 0.0 ! ! D110 D(21,6,14,16) -92.2388 -DE/DX = 0.0 ! ! D111 D(23,6,14,15) 136.7185 -DE/DX = 0.0 ! ! D112 D(23,6,14,16) -100.3722 -DE/DX = 0.0 ! ! D113 D(3,6,21,18) 149.0345 -DE/DX = 0.0 ! ! D114 D(3,6,21,22) 6.3025 -DE/DX = 0.0 ! ! D115 D(8,6,21,18) -0.0104 -DE/DX = 0.0 ! ! D116 D(8,6,21,22) -142.7425 -DE/DX = 0.0 ! ! D117 D(11,6,21,18) 114.6624 -DE/DX = 0.0 ! ! D118 D(11,6,21,22) -28.0696 -DE/DX = 0.0 ! ! D119 D(14,6,21,18) 88.8805 -DE/DX = 0.0 ! ! D120 D(14,6,21,22) -53.8515 -DE/DX = 0.0 ! ! D121 D(18,8,9,1) 30.2886 -DE/DX = 0.0 ! ! D122 D(4,8,12,5) -52.2558 -DE/DX = 0.0 ! ! D123 D(4,8,12,10) 127.1606 -DE/DX = 0.0 ! ! D124 D(6,8,12,5) 175.5367 -DE/DX = 0.0 ! ! D125 D(6,8,12,10) -5.047 -DE/DX = 0.0 ! ! D126 D(9,8,12,5) 17.5383 -DE/DX = 0.0 ! ! D127 D(9,8,12,10) -163.0454 -DE/DX = 0.0 ! ! D128 D(18,8,12,5) -77.3182 -DE/DX = 0.0 ! ! D129 D(18,8,12,10) 102.0981 -DE/DX = 0.0 ! ! D130 D(20,8,12,5) -51.59 -DE/DX = 0.0 ! ! D131 D(20,8,12,10) 127.8263 -DE/DX = 0.0 ! ! D132 D(4,8,16,14) 156.448 -DE/DX = 0.0 ! ! D133 D(4,8,16,17) -80.6377 -DE/DX = 0.0 ! ! D134 D(6,8,16,14) -0.0243 -DE/DX = 0.0 ! ! D135 D(6,8,16,17) 122.89 -DE/DX = 0.0 ! ! D136 D(9,8,16,14) 133.3403 -DE/DX = 0.0 ! ! D137 D(9,8,16,17) -103.7453 -DE/DX = 0.0 ! ! D138 D(18,8,16,14) 92.2298 -DE/DX = 0.0 ! ! D139 D(18,8,16,17) -144.8559 -DE/DX = 0.0 ! ! D140 D(20,8,16,14) 100.3708 -DE/DX = 0.0 ! ! D141 D(20,8,16,17) -136.7149 -DE/DX = 0.0 ! ! D142 D(4,8,18,19) -6.4825 -DE/DX = 0.0 ! ! D143 D(4,8,18,21) -149.0678 -DE/DX = 0.0 ! ! D144 D(6,8,18,19) 142.5749 -DE/DX = 0.0 ! ! D145 D(6,8,18,21) -0.0104 -DE/DX = 0.0 ! ! D146 D(12,8,18,19) 27.8647 -DE/DX = 0.0 ! ! D147 D(12,8,18,21) -114.7206 -DE/DX = 0.0 ! ! D148 D(16,8,18,19) 53.6846 -DE/DX = 0.0 ! ! D149 D(16,8,18,21) -88.9007 -DE/DX = 0.0 ! ! D150 D(12,10,11,2) -64.8645 -DE/DX = 0.0 ! ! D151 D(12,10,11,6) -8.4107 -DE/DX = 0.0 ! ! D152 D(12,10,11,13) 172.1061 -DE/DX = 0.0 ! ! D153 D(12,10,11,14) -78.7029 -DE/DX = 0.0 ! ! D154 D(11,10,12,1) 64.8742 -DE/DX = 0.0 ! ! D155 D(11,10,12,5) -172.0932 -DE/DX = 0.0 ! ! D156 D(11,10,12,8) 8.4264 -DE/DX = 0.0 ! ! D157 D(11,10,12,16) 78.7069 -DE/DX = 0.0 ! ! D158 D(10,11,14,15) -84.8726 -DE/DX = 0.0 ! ! D159 D(10,11,14,16) 34.3522 -DE/DX = 0.0 ! ! D160 D(13,11,14,15) 38.3293 -DE/DX = 0.0 ! ! D161 D(13,11,14,16) 157.5541 -DE/DX = 0.0 ! ! D162 D(5,12,16,14) -157.5855 -DE/DX = 0.0 ! ! D163 D(5,12,16,17) -38.3628 -DE/DX = 0.0 ! ! D164 D(10,12,16,14) -34.3839 -DE/DX = 0.0 ! ! D165 D(10,12,16,17) 84.8388 -DE/DX = 0.0 ! ! D166 D(2,14,16,1) 0.0008 -DE/DX = 0.0 ! ! D167 D(2,14,16,8) -46.1304 -DE/DX = 0.0 ! ! D168 D(2,14,16,12) -75.3067 -DE/DX = 0.0 ! ! D169 D(2,14,16,17) -165.6483 -DE/DX = 0.0 ! ! D170 D(6,14,16,1) 46.1432 -DE/DX = 0.0 ! ! D171 D(6,14,16,8) 0.012 -DE/DX = 0.0 ! ! D172 D(6,14,16,12) -29.1643 -DE/DX = 0.0 ! ! D173 D(6,14,16,17) -119.5059 -DE/DX = 0.0 ! ! D174 D(11,14,16,1) 75.3198 -DE/DX = 0.0 ! ! D175 D(11,14,16,8) 29.1886 -DE/DX = 0.0 ! ! D176 D(11,14,16,12) 0.0123 -DE/DX = 0.0 ! ! D177 D(11,14,16,17) -90.3294 -DE/DX = 0.0 ! ! D178 D(15,14,16,1) 165.6601 -DE/DX = 0.0 ! ! D179 D(15,14,16,8) 119.5288 -DE/DX = 0.0 ! ! D180 D(15,14,16,12) 90.3525 -DE/DX = 0.0 ! ! D181 D(15,14,16,17) 0.0109 -DE/DX = 0.0 ! ! D182 D(1,18,21,2) 0.043 -DE/DX = 0.0 ! ! D183 D(1,18,21,6) -48.357 -DE/DX = 0.0 ! ! D184 D(1,18,21,7) -66.1725 -DE/DX = 0.0 ! ! D185 D(1,18,21,22) 118.1687 -DE/DX = 0.0 ! ! D186 D(1,18,21,23) -124.6223 -DE/DX = 0.0 ! ! D187 D(8,18,21,2) 48.4051 -DE/DX = 0.0 ! ! D188 D(8,18,21,6) 0.0051 -DE/DX = 0.0 ! ! D189 D(8,18,21,7) -17.8103 -DE/DX = 0.0 ! ! D190 D(8,18,21,22) 166.5308 -DE/DX = 0.0 ! ! D191 D(8,18,21,23) -76.2601 -DE/DX = 0.0 ! ! D192 D(9,18,21,2) 66.23 -DE/DX = 0.0 ! ! D193 D(9,18,21,6) 17.8299 -DE/DX = 0.0 ! ! D194 D(9,18,21,7) 0.0145 -DE/DX = 0.0 ! ! D195 D(9,18,21,22) -175.6444 -DE/DX = 0.0 ! ! D196 D(9,18,21,23) -58.4353 -DE/DX = 0.0 ! ! D197 D(19,18,21,2) -118.0656 -DE/DX = 0.0 ! ! D198 D(19,18,21,6) -166.4656 -DE/DX = 0.0 ! ! D199 D(19,18,21,7) 175.719 -DE/DX = 0.0 ! ! D200 D(19,18,21,22) 0.0601 -DE/DX = 0.0 ! ! D201 D(19,18,21,23) 117.2691 -DE/DX = 0.0 ! ! D202 D(20,18,21,2) 124.7163 -DE/DX = 0.0 ! ! D203 D(20,18,21,6) 76.3163 -DE/DX = 0.0 ! ! D204 D(20,18,21,7) 58.5008 -DE/DX = 0.0 ! ! D205 D(20,18,21,22) -117.158 -DE/DX = 0.0 ! ! D206 D(20,18,21,23) 0.051 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015090 0.007242 -0.004559 2 6 0 -0.015411 0.007407 2.716003 3 1 0 0.162064 0.003358 3.775254 4 1 0 0.162910 0.003007 -1.063726 5 8 0 2.951739 1.024429 -0.884734 6 6 0 2.021157 -0.606092 2.040707 7 1 0 1.964400 -1.455524 2.680712 8 6 0 2.020579 -0.606255 0.670623 9 1 0 1.963844 -1.455912 0.030885 10 8 0 2.932001 1.389484 1.355048 11 6 0 2.672983 0.640863 2.502229 12 6 0 2.672609 0.640317 0.208320 13 8 0 2.952272 1.025609 3.595020 14 6 0 -0.079922 1.205738 2.053820 15 1 0 0.102173 2.121079 2.581636 16 6 0 -0.079751 1.205697 0.657489 17 1 0 0.102647 2.120967 0.129673 18 6 0 -0.692075 -1.220936 0.575552 19 1 0 -1.719483 -1.207243 0.227054 20 1 0 -0.242553 -2.124382 0.186136 21 6 0 -0.691717 -1.221109 2.135860 22 1 0 -1.718955 -1.208571 2.484868 23 1 0 -0.241196 -2.124278 2.524825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.720562 0.000000 3 H 3.783964 1.074023 0.000000 4 H 1.074028 3.783936 4.838980 0.000000 5 O 3.257523 4.775314 5.526334 2.975384 0.000000 6 C 2.950524 2.231595 2.614634 3.669003 3.476030 7 H 3.642628 2.461923 2.564132 4.403804 4.453921 8 C 2.230739 2.950494 3.669393 2.613446 2.438304 9 H 2.461353 3.642611 4.404110 2.563198 2.822479 10 O 3.527672 3.528395 3.930814 3.929459 2.269422 11 C 3.729772 2.770276 2.886472 4.407195 3.419992 12 C 2.769445 3.730215 4.408126 2.884935 1.191731 13 O 4.774859 3.258305 2.977036 5.525411 4.479754 14 C 2.382755 1.370637 2.113672 3.350317 4.225984 15 H 3.342224 2.121200 2.431676 4.216466 4.619349 16 C 1.370688 2.382755 3.350307 2.113748 3.406059 17 H 2.121253 3.342181 4.216403 2.431787 3.216946 18 C 1.517648 2.558951 3.530799 2.217266 4.522331 19 H 2.105605 3.251785 4.194699 2.583452 5.294974 20 H 2.152191 3.316075 4.191989 2.500468 4.611429 21 C 2.558918 1.517633 2.217178 3.530750 5.238435 22 H 3.252477 2.105728 2.583041 4.195457 6.177046 23 H 3.315461 2.152117 2.500605 4.191221 5.633319 6 7 8 9 10 6 C 0.000000 7 H 1.065065 0.000000 8 C 1.370084 2.182858 0.000000 9 H 2.182856 2.649826 1.065082 0.000000 10 O 2.298279 3.284465 2.298282 3.284359 0.000000 11 C 1.480803 2.220087 2.309917 3.317663 1.394113 12 C 2.309885 3.317655 1.480814 2.219912 1.394102 13 O 2.438301 2.822742 3.476079 4.453986 2.269426 14 C 2.774424 3.413877 3.099783 3.918370 3.097374 15 H 3.378248 4.033583 3.843254 4.771479 3.169806 16 C 3.099949 3.918428 2.773937 3.413661 3.096936 17 H 3.843120 4.771290 3.377695 4.033346 3.168888 18 C 3.144254 3.397585 2.783049 2.721356 4.533853 19 H 4.200370 4.433178 3.813922 3.696920 5.445334 20 H 3.296820 3.397193 2.767888 2.310659 4.877643 21 C 2.783341 2.721539 3.143488 3.396772 4.533894 22 H 3.814276 3.696816 4.199808 4.432406 5.445896 23 H 2.767219 2.310018 3.295160 3.395386 4.876892 11 12 13 14 15 11 C 0.000000 12 C 2.293910 0.000000 13 O 1.191731 3.420000 0.000000 14 C 2.845811 3.361844 3.406163 0.000000 15 H 2.967559 3.799003 3.217152 1.072193 0.000000 16 C 3.361495 2.845504 4.225480 1.396331 2.138542 17 H 3.798205 2.967021 4.618311 2.138531 2.451963 18 C 4.301394 3.862670 5.238837 2.906673 3.977972 19 H 5.280689 4.764903 6.176902 3.442050 4.465447 20 H 4.638020 4.017739 5.634700 3.821570 4.886839 21 C 3.862949 4.301048 4.522781 2.504118 3.463986 22 H 4.765484 5.280805 5.295693 2.949766 3.796372 23 H 4.017332 4.636749 4.611436 3.367025 4.259599 16 17 18 19 20 16 C 0.000000 17 H 1.072183 0.000000 18 C 2.504037 3.463914 0.000000 19 H 2.948945 3.795605 1.084991 0.000000 20 H 3.367211 4.259735 1.081633 1.739006 0.000000 21 C 2.906798 3.978099 1.560308 2.167956 2.195239 22 H 3.443109 4.466654 2.167977 2.257814 2.881431 23 H 3.821223 4.886418 2.195218 2.882019 2.338689 21 22 23 21 C 0.000000 22 H 1.084980 0.000000 23 H 1.081655 1.738933 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.253243 1.360181 0.315743 2 6 0 -1.253875 -1.360382 0.315521 3 1 0 -1.094186 -2.419642 0.238109 4 1 0 -1.092834 2.419338 0.238338 5 8 0 1.868537 2.239943 0.012483 6 6 0 0.345594 -0.685065 -1.086499 7 1 0 -0.058091 -1.324870 -1.836200 8 6 0 0.345206 0.685019 -1.086153 9 1 0 -0.058359 1.324957 -1.835830 10 8 0 2.001483 0.000078 0.352494 11 6 0 1.455405 -1.146915 -0.221751 12 6 0 1.455183 1.146995 -0.221665 13 8 0 1.868837 -2.239811 0.012503 14 6 0 -0.816004 -0.698472 1.433013 15 1 0 -0.271113 -1.226511 2.190553 16 6 0 -0.815655 0.697859 1.433165 17 1 0 -0.270360 1.225452 2.190711 18 6 0 -2.378328 0.780394 -0.521686 19 1 0 -3.307682 1.128950 -0.083489 20 1 0 -2.343456 1.169993 -1.530114 21 6 0 -2.378309 -0.779913 -0.522282 22 1 0 -3.308091 -1.128863 -0.085336 23 1 0 -2.342529 -1.168696 -1.531016 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2367696 0.8952528 0.6726243 ********************************************************************** 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 -- -20.52168 -20.46630 -20.46585 -11.35041 -11.34947 Alpha occ. eigenvalues -- -11.22470 -11.22390 -11.22310 -11.22286 -11.20312 Alpha occ. eigenvalues -- -11.20277 -11.19489 -11.19450 -1.50188 -1.43501 Alpha occ. eigenvalues -- -1.38485 -1.18286 -1.11700 -1.05033 -1.04821 Alpha occ. eigenvalues -- -0.94032 -0.88085 -0.85105 -0.83642 -0.79765 Alpha occ. eigenvalues -- -0.73420 -0.69779 -0.69367 -0.68647 -0.65460 Alpha occ. eigenvalues -- -0.65387 -0.63350 -0.61810 -0.61791 -0.60775 Alpha occ. eigenvalues -- -0.57944 -0.57132 -0.55916 -0.53483 -0.51223 Alpha occ. eigenvalues -- -0.50146 -0.48343 -0.46607 -0.45950 -0.43658 Alpha occ. eigenvalues -- -0.36230 -0.32444 Alpha virt. eigenvalues -- 0.07344 0.09473 0.18746 0.22036 0.23631 Alpha virt. eigenvalues -- 0.26846 0.27715 0.28225 0.31406 0.32331 Alpha virt. eigenvalues -- 0.32819 0.32984 0.36296 0.36590 0.36873 Alpha virt. eigenvalues -- 0.38867 0.41153 0.41322 0.42252 0.45856 Alpha virt. eigenvalues -- 0.47894 0.48373 0.56225 0.57576 0.64968 Alpha virt. eigenvalues -- 0.66605 0.68656 0.70559 0.84604 0.86101 Alpha virt. eigenvalues -- 0.87251 0.92492 0.93685 0.94051 0.96636 Alpha virt. eigenvalues -- 0.96721 0.99871 1.00622 1.02605 1.03190 Alpha virt. eigenvalues -- 1.05227 1.09015 1.09031 1.10979 1.13461 Alpha virt. eigenvalues -- 1.15769 1.16324 1.17340 1.20265 1.23274 Alpha virt. eigenvalues -- 1.27402 1.27404 1.27712 1.29184 1.30513 Alpha virt. eigenvalues -- 1.31569 1.34020 1.35599 1.36659 1.38071 Alpha virt. eigenvalues -- 1.39623 1.41431 1.45449 1.49116 1.52606 Alpha virt. eigenvalues -- 1.59561 1.62059 1.69665 1.73412 1.77611 Alpha virt. eigenvalues -- 1.83157 1.87385 1.91082 1.91427 1.94467 Alpha virt. eigenvalues -- 1.94529 1.99510 2.03821 2.04697 2.09452 Alpha virt. eigenvalues -- 2.14135 2.16337 2.42476 2.46602 2.52213 Alpha virt. eigenvalues -- 2.61821 3.24402 3.57073 3.76562 3.94615 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.483652 -0.041086 0.000053 0.395522 -0.001873 -0.020841 2 C -0.041086 5.483065 0.395549 0.000053 0.000004 0.047364 3 H 0.000053 0.395549 0.412493 0.000001 0.000000 -0.011911 4 H 0.395522 0.000053 0.000001 0.412466 0.002110 0.000593 5 O -0.001873 0.000004 0.000000 0.002110 8.142061 0.003745 6 C -0.020841 0.047364 -0.011911 0.000593 0.003745 6.011018 7 H 0.000750 -0.008997 -0.000102 -0.000007 -0.000002 0.388089 8 C 0.047299 -0.020815 0.000591 -0.011960 -0.083309 0.177626 9 H -0.009027 0.000751 -0.000007 -0.000103 -0.000964 -0.024416 10 O -0.001010 -0.001005 0.000036 0.000036 -0.045243 -0.106662 11 C 0.001847 -0.016338 0.001451 -0.000045 -0.001264 0.140873 12 C -0.016407 0.001844 -0.000045 0.001458 0.576664 -0.071521 13 O 0.000004 -0.001869 0.002096 0.000000 -0.000001 -0.083315 14 C -0.108442 0.439898 -0.037546 0.003348 0.000120 -0.016647 15 H 0.002504 -0.035674 -0.001860 -0.000031 0.000000 0.000985 16 C 0.439851 -0.108432 0.003346 -0.037537 -0.001964 -0.030437 17 H -0.035672 0.002504 -0.000031 -0.001859 0.000298 -0.000164 18 C 0.266934 -0.061982 0.002133 -0.031471 0.000014 -0.005415 19 H -0.051915 0.003456 -0.000017 -0.001020 0.000000 0.000032 20 H -0.045969 0.002991 -0.000045 -0.000994 0.000001 0.001093 21 C -0.061987 0.266952 -0.031489 0.002134 0.000000 -0.031794 22 H 0.003457 -0.051884 -0.001020 -0.000017 0.000000 0.001579 23 H 0.002990 -0.045988 -0.000993 -0.000045 0.000000 -0.003334 7 8 9 10 11 12 1 C 0.000750 0.047299 -0.009027 -0.001010 0.001847 -0.016407 2 C -0.008997 -0.020815 0.000751 -0.001005 -0.016338 0.001844 3 H -0.000102 0.000591 -0.000007 0.000036 0.001451 -0.000045 4 H -0.000007 -0.011960 -0.000103 0.000036 -0.000045 0.001458 5 O -0.000002 -0.083309 -0.000964 -0.045243 -0.001264 0.576664 6 C 0.388089 0.177626 -0.024416 -0.106662 0.140873 -0.071521 7 H 0.374421 -0.024428 -0.000081 0.001387 -0.022224 0.002094 8 C -0.024428 6.011256 0.388065 -0.106665 -0.071532 0.140819 9 H -0.000081 0.388065 0.374455 0.001388 0.002093 -0.022243 10 O 0.001387 -0.106665 0.001388 8.630682 0.189855 0.189857 11 C -0.022224 -0.071532 0.002093 0.189855 4.384373 -0.082750 12 C 0.002094 0.140819 -0.022243 0.189857 -0.082750 4.384516 13 O -0.000968 0.003746 -0.000002 -0.045241 0.576676 -0.001264 14 C 0.000214 -0.030425 0.000049 0.002784 -0.022042 0.002652 15 H -0.000006 -0.000164 0.000000 -0.000210 0.000663 0.000058 16 C 0.000049 -0.016710 0.000215 0.002799 0.002648 -0.022069 17 H 0.000000 0.000987 -0.000006 -0.000210 0.000058 0.000664 18 C -0.000224 -0.031821 -0.001195 -0.000012 -0.000004 0.000392 19 H 0.000008 0.001581 0.000018 0.000000 0.000002 -0.000021 20 H -0.000144 -0.003320 0.002397 0.000000 0.000000 0.000054 21 C -0.001190 -0.005438 -0.000225 -0.000012 0.000390 -0.000004 22 H 0.000018 0.000032 0.000008 0.000000 -0.000021 0.000002 23 H 0.002398 0.001097 -0.000144 0.000000 0.000054 0.000000 13 14 15 16 17 18 1 C 0.000004 -0.108442 0.002504 0.439851 -0.035672 0.266934 2 C -0.001869 0.439898 -0.035674 -0.108432 0.002504 -0.061982 3 H 0.002096 -0.037546 -0.001860 0.003346 -0.000031 0.002133 4 H 0.000000 0.003348 -0.000031 -0.037537 -0.001859 -0.031471 5 O -0.000001 0.000120 0.000000 -0.001964 0.000298 0.000014 6 C -0.083315 -0.016647 0.000985 -0.030437 -0.000164 -0.005415 7 H -0.000968 0.000214 -0.000006 0.000049 0.000000 -0.000224 8 C 0.003746 -0.030425 -0.000164 -0.016710 0.000987 -0.031821 9 H -0.000002 0.000049 0.000000 0.000215 -0.000006 -0.001195 10 O -0.045241 0.002784 -0.000210 0.002799 -0.000210 -0.000012 11 C 0.576676 -0.022042 0.000663 0.002648 0.000058 -0.000004 12 C -0.001264 0.002652 0.000058 -0.022069 0.000664 0.000392 13 O 8.142064 -0.001962 0.000298 0.000120 0.000000 0.000000 14 C -0.001962 5.309423 0.401367 0.407220 -0.032212 0.010136 15 H 0.000298 0.401367 0.395645 -0.032208 -0.001393 0.000025 16 C 0.000120 0.407220 -0.032208 5.309448 0.401367 -0.103413 17 H 0.000000 -0.032212 -0.001393 0.401367 0.395636 0.001772 18 C 0.000000 0.010136 0.000025 -0.103413 0.001772 5.441316 19 H 0.000000 0.000044 -0.000005 -0.001010 -0.000041 0.396788 20 H 0.000000 -0.000345 0.000001 0.003980 -0.000021 0.387069 21 C 0.000014 -0.103364 0.001772 0.010138 0.000025 0.231188 22 H 0.000000 -0.001001 -0.000041 0.000041 -0.000005 -0.042600 23 H 0.000001 0.003978 -0.000021 -0.000345 0.000001 -0.037028 19 20 21 22 23 1 C -0.051915 -0.045969 -0.061987 0.003457 0.002990 2 C 0.003456 0.002991 0.266952 -0.051884 -0.045988 3 H -0.000017 -0.000045 -0.031489 -0.001020 -0.000993 4 H -0.001020 -0.000994 0.002134 -0.000017 -0.000045 5 O 0.000000 0.000001 0.000000 0.000000 0.000000 6 C 0.000032 0.001093 -0.031794 0.001579 -0.003334 7 H 0.000008 -0.000144 -0.001190 0.000018 0.002398 8 C 0.001581 -0.003320 -0.005438 0.000032 0.001097 9 H 0.000018 0.002397 -0.000225 0.000008 -0.000144 10 O 0.000000 0.000000 -0.000012 0.000000 0.000000 11 C 0.000002 0.000000 0.000390 -0.000021 0.000054 12 C -0.000021 0.000054 -0.000004 0.000002 0.000000 13 O 0.000000 0.000000 0.000014 0.000000 0.000001 14 C 0.000044 -0.000345 -0.103364 -0.001001 0.003978 15 H -0.000005 0.000001 0.001772 -0.000041 -0.000021 16 C -0.001010 0.003980 0.010138 0.000041 -0.000345 17 H -0.000041 -0.000021 0.000025 -0.000005 0.000001 18 C 0.396788 0.387069 0.231188 -0.042600 -0.037028 19 H 0.473470 -0.026072 -0.042615 -0.005582 0.002065 20 H -0.026072 0.495763 -0.037016 0.002060 -0.004326 21 C -0.042615 -0.037016 5.441371 0.396781 0.387046 22 H -0.005582 0.002060 0.396781 0.473452 -0.026088 23 H 0.002065 -0.004326 0.387046 -0.026088 0.495851 Mulliken atomic charges: 1 1 C -0.250634 2 C -0.250361 3 H 0.267317 4 H 0.267369 5 O -0.590397 6 C -0.366541 7 H 0.288946 8 C -0.366512 9 H 0.288973 10 O -0.712554 11 C 0.915235 12 C 0.915250 13 O -0.590397 14 C -0.227247 15 H 0.268294 16 C -0.227099 17 H 0.268302 18 C -0.422603 19 H 0.250834 20 H 0.222844 21 C -0.422678 22 H 0.250828 23 H 0.222831 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016735 2 C 0.016956 5 O -0.590397 6 C -0.077595 8 C -0.077538 10 O -0.712554 11 C 0.915235 12 C 0.915250 13 O -0.590397 14 C 0.041046 16 C 0.041204 18 C 0.051075 21 C 0.050981 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1863.2965 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3209 Y= 0.0001 Z= -2.2661 Tot= 6.7148 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1045 YY= -85.0853 ZZ= -71.4860 XY= 0.0022 XZ= -0.4992 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5459 YY= -4.5267 ZZ= 9.0726 XY= 0.0022 XZ= -0.4992 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.1376 YYY= -0.0068 ZZZ= 0.3718 XYY= -31.8192 XXY= 0.0002 XXZ= -12.6307 XZZ= 9.4471 YZZ= -0.0011 YYZ= -2.8834 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.3819 YYYY= -860.8607 ZZZZ= -368.2442 XXXY= 0.0170 XXXZ= -4.7647 YYYX= 0.0164 YYYZ= -0.0091 ZZZX= 24.7288 ZZZY= -0.0041 XXYY= -394.5030 XXZZ= -276.7452 YYZZ= -179.7576 XXYZ= 0.0042 YYXZ= 2.3213 ZZXY= -0.0028 N-N= 8.247353421824D+02 E-N=-3.066623642397D+03 KE= 6.044494740248D+02 B after Tr= 2.378673 0.450987 2.561537 Rot= 0.691037 0.691193 0.149506 -0.149560 Ang= 92.58 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,1,B3,2,A2,3,D1,0 O,1,B4,2,A3,3,D2,0 C,2,B5,1,A4,5,D3,0 H,6,B6,2,A5,1,D4,0 C,6,B7,2,A6,1,D5,0 H,8,B8,6,A7,2,D6,0 O,5,B9,1,A8,8,D7,0 C,10,B10,5,A9,1,D8,0 C,5,B11,1,A10,8,D9,0 O,11,B12,10,A11,5,D10,0 C,2,B13,1,A12,8,D11,0 H,14,B14,2,A13,1,D12,0 C,1,B15,8,A14,6,D13,0 H,16,B16,1,A15,8,D14,0 C,1,B17,16,A16,14,D15,0 H,18,B18,1,A17,16,D16,0 H,18,B19,1,A18,16,D17,0 C,2,B20,1,A19,16,D18,0 H,21,B21,2,A20,1,D19,0 H,21,B22,2,A21,1,D20,0 Variables: B1=2.72056222 B2=1.07402344 B3=1.07402826 B4=3.25752278 B5=2.23159485 B6=1.06506494 B7=1.3700839 B8=1.06508249 B9=2.26942177 B10=1.39411279 B11=1.19173064 B12=1.19173083 B13=1.37063653 B14=1.07219295 B15=1.37068772 B16=1.07218272 B17=1.51764833 B18=1.0849915 B19=1.08163315 B20=1.51763251 B21=1.08498015 B22=1.08165479 A1=170.47930953 A2=170.4643862 A3=105.68129194 A4=72.37825726 A5=89.35736495 A6=107.59308304 A7=126.92459828 A8=77.03470239 A9=136.66600674 A10=55.82022583 A11=122.5239802 A12=61.11440899 A13=120.03734358 A14=97.89274521 A15=120.03884954 A16=120.12633847 A17=106.82271429 A18=110.66739632 A19=67.52592207 A20=106.83380232 A21=110.66131438 D1=0.01623667 D2=-20.25277056 D3=-35.69003494 D4=-128.82361211 D5=-0.01271942 D6=-102.95781169 D7=-57.1608747 D8=53.6864304 D9=-31.94491493 D10=167.01414875 D11=109.85695084 D12=-165.57950032 D13=56.23057975 D14=100.7395527 D15=34.42212925 D16=86.8272166 D17=-157.31661416 D18=148.07909513 D19=-119.27404465 D20=124.87517732 1\1\GINC-CX1-7-36-2\FTS\RHF\3-21G\C10H10O3\SCAN-USER-1\20-Mar-2011\0\\ # opt=(ts,modredundant,noeigen) freq rhf/3-21g geom=connectivity\\PL12 08_Transition_TS_endo_HF 3-21G\\0,1\C,-0.0150901005,0.0072415958,-0.00 45588848\C,-0.0154110942,0.0074071058,2.7160033118\H,0.1620638156,0.00 33582142,3.7752542802\H,0.1629101891,0.0030070131,-1.0637258535\O,2.95 17391284,1.0244294136,-0.8847338407\C,2.0211569579,-0.606091523,2.0407 066683\H,1.9643996275,-1.4555239618,2.680711713\C,2.0205787984,-0.6062 548136,0.6706229006\H,1.9638442763,-1.4559122732,0.0308853687\O,2.9320 005613,1.3894842974,1.3550475038\C,2.6729833393,0.6408628419,2.5022294 659\C,2.6726088113,0.640317278,0.2083197024\O,2.9522724753,1.025608508 5,3.5950198084\C,-0.0799219118,1.2057377085,2.0538200913\H,0.102173434 2,2.1210785905,2.5816364134\C,-0.0797507102,1.2056974831,0.6574889434\ H,0.1026469342,2.1209666566,0.1296734128\C,-0.6920745279,-1.2209357586 ,0.575552249\H,-1.7194830715,-1.2072429526,0.2270544187\H,-0.242553319 5,-2.1243822805,0.1861355815\C,-0.6917174544,-1.2211089444,2.135859842 6\H,-1.7189554575,-1.208571295,2.4848681917\H,-0.2411958436,-2.1242776 765,2.5248246372\\Version=EM64L-G09RevB.01\State=1-A\HF=-605.6103675\R MSD=3.916e-09\RMSF=4.680e-05\Dipole=-1.8939527,-1.8417518,0.0005177\Qu adrupole=-1.3618534,4.7273468,-3.3654934,-4.0616946,-0.0008553,-0.0019 583\PG=C01 [X(C10H10O3)]\\@ EVOLUTION IN THE BEGINNING GOD MADE MAN. HE WORKED THE DIRT WITH HIS HANDS. THEN GOD DECIDED TO GIVE MAN SCIENCE, MAN SHOULD BE USEFUL (LIKE AN APPLIANCE.) BUT SOON MAN'S KNOWLEDGE GREW TOO GREAT, TO THE HEADING SCIENCE HE COULDN'T RELATE SO GOD SAID "LETS HAVE DIFFERENT FIELDS, WE'LL DIVIDE THEM UP, SEE WHAT IT YIELDS." ENTER PHYSICS, CHEMISTRY, BIO THEY SPRANG UP AROUND THE NILE. BUT CHEMISTRY SURPASSED THE REST FAR AND AWAY IT WAS THE BEST. EXPERIMENT WAS GOD'S DECREE EXPERIMENT DID CHEMISTS WITH LOTS OF GLEE BUT SOON THEIR TESTS BEGAN TO BOG, THEY FOUND THEMSELVES DEEP IN A FOG. "GIVE US SOME HELP" THEY CRIED TO GOD. GOD LOOKED AROUND, THEN GAVE THE NOD. ENTER EINSTEIN, HEISENBERG, BOHR, REACTION PATHS WERE CLEAR ONCE MORE. WITH THEORISTS GOD SEND DIRECTION AND THEN HE STOPPED, HE'D MADE PERFECTION. -- THOMAS A. HOLME, 1981 Job cpu time: 0 days 0 hours 5 minutes 25.2 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 20 22:26:37 2011. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; ---------------------------------- PL1208_Transition_TS_endo_HF 3-21G ---------------------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,-0.0150901005,0.0072415958,-0.0045588848 C,0,-0.0154110942,0.0074071058,2.7160033118 H,0,0.1620638156,0.0033582142,3.7752542802 H,0,0.1629101891,0.0030070131,-1.0637258535 O,0,2.9517391284,1.0244294136,-0.8847338407 C,0,2.0211569579,-0.606091523,2.0407066683 H,0,1.9643996275,-1.4555239618,2.680711713 C,0,2.0205787984,-0.6062548136,0.6706229006 H,0,1.9638442763,-1.4559122732,0.0308853687 O,0,2.9320005613,1.3894842974,1.3550475038 C,0,2.6729833393,0.6408628419,2.5022294659 C,0,2.6726088113,0.640317278,0.2083197024 O,0,2.9522724753,1.0256085085,3.5950198084 C,0,-0.0799219118,1.2057377085,2.0538200913 H,0,0.1021734342,2.1210785905,2.5816364134 C,0,-0.0797507102,1.2056974831,0.6574889434 H,0,0.1026469342,2.1209666566,0.1296734128 C,0,-0.6920745279,-1.2209357586,0.575552249 H,0,-1.7194830715,-1.2072429526,0.2270544187 H,0,-0.2425533195,-2.1243822805,0.1861355815 C,0,-0.6917174544,-1.2211089444,2.1358598426 H,0,-1.7189554575,-1.208571295,2.4848681917 H,0,-0.2411958436,-2.1242776765,2.5248246372 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.074 calculate D2E/DX2 analytically ! ! R2 R(1,8) 2.2307 calculate D2E/DX2 analytically ! ! R3 R(1,9) 2.4614 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.7694 calculate D2E/DX2 analytically ! ! R5 R(1,16) 1.3707 calculate D2E/DX2 analytically ! ! R6 R(1,18) 1.5176 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.074 calculate D2E/DX2 analytically ! ! R8 R(2,6) 2.2316 calculate D2E/DX2 analytically ! ! R9 R(2,7) 2.4619 calculate D2E/DX2 analytically ! ! R10 R(2,11) 2.7703 calculate D2E/DX2 analytically ! ! R11 R(2,14) 1.3706 calculate D2E/DX2 analytically ! ! R12 R(2,21) 1.5176 calculate D2E/DX2 analytically ! ! R13 R(3,6) 2.6146 calculate D2E/DX2 analytically ! ! R14 R(4,8) 2.6134 calculate D2E/DX2 analytically ! ! R15 R(5,12) 1.1917 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.0651 calculate D2E/DX2 analytically ! ! R17 R(6,8) 1.3701 calculate D2E/DX2 analytically ! ! R18 R(6,11) 1.4808 calculate D2E/DX2 analytically ! ! R19 R(6,14) 2.7744 calculate D2E/DX2 analytically ! ! R20 R(6,21) 2.7833 calculate D2E/DX2 analytically ! ! R21 R(6,23) 2.7672 calculate D2E/DX2 analytically ! ! R22 R(7,21) 2.7215 calculate D2E/DX2 analytically ! ! R23 R(8,9) 1.0651 calculate D2E/DX2 analytically ! ! R24 R(8,12) 1.4808 calculate D2E/DX2 analytically ! ! R25 R(8,16) 2.7739 calculate D2E/DX2 analytically ! ! R26 R(8,18) 2.783 calculate D2E/DX2 analytically ! ! R27 R(8,20) 2.7679 calculate D2E/DX2 analytically ! ! R28 R(9,18) 2.7214 calculate D2E/DX2 analytically ! ! R29 R(10,11) 1.3941 calculate D2E/DX2 analytically ! ! R30 R(10,12) 1.3941 calculate D2E/DX2 analytically ! ! R31 R(11,13) 1.1917 calculate D2E/DX2 analytically ! ! R32 R(11,14) 2.8458 calculate D2E/DX2 analytically ! ! R33 R(12,16) 2.8455 calculate D2E/DX2 analytically ! ! R34 R(14,15) 1.0722 calculate D2E/DX2 analytically ! ! R35 R(14,16) 1.3963 calculate D2E/DX2 analytically ! ! R36 R(16,17) 1.0722 calculate D2E/DX2 analytically ! ! R37 R(18,19) 1.085 calculate D2E/DX2 analytically ! ! R38 R(18,20) 1.0816 calculate D2E/DX2 analytically ! ! R39 R(18,21) 1.5603 calculate D2E/DX2 analytically ! ! R40 R(21,22) 1.085 calculate D2E/DX2 analytically ! ! R41 R(21,23) 1.0817 calculate D2E/DX2 analytically ! ! A1 A(4,1,9) 83.0276 calculate D2E/DX2 analytically ! ! A2 A(4,1,12) 85.1737 calculate D2E/DX2 analytically ! ! A3 A(4,1,16) 119.1821 calculate D2E/DX2 analytically ! ! A4 A(4,1,18) 116.5957 calculate D2E/DX2 analytically ! ! A5 A(9,1,12) 49.7975 calculate D2E/DX2 analytically ! ! A6 A(9,1,16) 123.417 calculate D2E/DX2 analytically ! ! A7 A(12,1,18) 126.0519 calculate D2E/DX2 analytically ! ! A8 A(16,1,18) 120.1263 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 83.051 calculate D2E/DX2 analytically ! ! A10 A(3,2,11) 85.2165 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 119.1796 calculate D2E/DX2 analytically ! ! A12 A(3,2,21) 116.5896 calculate D2E/DX2 analytically ! ! A13 A(7,2,11) 49.7868 calculate D2E/DX2 analytically ! ! A14 A(7,2,14) 123.3976 calculate D2E/DX2 analytically ! ! A15 A(11,2,21) 126.0197 calculate D2E/DX2 analytically ! ! A16 A(14,2,21) 120.1374 calculate D2E/DX2 analytically ! ! A17 A(2,6,8) 107.5931 calculate D2E/DX2 analytically ! ! A18 A(2,6,23) 49.5925 calculate D2E/DX2 analytically ! ! A19 A(3,6,7) 75.4851 calculate D2E/DX2 analytically ! ! A20 A(3,6,8) 131.5388 calculate D2E/DX2 analytically ! ! A21 A(3,6,11) 84.833 calculate D2E/DX2 analytically ! ! A22 A(3,6,14) 46.0665 calculate D2E/DX2 analytically ! ! A23 A(3,6,21) 48.3785 calculate D2E/DX2 analytically ! ! A24 A(3,6,23) 55.2855 calculate D2E/DX2 analytically ! ! A25 A(7,6,8) 126.9265 calculate D2E/DX2 analytically ! ! A26 A(7,6,11) 120.5151 calculate D2E/DX2 analytically ! ! A27 A(7,6,14) 118.531 calculate D2E/DX2 analytically ! ! A28 A(7,6,23) 54.1086 calculate D2E/DX2 analytically ! ! A29 A(8,6,11) 108.1772 calculate D2E/DX2 analytically ! ! A30 A(8,6,14) 90.257 calculate D2E/DX2 analytically ! ! A31 A(8,6,21) 91.934 calculate D2E/DX2 analytically ! ! A32 A(8,6,23) 100.0517 calculate D2E/DX2 analytically ! ! A33 A(11,6,21) 127.1896 calculate D2E/DX2 analytically ! ! A34 A(11,6,23) 140.1158 calculate D2E/DX2 analytically ! ! A35 A(14,6,21) 53.5592 calculate D2E/DX2 analytically ! ! A36 A(14,6,23) 74.8302 calculate D2E/DX2 analytically ! ! A37 A(1,8,6) 107.6393 calculate D2E/DX2 analytically ! ! A38 A(1,8,20) 49.5883 calculate D2E/DX2 analytically ! ! A39 A(4,8,6) 131.5978 calculate D2E/DX2 analytically ! ! A40 A(4,8,9) 75.4933 calculate D2E/DX2 analytically ! ! A41 A(4,8,12) 84.8107 calculate D2E/DX2 analytically ! ! A42 A(4,8,16) 46.0824 calculate D2E/DX2 analytically ! ! A43 A(4,8,18) 48.3934 calculate D2E/DX2 analytically ! ! A44 A(4,8,20) 55.2858 calculate D2E/DX2 analytically ! ! A45 A(6,8,9) 126.9246 calculate D2E/DX2 analytically ! ! A46 A(6,8,12) 108.1743 calculate D2E/DX2 analytically ! ! A47 A(6,8,16) 90.2851 calculate D2E/DX2 analytically ! ! A48 A(6,8,18) 91.9827 calculate D2E/DX2 analytically ! ! A49 A(6,8,20) 100.1048 calculate D2E/DX2 analytically ! ! A50 A(9,8,12) 120.4964 calculate D2E/DX2 analytically ! ! A51 A(9,8,16) 118.5491 calculate D2E/DX2 analytically ! ! A52 A(9,8,20) 54.1099 calculate D2E/DX2 analytically ! ! A53 A(12,8,18) 127.1889 calculate D2E/DX2 analytically ! ! A54 A(12,8,20) 140.0936 calculate D2E/DX2 analytically ! ! A55 A(16,8,18) 53.5654 calculate D2E/DX2 analytically ! ! A56 A(16,8,20) 74.8322 calculate D2E/DX2 analytically ! ! A57 A(11,10,12) 110.7153 calculate D2E/DX2 analytically ! ! A58 A(2,11,10) 111.5054 calculate D2E/DX2 analytically ! ! A59 A(2,11,13) 103.326 calculate D2E/DX2 analytically ! ! A60 A(6,11,10) 106.1113 calculate D2E/DX2 analytically ! ! A61 A(6,11,13) 131.3622 calculate D2E/DX2 analytically ! ! A62 A(10,11,13) 122.524 calculate D2E/DX2 analytically ! ! A63 A(10,11,14) 86.7599 calculate D2E/DX2 analytically ! ! A64 A(13,11,14) 107.8851 calculate D2E/DX2 analytically ! ! A65 A(1,12,5) 103.3257 calculate D2E/DX2 analytically ! ! A66 A(1,12,10) 111.5086 calculate D2E/DX2 analytically ! ! A67 A(5,12,8) 131.3615 calculate D2E/DX2 analytically ! ! A68 A(5,12,10) 122.5246 calculate D2E/DX2 analytically ! ! A69 A(5,12,16) 107.8964 calculate D2E/DX2 analytically ! ! A70 A(8,12,10) 106.1114 calculate D2E/DX2 analytically ! ! A71 A(10,12,16) 86.7528 calculate D2E/DX2 analytically ! ! A72 A(2,14,15) 120.0373 calculate D2E/DX2 analytically ! ! A73 A(2,14,16) 118.8874 calculate D2E/DX2 analytically ! ! A74 A(6,14,15) 115.5452 calculate D2E/DX2 analytically ! ! A75 A(6,14,16) 89.7228 calculate D2E/DX2 analytically ! ! A76 A(11,14,15) 85.8481 calculate D2E/DX2 analytically ! ! A77 A(11,14,16) 99.0586 calculate D2E/DX2 analytically ! ! A78 A(15,14,16) 119.4906 calculate D2E/DX2 analytically ! ! A79 A(1,16,14) 118.8838 calculate D2E/DX2 analytically ! ! A80 A(1,16,17) 120.0388 calculate D2E/DX2 analytically ! ! A81 A(8,16,14) 89.7351 calculate D2E/DX2 analytically ! ! A82 A(8,16,17) 115.5395 calculate D2E/DX2 analytically ! ! A83 A(12,16,14) 99.0895 calculate D2E/DX2 analytically ! ! A84 A(12,16,17) 85.8342 calculate D2E/DX2 analytically ! ! A85 A(14,16,17) 119.4904 calculate D2E/DX2 analytically ! ! A86 A(1,18,19) 106.8227 calculate D2E/DX2 analytically ! ! A87 A(1,18,20) 110.6674 calculate D2E/DX2 analytically ! ! A88 A(1,18,21) 112.472 calculate D2E/DX2 analytically ! ! A89 A(8,18,19) 158.6165 calculate D2E/DX2 analytically ! ! A90 A(8,18,21) 88.031 calculate D2E/DX2 analytically ! ! A91 A(9,18,19) 149.4247 calculate D2E/DX2 analytically ! ! A92 A(9,18,20) 56.6481 calculate D2E/DX2 analytically ! ! A93 A(9,18,21) 101.5318 calculate D2E/DX2 analytically ! ! A94 A(19,18,20) 106.7646 calculate D2E/DX2 analytically ! ! A95 A(19,18,21) 108.7486 calculate D2E/DX2 analytically ! ! A96 A(20,18,21) 111.0903 calculate D2E/DX2 analytically ! ! A97 A(2,21,18) 112.475 calculate D2E/DX2 analytically ! ! A98 A(2,21,22) 106.8338 calculate D2E/DX2 analytically ! ! A99 A(2,21,23) 110.6613 calculate D2E/DX2 analytically ! ! A100 A(6,21,18) 88.0522 calculate D2E/DX2 analytically ! ! A101 A(6,21,22) 158.6311 calculate D2E/DX2 analytically ! ! A102 A(7,21,18) 101.5623 calculate D2E/DX2 analytically ! ! A103 A(7,21,22) 149.386 calculate D2E/DX2 analytically ! ! A104 A(7,21,23) 56.6047 calculate D2E/DX2 analytically ! ! A105 A(18,21,22) 108.7509 calculate D2E/DX2 analytically ! ! A106 A(18,21,23) 111.0873 calculate D2E/DX2 analytically ! ! A107 A(22,21,23) 106.7574 calculate D2E/DX2 analytically ! ! D1 D(4,1,12,5) 17.9053 calculate D2E/DX2 analytically ! ! D2 D(4,1,12,10) 151.3173 calculate D2E/DX2 analytically ! ! D3 D(9,1,12,5) 102.8485 calculate D2E/DX2 analytically ! ! D4 D(9,1,12,10) -123.7396 calculate D2E/DX2 analytically ! ! D5 D(18,1,12,5) 137.5257 calculate D2E/DX2 analytically ! ! D6 D(18,1,12,10) -89.0624 calculate D2E/DX2 analytically ! ! D7 D(4,1,16,14) -169.0956 calculate D2E/DX2 analytically ! ! D8 D(4,1,16,17) -3.5269 calculate D2E/DX2 analytically ! ! D9 D(9,1,16,14) -67.4472 calculate D2E/DX2 analytically ! ! D10 D(9,1,16,17) 98.1214 calculate D2E/DX2 analytically ! ! D11 D(18,1,16,14) 34.4221 calculate D2E/DX2 analytically ! ! D12 D(18,1,16,17) -160.0092 calculate D2E/DX2 analytically ! ! D13 D(4,1,18,19) -70.2425 calculate D2E/DX2 analytically ! ! D14 D(4,1,18,20) 45.6137 calculate D2E/DX2 analytically ! ! D15 D(4,1,18,21) 170.5192 calculate D2E/DX2 analytically ! ! D16 D(12,1,18,19) -174.6059 calculate D2E/DX2 analytically ! ! D17 D(12,1,18,20) -58.7497 calculate D2E/DX2 analytically ! ! D18 D(12,1,18,21) 66.1558 calculate D2E/DX2 analytically ! ! D19 D(16,1,18,19) 86.8272 calculate D2E/DX2 analytically ! ! D20 D(16,1,18,20) -157.3166 calculate D2E/DX2 analytically ! ! D21 D(16,1,18,21) -32.4111 calculate D2E/DX2 analytically ! ! D22 D(3,2,11,10) -151.3273 calculate D2E/DX2 analytically ! ! D23 D(3,2,11,13) -17.9181 calculate D2E/DX2 analytically ! ! D24 D(7,2,11,10) 123.7348 calculate D2E/DX2 analytically ! ! D25 D(7,2,11,13) -102.856 calculate D2E/DX2 analytically ! ! D26 D(21,2,11,10) 89.0366 calculate D2E/DX2 analytically ! ! D27 D(21,2,11,13) -137.5542 calculate D2E/DX2 analytically ! ! D28 D(3,2,14,15) 3.5328 calculate D2E/DX2 analytically ! ! D29 D(3,2,14,16) 169.1119 calculate D2E/DX2 analytically ! ! D30 D(7,2,14,15) -98.1324 calculate D2E/DX2 analytically ! ! D31 D(7,2,14,16) 67.4467 calculate D2E/DX2 analytically ! ! D32 D(21,2,14,15) 160.0205 calculate D2E/DX2 analytically ! ! D33 D(21,2,14,16) -34.4004 calculate D2E/DX2 analytically ! ! D34 D(3,2,21,18) -170.5817 calculate D2E/DX2 analytically ! ! D35 D(3,2,21,22) 70.1682 calculate D2E/DX2 analytically ! ! D36 D(3,2,21,23) -45.6826 calculate D2E/DX2 analytically ! ! D37 D(11,2,21,18) -66.1855 calculate D2E/DX2 analytically ! ! D38 D(11,2,21,22) 174.5644 calculate D2E/DX2 analytically ! ! D39 D(11,2,21,23) 58.7136 calculate D2E/DX2 analytically ! ! D40 D(14,2,21,18) 32.3426 calculate D2E/DX2 analytically ! ! D41 D(14,2,21,22) -86.9075 calculate D2E/DX2 analytically ! ! D42 D(14,2,21,23) 157.2418 calculate D2E/DX2 analytically ! ! D43 D(21,6,7,2) -30.2885 calculate D2E/DX2 analytically ! ! D44 D(2,6,8,1) 0.0155 calculate D2E/DX2 analytically ! ! D45 D(2,6,8,4) 1.4103 calculate D2E/DX2 analytically ! ! D46 D(2,6,8,9) -102.9578 calculate D2E/DX2 analytically ! ! D47 D(2,6,8,12) 100.858 calculate D2E/DX2 analytically ! ! D48 D(2,6,8,16) 24.0242 calculate D2E/DX2 analytically ! ! D49 D(2,6,8,18) -29.5276 calculate D2E/DX2 analytically ! ! D50 D(2,6,8,20) -50.6156 calculate D2E/DX2 analytically ! ! D51 D(3,6,8,1) -1.3621 calculate D2E/DX2 analytically ! ! D52 D(3,6,8,4) 0.0326 calculate D2E/DX2 analytically ! ! D53 D(3,6,8,9) -104.3354 calculate D2E/DX2 analytically ! ! D54 D(3,6,8,12) 99.4804 calculate D2E/DX2 analytically ! ! D55 D(3,6,8,16) 22.6466 calculate D2E/DX2 analytically ! ! D56 D(3,6,8,18) -30.9052 calculate D2E/DX2 analytically ! ! D57 D(3,6,8,20) -51.9932 calculate D2E/DX2 analytically ! ! D58 D(7,6,8,1) 102.9352 calculate D2E/DX2 analytically ! ! D59 D(7,6,8,4) 104.33 calculate D2E/DX2 analytically ! ! D60 D(7,6,8,9) -0.0381 calculate D2E/DX2 analytically ! ! D61 D(7,6,8,12) -156.2223 calculate D2E/DX2 analytically ! ! D62 D(7,6,8,16) 126.9439 calculate D2E/DX2 analytically ! ! D63 D(7,6,8,18) 73.3921 calculate D2E/DX2 analytically ! ! D64 D(7,6,8,20) 52.3041 calculate D2E/DX2 analytically ! ! D65 D(11,6,8,1) -100.8159 calculate D2E/DX2 analytically ! ! D66 D(11,6,8,4) -99.4212 calculate D2E/DX2 analytically ! ! D67 D(11,6,8,9) 156.2107 calculate D2E/DX2 analytically ! ! D68 D(11,6,8,12) 0.0266 calculate D2E/DX2 analytically ! ! D69 D(11,6,8,16) -76.8072 calculate D2E/DX2 analytically ! ! D70 D(11,6,8,18) -130.3591 calculate D2E/DX2 analytically ! ! D71 D(11,6,8,20) -151.4471 calculate D2E/DX2 analytically ! ! D72 D(14,6,8,1) -23.9965 calculate D2E/DX2 analytically ! ! D73 D(14,6,8,4) -22.6017 calculate D2E/DX2 analytically ! ! D74 D(14,6,8,9) -126.9698 calculate D2E/DX2 analytically ! ! D75 D(14,6,8,12) 76.846 calculate D2E/DX2 analytically ! ! D76 D(14,6,8,16) 0.0122 calculate D2E/DX2 analytically ! ! D77 D(14,6,8,18) -53.5396 calculate D2E/DX2 analytically ! ! D78 D(14,6,8,20) -74.6276 calculate D2E/DX2 analytically ! ! D79 D(21,6,8,1) 29.549 calculate D2E/DX2 analytically ! ! D80 D(21,6,8,4) 30.9437 calculate D2E/DX2 analytically ! ! D81 D(21,6,8,9) -73.4243 calculate D2E/DX2 analytically ! ! D82 D(21,6,8,12) 130.3915 calculate D2E/DX2 analytically ! ! D83 D(21,6,8,16) 53.5577 calculate D2E/DX2 analytically ! ! D84 D(21,6,8,18) 0.0058 calculate D2E/DX2 analytically ! ! D85 D(21,6,8,20) -21.0821 calculate D2E/DX2 analytically ! ! D86 D(23,6,8,1) 50.6385 calculate D2E/DX2 analytically ! ! D87 D(23,6,8,4) 52.0332 calculate D2E/DX2 analytically ! ! D88 D(23,6,8,9) -52.3348 calculate D2E/DX2 analytically ! ! D89 D(23,6,8,12) 151.481 calculate D2E/DX2 analytically ! ! D90 D(23,6,8,16) 74.6472 calculate D2E/DX2 analytically ! ! D91 D(23,6,8,18) 21.0954 calculate D2E/DX2 analytically ! ! D92 D(23,6,8,20) 0.0074 calculate D2E/DX2 analytically ! ! D93 D(3,6,11,10) -127.1498 calculate D2E/DX2 analytically ! ! D94 D(3,6,11,13) 52.2696 calculate D2E/DX2 analytically ! ! D95 D(7,6,11,10) 163.0571 calculate D2E/DX2 analytically ! ! D96 D(7,6,11,13) -17.5235 calculate D2E/DX2 analytically ! ! D97 D(8,6,11,10) 5.0034 calculate D2E/DX2 analytically ! ! D98 D(8,6,11,13) -175.5772 calculate D2E/DX2 analytically ! ! D99 D(21,6,11,10) -102.0775 calculate D2E/DX2 analytically ! ! D100 D(21,6,11,13) 77.3419 calculate D2E/DX2 analytically ! ! D101 D(23,6,11,10) -127.7931 calculate D2E/DX2 analytically ! ! D102 D(23,6,11,13) 51.6263 calculate D2E/DX2 analytically ! ! D103 D(3,6,14,15) 80.6449 calculate D2E/DX2 analytically ! ! D104 D(3,6,14,16) -156.4458 calculate D2E/DX2 analytically ! ! D105 D(7,6,14,15) 103.7299 calculate D2E/DX2 analytically ! ! D106 D(7,6,14,16) -133.3607 calculate D2E/DX2 analytically ! ! D107 D(8,6,14,15) -122.9337 calculate D2E/DX2 analytically ! ! D108 D(8,6,14,16) -0.0243 calculate D2E/DX2 analytically ! ! D109 D(21,6,14,15) 144.8518 calculate D2E/DX2 analytically ! ! D110 D(21,6,14,16) -92.2388 calculate D2E/DX2 analytically ! ! D111 D(23,6,14,15) 136.7185 calculate D2E/DX2 analytically ! ! D112 D(23,6,14,16) -100.3722 calculate D2E/DX2 analytically ! ! D113 D(3,6,21,18) 149.0345 calculate D2E/DX2 analytically ! ! D114 D(3,6,21,22) 6.3025 calculate D2E/DX2 analytically ! ! D115 D(8,6,21,18) -0.0104 calculate D2E/DX2 analytically ! ! D116 D(8,6,21,22) -142.7425 calculate D2E/DX2 analytically ! ! D117 D(11,6,21,18) 114.6624 calculate D2E/DX2 analytically ! ! D118 D(11,6,21,22) -28.0696 calculate D2E/DX2 analytically ! ! D119 D(14,6,21,18) 88.8805 calculate D2E/DX2 analytically ! ! D120 D(14,6,21,22) -53.8515 calculate D2E/DX2 analytically ! ! D121 D(18,8,9,1) 30.2886 calculate D2E/DX2 analytically ! ! D122 D(4,8,12,5) -52.2558 calculate D2E/DX2 analytically ! ! D123 D(4,8,12,10) 127.1606 calculate D2E/DX2 analytically ! ! D124 D(6,8,12,5) 175.5367 calculate D2E/DX2 analytically ! ! D125 D(6,8,12,10) -5.047 calculate D2E/DX2 analytically ! ! D126 D(9,8,12,5) 17.5383 calculate D2E/DX2 analytically ! ! D127 D(9,8,12,10) -163.0454 calculate D2E/DX2 analytically ! ! D128 D(18,8,12,5) -77.3182 calculate D2E/DX2 analytically ! ! D129 D(18,8,12,10) 102.0981 calculate D2E/DX2 analytically ! ! D130 D(20,8,12,5) -51.59 calculate D2E/DX2 analytically ! ! D131 D(20,8,12,10) 127.8263 calculate D2E/DX2 analytically ! ! D132 D(4,8,16,14) 156.448 calculate D2E/DX2 analytically ! ! D133 D(4,8,16,17) -80.6377 calculate D2E/DX2 analytically ! ! D134 D(6,8,16,14) -0.0243 calculate D2E/DX2 analytically ! ! D135 D(6,8,16,17) 122.89 calculate D2E/DX2 analytically ! ! D136 D(9,8,16,14) 133.3403 calculate D2E/DX2 analytically ! ! D137 D(9,8,16,17) -103.7453 calculate D2E/DX2 analytically ! ! D138 D(18,8,16,14) 92.2298 calculate D2E/DX2 analytically ! ! D139 D(18,8,16,17) -144.8559 calculate D2E/DX2 analytically ! ! D140 D(20,8,16,14) 100.3708 calculate D2E/DX2 analytically ! ! D141 D(20,8,16,17) -136.7149 calculate D2E/DX2 analytically ! ! D142 D(4,8,18,19) -6.4825 calculate D2E/DX2 analytically ! ! D143 D(4,8,18,21) -149.0678 calculate D2E/DX2 analytically ! ! D144 D(6,8,18,19) 142.5749 calculate D2E/DX2 analytically ! ! D145 D(6,8,18,21) -0.0104 calculate D2E/DX2 analytically ! ! D146 D(12,8,18,19) 27.8647 calculate D2E/DX2 analytically ! ! D147 D(12,8,18,21) -114.7206 calculate D2E/DX2 analytically ! ! D148 D(16,8,18,19) 53.6846 calculate D2E/DX2 analytically ! ! D149 D(16,8,18,21) -88.9007 calculate D2E/DX2 analytically ! ! D150 D(12,10,11,2) -64.8645 calculate D2E/DX2 analytically ! ! D151 D(12,10,11,6) -8.4107 calculate D2E/DX2 analytically ! ! D152 D(12,10,11,13) 172.1061 calculate D2E/DX2 analytically ! ! D153 D(12,10,11,14) -78.7029 calculate D2E/DX2 analytically ! ! D154 D(11,10,12,1) 64.8742 calculate D2E/DX2 analytically ! ! D155 D(11,10,12,5) -172.0932 calculate D2E/DX2 analytically ! ! D156 D(11,10,12,8) 8.4264 calculate D2E/DX2 analytically ! ! D157 D(11,10,12,16) 78.7069 calculate D2E/DX2 analytically ! ! D158 D(10,11,14,15) -84.8726 calculate D2E/DX2 analytically ! ! D159 D(10,11,14,16) 34.3522 calculate D2E/DX2 analytically ! ! D160 D(13,11,14,15) 38.3293 calculate D2E/DX2 analytically ! ! D161 D(13,11,14,16) 157.5541 calculate D2E/DX2 analytically ! ! D162 D(5,12,16,14) -157.5855 calculate D2E/DX2 analytically ! ! D163 D(5,12,16,17) -38.3628 calculate D2E/DX2 analytically ! ! D164 D(10,12,16,14) -34.3839 calculate D2E/DX2 analytically ! ! D165 D(10,12,16,17) 84.8388 calculate D2E/DX2 analytically ! ! D166 D(2,14,16,1) 0.0008 calculate D2E/DX2 analytically ! ! D167 D(2,14,16,8) -46.1304 calculate D2E/DX2 analytically ! ! D168 D(2,14,16,12) -75.3067 calculate D2E/DX2 analytically ! ! D169 D(2,14,16,17) -165.6483 calculate D2E/DX2 analytically ! ! D170 D(6,14,16,1) 46.1432 calculate D2E/DX2 analytically ! ! D171 D(6,14,16,8) 0.012 calculate D2E/DX2 analytically ! ! D172 D(6,14,16,12) -29.1643 calculate D2E/DX2 analytically ! ! D173 D(6,14,16,17) -119.5059 calculate D2E/DX2 analytically ! ! D174 D(11,14,16,1) 75.3198 calculate D2E/DX2 analytically ! ! D175 D(11,14,16,8) 29.1886 calculate D2E/DX2 analytically ! ! D176 D(11,14,16,12) 0.0123 calculate D2E/DX2 analytically ! ! D177 D(11,14,16,17) -90.3294 calculate D2E/DX2 analytically ! ! D178 D(15,14,16,1) 165.6601 calculate D2E/DX2 analytically ! ! D179 D(15,14,16,8) 119.5288 calculate D2E/DX2 analytically ! ! D180 D(15,14,16,12) 90.3525 calculate D2E/DX2 analytically ! ! D181 D(15,14,16,17) 0.0109 calculate D2E/DX2 analytically ! ! D182 D(1,18,21,2) 0.043 calculate D2E/DX2 analytically ! ! D183 D(1,18,21,6) -48.357 calculate D2E/DX2 analytically ! ! D184 D(1,18,21,7) -66.1725 calculate D2E/DX2 analytically ! ! D185 D(1,18,21,22) 118.1687 calculate D2E/DX2 analytically ! ! D186 D(1,18,21,23) -124.6223 calculate D2E/DX2 analytically ! ! D187 D(8,18,21,2) 48.4051 calculate D2E/DX2 analytically ! ! D188 D(8,18,21,6) 0.0051 calculate D2E/DX2 analytically ! ! D189 D(8,18,21,7) -17.8103 calculate D2E/DX2 analytically ! ! D190 D(8,18,21,22) 166.5308 calculate D2E/DX2 analytically ! ! D191 D(8,18,21,23) -76.2601 calculate D2E/DX2 analytically ! ! D192 D(9,18,21,2) 66.23 calculate D2E/DX2 analytically ! ! D193 D(9,18,21,6) 17.8299 calculate D2E/DX2 analytically ! ! D194 D(9,18,21,7) 0.0145 calculate D2E/DX2 analytically ! ! D195 D(9,18,21,22) -175.6444 calculate D2E/DX2 analytically ! ! D196 D(9,18,21,23) -58.4353 calculate D2E/DX2 analytically ! ! D197 D(19,18,21,2) -118.0656 calculate D2E/DX2 analytically ! ! D198 D(19,18,21,6) -166.4656 calculate D2E/DX2 analytically ! ! D199 D(19,18,21,7) 175.719 calculate D2E/DX2 analytically ! ! D200 D(19,18,21,22) 0.0601 calculate D2E/DX2 analytically ! ! D201 D(19,18,21,23) 117.2691 calculate D2E/DX2 analytically ! ! D202 D(20,18,21,2) 124.7163 calculate D2E/DX2 analytically ! ! D203 D(20,18,21,6) 76.3163 calculate D2E/DX2 analytically ! ! D204 D(20,18,21,7) 58.5008 calculate D2E/DX2 analytically ! ! D205 D(20,18,21,22) -117.158 calculate D2E/DX2 analytically ! ! D206 D(20,18,21,23) 0.051 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. 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 -0.015090 0.007242 -0.004559 2 6 0 -0.015411 0.007407 2.716003 3 1 0 0.162064 0.003358 3.775254 4 1 0 0.162910 0.003007 -1.063726 5 8 0 2.951739 1.024429 -0.884734 6 6 0 2.021157 -0.606092 2.040707 7 1 0 1.964400 -1.455524 2.680712 8 6 0 2.020579 -0.606255 0.670623 9 1 0 1.963844 -1.455912 0.030885 10 8 0 2.932001 1.389484 1.355048 11 6 0 2.672983 0.640863 2.502229 12 6 0 2.672609 0.640317 0.208320 13 8 0 2.952272 1.025609 3.595020 14 6 0 -0.079922 1.205738 2.053820 15 1 0 0.102173 2.121079 2.581636 16 6 0 -0.079751 1.205697 0.657489 17 1 0 0.102647 2.120967 0.129673 18 6 0 -0.692075 -1.220936 0.575552 19 1 0 -1.719483 -1.207243 0.227054 20 1 0 -0.242553 -2.124382 0.186136 21 6 0 -0.691717 -1.221109 2.135860 22 1 0 -1.718955 -1.208571 2.484868 23 1 0 -0.241196 -2.124278 2.524825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.720562 0.000000 3 H 3.783964 1.074023 0.000000 4 H 1.074028 3.783936 4.838980 0.000000 5 O 3.257523 4.775314 5.526334 2.975384 0.000000 6 C 2.950524 2.231595 2.614634 3.669003 3.476030 7 H 3.642628 2.461923 2.564132 4.403804 4.453921 8 C 2.230739 2.950494 3.669393 2.613446 2.438304 9 H 2.461353 3.642611 4.404110 2.563198 2.822479 10 O 3.527672 3.528395 3.930814 3.929459 2.269422 11 C 3.729772 2.770276 2.886472 4.407195 3.419992 12 C 2.769445 3.730215 4.408126 2.884935 1.191731 13 O 4.774859 3.258305 2.977036 5.525411 4.479754 14 C 2.382755 1.370637 2.113672 3.350317 4.225984 15 H 3.342224 2.121200 2.431676 4.216466 4.619349 16 C 1.370688 2.382755 3.350307 2.113748 3.406059 17 H 2.121253 3.342181 4.216403 2.431787 3.216946 18 C 1.517648 2.558951 3.530799 2.217266 4.522331 19 H 2.105605 3.251785 4.194699 2.583452 5.294974 20 H 2.152191 3.316075 4.191989 2.500468 4.611429 21 C 2.558918 1.517633 2.217178 3.530750 5.238435 22 H 3.252477 2.105728 2.583041 4.195457 6.177046 23 H 3.315461 2.152117 2.500605 4.191221 5.633319 6 7 8 9 10 6 C 0.000000 7 H 1.065065 0.000000 8 C 1.370084 2.182858 0.000000 9 H 2.182856 2.649826 1.065082 0.000000 10 O 2.298279 3.284465 2.298282 3.284359 0.000000 11 C 1.480803 2.220087 2.309917 3.317663 1.394113 12 C 2.309885 3.317655 1.480814 2.219912 1.394102 13 O 2.438301 2.822742 3.476079 4.453986 2.269426 14 C 2.774424 3.413877 3.099783 3.918370 3.097374 15 H 3.378248 4.033583 3.843254 4.771479 3.169806 16 C 3.099949 3.918428 2.773937 3.413661 3.096936 17 H 3.843120 4.771290 3.377695 4.033346 3.168888 18 C 3.144254 3.397585 2.783049 2.721356 4.533853 19 H 4.200370 4.433178 3.813922 3.696920 5.445334 20 H 3.296820 3.397193 2.767888 2.310659 4.877643 21 C 2.783341 2.721539 3.143488 3.396772 4.533894 22 H 3.814276 3.696816 4.199808 4.432406 5.445896 23 H 2.767219 2.310018 3.295160 3.395386 4.876892 11 12 13 14 15 11 C 0.000000 12 C 2.293910 0.000000 13 O 1.191731 3.420000 0.000000 14 C 2.845811 3.361844 3.406163 0.000000 15 H 2.967559 3.799003 3.217152 1.072193 0.000000 16 C 3.361495 2.845504 4.225480 1.396331 2.138542 17 H 3.798205 2.967021 4.618311 2.138531 2.451963 18 C 4.301394 3.862670 5.238837 2.906673 3.977972 19 H 5.280689 4.764903 6.176902 3.442050 4.465447 20 H 4.638020 4.017739 5.634700 3.821570 4.886839 21 C 3.862949 4.301048 4.522781 2.504118 3.463986 22 H 4.765484 5.280805 5.295693 2.949766 3.796372 23 H 4.017332 4.636749 4.611436 3.367025 4.259599 16 17 18 19 20 16 C 0.000000 17 H 1.072183 0.000000 18 C 2.504037 3.463914 0.000000 19 H 2.948945 3.795605 1.084991 0.000000 20 H 3.367211 4.259735 1.081633 1.739006 0.000000 21 C 2.906798 3.978099 1.560308 2.167956 2.195239 22 H 3.443109 4.466654 2.167977 2.257814 2.881431 23 H 3.821223 4.886418 2.195218 2.882019 2.338689 21 22 23 21 C 0.000000 22 H 1.084980 0.000000 23 H 1.081655 1.738933 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.253243 1.360181 0.315743 2 6 0 -1.253875 -1.360382 0.315521 3 1 0 -1.094186 -2.419642 0.238109 4 1 0 -1.092834 2.419338 0.238338 5 8 0 1.868537 2.239943 0.012483 6 6 0 0.345594 -0.685065 -1.086499 7 1 0 -0.058091 -1.324870 -1.836200 8 6 0 0.345206 0.685019 -1.086153 9 1 0 -0.058359 1.324957 -1.835830 10 8 0 2.001483 0.000078 0.352494 11 6 0 1.455405 -1.146915 -0.221751 12 6 0 1.455183 1.146995 -0.221665 13 8 0 1.868837 -2.239811 0.012503 14 6 0 -0.816004 -0.698472 1.433013 15 1 0 -0.271113 -1.226511 2.190553 16 6 0 -0.815655 0.697859 1.433165 17 1 0 -0.270360 1.225452 2.190711 18 6 0 -2.378328 0.780394 -0.521686 19 1 0 -3.307682 1.128950 -0.083489 20 1 0 -2.343456 1.169993 -1.530114 21 6 0 -2.378309 -0.779913 -0.522282 22 1 0 -3.308091 -1.128863 -0.085336 23 1 0 -2.342529 -1.168696 -1.531016 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2367696 0.8952528 0.6726243 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 824.7353421824 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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 checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=46074651. SCF Done: E(RHF) = -605.610367479 A.U. after 1 cycles Convg = 0.8432D-09 -V/T = 2.0019 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 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=45485437. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 1.41D-13 3.33D-08 XBig12= 4.44D+01 3.52D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.41D-13 3.33D-08 XBig12= 4.18D+00 3.62D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 3.83D-01 1.81D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 1.95D-02 5.77D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 3.00D-03 1.94D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 4.75D-04 7.97D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 7.39D-05 3.58D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 4.86D-06 7.08D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 8.85D-07 3.12D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 7.35D-08 4.53D-05. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 2.23D-09 1.10D-05. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 9.67D-11 2.27D-06. 2 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 1.01D-11 4.49D-07. 1 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 4.12D-13 9.81D-08. 1 vectors produced by pass 14 Test12= 1.41D-13 3.33D-08 XBig12= 2.47D-14 3.64D-08. Inverted reduced A of dimension 40 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. 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 electric field. with respect to dipole field. 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. Will reuse 3 saved solutions. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 9.18D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 7.42D-03 2.07D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 6.13D-05 1.83D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 7.24D-07 1.66D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.63D-09 1.22D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.93D-11 9.42D-07. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.17D-13 6.56D-08. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.04D-15 3.24D-09. Inverted reduced A of dimension 468 with in-core refinement. Isotropic polarizability for W= 0.000000 94.94 Bohr**3. 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 -- -20.52168 -20.46630 -20.46585 -11.35041 -11.34947 Alpha occ. eigenvalues -- -11.22470 -11.22390 -11.22310 -11.22286 -11.20312 Alpha occ. eigenvalues -- -11.20277 -11.19489 -11.19450 -1.50188 -1.43501 Alpha occ. eigenvalues -- -1.38485 -1.18286 -1.11700 -1.05033 -1.04821 Alpha occ. eigenvalues -- -0.94032 -0.88085 -0.85105 -0.83642 -0.79765 Alpha occ. eigenvalues -- -0.73420 -0.69779 -0.69367 -0.68647 -0.65460 Alpha occ. eigenvalues -- -0.65387 -0.63350 -0.61810 -0.61791 -0.60775 Alpha occ. eigenvalues -- -0.57944 -0.57132 -0.55916 -0.53483 -0.51223 Alpha occ. eigenvalues -- -0.50146 -0.48343 -0.46607 -0.45950 -0.43658 Alpha occ. eigenvalues -- -0.36230 -0.32444 Alpha virt. eigenvalues -- 0.07344 0.09473 0.18746 0.22036 0.23631 Alpha virt. eigenvalues -- 0.26846 0.27715 0.28225 0.31406 0.32331 Alpha virt. eigenvalues -- 0.32819 0.32984 0.36296 0.36590 0.36873 Alpha virt. eigenvalues -- 0.38867 0.41153 0.41322 0.42252 0.45856 Alpha virt. eigenvalues -- 0.47894 0.48373 0.56225 0.57576 0.64968 Alpha virt. eigenvalues -- 0.66605 0.68656 0.70559 0.84604 0.86101 Alpha virt. eigenvalues -- 0.87251 0.92492 0.93685 0.94051 0.96636 Alpha virt. eigenvalues -- 0.96721 0.99871 1.00622 1.02605 1.03190 Alpha virt. eigenvalues -- 1.05227 1.09015 1.09031 1.10979 1.13461 Alpha virt. eigenvalues -- 1.15769 1.16324 1.17340 1.20265 1.23274 Alpha virt. eigenvalues -- 1.27402 1.27404 1.27712 1.29184 1.30513 Alpha virt. eigenvalues -- 1.31569 1.34020 1.35599 1.36659 1.38071 Alpha virt. eigenvalues -- 1.39623 1.41431 1.45449 1.49116 1.52606 Alpha virt. eigenvalues -- 1.59561 1.62059 1.69665 1.73412 1.77611 Alpha virt. eigenvalues -- 1.83157 1.87385 1.91082 1.91427 1.94467 Alpha virt. eigenvalues -- 1.94529 1.99510 2.03821 2.04697 2.09452 Alpha virt. eigenvalues -- 2.14135 2.16337 2.42476 2.46602 2.52213 Alpha virt. eigenvalues -- 2.61821 3.24402 3.57073 3.76562 3.94615 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.483652 -0.041086 0.000053 0.395522 -0.001873 -0.020841 2 C -0.041086 5.483065 0.395549 0.000053 0.000004 0.047364 3 H 0.000053 0.395549 0.412493 0.000001 0.000000 -0.011911 4 H 0.395522 0.000053 0.000001 0.412466 0.002110 0.000593 5 O -0.001873 0.000004 0.000000 0.002110 8.142061 0.003745 6 C -0.020841 0.047364 -0.011911 0.000593 0.003745 6.011018 7 H 0.000750 -0.008997 -0.000102 -0.000007 -0.000002 0.388089 8 C 0.047299 -0.020815 0.000591 -0.011960 -0.083309 0.177626 9 H -0.009027 0.000751 -0.000007 -0.000103 -0.000964 -0.024416 10 O -0.001010 -0.001005 0.000036 0.000036 -0.045243 -0.106662 11 C 0.001847 -0.016338 0.001451 -0.000045 -0.001264 0.140873 12 C -0.016407 0.001844 -0.000045 0.001458 0.576664 -0.071521 13 O 0.000004 -0.001869 0.002096 0.000000 -0.000001 -0.083315 14 C -0.108442 0.439898 -0.037546 0.003348 0.000120 -0.016647 15 H 0.002504 -0.035674 -0.001860 -0.000031 0.000000 0.000985 16 C 0.439851 -0.108432 0.003346 -0.037537 -0.001964 -0.030437 17 H -0.035672 0.002504 -0.000031 -0.001859 0.000298 -0.000164 18 C 0.266934 -0.061982 0.002133 -0.031471 0.000014 -0.005415 19 H -0.051915 0.003456 -0.000017 -0.001020 0.000000 0.000032 20 H -0.045969 0.002991 -0.000045 -0.000994 0.000001 0.001093 21 C -0.061987 0.266952 -0.031489 0.002134 0.000000 -0.031794 22 H 0.003457 -0.051884 -0.001020 -0.000017 0.000000 0.001579 23 H 0.002990 -0.045988 -0.000993 -0.000045 0.000000 -0.003334 7 8 9 10 11 12 1 C 0.000750 0.047299 -0.009027 -0.001010 0.001847 -0.016407 2 C -0.008997 -0.020815 0.000751 -0.001005 -0.016338 0.001844 3 H -0.000102 0.000591 -0.000007 0.000036 0.001451 -0.000045 4 H -0.000007 -0.011960 -0.000103 0.000036 -0.000045 0.001458 5 O -0.000002 -0.083309 -0.000964 -0.045243 -0.001264 0.576664 6 C 0.388089 0.177626 -0.024416 -0.106662 0.140873 -0.071521 7 H 0.374421 -0.024428 -0.000081 0.001387 -0.022224 0.002094 8 C -0.024428 6.011256 0.388065 -0.106665 -0.071532 0.140819 9 H -0.000081 0.388065 0.374455 0.001388 0.002093 -0.022243 10 O 0.001387 -0.106665 0.001388 8.630682 0.189855 0.189857 11 C -0.022224 -0.071532 0.002093 0.189855 4.384373 -0.082750 12 C 0.002094 0.140819 -0.022243 0.189857 -0.082750 4.384516 13 O -0.000968 0.003746 -0.000002 -0.045241 0.576676 -0.001264 14 C 0.000214 -0.030425 0.000049 0.002784 -0.022042 0.002652 15 H -0.000006 -0.000164 0.000000 -0.000210 0.000663 0.000058 16 C 0.000049 -0.016710 0.000215 0.002799 0.002648 -0.022069 17 H 0.000000 0.000987 -0.000006 -0.000210 0.000058 0.000664 18 C -0.000224 -0.031821 -0.001195 -0.000012 -0.000004 0.000392 19 H 0.000008 0.001581 0.000018 0.000000 0.000002 -0.000021 20 H -0.000144 -0.003320 0.002397 0.000000 0.000000 0.000054 21 C -0.001190 -0.005438 -0.000225 -0.000012 0.000390 -0.000004 22 H 0.000018 0.000032 0.000008 0.000000 -0.000021 0.000002 23 H 0.002398 0.001097 -0.000144 0.000000 0.000054 0.000000 13 14 15 16 17 18 1 C 0.000004 -0.108442 0.002504 0.439851 -0.035672 0.266934 2 C -0.001869 0.439898 -0.035674 -0.108432 0.002504 -0.061982 3 H 0.002096 -0.037546 -0.001860 0.003346 -0.000031 0.002133 4 H 0.000000 0.003348 -0.000031 -0.037537 -0.001859 -0.031471 5 O -0.000001 0.000120 0.000000 -0.001964 0.000298 0.000014 6 C -0.083315 -0.016647 0.000985 -0.030437 -0.000164 -0.005415 7 H -0.000968 0.000214 -0.000006 0.000049 0.000000 -0.000224 8 C 0.003746 -0.030425 -0.000164 -0.016710 0.000987 -0.031821 9 H -0.000002 0.000049 0.000000 0.000215 -0.000006 -0.001195 10 O -0.045241 0.002784 -0.000210 0.002799 -0.000210 -0.000012 11 C 0.576676 -0.022042 0.000663 0.002648 0.000058 -0.000004 12 C -0.001264 0.002652 0.000058 -0.022069 0.000664 0.000392 13 O 8.142064 -0.001962 0.000298 0.000120 0.000000 0.000000 14 C -0.001962 5.309423 0.401367 0.407220 -0.032212 0.010136 15 H 0.000298 0.401367 0.395645 -0.032208 -0.001393 0.000025 16 C 0.000120 0.407220 -0.032208 5.309448 0.401367 -0.103413 17 H 0.000000 -0.032212 -0.001393 0.401367 0.395636 0.001772 18 C 0.000000 0.010136 0.000025 -0.103413 0.001772 5.441316 19 H 0.000000 0.000044 -0.000005 -0.001010 -0.000041 0.396788 20 H 0.000000 -0.000345 0.000001 0.003980 -0.000021 0.387069 21 C 0.000014 -0.103364 0.001772 0.010138 0.000025 0.231189 22 H 0.000000 -0.001001 -0.000041 0.000041 -0.000005 -0.042600 23 H 0.000001 0.003978 -0.000021 -0.000345 0.000001 -0.037028 19 20 21 22 23 1 C -0.051915 -0.045969 -0.061987 0.003457 0.002990 2 C 0.003456 0.002991 0.266952 -0.051884 -0.045988 3 H -0.000017 -0.000045 -0.031489 -0.001020 -0.000993 4 H -0.001020 -0.000994 0.002134 -0.000017 -0.000045 5 O 0.000000 0.000001 0.000000 0.000000 0.000000 6 C 0.000032 0.001093 -0.031794 0.001579 -0.003334 7 H 0.000008 -0.000144 -0.001190 0.000018 0.002398 8 C 0.001581 -0.003320 -0.005438 0.000032 0.001097 9 H 0.000018 0.002397 -0.000225 0.000008 -0.000144 10 O 0.000000 0.000000 -0.000012 0.000000 0.000000 11 C 0.000002 0.000000 0.000390 -0.000021 0.000054 12 C -0.000021 0.000054 -0.000004 0.000002 0.000000 13 O 0.000000 0.000000 0.000014 0.000000 0.000001 14 C 0.000044 -0.000345 -0.103364 -0.001001 0.003978 15 H -0.000005 0.000001 0.001772 -0.000041 -0.000021 16 C -0.001010 0.003980 0.010138 0.000041 -0.000345 17 H -0.000041 -0.000021 0.000025 -0.000005 0.000001 18 C 0.396788 0.387069 0.231189 -0.042600 -0.037028 19 H 0.473470 -0.026072 -0.042615 -0.005582 0.002065 20 H -0.026072 0.495763 -0.037016 0.002060 -0.004326 21 C -0.042615 -0.037016 5.441371 0.396781 0.387046 22 H -0.005582 0.002060 0.396781 0.473452 -0.026088 23 H 0.002065 -0.004326 0.387046 -0.026088 0.495851 Mulliken atomic charges: 1 1 C -0.250634 2 C -0.250361 3 H 0.267317 4 H 0.267369 5 O -0.590397 6 C -0.366541 7 H 0.288946 8 C -0.366512 9 H 0.288973 10 O -0.712554 11 C 0.915235 12 C 0.915250 13 O -0.590397 14 C -0.227247 15 H 0.268294 16 C -0.227099 17 H 0.268302 18 C -0.422603 19 H 0.250834 20 H 0.222844 21 C -0.422678 22 H 0.250828 23 H 0.222831 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016735 2 C 0.016956 5 O -0.590397 6 C -0.077595 8 C -0.077538 10 O -0.712554 11 C 0.915235 12 C 0.915250 13 O -0.590397 14 C 0.041046 16 C 0.041204 18 C 0.051075 21 C 0.050981 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.004700 2 C -0.004174 3 H 0.038449 4 H 0.038559 5 O -0.769307 6 C -0.115795 7 H 0.073897 8 C -0.115164 9 H 0.073830 10 O -0.864741 11 C 1.195193 12 C 1.195091 13 O -0.769349 14 C -0.135416 15 H 0.078236 16 C -0.135238 17 H 0.078277 18 C 0.079828 19 H -0.002813 20 H -0.005769 21 C 0.079658 22 H -0.002787 23 H -0.005766 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.033859 2 C 0.034275 3 H 0.000000 4 H 0.000000 5 O -0.769307 6 C -0.041898 7 H 0.000000 8 C -0.041334 9 H 0.000000 10 O -0.864741 11 C 1.195193 12 C 1.195091 13 O -0.769349 14 C -0.057179 15 H 0.000000 16 C -0.056961 17 H 0.000000 18 C 0.071247 19 H 0.000000 20 H 0.000000 21 C 0.071105 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1863.2965 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3209 Y= 0.0001 Z= -2.2661 Tot= 6.7148 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1045 YY= -85.0853 ZZ= -71.4860 XY= 0.0022 XZ= -0.4992 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5459 YY= -4.5267 ZZ= 9.0726 XY= 0.0022 XZ= -0.4992 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.1376 YYY= -0.0068 ZZZ= 0.3718 XYY= -31.8192 XXY= 0.0002 XXZ= -12.6307 XZZ= 9.4471 YZZ= -0.0011 YYZ= -2.8834 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.3819 YYYY= -860.8607 ZZZZ= -368.2442 XXXY= 0.0170 XXXZ= -4.7647 YYYX= 0.0164 YYYZ= -0.0091 ZZZX= 24.7288 ZZZY= -0.0041 XXYY= -394.5030 XXZZ= -276.7452 YYZZ= -179.7576 XXYZ= 0.0042 YYXZ= 2.3213 ZZXY= -0.0028 N-N= 8.247353421824D+02 E-N=-3.066623642566D+03 KE= 6.044494740641D+02 Exact polarizability: 93.871 -0.002 108.787 0.043 0.005 82.177 Approx polarizability: 81.084 -0.004 118.994 -0.645 0.009 88.438 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -643.1777 -3.0401 -2.8377 -0.6401 -0.0011 -0.0010 Low frequencies --- -0.0008 65.0547 142.1987 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -643.1777 65.0545 142.1987 Red. masses -- 7.6029 4.1851 7.2211 Frc consts -- 1.8531 0.0104 0.0860 IR Inten -- 36.3840 2.2403 0.6317 Raman Activ -- 83.6180 0.7495 2.3576 Depolar (P) -- 0.5919 0.7500 0.7500 Depolar (U) -- 0.7436 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 0.10 0.27 -0.08 0.03 -0.12 -0.12 -0.07 0.07 2 6 -0.25 -0.10 0.27 0.08 0.03 0.12 0.12 -0.07 -0.07 3 1 -0.11 -0.06 0.11 0.16 0.04 0.19 0.26 -0.04 -0.15 4 1 -0.11 0.06 0.11 -0.16 0.04 -0.19 -0.26 -0.04 0.15 5 8 -0.02 0.00 0.00 0.03 -0.05 0.18 0.32 0.02 -0.15 6 6 0.26 0.11 -0.25 -0.02 0.06 -0.03 -0.02 0.17 -0.04 7 1 -0.21 -0.04 0.15 -0.07 0.11 -0.04 -0.02 0.23 -0.09 8 6 0.26 -0.11 -0.25 0.02 0.06 0.03 0.02 0.17 0.04 9 1 -0.21 0.04 0.15 0.07 0.11 0.04 0.02 0.23 0.08 10 8 0.01 0.00 0.03 0.00 -0.07 0.00 0.00 0.03 0.00 11 6 0.02 0.01 0.00 -0.02 -0.02 -0.09 -0.12 0.08 0.03 12 6 0.02 -0.01 0.00 0.02 -0.02 0.09 0.11 0.08 -0.03 13 8 -0.02 0.00 0.00 -0.03 -0.05 -0.18 -0.32 0.02 0.15 14 6 -0.01 -0.09 -0.05 0.06 0.15 0.05 0.07 -0.09 -0.04 15 1 0.21 0.00 -0.14 0.11 0.26 0.09 0.15 -0.08 -0.09 16 6 -0.01 0.09 -0.05 -0.06 0.15 -0.05 -0.07 -0.09 0.04 17 1 0.21 0.00 -0.14 -0.11 0.26 -0.09 -0.15 -0.08 0.09 18 6 0.01 0.00 0.01 0.00 -0.11 -0.13 -0.02 -0.14 -0.03 19 1 -0.07 -0.03 -0.14 -0.05 -0.04 -0.28 -0.07 -0.14 -0.14 20 1 0.12 0.01 0.01 0.09 -0.28 -0.19 0.08 -0.17 -0.03 21 6 0.01 0.00 0.01 0.00 -0.11 0.13 0.02 -0.14 0.03 22 1 -0.07 0.03 -0.14 0.05 -0.04 0.28 0.07 -0.14 0.14 23 1 0.12 -0.01 0.01 -0.09 -0.28 0.19 -0.08 -0.17 0.03 4 5 6 A A A Frequencies -- 152.8944 191.8750 200.0321 Red. masses -- 7.0015 14.8295 2.2359 Frc consts -- 0.0964 0.3217 0.0527 IR Inten -- 6.1182 0.9853 0.9039 Raman Activ -- 0.7417 0.2291 0.6791 Depolar (P) -- 0.2347 0.3785 0.7500 Depolar (U) -- 0.3802 0.5491 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.01 0.06 -0.03 0.00 0.00 0.09 -0.05 -0.01 2 6 -0.14 -0.01 0.06 -0.03 0.00 0.00 -0.09 -0.05 0.01 3 1 -0.16 -0.01 0.09 0.00 0.01 0.00 -0.12 -0.05 -0.03 4 1 -0.16 0.01 0.09 0.00 -0.01 0.00 0.12 -0.05 0.03 5 8 0.23 -0.02 -0.16 -0.24 0.07 0.28 -0.02 0.04 -0.01 6 6 -0.03 0.00 0.16 0.00 0.00 0.04 0.00 0.01 -0.01 7 1 -0.06 0.01 0.17 -0.08 -0.01 0.10 -0.01 0.02 -0.01 8 6 -0.03 0.00 0.16 0.00 0.00 0.04 0.00 0.01 0.01 9 1 -0.06 -0.01 0.17 -0.08 0.01 0.10 0.01 0.02 0.01 10 8 0.17 0.00 -0.06 0.55 0.00 -0.55 0.00 0.04 0.00 11 6 0.11 0.01 -0.01 0.09 -0.01 -0.05 0.00 0.03 0.00 12 6 0.11 -0.01 -0.01 0.09 0.01 -0.05 0.00 0.03 0.00 13 8 0.23 0.02 -0.16 -0.24 -0.07 0.28 0.02 0.04 0.01 14 6 -0.25 0.00 0.10 -0.08 0.00 0.02 -0.01 -0.08 -0.01 15 1 -0.35 0.00 0.17 -0.11 -0.01 0.04 0.01 -0.10 -0.03 16 6 -0.25 0.00 0.10 -0.08 0.00 0.02 0.01 -0.08 0.01 17 1 -0.35 0.00 0.17 -0.11 0.01 0.04 -0.01 -0.10 0.03 18 6 -0.05 0.00 -0.07 -0.01 0.00 -0.03 0.13 0.02 -0.13 19 1 -0.10 0.00 -0.17 -0.02 0.00 -0.06 0.11 0.25 -0.37 20 1 0.06 0.00 -0.06 0.02 0.00 -0.03 0.39 -0.14 -0.18 21 6 -0.05 0.00 -0.07 -0.01 0.00 -0.03 -0.13 0.02 0.13 22 1 -0.10 0.00 -0.17 -0.02 0.00 -0.06 -0.11 0.25 0.37 23 1 0.06 0.00 -0.06 0.02 0.00 -0.03 -0.39 -0.14 0.18 7 8 9 A A A Frequencies -- 260.5984 262.6658 405.2626 Red. masses -- 3.6304 3.9770 3.3741 Frc consts -- 0.1453 0.1617 0.3265 IR Inten -- 0.9951 4.2389 0.8112 Raman Activ -- 1.6064 4.9799 12.0028 Depolar (P) -- 0.7498 0.6487 0.4779 Depolar (U) -- 0.8570 0.7869 0.6467 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.09 -0.16 -0.09 0.00 -0.09 -0.10 0.02 0.05 2 6 -0.19 -0.09 0.16 -0.08 0.00 -0.10 -0.10 -0.02 0.05 3 1 -0.22 -0.10 0.23 -0.10 0.00 -0.12 -0.17 -0.03 0.09 4 1 0.21 -0.10 -0.24 -0.11 0.00 -0.11 -0.17 0.03 0.09 5 8 0.06 0.04 0.03 0.10 -0.02 0.06 -0.03 0.02 -0.05 6 6 0.03 0.07 -0.05 0.04 -0.01 0.03 -0.09 0.01 0.16 7 1 -0.02 0.08 -0.02 0.08 0.00 -0.01 -0.11 0.00 0.18 8 6 -0.03 0.07 0.05 0.04 0.00 0.02 -0.09 -0.01 0.16 9 1 0.03 0.08 0.02 0.08 -0.01 -0.01 -0.11 0.00 0.18 10 8 0.00 0.04 0.00 0.06 0.00 0.02 0.05 0.00 0.02 11 6 -0.04 0.05 -0.03 0.06 0.00 0.04 -0.03 0.00 0.05 12 6 0.04 0.05 0.03 0.06 0.00 0.04 -0.03 0.00 0.05 13 8 -0.06 0.04 -0.03 0.10 0.02 0.07 -0.03 -0.02 -0.05 14 6 -0.11 -0.01 0.08 0.06 0.00 -0.15 0.18 0.00 -0.08 15 1 -0.20 -0.01 0.14 0.18 0.00 -0.24 0.34 -0.01 -0.21 16 6 0.11 -0.01 -0.08 0.06 0.00 -0.15 0.18 0.00 -0.08 17 1 0.21 -0.01 -0.15 0.18 0.00 -0.23 0.34 0.01 -0.21 18 6 0.00 -0.08 0.06 -0.23 0.00 0.09 0.03 -0.01 -0.11 19 1 0.11 -0.11 0.33 -0.15 0.02 0.25 -0.06 0.01 -0.30 20 1 -0.26 -0.02 0.07 -0.39 0.00 0.08 0.22 -0.01 -0.10 21 6 0.00 -0.08 -0.06 -0.23 0.00 0.09 0.03 0.01 -0.11 22 1 -0.12 -0.11 -0.32 -0.14 -0.01 0.26 -0.06 -0.01 -0.30 23 1 0.25 -0.02 -0.07 -0.40 0.00 0.08 0.22 0.01 -0.10 10 11 12 A A A Frequencies -- 438.3324 492.0846 594.3437 Red. masses -- 9.3699 6.0611 5.4983 Frc consts -- 1.0607 0.8647 1.1443 IR Inten -- 13.0754 1.9690 1.4463 Raman Activ -- 1.2350 9.6677 2.2528 Depolar (P) -- 0.7466 0.7500 0.7500 Depolar (U) -- 0.8549 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.07 0.00 -0.01 0.05 0.11 0.06 0.12 2 6 -0.04 0.00 0.07 0.00 -0.01 -0.05 -0.11 0.06 -0.12 3 1 -0.12 -0.02 0.12 0.00 -0.02 0.00 0.08 0.08 0.07 4 1 -0.12 0.02 0.12 0.00 -0.02 0.00 -0.08 0.08 -0.07 5 8 0.25 -0.22 0.25 0.03 0.04 0.14 -0.08 0.00 -0.06 6 6 -0.18 -0.03 -0.09 -0.22 -0.04 0.30 -0.05 0.06 -0.05 7 1 -0.27 0.01 -0.07 -0.19 -0.20 0.41 -0.09 0.16 -0.11 8 6 -0.18 0.03 -0.09 0.22 -0.04 -0.29 0.05 0.06 0.05 9 1 -0.27 -0.01 -0.07 0.19 -0.20 -0.41 0.09 0.16 0.11 10 8 -0.21 0.00 -0.24 0.00 0.06 0.00 0.00 -0.06 0.00 11 6 -0.08 0.01 -0.09 -0.12 0.07 0.16 -0.02 -0.05 -0.03 12 6 -0.08 -0.01 -0.09 0.12 0.07 -0.16 0.02 -0.05 0.03 13 8 0.25 0.22 0.25 -0.03 0.04 -0.14 0.08 0.00 0.06 14 6 0.06 0.00 0.02 -0.07 -0.01 0.00 -0.06 0.18 -0.18 15 1 0.09 -0.01 -0.01 -0.15 -0.06 0.02 0.00 0.04 -0.31 16 6 0.06 0.00 0.02 0.07 -0.01 0.00 0.06 0.18 0.18 17 1 0.09 0.01 -0.01 0.14 -0.06 -0.02 0.00 0.04 0.31 18 6 0.05 0.00 -0.06 0.03 -0.07 0.02 0.16 -0.20 0.10 19 1 -0.02 0.00 -0.21 0.03 -0.07 0.01 0.18 -0.13 0.08 20 1 0.20 0.00 -0.06 0.05 -0.06 0.03 0.20 -0.15 0.13 21 6 0.05 0.00 -0.06 -0.03 -0.07 -0.02 -0.16 -0.20 -0.10 22 1 -0.02 0.00 -0.21 -0.03 -0.07 -0.01 -0.18 -0.13 -0.08 23 1 0.20 0.00 -0.06 -0.05 -0.06 -0.03 -0.20 -0.15 -0.13 13 14 15 A A A Frequencies -- 618.5633 636.1250 649.4720 Red. masses -- 2.7276 5.6488 4.4067 Frc consts -- 0.6149 1.3468 1.0952 IR Inten -- 0.1339 0.0784 5.3753 Raman Activ -- 3.7762 13.7914 2.0615 Depolar (P) -- 0.7500 0.2685 0.7500 Depolar (U) -- 0.8571 0.4234 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.03 0.06 0.03 0.29 -0.02 -0.01 0.04 0.08 2 6 0.10 0.03 -0.06 0.03 -0.29 -0.02 0.01 0.04 -0.08 3 1 0.03 0.02 -0.02 0.17 -0.27 -0.05 0.02 0.03 0.03 4 1 -0.03 0.02 0.02 0.17 0.27 -0.05 -0.02 0.03 -0.03 5 8 -0.04 0.01 -0.04 0.00 -0.07 -0.01 0.13 -0.04 0.08 6 6 -0.05 0.05 -0.03 -0.06 0.02 0.06 0.19 -0.12 -0.01 7 1 -0.05 0.14 -0.11 -0.14 -0.01 0.14 0.38 -0.28 0.03 8 6 0.05 0.05 0.03 -0.06 -0.02 0.06 -0.19 -0.12 0.01 9 1 0.05 0.14 0.11 -0.14 0.01 0.14 -0.38 -0.28 -0.03 10 8 0.00 -0.04 0.00 0.03 0.00 -0.01 0.00 0.10 0.00 11 6 -0.02 -0.03 -0.04 -0.04 0.05 0.04 0.15 0.09 0.04 12 6 0.02 -0.03 0.04 -0.04 -0.05 0.04 -0.15 0.09 -0.04 13 8 0.04 0.01 0.04 0.00 0.07 -0.01 -0.13 -0.04 -0.08 14 6 -0.20 -0.02 0.10 -0.11 -0.03 -0.20 -0.12 0.06 -0.02 15 1 -0.48 -0.07 0.27 -0.04 0.20 -0.09 -0.25 -0.02 0.02 16 6 0.20 -0.02 -0.10 -0.12 0.03 -0.20 0.12 0.06 0.02 17 1 0.48 -0.07 -0.27 -0.05 -0.20 -0.09 0.25 -0.02 -0.02 18 6 -0.04 -0.01 -0.01 0.16 0.06 0.12 0.04 -0.05 0.02 19 1 -0.13 -0.02 -0.20 0.15 -0.11 0.22 -0.02 -0.02 -0.14 20 1 0.14 -0.05 -0.02 -0.09 -0.02 0.08 0.19 -0.07 0.02 21 6 0.04 -0.01 0.02 0.16 -0.06 0.12 -0.04 -0.05 -0.02 22 1 0.13 -0.02 0.21 0.15 0.11 0.22 0.02 -0.02 0.14 23 1 -0.14 -0.05 0.02 -0.09 0.02 0.08 -0.19 -0.07 -0.02 16 17 18 A A A Frequencies -- 684.5734 799.7582 815.8991 Red. masses -- 10.3677 8.4709 3.1879 Frc consts -- 2.8627 3.1923 1.2504 IR Inten -- 2.7105 15.0789 59.6207 Raman Activ -- 11.0810 0.5362 2.5471 Depolar (P) -- 0.1365 0.7500 0.3516 Depolar (U) -- 0.2402 0.8571 0.5203 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 0.01 0.02 0.00 -0.02 0.01 0.00 0.00 2 6 -0.02 -0.11 0.01 -0.02 0.00 0.02 0.01 0.00 0.00 3 1 -0.11 -0.14 0.11 0.07 0.02 -0.09 0.23 0.05 -0.12 4 1 -0.11 0.14 0.11 -0.07 0.02 0.09 0.23 -0.05 -0.12 5 8 0.10 0.39 0.07 -0.08 -0.22 -0.01 -0.05 -0.01 0.05 6 6 0.00 -0.05 0.05 0.13 0.36 0.14 -0.04 0.01 0.04 7 1 -0.21 0.22 -0.07 0.04 0.31 0.24 -0.42 -0.03 0.29 8 6 0.00 0.05 0.05 -0.13 0.36 -0.14 -0.04 -0.01 0.04 9 1 -0.21 -0.22 -0.07 -0.03 0.31 -0.25 -0.42 0.03 0.29 10 8 -0.23 0.00 -0.11 0.00 -0.03 0.00 -0.05 0.00 0.13 11 6 0.04 -0.35 -0.07 0.17 -0.04 0.26 0.18 0.04 -0.20 12 6 0.04 0.35 -0.07 -0.17 -0.04 -0.26 0.18 -0.04 -0.20 13 8 0.10 -0.39 0.07 0.08 -0.22 0.01 -0.05 0.01 0.05 14 6 -0.02 0.00 -0.06 -0.01 -0.03 0.02 -0.04 -0.01 0.01 15 1 -0.05 0.07 0.01 -0.03 -0.03 0.04 0.22 0.04 -0.14 16 6 -0.02 0.00 -0.06 0.01 -0.03 -0.02 -0.04 0.01 0.01 17 1 -0.05 -0.07 0.01 0.03 -0.03 -0.03 0.22 -0.04 -0.14 18 6 0.04 0.02 0.03 0.00 0.00 -0.02 -0.02 0.03 -0.01 19 1 0.01 -0.02 0.00 0.03 0.00 0.03 -0.03 0.03 -0.04 20 1 0.01 -0.02 0.01 -0.05 -0.02 -0.02 0.01 0.01 -0.02 21 6 0.04 -0.02 0.03 0.00 0.00 0.02 -0.02 -0.03 -0.01 22 1 0.01 0.02 0.00 -0.03 0.00 -0.03 -0.03 -0.03 -0.04 23 1 0.01 0.02 0.01 0.05 -0.02 0.02 0.01 -0.01 -0.02 19 20 21 A A A Frequencies -- 832.0350 844.5003 862.0552 Red. masses -- 1.4375 7.7610 3.5195 Frc consts -- 0.5863 3.2611 1.5410 IR Inten -- 20.2135 0.2429 2.7510 Raman Activ -- 8.0186 13.4712 19.8453 Depolar (P) -- 0.2259 0.7500 0.0035 Depolar (U) -- 0.3685 0.8571 0.0071 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.01 -0.01 0.01 0.01 0.08 0.16 0.06 2 6 0.01 0.05 -0.01 0.01 0.01 -0.01 0.08 -0.16 0.06 3 1 0.41 0.13 -0.29 0.00 0.01 -0.01 0.31 -0.14 0.13 4 1 0.41 -0.13 -0.29 0.00 0.01 0.01 0.31 0.14 0.13 5 8 0.03 0.01 -0.01 -0.08 0.04 0.09 0.00 0.00 0.00 6 6 0.02 0.03 0.01 0.15 -0.02 -0.19 0.00 -0.02 -0.01 7 1 -0.16 0.01 0.12 0.33 -0.05 -0.27 0.23 0.03 -0.18 8 6 0.02 -0.03 0.01 -0.15 -0.02 0.19 0.00 0.02 -0.01 9 1 -0.16 -0.01 0.12 -0.33 -0.05 0.26 0.23 -0.03 -0.18 10 8 0.00 0.00 -0.05 0.00 -0.01 0.00 0.01 0.00 0.00 11 6 -0.06 -0.02 0.06 -0.34 -0.04 0.32 0.00 0.00 0.00 12 6 -0.06 0.02 0.06 0.34 -0.04 -0.32 0.00 0.00 0.00 13 8 0.03 -0.01 -0.01 0.08 0.04 -0.09 0.00 0.00 0.00 14 6 -0.05 -0.02 0.03 0.00 0.02 -0.02 0.04 0.00 0.07 15 1 0.35 0.02 -0.22 -0.04 0.00 0.00 0.08 0.09 0.11 16 6 -0.05 0.02 0.03 0.00 0.02 0.02 0.04 0.00 0.07 17 1 0.35 -0.02 -0.22 0.04 0.00 0.00 0.08 -0.09 0.11 18 6 0.00 0.02 -0.01 -0.03 0.00 0.00 -0.15 0.20 -0.10 19 1 0.00 0.00 0.01 -0.07 -0.01 -0.08 -0.18 0.21 -0.16 20 1 0.00 0.04 0.00 0.04 -0.02 -0.01 -0.03 0.16 -0.11 21 6 0.00 -0.02 -0.01 0.03 0.00 0.00 -0.15 -0.20 -0.10 22 1 0.00 0.00 0.01 0.07 -0.01 0.08 -0.18 -0.21 -0.16 23 1 0.00 -0.04 0.00 -0.04 -0.02 0.01 -0.03 -0.16 -0.11 22 23 24 A A A Frequencies -- 886.6421 932.0464 952.8679 Red. masses -- 1.2228 7.8644 1.7250 Frc consts -- 0.5664 4.0252 0.9228 IR Inten -- 24.3666 1.4003 7.0076 Raman Activ -- 5.8008 5.1817 3.2490 Depolar (P) -- 0.6524 0.6502 0.7500 Depolar (U) -- 0.7897 0.7880 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.01 0.00 0.00 0.02 -0.02 0.02 2 6 0.01 0.01 0.01 -0.02 0.00 0.00 -0.02 -0.02 -0.02 3 1 -0.04 0.00 0.08 -0.05 -0.01 0.03 -0.48 -0.11 0.29 4 1 -0.04 0.00 0.08 -0.05 0.01 0.03 0.48 -0.12 -0.29 5 8 0.00 0.00 0.00 -0.07 -0.09 -0.03 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.29 0.02 0.28 -0.01 0.02 0.01 7 1 -0.21 -0.03 0.15 0.39 0.18 0.12 -0.03 0.02 0.02 8 6 0.00 -0.01 0.00 0.29 -0.02 0.28 0.01 0.02 -0.01 9 1 -0.21 0.03 0.15 0.39 -0.18 0.12 0.02 0.02 -0.02 10 8 0.00 0.00 0.00 -0.31 0.00 -0.26 0.00 0.00 0.00 11 6 -0.01 0.00 0.01 0.01 0.07 -0.09 0.01 0.00 -0.01 12 6 -0.01 0.00 0.01 0.01 -0.07 -0.09 -0.01 0.00 0.01 13 8 0.00 0.00 0.00 -0.07 0.09 -0.03 0.00 0.00 0.00 14 6 0.03 -0.01 0.01 0.00 0.00 0.00 0.02 0.03 -0.11 15 1 -0.11 -0.06 0.07 -0.01 -0.01 0.00 -0.19 -0.09 -0.05 16 6 0.03 0.01 0.01 0.00 0.00 0.00 -0.02 0.03 0.11 17 1 -0.11 0.06 0.07 -0.01 0.01 0.00 0.19 -0.09 0.05 18 6 0.02 0.02 -0.08 -0.01 0.00 -0.01 -0.12 0.01 -0.03 19 1 0.10 -0.24 0.31 0.02 -0.04 0.09 -0.20 -0.04 -0.18 20 1 -0.35 0.33 0.02 -0.09 0.07 0.01 0.02 -0.08 -0.06 21 6 0.02 -0.02 -0.08 -0.01 0.00 -0.01 0.12 0.01 0.03 22 1 0.10 0.24 0.31 0.02 0.04 0.09 0.20 -0.04 0.18 23 1 -0.35 -0.33 0.02 -0.09 -0.07 0.01 -0.02 -0.08 0.06 25 26 27 A A A Frequencies -- 961.0417 961.7858 1014.0390 Red. masses -- 2.3841 1.2686 7.5531 Frc consts -- 1.2974 0.6914 4.5760 IR Inten -- 0.7324 69.6657 95.5328 Raman Activ -- 2.9864 10.4295 0.2227 Depolar (P) -- 0.7483 0.4164 0.7500 Depolar (U) -- 0.8560 0.5880 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.16 0.01 -0.05 0.00 0.01 0.01 0.03 0.00 2 6 -0.11 0.16 0.00 -0.05 -0.01 0.01 -0.01 0.03 0.00 3 1 0.08 0.22 -0.31 -0.04 0.00 0.03 -0.05 0.03 -0.03 4 1 -0.08 0.22 0.31 -0.04 -0.01 0.01 0.05 0.03 0.03 5 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 -0.17 0.03 6 6 0.02 -0.01 0.00 -0.04 -0.02 0.00 -0.15 -0.05 -0.12 7 1 -0.03 -0.06 0.07 0.37 0.08 -0.32 -0.26 0.27 -0.34 8 6 -0.02 -0.01 0.00 -0.03 0.02 0.00 0.15 -0.05 0.12 9 1 0.06 -0.06 -0.09 0.37 -0.08 -0.32 0.26 0.27 0.34 10 8 0.00 -0.01 0.00 0.01 0.00 0.02 0.00 0.54 0.00 11 6 -0.01 0.00 -0.02 0.02 0.00 -0.03 0.01 -0.12 0.03 12 6 0.01 0.00 0.02 0.02 0.00 -0.03 -0.01 -0.12 -0.03 13 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 -0.17 -0.03 14 6 -0.04 -0.06 0.01 -0.04 0.02 0.03 0.02 -0.01 0.01 15 1 0.13 -0.20 -0.22 0.32 0.07 -0.19 0.01 -0.02 0.01 16 6 0.04 -0.07 0.00 -0.04 -0.01 0.03 -0.02 -0.01 -0.01 17 1 -0.10 -0.20 0.20 0.32 -0.06 -0.20 -0.02 -0.02 -0.01 18 6 -0.08 -0.05 -0.10 0.05 0.00 -0.01 0.00 -0.01 -0.01 19 1 -0.07 -0.18 0.01 0.03 -0.20 0.12 0.01 -0.04 0.04 20 1 -0.27 -0.20 -0.16 -0.08 0.17 0.05 -0.06 -0.02 -0.02 21 6 0.08 -0.05 0.09 0.05 0.00 -0.01 0.00 -0.01 0.01 22 1 0.08 -0.17 0.00 0.03 0.21 0.12 -0.01 -0.04 -0.04 23 1 0.26 -0.21 0.16 -0.10 -0.16 0.05 0.06 -0.02 0.01 28 29 30 A A A Frequencies -- 1072.3759 1073.3885 1105.5183 Red. masses -- 2.8717 1.5543 2.1448 Frc consts -- 1.9457 1.0551 1.5444 IR Inten -- 9.6932 16.1163 30.7733 Raman Activ -- 8.8787 9.0013 0.0222 Depolar (P) -- 0.2974 0.7493 0.7439 Depolar (U) -- 0.4585 0.8567 0.8531 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.14 0.02 -0.01 0.06 0.02 -0.01 0.11 0.00 2 6 -0.01 0.14 0.02 0.01 0.06 -0.02 0.01 0.11 0.00 3 1 -0.03 0.11 0.43 -0.27 0.01 0.10 -0.21 0.07 0.08 4 1 -0.05 -0.11 0.44 0.27 0.01 -0.08 0.21 0.07 -0.07 5 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 -0.01 -0.07 -0.01 0.01 0.07 0.02 0.00 7 1 -0.03 -0.09 0.08 0.38 0.15 -0.39 -0.22 -0.14 0.30 8 6 0.01 0.01 -0.01 0.07 -0.01 -0.01 -0.07 0.02 0.00 9 1 -0.01 0.08 0.06 -0.38 0.15 0.39 0.22 -0.14 -0.29 10 8 0.00 0.00 -0.01 0.00 -0.06 0.00 0.00 0.03 0.00 11 6 -0.01 0.00 0.01 0.05 0.03 0.04 -0.04 -0.03 -0.04 12 6 0.00 0.00 0.01 -0.05 0.03 -0.04 0.04 -0.03 0.04 13 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 14 6 -0.05 0.13 -0.11 0.05 -0.03 0.03 0.13 -0.05 0.04 15 1 -0.04 0.13 -0.13 -0.07 -0.03 0.12 -0.32 -0.11 0.32 16 6 -0.05 -0.12 -0.10 -0.05 -0.03 -0.03 -0.13 -0.05 -0.04 17 1 -0.04 -0.13 -0.12 0.07 -0.03 -0.12 0.33 -0.11 -0.32 18 6 0.04 0.18 0.05 0.05 -0.02 -0.02 0.06 -0.04 0.07 19 1 0.05 0.25 0.02 0.10 -0.05 0.12 0.01 -0.06 -0.03 20 1 0.20 0.24 0.08 -0.15 -0.02 -0.03 0.10 -0.06 0.06 21 6 0.04 -0.17 0.05 -0.05 -0.03 0.02 -0.06 -0.04 -0.07 22 1 0.06 -0.24 0.03 -0.10 -0.06 -0.12 -0.01 -0.06 0.03 23 1 0.19 -0.24 0.08 0.15 -0.03 0.03 -0.10 -0.06 -0.07 31 32 33 A A A Frequencies -- 1119.9556 1148.3738 1164.4562 Red. masses -- 1.3559 1.5208 1.4041 Frc consts -- 1.0020 1.1817 1.1217 IR Inten -- 5.4279 0.3986 18.3830 Raman Activ -- 1.4020 0.9259 18.1012 Depolar (P) -- 0.1753 0.7500 0.3007 Depolar (U) -- 0.2983 0.8571 0.4624 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.02 0.00 -0.04 0.00 0.05 -0.01 0.01 2 6 0.07 -0.02 -0.02 0.00 -0.04 0.00 0.05 0.01 0.01 3 1 -0.30 -0.11 0.30 0.24 0.01 -0.12 -0.09 -0.03 0.20 4 1 -0.30 0.11 0.30 -0.24 0.01 0.12 -0.09 0.03 0.20 5 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 6 6 0.02 -0.04 -0.02 -0.01 -0.02 -0.03 0.03 0.07 0.02 7 1 -0.04 -0.27 0.21 -0.17 0.01 0.04 -0.25 0.54 -0.22 8 6 0.02 0.04 -0.02 0.01 -0.02 0.03 0.03 -0.07 0.02 9 1 -0.04 0.27 0.21 0.17 0.01 -0.04 -0.25 -0.54 -0.22 10 8 -0.01 0.00 -0.02 0.00 -0.02 0.00 0.05 0.00 0.04 11 6 0.00 0.00 0.02 0.02 0.02 0.02 -0.05 -0.02 -0.03 12 6 0.00 0.00 0.02 -0.02 0.02 -0.02 -0.05 0.02 -0.03 13 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 14 6 -0.05 0.01 0.03 0.03 0.03 -0.08 -0.02 0.02 -0.01 15 1 0.33 0.14 -0.15 -0.45 -0.07 0.18 0.09 0.10 -0.04 16 6 -0.05 -0.01 0.03 -0.03 0.03 0.08 -0.02 -0.02 -0.01 17 1 0.33 -0.14 -0.15 0.45 -0.07 -0.18 0.09 -0.10 -0.04 18 6 -0.02 -0.05 -0.02 0.02 0.02 -0.10 -0.02 -0.03 -0.02 19 1 0.02 0.03 0.01 0.14 -0.03 0.20 0.02 0.05 0.01 20 1 -0.08 -0.12 -0.05 -0.25 0.07 -0.08 -0.04 -0.07 -0.03 21 6 -0.02 0.05 -0.02 -0.02 0.02 0.10 -0.02 0.03 -0.02 22 1 0.02 -0.03 0.01 -0.14 -0.03 -0.20 0.02 -0.05 0.01 23 1 -0.08 0.12 -0.05 0.25 0.07 0.08 -0.04 0.07 -0.03 34 35 36 A A A Frequencies -- 1167.0378 1181.7759 1185.9053 Red. masses -- 2.4010 1.8462 1.6209 Frc consts -- 1.9267 1.5191 1.3431 IR Inten -- 64.9571 1.5973 1.8867 Raman Activ -- 0.9556 9.7673 1.3278 Depolar (P) -- 0.7500 0.3957 0.7500 Depolar (U) -- 0.8571 0.5670 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 0.01 0.00 0.08 -0.09 0.01 0.05 2 6 0.01 -0.03 -0.01 0.01 0.00 0.08 0.09 0.01 -0.05 3 1 0.06 -0.02 -0.05 0.43 0.07 0.11 -0.32 -0.08 0.24 4 1 -0.06 -0.02 0.05 0.42 -0.07 0.11 0.32 -0.08 -0.24 5 8 -0.01 -0.01 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.05 0.05 0.12 -0.01 -0.01 0.00 0.04 0.01 -0.02 7 1 0.60 -0.14 -0.02 0.09 -0.10 0.01 -0.19 -0.08 0.18 8 6 -0.05 0.05 -0.12 -0.01 0.01 0.00 -0.04 0.01 0.02 9 1 -0.60 -0.14 0.02 0.09 0.10 0.01 0.19 -0.08 -0.18 10 8 0.00 0.09 0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 11 6 -0.10 -0.09 -0.12 0.01 0.01 0.00 -0.01 -0.01 0.00 12 6 0.10 -0.09 0.12 0.01 -0.01 0.00 0.01 -0.01 0.00 13 8 0.01 -0.01 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 0.00 0.02 -0.03 0.00 0.11 -0.07 -0.06 -0.01 0.02 15 1 -0.11 0.01 0.04 -0.08 0.37 0.15 0.23 0.03 -0.16 16 6 0.00 0.02 0.03 0.00 -0.11 -0.07 0.06 -0.01 -0.02 17 1 0.11 0.01 -0.04 -0.08 -0.37 0.15 -0.23 0.03 0.16 18 6 0.02 0.01 -0.05 -0.03 -0.11 -0.03 0.07 0.00 -0.08 19 1 0.07 -0.01 0.08 -0.09 -0.25 -0.04 0.16 -0.09 0.21 20 1 -0.14 0.04 -0.04 -0.07 -0.08 -0.02 -0.23 0.11 -0.04 21 6 -0.02 0.01 0.05 -0.03 0.11 -0.03 -0.07 0.00 0.08 22 1 -0.07 -0.01 -0.08 -0.09 0.25 -0.04 -0.16 -0.09 -0.21 23 1 0.14 0.03 0.04 -0.07 0.08 -0.02 0.23 0.11 0.04 37 38 39 A A A Frequencies -- 1301.8636 1310.4532 1324.8400 Red. masses -- 1.2272 2.4271 1.4247 Frc consts -- 1.2254 2.4557 1.4734 IR Inten -- 1.7971 234.5403 84.3127 Raman Activ -- 12.0645 49.5198 2.6767 Depolar (P) -- 0.7500 0.2576 0.2459 Depolar (U) -- 0.8571 0.4096 0.3947 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.06 -0.02 0.01 -0.03 0.01 0.00 -0.01 2 6 -0.03 -0.04 -0.06 -0.02 -0.01 -0.03 0.01 0.00 -0.01 3 1 -0.29 -0.05 -0.46 -0.18 -0.02 -0.31 -0.26 -0.02 -0.29 4 1 0.29 -0.06 0.46 -0.18 0.02 -0.31 -0.26 0.02 -0.29 5 8 0.00 0.00 0.00 0.02 -0.03 0.02 -0.01 0.01 -0.01 6 6 0.01 0.00 0.00 0.07 -0.05 0.03 -0.02 0.02 -0.03 7 1 -0.05 -0.01 0.03 0.02 -0.18 0.16 -0.14 0.14 -0.06 8 6 -0.01 0.00 0.00 0.07 0.05 0.03 -0.02 -0.02 -0.03 9 1 0.05 -0.01 -0.03 0.02 0.18 0.16 -0.14 -0.14 -0.06 10 8 0.00 0.00 0.00 0.09 0.00 0.08 -0.05 0.00 -0.05 11 6 0.00 0.00 0.00 -0.14 -0.07 -0.12 0.08 0.04 0.08 12 6 0.00 0.00 0.00 -0.14 0.07 -0.12 0.08 -0.04 0.08 13 8 0.00 0.00 0.00 0.02 0.03 0.02 -0.01 -0.01 -0.01 14 6 0.01 0.04 0.03 0.02 0.04 0.02 0.00 0.02 0.01 15 1 0.07 0.35 0.21 0.06 0.37 0.22 0.09 0.38 0.20 16 6 -0.01 0.04 -0.03 0.02 -0.04 0.02 0.00 -0.02 0.01 17 1 -0.07 0.35 -0.21 0.06 -0.37 0.22 0.09 -0.38 0.20 18 6 -0.01 -0.01 -0.01 0.00 0.01 0.01 -0.01 0.00 0.00 19 1 -0.03 -0.09 0.00 -0.05 -0.05 -0.04 -0.02 0.02 -0.03 20 1 -0.02 -0.04 -0.02 0.11 0.19 0.08 0.14 0.25 0.10 21 6 0.01 -0.01 0.01 0.00 -0.02 0.01 -0.01 0.00 0.00 22 1 0.03 -0.09 0.00 -0.05 0.05 -0.04 -0.02 -0.02 -0.03 23 1 0.02 -0.03 0.02 0.11 -0.19 0.08 0.14 -0.25 0.10 40 41 42 A A A Frequencies -- 1382.0583 1411.5979 1429.9961 Red. masses -- 1.1092 1.7973 1.0827 Frc consts -- 1.2483 2.1101 1.3045 IR Inten -- 3.9767 17.9931 1.2279 Raman Activ -- 9.9098 39.8362 5.5633 Depolar (P) -- 0.6916 0.2821 0.7498 Depolar (U) -- 0.8177 0.4401 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.03 0.08 0.00 0.07 0.02 0.00 -0.02 2 6 -0.03 0.01 0.03 0.08 0.00 0.07 -0.02 0.00 0.02 3 1 -0.01 0.03 -0.14 -0.02 0.00 -0.04 0.03 0.01 0.01 4 1 -0.01 -0.03 -0.14 -0.02 0.00 -0.04 -0.03 0.01 -0.01 5 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 6 6 -0.02 0.01 0.01 -0.02 0.03 0.02 0.00 -0.01 0.01 7 1 0.09 -0.04 -0.01 0.18 -0.10 0.02 0.00 0.06 -0.04 8 6 -0.02 -0.01 0.01 -0.02 -0.03 0.02 0.00 -0.01 -0.01 9 1 0.09 0.04 -0.01 0.18 0.10 0.02 0.00 0.06 0.04 10 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 11 6 0.00 0.00 -0.01 -0.01 -0.01 -0.03 0.00 0.00 0.00 12 6 0.00 0.00 -0.01 -0.01 0.01 -0.03 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 14 6 0.01 0.01 0.00 -0.04 -0.07 -0.07 0.01 0.00 0.01 15 1 0.03 0.16 0.09 -0.05 -0.13 -0.10 0.00 -0.03 -0.01 16 6 0.01 -0.01 0.00 -0.04 0.07 -0.07 -0.01 0.00 -0.01 17 1 0.03 -0.16 0.09 -0.05 0.13 -0.10 0.00 -0.03 0.01 18 6 0.02 0.00 -0.04 -0.05 -0.09 -0.02 0.03 0.00 -0.04 19 1 0.30 0.43 0.23 0.12 0.25 0.09 -0.18 -0.45 -0.12 20 1 -0.18 -0.22 -0.13 0.26 0.45 0.19 0.13 0.45 0.13 21 6 0.02 0.00 -0.04 -0.06 0.09 -0.02 -0.02 0.00 0.04 22 1 0.30 -0.43 0.23 0.13 -0.26 0.09 0.18 -0.45 0.12 23 1 -0.18 0.22 -0.13 0.26 -0.44 0.19 -0.14 0.45 -0.13 43 44 45 A A A Frequencies -- 1456.9736 1517.2393 1533.1858 Red. masses -- 1.6118 1.3734 1.4124 Frc consts -- 2.0159 1.8628 1.9561 IR Inten -- 0.0004 5.6971 2.7783 Raman Activ -- 0.5636 0.2046 0.5688 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.07 -0.02 -0.08 2 6 0.01 0.00 0.00 0.00 -0.02 0.00 0.07 -0.02 0.08 3 1 -0.02 0.00 0.00 0.09 -0.02 0.11 -0.25 -0.03 -0.39 4 1 0.02 0.00 0.00 -0.09 -0.02 -0.11 0.25 -0.03 0.39 5 8 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.10 -0.07 0.10 -0.01 0.00 -0.01 -0.01 0.00 -0.01 7 1 -0.26 0.58 -0.24 0.01 -0.02 0.01 0.02 -0.02 0.00 8 6 -0.10 -0.07 -0.10 0.01 0.00 0.01 0.01 0.00 0.01 9 1 0.26 0.58 0.24 -0.01 -0.02 -0.01 -0.02 -0.02 0.00 10 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.06 0.01 15 1 -0.01 -0.02 -0.01 0.02 0.11 0.04 -0.09 -0.42 -0.26 16 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 0.06 -0.01 17 1 0.01 -0.02 0.01 -0.02 0.11 -0.04 0.09 -0.42 0.26 18 6 0.01 0.01 0.01 0.07 0.09 0.05 0.04 0.01 0.03 19 1 0.02 0.03 0.01 -0.20 -0.41 -0.14 -0.03 -0.06 -0.05 20 1 -0.03 -0.08 -0.03 -0.21 -0.40 -0.15 -0.03 -0.07 0.00 21 6 -0.01 0.01 -0.01 -0.07 0.09 -0.05 -0.04 0.01 -0.03 22 1 -0.02 0.03 -0.01 0.20 -0.41 0.14 0.03 -0.06 0.05 23 1 0.03 -0.08 0.03 0.21 -0.40 0.15 0.03 -0.07 0.00 46 47 48 A A A Frequencies -- 1549.2885 1606.5924 1653.1216 Red. masses -- 2.4035 1.7313 1.1179 Frc consts -- 3.3991 2.6329 1.7999 IR Inten -- 40.9400 5.1693 7.5405 Raman Activ -- 84.7185 2.3757 19.2294 Depolar (P) -- 0.3084 0.7362 0.7500 Depolar (U) -- 0.4714 0.8481 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 0.03 0.07 0.00 0.11 0.00 -0.01 0.02 2 6 0.06 0.06 0.03 0.07 0.00 0.11 0.00 -0.01 -0.02 3 1 -0.21 0.04 -0.07 -0.28 0.00 -0.44 0.02 -0.01 0.03 4 1 -0.21 -0.04 -0.07 -0.28 0.00 -0.44 -0.02 -0.01 -0.03 5 8 0.01 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 -0.04 0.19 0.01 0.01 -0.06 0.00 0.00 0.00 0.00 7 1 0.32 -0.15 0.13 -0.04 0.03 -0.05 0.01 0.00 0.00 8 6 -0.04 -0.19 0.01 0.01 0.06 0.00 0.00 0.00 0.00 9 1 0.32 0.15 0.13 -0.04 -0.03 -0.05 -0.01 0.00 0.00 10 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.01 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 14 6 -0.01 -0.08 -0.04 -0.02 0.09 -0.03 0.01 0.02 0.03 15 1 0.02 0.18 0.12 -0.10 -0.26 -0.24 -0.01 -0.09 -0.03 16 6 -0.01 0.08 -0.04 -0.02 -0.09 -0.03 -0.01 0.02 -0.03 17 1 0.02 -0.18 0.12 -0.10 0.26 -0.24 0.01 -0.09 0.03 18 6 0.00 0.07 0.01 -0.01 0.03 -0.01 -0.04 0.04 -0.03 19 1 -0.17 -0.31 -0.07 -0.07 -0.11 -0.02 0.10 -0.24 0.42 20 1 -0.08 -0.24 -0.11 -0.09 -0.15 -0.09 0.44 -0.21 -0.08 21 6 0.00 -0.07 0.01 -0.01 -0.03 -0.01 0.03 0.04 0.03 22 1 -0.17 0.31 -0.07 -0.07 0.11 -0.02 -0.10 -0.24 -0.42 23 1 -0.08 0.24 -0.11 -0.09 0.15 -0.09 -0.44 -0.21 0.08 49 50 51 A A A Frequencies -- 1661.4107 1685.1325 1721.8674 Red. masses -- 2.7282 1.2864 2.9387 Frc consts -- 4.4369 2.1523 5.1334 IR Inten -- 12.8190 4.8999 12.9440 Raman Activ -- 16.7971 18.4233 7.8134 Depolar (P) -- 0.5637 0.6612 0.7500 Depolar (U) -- 0.7210 0.7960 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 -0.05 0.02 -0.03 0.03 0.09 -0.07 0.16 2 6 -0.02 -0.07 -0.05 0.02 0.03 0.03 -0.09 -0.07 -0.16 3 1 0.00 -0.07 -0.07 0.00 0.04 0.01 0.16 -0.09 0.20 4 1 0.00 0.07 -0.07 0.00 -0.04 0.01 -0.16 -0.09 -0.20 5 8 0.01 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 -0.01 0.17 -0.01 0.00 -0.05 0.01 0.01 0.00 0.00 7 1 0.12 -0.07 0.15 -0.01 0.01 -0.05 -0.03 0.00 0.02 8 6 -0.01 -0.17 -0.01 0.00 0.05 0.01 -0.01 0.00 0.00 9 1 0.12 0.07 0.15 -0.01 -0.01 -0.05 0.03 0.00 -0.02 10 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.01 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 14 6 0.02 0.18 0.07 -0.01 -0.07 -0.03 0.08 0.11 0.18 15 1 -0.05 -0.22 -0.17 0.01 0.08 0.06 -0.01 -0.46 -0.13 16 6 0.02 -0.18 0.07 -0.01 0.07 -0.03 -0.08 0.11 -0.17 17 1 -0.05 0.22 -0.17 0.01 -0.08 0.06 0.01 -0.46 0.13 18 6 0.03 -0.05 0.02 0.04 -0.01 0.03 0.00 0.01 -0.01 19 1 -0.03 0.25 -0.29 -0.12 0.18 -0.42 -0.06 0.06 -0.17 20 1 -0.26 0.24 0.10 -0.47 0.15 0.05 -0.27 0.00 -0.03 21 6 0.03 0.05 0.02 0.04 0.01 0.03 0.00 0.01 0.01 22 1 -0.03 -0.25 -0.29 -0.12 -0.18 -0.42 0.06 0.06 0.17 23 1 -0.27 -0.24 0.10 -0.47 -0.15 0.05 0.27 0.00 0.03 52 53 54 A A A Frequencies -- 1980.1485 2064.6699 3203.9005 Red. masses -- 12.7500 12.3288 1.0682 Frc consts -- 29.4548 30.9650 6.4602 IR Inten -- 656.0593 253.5101 14.8814 Raman Activ -- 21.6540 81.5698 53.2055 Depolar (P) -- 0.7500 0.1511 0.7500 Depolar (U) -- 0.8571 0.2625 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 2 6 0.01 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 3 1 -0.05 0.00 0.00 -0.04 0.01 0.00 0.00 0.02 0.00 4 1 0.05 0.00 0.00 -0.04 -0.01 0.00 0.00 0.02 0.00 5 8 -0.14 -0.34 -0.08 0.12 0.31 0.07 0.00 0.00 0.00 6 6 0.02 -0.06 0.02 0.04 -0.05 0.02 0.00 0.00 0.00 7 1 -0.06 0.09 -0.05 -0.08 0.13 -0.03 0.00 0.00 0.00 8 6 -0.02 -0.06 -0.02 0.04 0.05 0.02 0.00 0.00 0.00 9 1 0.06 0.09 0.05 -0.08 -0.13 -0.03 0.00 0.00 0.00 10 8 0.00 -0.02 0.00 0.02 0.00 0.02 0.00 0.00 0.00 11 6 -0.24 0.51 -0.15 -0.20 0.54 -0.12 0.00 0.00 0.00 12 6 0.24 0.51 0.15 -0.20 -0.54 -0.12 0.00 0.00 0.00 13 8 0.14 -0.34 0.08 0.12 -0.31 0.07 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 15 1 -0.01 0.01 0.01 0.00 0.02 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 17 1 0.01 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 0.01 19 1 0.01 0.01 0.01 -0.01 -0.02 0.00 0.58 -0.20 -0.28 20 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.06 0.19 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 -0.01 22 1 -0.01 0.01 -0.01 -0.01 0.02 0.00 -0.58 -0.20 0.28 23 1 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.06 -0.19 55 56 57 A A A Frequencies -- 3223.0812 3246.0569 3268.3847 Red. masses -- 1.0643 1.0941 1.0986 Frc consts -- 6.5144 6.7923 6.9146 IR Inten -- 28.0957 8.5434 27.0326 Raman Activ -- 207.4108 32.5916 78.8906 Depolar (P) -- 0.1386 0.7500 0.7150 Depolar (U) -- 0.2435 0.8571 0.8338 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.03 0.00 4 1 0.00 0.03 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.01 0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.04 0.02 0.00 0.01 0.01 -0.06 -0.02 -0.01 0.06 19 1 0.55 -0.19 -0.27 -0.16 0.06 0.06 0.23 -0.09 -0.10 20 1 -0.03 -0.09 0.26 -0.03 -0.24 0.63 0.03 0.23 -0.61 21 6 -0.04 -0.03 0.00 -0.02 0.01 0.06 -0.02 0.01 0.06 22 1 0.56 0.19 -0.27 0.16 0.06 -0.06 0.23 0.09 -0.10 23 1 -0.03 0.09 0.26 0.03 -0.24 -0.64 0.03 -0.23 -0.61 58 59 60 A A A Frequencies -- 3351.6433 3355.8664 3369.9887 Red. masses -- 1.0867 1.0884 1.0930 Frc consts -- 7.1926 7.2220 7.3134 IR Inten -- 0.6094 0.6168 5.4049 Raman Activ -- 17.9942 98.2798 28.4807 Depolar (P) -- 0.7500 0.5638 0.7500 Depolar (U) -- 0.8571 0.7211 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 0.01 0.06 -0.01 0.00 -0.04 0.01 2 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.04 -0.01 3 1 -0.08 0.55 0.04 -0.10 0.64 0.05 -0.06 0.43 0.04 4 1 0.08 0.55 -0.04 -0.10 -0.64 0.05 0.06 0.42 -0.04 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 0.02 -0.03 -0.01 0.01 -0.02 0.02 -0.02 0.04 15 1 0.22 -0.22 0.31 0.14 -0.14 0.19 -0.28 0.27 -0.40 16 6 0.02 0.02 0.03 -0.01 -0.01 -0.02 -0.02 -0.02 -0.04 17 1 -0.22 -0.21 -0.31 0.14 0.14 0.19 0.28 0.27 0.40 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 20 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 23 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.01 61 62 63 A A A Frequencies -- 3384.8506 3454.8959 3473.2758 Red. masses -- 1.0979 1.0907 1.1004 Frc consts -- 7.4110 7.6703 7.8212 IR Inten -- 3.1975 0.5731 2.1050 Raman Activ -- 150.0761 43.0401 76.4050 Depolar (P) -- 0.1576 0.7499 0.1334 Depolar (U) -- 0.2723 0.8571 0.2354 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.04 -0.27 -0.02 0.00 -0.02 0.00 0.00 0.01 0.00 4 1 0.04 0.27 -0.02 0.00 -0.02 0.00 0.00 -0.01 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.03 0.04 0.04 -0.02 -0.04 -0.04 7 1 0.00 0.00 0.00 -0.28 -0.42 -0.49 0.28 0.43 0.49 8 6 0.00 0.00 0.00 -0.03 0.04 -0.04 -0.02 0.04 -0.04 9 1 0.00 0.00 0.00 0.28 -0.42 0.49 0.27 -0.42 0.49 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.33 -0.32 0.46 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.33 0.32 0.46 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1459.237992015.901122683.13411 X 0.99983 0.00000 0.01854 Y 0.00000 1.00000 0.00000 Z -0.01854 0.00000 0.99983 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05936 0.04297 0.03228 Rotational constants (GHZ): 1.23677 0.89525 0.67262 1 imaginary frequencies ignored. Zero-point vibrational energy 513185.5 (Joules/Mol) 122.65428 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.60 204.59 219.98 276.07 287.80 (Kelvin) 374.94 377.92 583.08 630.66 708.00 855.13 889.97 915.24 934.44 984.95 1150.67 1173.90 1197.11 1215.05 1240.30 1275.68 1341.01 1370.96 1382.72 1383.79 1458.97 1542.91 1544.36 1590.59 1611.36 1652.25 1675.39 1679.11 1700.31 1706.25 1873.09 1885.45 1906.15 1988.47 2030.97 2057.44 2096.26 2182.97 2205.91 2229.08 2311.53 2378.47 2390.40 2424.53 2477.38 2848.99 2970.60 4609.69 4637.29 4670.35 4702.47 4822.26 4828.34 4848.66 4870.04 4970.82 4997.26 Zero-point correction= 0.195462 (Hartree/Particle) Thermal correction to Energy= 0.204888 Thermal correction to Enthalpy= 0.205832 Thermal correction to Gibbs Free Energy= 0.160235 Sum of electronic and zero-point Energies= -605.414905 Sum of electronic and thermal Energies= -605.405479 Sum of electronic and thermal Enthalpies= -605.404535 Sum of electronic and thermal Free Energies= -605.450132 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.569 36.967 95.967 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.446 Vibrational 126.792 31.006 24.083 Vibration 1 0.597 1.971 4.298 Vibration 2 0.616 1.911 2.774 Vibration 3 0.619 1.899 2.636 Vibration 4 0.634 1.851 2.210 Vibration 5 0.638 1.840 2.133 Vibration 6 0.669 1.745 1.658 Vibration 7 0.670 1.741 1.644 Vibration 8 0.770 1.459 0.944 Vibration 9 0.799 1.387 0.832 Vibration 10 0.848 1.268 0.678 Vibration 11 0.952 1.044 0.459 Vibration 12 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.198157D-73 -73.702990 -169.707407 Total V=0 0.159630D+17 16.203114 37.309048 Vib (Bot) 0.210974D-87 -87.675771 -201.880924 Vib (Bot) 1 0.317236D+01 0.501382 1.154476 Vib (Bot) 2 0.142909D+01 0.155059 0.357036 Vib (Bot) 3 0.132509D+01 0.122244 0.281477 Vib (Bot) 4 0.104236D+01 0.018019 0.041490 Vib (Bot) 5 0.996805D+00 -0.001390 -0.003201 Vib (Bot) 6 0.745110D+00 -0.127780 -0.294223 Vib (Bot) 7 0.738490D+00 -0.131655 -0.303148 Vib (Bot) 8 0.438104D+00 -0.358423 -0.825299 Vib (Bot) 9 0.394907D+00 -0.403506 -0.929106 Vib (Bot) 10 0.336333D+00 -0.473231 -1.089655 Vib (Bot) 11 0.252695D+00 -0.597403 -1.375571 Vib (Bot) 12 0.236778D+00 -0.625658 -1.440631 Vib (V=0) 0.169955D+03 2.230333 5.135531 Vib (V=0) 1 0.371152D+01 0.569552 1.311442 Vib (V=0) 2 0.201403D+01 0.304066 0.700138 Vib (V=0) 3 0.191628D+01 0.282459 0.650386 Vib (V=0) 4 0.165608D+01 0.219081 0.504453 Vib (V=0) 5 0.161518D+01 0.208220 0.479444 Vib (V=0) 6 0.139732D+01 0.145297 0.334559 Vib (V=0) 7 0.139183D+01 0.143587 0.330622 Vib (V=0) 8 0.116478D+01 0.066245 0.152534 Vib (V=0) 9 0.113714D+01 0.055815 0.128519 Vib (V=0) 10 0.110259D+01 0.042416 0.097666 Vib (V=0) 11 0.106023D+01 0.025399 0.058483 Vib (V=0) 12 0.105323D+01 0.022523 0.051862 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100569D+07 6.002465 13.821187 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066308 -0.000019736 -0.000018109 2 6 -0.000080968 -0.000029778 0.000035324 3 1 0.000064963 0.000014098 -0.000008008 4 1 0.000035634 0.000022270 0.000007465 5 8 -0.000039001 -0.000000050 -0.000017285 6 6 -0.000030391 0.000029504 0.000047581 7 1 -0.000035287 0.000008083 0.000041268 8 6 0.000089349 -0.000007130 -0.000074174 9 1 -0.000047813 0.000000040 -0.000025623 10 8 0.000002976 0.000038263 -0.000003948 11 6 0.000079720 -0.000083429 -0.000026707 12 6 0.000088327 -0.000053370 0.000040975 13 8 -0.000030902 0.000002541 0.000014378 14 6 -0.000054241 0.000088869 -0.000129890 15 1 0.000001548 -0.000013244 0.000009477 16 6 -0.000037127 0.000061041 0.000121450 17 1 -0.000001925 -0.000006309 -0.000014620 18 6 -0.000035963 0.000032665 0.000099409 19 1 0.000018171 -0.000031008 -0.000033932 20 1 0.000039258 -0.000014290 0.000003850 21 6 -0.000000304 -0.000022034 -0.000096570 22 1 0.000010701 -0.000010491 0.000033404 23 1 0.000029583 -0.000006505 -0.000005715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129890 RMS 0.000046801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000071163 RMS 0.000009474 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01797 0.00033 0.00146 0.00312 0.00406 Eigenvalues --- 0.00428 0.00611 0.00697 0.00751 0.00869 Eigenvalues --- 0.00975 0.00987 0.01208 0.01243 0.01352 Eigenvalues --- 0.01415 0.01608 0.01748 0.02014 0.02247 Eigenvalues --- 0.02282 0.02473 0.02538 0.02740 0.02747 Eigenvalues --- 0.03327 0.03681 0.03916 0.03953 0.04267 Eigenvalues --- 0.05206 0.05295 0.06709 0.06791 0.07421 Eigenvalues --- 0.07729 0.08727 0.08973 0.09241 0.11692 Eigenvalues --- 0.12572 0.14132 0.15047 0.17570 0.20992 Eigenvalues --- 0.25755 0.26532 0.27393 0.27445 0.28546 Eigenvalues --- 0.28657 0.29436 0.29970 0.30020 0.33366 Eigenvalues --- 0.34349 0.36596 0.36998 0.40049 0.40200 Eigenvalues --- 0.47507 1.00765 1.02322 Eigenvectors required to have negative eigenvalues: R2 R8 R13 R14 R3 1 -0.31352 -0.31337 -0.22598 -0.22595 -0.16253 R9 R10 R4 R25 R19 1 -0.16252 -0.15232 -0.15229 -0.12829 -0.12829 Angle between quadratic step and forces= 63.49 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063068 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02962 0.00000 0.00000 -0.00001 -0.00001 2.02961 R2 4.21549 0.00001 0.00000 0.00046 0.00046 4.21595 R3 4.65128 0.00000 0.00000 -0.00137 -0.00137 4.64991 R4 5.23349 0.00001 0.00000 0.00246 0.00246 5.23596 R5 2.59022 0.00003 0.00000 0.00012 0.00012 2.59034 R6 2.86794 0.00001 0.00000 0.00010 0.00010 2.86804 R7 2.02961 0.00001 0.00000 0.00000 0.00000 2.02961 R8 4.21710 0.00000 0.00000 -0.00115 -0.00115 4.21595 R9 4.65236 -0.00001 0.00000 -0.00245 -0.00245 4.64991 R10 5.23506 0.00000 0.00000 0.00090 0.00090 5.23596 R11 2.59013 0.00005 0.00000 0.00021 0.00021 2.59034 R12 2.86791 0.00001 0.00000 0.00013 0.00013 2.86804 R13 4.94094 -0.00002 0.00000 -0.00234 -0.00234 4.93861 R14 4.93870 -0.00001 0.00000 -0.00010 -0.00009 4.93860 R15 2.25204 0.00001 0.00000 0.00001 0.00001 2.25205 R16 2.01268 0.00001 0.00000 0.00003 0.00003 2.01271 R17 2.58908 0.00003 0.00000 0.00017 0.00017 2.58926 R18 2.79831 -0.00003 0.00000 -0.00006 -0.00006 2.79825 R19 5.24290 0.00003 0.00000 0.00071 0.00071 5.24361 R20 5.25975 0.00000 0.00000 -0.00208 -0.00208 5.25767 R21 5.22929 -0.00001 0.00000 -0.00299 -0.00299 5.22629 R22 5.14296 0.00000 0.00000 -0.00395 -0.00395 5.13902 R23 2.01271 0.00001 0.00000 0.00000 0.00000 2.01271 R24 2.79833 -0.00002 0.00000 -0.00008 -0.00008 2.79825 R25 5.24198 0.00003 0.00000 0.00163 0.00163 5.24361 R26 5.25920 0.00001 0.00000 -0.00153 -0.00153 5.25767 R27 5.23055 -0.00001 0.00000 -0.00426 -0.00426 5.22629 R28 5.14262 0.00000 0.00000 -0.00360 -0.00360 5.13901 R29 2.63449 0.00001 0.00000 0.00001 0.00001 2.63450 R30 2.63447 0.00000 0.00000 0.00003 0.00003 2.63450 R31 2.25204 0.00001 0.00000 0.00001 0.00001 2.25205 R32 5.37780 0.00003 0.00000 0.00364 0.00364 5.38144 R33 5.37722 0.00003 0.00000 0.00421 0.00421 5.38144 R34 2.02615 -0.00001 0.00000 -0.00001 -0.00001 2.02614 R35 2.63868 -0.00007 0.00000 -0.00026 -0.00026 2.63842 R36 2.02613 0.00000 0.00000 0.00001 0.00001 2.02614 R37 2.05034 -0.00001 0.00000 -0.00002 -0.00002 2.05031 R38 2.04399 0.00001 0.00000 0.00008 0.00008 2.04407 R39 2.94855 -0.00004 0.00000 -0.00025 -0.00025 2.94830 R40 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R41 2.04403 0.00000 0.00000 0.00004 0.00004 2.04407 A1 1.44910 -0.00001 0.00000 -0.00025 -0.00025 1.44885 A2 1.48656 -0.00001 0.00000 -0.00028 -0.00028 1.48628 A3 2.08012 -0.00001 0.00000 -0.00017 -0.00017 2.07995 A4 2.03498 0.00001 0.00000 0.00021 0.00021 2.03519 A5 0.86913 0.00000 0.00000 -0.00022 -0.00022 0.86891 A6 2.15403 0.00000 0.00000 0.00070 0.00070 2.15474 A7 2.20002 -0.00001 0.00000 -0.00120 -0.00120 2.19882 A8 2.09660 0.00000 0.00000 0.00019 0.00019 2.09679 A9 1.44951 -0.00001 0.00000 -0.00066 -0.00066 1.44885 A10 1.48731 -0.00002 0.00000 -0.00103 -0.00103 1.48628 A11 2.08008 0.00000 0.00000 -0.00013 -0.00013 2.07995 A12 2.03487 0.00002 0.00000 0.00032 0.00032 2.03519 A13 0.86894 -0.00001 0.00000 -0.00003 -0.00003 0.86891 A14 2.15369 0.00000 0.00000 0.00104 0.00104 2.15473 A15 2.19946 -0.00001 0.00000 -0.00064 -0.00064 2.19882 A16 2.09679 0.00000 0.00000 0.00000 0.00000 2.09679 A17 1.87785 0.00000 0.00000 0.00036 0.00036 1.87822 A18 0.86555 0.00000 0.00000 0.00048 0.00048 0.86603 A19 1.31746 -0.00001 0.00000 -0.00069 -0.00069 1.31677 A20 2.29579 0.00000 0.00000 0.00061 0.00061 2.29640 A21 1.48062 0.00000 0.00000 0.00035 0.00035 1.48096 A22 0.80401 0.00001 0.00000 0.00010 0.00010 0.80412 A23 0.84436 0.00001 0.00000 0.00050 0.00050 0.84486 A24 0.96491 0.00001 0.00000 0.00056 0.00056 0.96547 A25 2.21528 0.00001 0.00000 0.00026 0.00026 2.21554 A26 2.10339 -0.00001 0.00000 -0.00032 -0.00032 2.10306 A27 2.06876 0.00000 0.00000 -0.00085 -0.00085 2.06791 A28 0.94437 0.00000 0.00000 -0.00116 -0.00116 0.94321 A29 1.88805 0.00000 0.00000 -0.00007 -0.00007 1.88797 A30 1.57528 -0.00001 0.00000 0.00020 0.00020 1.57548 A31 1.60455 0.00000 0.00000 0.00040 0.00040 1.60495 A32 1.74623 0.00000 0.00000 0.00047 0.00047 1.74670 A33 2.21988 0.00001 0.00000 0.00120 0.00120 2.22107 A34 2.44548 0.00001 0.00000 0.00089 0.00089 2.44637 A35 0.93478 0.00001 0.00000 0.00020 0.00020 0.93498 A36 1.30603 0.00001 0.00000 0.00038 0.00038 1.30641 A37 1.87866 -0.00001 0.00000 -0.00044 -0.00044 1.87822 A38 0.86548 0.00000 0.00000 0.00055 0.00055 0.86603 A39 2.29681 -0.00001 0.00000 -0.00042 -0.00042 2.29640 A40 1.31761 0.00000 0.00000 -0.00083 -0.00083 1.31677 A41 1.48023 0.00000 0.00000 0.00073 0.00073 1.48096 A42 0.80429 0.00000 0.00000 -0.00017 -0.00017 0.80412 A43 0.84462 0.00001 0.00000 0.00024 0.00024 0.84486 A44 0.96492 0.00001 0.00000 0.00055 0.00055 0.96547 A45 2.21525 0.00001 0.00000 0.00029 0.00029 2.21554 A46 1.88800 0.00000 0.00000 -0.00002 -0.00002 1.88798 A47 1.57577 -0.00001 0.00000 -0.00029 -0.00029 1.57548 A48 1.60540 -0.00001 0.00000 -0.00045 -0.00045 1.60495 A49 1.74716 -0.00001 0.00000 -0.00046 -0.00046 1.74670 A50 2.10306 0.00000 0.00000 0.00000 0.00000 2.10306 A51 2.06907 0.00000 0.00000 -0.00116 -0.00116 2.06791 A52 0.94440 -0.00001 0.00000 -0.00119 -0.00119 0.94321 A53 2.21987 0.00001 0.00000 0.00121 0.00121 2.22107 A54 2.44509 0.00001 0.00000 0.00128 0.00128 2.44637 A55 0.93489 0.00000 0.00000 0.00009 0.00009 0.93498 A56 1.30607 0.00001 0.00000 0.00034 0.00034 1.30641 A57 1.93235 -0.00001 0.00000 -0.00010 -0.00010 1.93224 A58 1.94614 0.00000 0.00000 0.00055 0.00055 1.94669 A59 1.80338 -0.00001 0.00000 -0.00031 -0.00031 1.80307 A60 1.85199 0.00001 0.00000 0.00013 0.00013 1.85212 A61 2.29270 -0.00001 0.00000 -0.00019 -0.00019 2.29252 A62 2.13845 0.00000 0.00000 0.00005 0.00005 2.13850 A63 1.51425 -0.00001 0.00000 0.00074 0.00074 1.51499 A64 1.88295 0.00000 0.00000 -0.00024 -0.00024 1.88271 A65 1.80337 -0.00001 0.00000 -0.00030 -0.00030 1.80307 A66 1.94619 0.00000 0.00000 0.00050 0.00050 1.94669 A67 2.29269 -0.00001 0.00000 -0.00017 -0.00017 2.29252 A68 2.13846 0.00001 0.00000 0.00004 0.00004 2.13850 A69 1.88315 -0.00001 0.00000 -0.00044 -0.00044 1.88271 A70 1.85199 0.00001 0.00000 0.00013 0.00013 1.85212 A71 1.51412 0.00000 0.00000 0.00087 0.00087 1.51499 A72 2.09505 -0.00001 0.00000 -0.00014 -0.00014 2.09490 A73 2.07498 0.00000 0.00000 -0.00008 -0.00008 2.07489 A74 2.01664 -0.00001 0.00000 0.00030 0.00030 2.01694 A75 1.56596 0.00001 0.00000 0.00015 0.00015 1.56611 A76 1.49833 0.00000 0.00000 0.00057 0.00057 1.49890 A77 1.72890 0.00001 0.00000 0.00017 0.00017 1.72906 A78 2.08550 0.00000 0.00000 0.00019 0.00019 2.08570 A79 2.07491 0.00000 0.00000 -0.00002 -0.00002 2.07489 A80 2.09507 -0.00001 0.00000 -0.00017 -0.00017 2.09490 A81 1.56617 0.00001 0.00000 -0.00006 -0.00006 1.56611 A82 2.01654 -0.00001 0.00000 0.00040 0.00040 2.01694 A83 1.72944 0.00001 0.00000 -0.00037 -0.00037 1.72907 A84 1.49809 0.00000 0.00000 0.00081 0.00081 1.49890 A85 2.08550 0.00000 0.00000 0.00020 0.00020 2.08570 A86 1.86441 0.00000 0.00000 0.00028 0.00028 1.86469 A87 1.93151 0.00000 0.00000 -0.00029 -0.00029 1.93122 A88 1.96301 0.00000 0.00000 -0.00001 -0.00001 1.96300 A89 2.76838 0.00000 0.00000 0.00038 0.00038 2.76876 A90 1.53643 0.00001 0.00000 0.00021 0.00021 1.53664 A91 2.60795 -0.00001 0.00000 -0.00118 -0.00118 2.60677 A92 0.98870 -0.00001 0.00000 -0.00146 -0.00146 0.98723 A93 1.77206 0.00001 0.00000 0.00055 0.00055 1.77261 A94 1.86339 0.00001 0.00000 -0.00016 -0.00016 1.86324 A95 1.89802 0.00000 0.00000 0.00045 0.00045 1.89847 A96 1.93889 0.00000 0.00000 -0.00025 -0.00025 1.93864 A97 1.96306 0.00000 0.00000 -0.00006 -0.00006 1.96300 A98 1.86460 -0.00001 0.00000 0.00009 0.00009 1.86469 A99 1.93140 0.00000 0.00000 -0.00018 -0.00018 1.93122 A100 1.53680 0.00001 0.00000 -0.00016 -0.00016 1.53664 A101 2.76864 -0.00001 0.00000 0.00013 0.00013 2.76876 A102 1.77260 0.00001 0.00000 0.00001 0.00001 1.77261 A103 2.60728 -0.00001 0.00000 -0.00051 -0.00051 2.60677 A104 0.98794 -0.00001 0.00000 -0.00071 -0.00071 0.98723 A105 1.89806 0.00000 0.00000 0.00041 0.00041 1.89847 A106 1.93884 0.00000 0.00000 -0.00019 -0.00020 1.93864 A107 1.86327 0.00001 0.00000 -0.00003 -0.00003 1.86323 D1 0.31251 -0.00001 0.00000 0.00004 0.00003 0.31254 D2 2.64098 -0.00001 0.00000 0.00020 0.00020 2.64119 D3 1.79504 -0.00001 0.00000 -0.00006 -0.00006 1.79499 D4 -2.15966 -0.00001 0.00000 0.00011 0.00011 -2.15955 D5 2.40028 0.00000 0.00000 -0.00030 -0.00030 2.39998 D6 -1.55443 -0.00001 0.00000 -0.00013 -0.00013 -1.55456 D7 -2.95128 0.00001 0.00000 0.00049 0.00049 -2.95078 D8 -0.06156 0.00001 0.00000 0.00054 0.00054 -0.06102 D9 -1.17718 -0.00001 0.00000 0.00050 0.00050 -1.17668 D10 1.71254 -0.00001 0.00000 0.00055 0.00055 1.71309 D11 0.60078 -0.00001 0.00000 -0.00020 -0.00020 0.60058 D12 -2.79269 -0.00001 0.00000 -0.00015 -0.00015 -2.79284 D13 -1.22596 -0.00001 0.00000 0.00074 0.00074 -1.22522 D14 0.79611 0.00000 0.00000 0.00056 0.00056 0.79667 D15 2.97612 0.00000 0.00000 0.00001 0.00001 2.97613 D16 -3.04745 0.00000 0.00000 0.00180 0.00180 -3.04565 D17 -1.02538 0.00001 0.00000 0.00162 0.00162 -1.02375 D18 1.15464 0.00001 0.00000 0.00107 0.00107 1.15571 D19 1.51542 0.00000 0.00000 0.00133 0.00132 1.51675 D20 -2.74569 0.00001 0.00000 0.00115 0.00115 -2.74454 D21 -0.56568 0.00001 0.00000 0.00060 0.00060 -0.56509 D22 -2.64116 0.00001 0.00000 -0.00003 -0.00003 -2.64119 D23 -0.31273 0.00001 0.00000 0.00019 0.00019 -0.31254 D24 2.15958 0.00002 0.00000 -0.00003 -0.00003 2.15955 D25 -1.79518 0.00001 0.00000 0.00019 0.00019 -1.79499 D26 1.55398 0.00001 0.00000 0.00058 0.00058 1.55456 D27 -2.40077 0.00000 0.00000 0.00079 0.00079 -2.39998 D28 0.06166 -0.00001 0.00000 -0.00064 -0.00064 0.06102 D29 2.95156 -0.00002 0.00000 -0.00078 -0.00078 2.95078 D30 -1.71273 0.00001 0.00000 -0.00035 -0.00035 -1.71309 D31 1.17717 0.00000 0.00000 -0.00049 -0.00049 1.17668 D32 2.79288 0.00001 0.00000 -0.00005 -0.00005 2.79284 D33 -0.60040 0.00001 0.00000 -0.00018 -0.00018 -0.60058 D34 -2.97721 0.00001 0.00000 0.00108 0.00108 -2.97613 D35 1.22467 0.00001 0.00000 0.00056 0.00056 1.22522 D36 -0.79731 0.00001 0.00000 0.00064 0.00064 -0.79667 D37 -1.15516 -0.00001 0.00000 -0.00055 -0.00055 -1.15571 D38 3.04672 0.00000 0.00000 -0.00108 -0.00108 3.04565 D39 1.02475 -0.00001 0.00000 -0.00099 -0.00099 1.02375 D40 0.56448 -0.00001 0.00000 0.00060 0.00060 0.56508 D41 -1.51682 -0.00001 0.00000 0.00007 0.00007 -1.51675 D42 2.74439 -0.00001 0.00000 0.00016 0.00016 2.74454 D43 -0.52863 -0.00001 0.00000 -0.00030 -0.00030 -0.52894 D44 0.00027 0.00000 0.00000 -0.00027 -0.00027 0.00000 D45 0.02461 0.00001 0.00000 -0.00021 -0.00021 0.02440 D46 -1.79695 0.00001 0.00000 0.00128 0.00128 -1.79567 D47 1.76030 0.00000 0.00000 0.00060 0.00060 1.76091 D48 0.41930 0.00000 0.00000 -0.00043 -0.00043 0.41888 D49 -0.51535 0.00000 0.00000 -0.00051 -0.00051 -0.51587 D50 -0.88341 0.00000 0.00000 -0.00074 -0.00074 -0.88415 D51 -0.02377 -0.00001 0.00000 -0.00062 -0.00062 -0.02440 D52 0.00057 0.00000 0.00000 -0.00057 -0.00057 0.00000 D53 -1.82100 0.00001 0.00000 0.00093 0.00093 -1.82007 D54 1.73626 0.00000 0.00000 0.00025 0.00025 1.73651 D55 0.39526 0.00000 0.00000 -0.00078 -0.00078 0.39448 D56 -0.53940 -0.00001 0.00000 -0.00086 -0.00086 -0.54026 D57 -0.90745 -0.00001 0.00000 -0.00109 -0.00109 -0.90855 D58 1.79656 -0.00001 0.00000 -0.00088 -0.00089 1.79567 D59 1.82090 0.00000 0.00000 -0.00083 -0.00083 1.82007 D60 -0.00067 0.00000 0.00000 0.00066 0.00066 0.00000 D61 -2.72659 -0.00001 0.00000 -0.00001 -0.00001 -2.72660 D62 2.21559 -0.00001 0.00000 -0.00104 -0.00104 2.21455 D63 1.28093 -0.00001 0.00000 -0.00113 -0.00113 1.27981 D64 0.91288 -0.00001 0.00000 -0.00136 -0.00136 0.91152 D65 -1.75957 -0.00001 0.00000 -0.00134 -0.00134 -1.76091 D66 -1.73523 0.00000 0.00000 -0.00128 -0.00128 -1.73651 D67 2.72639 0.00001 0.00000 0.00021 0.00021 2.72660 D68 0.00046 0.00000 0.00000 -0.00046 -0.00046 0.00000 D69 -1.34054 0.00000 0.00000 -0.00149 -0.00149 -1.34203 D70 -2.27520 -0.00001 0.00000 -0.00158 -0.00158 -2.27677 D71 -2.64325 -0.00001 0.00000 -0.00181 -0.00181 -2.64506 D72 -0.41882 0.00000 0.00000 -0.00006 -0.00006 -0.41888 D73 -0.39447 0.00000 0.00000 0.00000 0.00000 -0.39448 D74 -2.21604 0.00001 0.00000 0.00149 0.00149 -2.21455 D75 1.34122 0.00000 0.00000 0.00082 0.00082 1.34203 D76 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D77 -0.93444 0.00000 0.00000 -0.00030 -0.00030 -0.93474 D78 -1.30250 -0.00001 0.00000 -0.00053 -0.00053 -1.30303 D79 0.51573 0.00000 0.00000 0.00014 0.00014 0.51587 D80 0.54007 0.00001 0.00000 0.00019 0.00019 0.54026 D81 -1.28150 0.00002 0.00000 0.00169 0.00169 -1.27981 D82 2.27576 0.00001 0.00000 0.00101 0.00101 2.27677 D83 0.93476 0.00001 0.00000 -0.00002 -0.00002 0.93474 D84 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D85 -0.36795 0.00000 0.00000 -0.00033 -0.00033 -0.36828 D86 0.88381 0.00000 0.00000 0.00034 0.00034 0.88415 D87 0.90815 0.00001 0.00000 0.00040 0.00040 0.90855 D88 -0.91341 0.00002 0.00000 0.00189 0.00189 -0.91152 D89 2.64384 0.00001 0.00000 0.00122 0.00122 2.64506 D90 1.30284 0.00001 0.00000 0.00019 0.00019 1.30303 D91 0.36818 0.00000 0.00000 0.00010 0.00010 0.36828 D92 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D93 -2.21918 0.00000 0.00000 -0.00060 -0.00060 -2.21978 D94 0.91228 -0.00001 0.00000 -0.00117 -0.00117 0.91111 D95 2.84588 0.00001 0.00000 -0.00010 -0.00010 2.84579 D96 -0.30584 0.00000 0.00000 -0.00066 -0.00066 -0.30651 D97 0.08733 0.00000 0.00000 0.00016 0.00016 0.08749 D98 -3.06440 -0.00001 0.00000 -0.00040 -0.00040 -3.06480 D99 -1.78159 0.00000 0.00000 -0.00101 -0.00101 -1.78260 D100 1.34987 -0.00001 0.00000 -0.00157 -0.00157 1.34830 D101 -2.23041 0.00000 0.00000 -0.00211 -0.00211 -2.23252 D102 0.90105 -0.00001 0.00000 -0.00267 -0.00268 0.89837 D103 1.40752 -0.00001 0.00000 -0.00084 -0.00084 1.40667 D104 -2.73049 0.00000 0.00000 -0.00045 -0.00045 -2.73094 D105 1.81043 -0.00001 0.00000 0.00000 0.00000 1.81042 D106 -2.32758 0.00000 0.00000 0.00039 0.00039 -2.32719 D107 -2.14560 0.00000 0.00000 0.00003 0.00003 -2.14557 D108 -0.00042 0.00000 0.00000 0.00042 0.00042 0.00000 D109 2.52814 0.00000 0.00000 -0.00031 -0.00031 2.52783 D110 -1.60987 0.00000 0.00000 0.00009 0.00009 -1.60978 D111 2.38619 0.00000 0.00000 -0.00038 -0.00038 2.38580 D112 -1.75182 0.00000 0.00000 0.00001 0.00001 -1.75181 D113 2.60114 -0.00001 0.00000 0.00001 0.00001 2.60115 D114 0.11000 -0.00001 0.00000 -0.00151 -0.00151 0.10849 D115 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D116 -2.49133 0.00000 0.00000 -0.00133 -0.00133 -2.49266 D117 2.00124 0.00000 0.00000 0.00088 0.00088 2.00212 D118 -0.48991 -0.00001 0.00000 -0.00063 -0.00063 -0.49054 D119 1.55126 -0.00001 0.00000 0.00015 0.00015 1.55141 D120 -0.93989 -0.00001 0.00000 -0.00136 -0.00136 -0.94125 D121 0.52864 0.00000 0.00000 0.00030 0.00030 0.52894 D122 -0.91204 0.00001 0.00000 0.00093 0.00093 -0.91111 D123 2.21937 0.00000 0.00000 0.00041 0.00041 2.21978 D124 3.06369 0.00002 0.00000 0.00111 0.00111 3.06480 D125 -0.08809 0.00000 0.00000 0.00060 0.00060 -0.08749 D126 0.30610 0.00001 0.00000 0.00041 0.00041 0.30651 D127 -2.84568 -0.00001 0.00000 -0.00011 -0.00011 -2.84578 D128 -1.34946 0.00001 0.00000 0.00116 0.00116 -1.34829 D129 1.78195 -0.00001 0.00000 0.00065 0.00065 1.78260 D130 -0.90042 0.00001 0.00000 0.00204 0.00205 -0.89837 D131 2.23099 0.00000 0.00000 0.00153 0.00153 2.23252 D132 2.73053 0.00000 0.00000 0.00041 0.00041 2.73094 D133 -1.40739 0.00001 0.00000 0.00072 0.00072 -1.40667 D134 -0.00042 0.00000 0.00000 0.00042 0.00042 0.00000 D135 2.14484 0.00001 0.00000 0.00073 0.00073 2.14557 D136 2.32723 0.00000 0.00000 -0.00004 -0.00004 2.32719 D137 -1.81070 0.00001 0.00000 0.00027 0.00027 -1.81043 D138 1.60971 0.00000 0.00000 0.00007 0.00007 1.60978 D139 -2.52821 0.00000 0.00000 0.00038 0.00038 -2.52783 D140 1.75180 0.00000 0.00000 0.00001 0.00001 1.75181 D141 -2.38612 0.00000 0.00000 0.00032 0.00032 -2.38580 D142 -0.11314 0.00001 0.00000 0.00464 0.00465 -0.10850 D143 -2.60172 0.00000 0.00000 0.00057 0.00057 -2.60115 D144 2.48840 0.00000 0.00000 0.00425 0.00425 2.49265 D145 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D146 0.48633 0.00001 0.00000 0.00420 0.00420 0.49053 D147 -2.00225 0.00000 0.00000 0.00013 0.00013 -2.00212 D148 0.93697 0.00001 0.00000 0.00427 0.00427 0.94125 D149 -1.55161 0.00000 0.00000 0.00020 0.00020 -1.55141 D150 -1.13210 0.00000 0.00000 0.00089 0.00089 -1.13121 D151 -0.14679 0.00000 0.00000 0.00024 0.00024 -0.14656 D152 3.00382 0.00001 0.00000 0.00074 0.00074 3.00456 D153 -1.37362 0.00000 0.00000 0.00095 0.00095 -1.37268 D154 1.13227 0.00000 0.00000 -0.00106 -0.00106 1.13121 D155 -3.00359 -0.00001 0.00000 -0.00097 -0.00097 -3.00456 D156 0.14707 0.00000 0.00000 -0.00051 -0.00051 0.14656 D157 1.37370 0.00000 0.00000 -0.00102 -0.00102 1.37268 D158 -1.48131 0.00000 0.00000 -0.00010 -0.00010 -1.48140 D159 0.59956 0.00001 0.00000 0.00018 0.00018 0.59974 D160 0.66897 0.00000 0.00000 0.00018 0.00018 0.66915 D161 2.74984 0.00000 0.00000 0.00046 0.00046 2.75029 D162 -2.75039 0.00000 0.00000 0.00009 0.00009 -2.75030 D163 -0.66956 0.00000 0.00000 0.00040 0.00040 -0.66916 D164 -0.60011 0.00000 0.00000 0.00037 0.00037 -0.59974 D165 1.48072 0.00000 0.00000 0.00068 0.00068 1.48140 D166 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D167 -0.80513 0.00000 0.00000 0.00049 0.00049 -0.80464 D168 -1.31435 0.00001 0.00000 0.00076 0.00076 -1.31359 D169 -2.89111 0.00000 0.00000 -0.00001 -0.00001 -2.89112 D170 0.80535 0.00000 0.00000 -0.00071 -0.00071 0.80464 D171 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D172 -0.50901 0.00001 0.00000 0.00006 0.00006 -0.50895 D173 -2.08577 0.00000 0.00000 -0.00070 -0.00070 -2.08647 D174 1.31458 -0.00001 0.00000 -0.00098 -0.00098 1.31360 D175 0.50944 -0.00001 0.00000 -0.00048 -0.00048 0.50895 D176 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D177 -1.57655 -0.00001 0.00000 -0.00098 -0.00098 -1.57752 D178 2.89131 0.00000 0.00000 -0.00020 -0.00020 2.89112 D179 2.08617 0.00000 0.00000 0.00030 0.00030 2.08647 D180 1.57695 0.00000 0.00000 0.00057 0.00057 1.57752 D181 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D182 0.00075 0.00000 0.00000 -0.00075 -0.00075 0.00000 D183 -0.84399 0.00000 0.00000 -0.00093 -0.00093 -0.84492 D184 -1.15493 0.00000 0.00000 -0.00107 -0.00107 -1.15599 D185 2.06243 -0.00001 0.00000 -0.00041 -0.00041 2.06203 D186 -2.17507 0.00000 0.00000 -0.00031 -0.00031 -2.17538 D187 0.84483 0.00000 0.00000 0.00009 0.00009 0.84492 D188 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D189 -0.31085 0.00000 0.00000 -0.00023 -0.00023 -0.31108 D190 2.90651 0.00000 0.00000 0.00043 0.00043 2.90694 D191 -1.33099 0.00000 0.00000 0.00053 0.00053 -1.33046 D192 1.15593 0.00000 0.00000 0.00006 0.00006 1.15599 D193 0.31119 0.00000 0.00000 -0.00011 -0.00011 0.31108 D194 0.00025 0.00000 0.00000 -0.00025 -0.00025 0.00000 D195 -3.06557 0.00000 0.00000 0.00041 0.00041 -3.06517 D196 -1.01989 0.00000 0.00000 0.00050 0.00050 -1.01939 D197 -2.06063 0.00000 0.00000 -0.00139 -0.00139 -2.06202 D198 -2.90537 0.00000 0.00000 -0.00157 -0.00157 -2.90694 D199 3.06687 0.00000 0.00000 -0.00171 -0.00171 3.06517 D200 0.00105 0.00000 0.00000 -0.00105 -0.00105 0.00000 D201 2.04673 0.00000 0.00000 -0.00095 -0.00095 2.04578 D202 2.17671 0.00000 0.00000 -0.00133 -0.00133 2.17538 D203 1.33197 0.00000 0.00000 -0.00151 -0.00151 1.33047 D204 1.02103 0.00000 0.00000 -0.00164 -0.00164 1.01939 D205 -2.04479 -0.00001 0.00000 -0.00098 -0.00098 -2.04578 D206 0.00089 0.00000 0.00000 -0.00089 -0.00089 0.00000 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003889 0.001800 NO RMS Displacement 0.000631 0.001200 YES Predicted change in Energy=-7.492196D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-7-36-2\Freq\RHF\3-21G\C10H10O3\SCAN-USER-1\20-Mar-2011\0\ \#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq\\PL120 8_Transition_TS_endo_HF 3-21G\\0,1\C,-0.0150901005,0.0072415958,-0.004 5588848\C,-0.0154110942,0.0074071058,2.7160033118\H,0.1620638156,0.003 3582142,3.7752542802\H,0.1629101891,0.0030070131,-1.0637258535\O,2.951 7391284,1.0244294136,-0.8847338407\C,2.0211569579,-0.606091523,2.04070 66683\H,1.9643996275,-1.4555239618,2.680711713\C,2.0205787984,-0.60625 48136,0.6706229006\H,1.9638442763,-1.4559122732,0.0308853687\O,2.93200 05613,1.3894842974,1.3550475038\C,2.6729833393,0.6408628419,2.50222946 59\C,2.6726088113,0.640317278,0.2083197024\O,2.9522724753,1.0256085085 ,3.5950198084\C,-0.0799219118,1.2057377085,2.0538200913\H,0.1021734342 ,2.1210785905,2.5816364134\C,-0.0797507102,1.2056974831,0.6574889434\H ,0.1026469342,2.1209666566,0.1296734128\C,-0.6920745279,-1.2209357586, 0.575552249\H,-1.7194830715,-1.2072429526,0.2270544187\H,-0.2425533195 ,-2.1243822805,0.1861355815\C,-0.6917174544,-1.2211089444,2.1358598426 \H,-1.7189554575,-1.208571295,2.4848681917\H,-0.2411958436,-2.12427767 65,2.5248246372\\Version=EM64L-G09RevB.01\State=1-A\HF=-605.6103675\RM SD=8.432e-10\RMSF=4.680e-05\ZeroPoint=0.195462\Thermal=0.2048883\Dipol e=-1.8939527,-1.8417518,0.0005178\DipoleDeriv=-0.118739,0.1230269,0.07 82301,0.4866662,0.0179528,0.220495,0.0770228,0.0562602,0.0866851,-0.11 76799,0.1229376,-0.0782176,0.4860905,0.0182524,-0.220813,-0.0769568,-0 .0562765,0.0869061,0.098215,-0.0338023,-0.0090274,-0.0415569,0.0498441 ,-0.0213229,-0.0129796,-0.0039899,-0.0327125,0.0984576,-0.0338313,0.00 92258,-0.0416046,0.0498453,0.0212828,0.0130988,0.0039524,-0.0326254,-0 .6115319,-0.1139698,0.1971564,-0.3466593,-0.5397098,0.2680037,0.459011 2,0.1363289,-1.1566789,-0.1190124,-0.0620672,-0.1901903,-0.3843488,-0. 1526428,0.0001891,-0.5639354,-0.0074475,-0.0757297,0.1105748,-0.020489 2,-0.0125252,-0.0517817,0.0422806,0.0262231,-0.0220547,0.0257526,0.068 8355,-0.1172627,-0.0624979,0.1900986,-0.3840789,-0.1524562,-0.0003341, 0.564152,0.0075109,-0.0757743,0.1104082,-0.0203648,0.0126173,-0.051739 6,0.0422509,-0.0262245,0.0220678,-0.0258011,0.0688315,-0.4968086,-0.19 91179,-0.000046,-0.3257175,-0.617067,-0.0002143,0.0002629,-0.0002766,- 1.4803476,0.9451015,0.2972778,0.2286233,0.8469169,0.8155324,0.1028803, 0.4408063,0.1162891,1.8249453,0.9446412,0.2973587,-0.2285899,0.8456078 ,0.8155087,-0.1022731,-0.4411014,-0.1157431,1.8251216,-0.6117421,-0.11 40824,-0.1972322,-0.3471706,-0.5399094,-0.268352,-0.4591313,-0.1366754 ,-1.1563958,-0.3086731,0.0057325,0.2781035,-0.257852,-0.0064373,0.1601 378,0.4843522,0.0623876,-0.0911364,0.1929914,-0.0575777,-0.048266,-0.0 191029,-0.0096094,-0.0411106,-0.0044812,-0.0398035,0.0513272,-0.308685 ,0.0059155,-0.2782355,-0.2574985,-0.0064244,-0.1597444,-0.4847977,-0.0 621816,-0.0906054,0.1930451,-0.057632,0.0482979,-0.0191985,-0.0095547, 0.041091,0.0045464,0.0397625,0.0513408,0.1171707,-0.1056405,0.0199859, -0.0434851,0.1336209,0.1052648,0.015095,0.0073781,-0.0113078,-0.094207 1,-0.0385103,-0.0880902,-0.0273461,0.029431,-0.0216537,-0.0195568,0.01 31679,0.0563385,0.0355555,0.105781,0.0639633,0.0024352,-0.0718423,-0.0 766485,0.018294,-0.047886,0.0189812,0.1168834,-0.1058005,-0.0199524,-0 .0434722,0.1334246,-0.1051779,-0.0149014,-0.0073529,-0.0113345,-0.0941 574,-0.0386189,0.0881214,-0.0276412,0.0294905,0.021722,0.0195914,-0.01 30957,0.0563071,0.0354545,0.1059727,-0.064051,0.002538,-0.0717807,0.07 65791,-0.0184046,0.0477396,0.0190286\Polar=91.8316827,4.4379206,84.216 3323,0.0037616,0.0019929,108.7868836\PolarDeriv=6.9231569,-3.2806503,- 1.6616273,-0.442511,-2.322216,-4.442034,-17.4796151,0.8079444,1.713763 2,-4.7076382,-0.816357,-0.3218271,-3.4209146,-1.6127421,-1.345983,-3.2 715826,-0.0106344,0.4634961,6.8593967,-3.2731392,-1.6655881,0.4405207, 2.3214427,-4.4377586,-17.453269,0.7882388,1.718003,4.7252908,0.8180176 ,-0.3287385,3.430119,1.613163,1.3434909,-3.2800477,-0.0087325,-0.46563 02,0.8720723,0.313369,-0.0813653,1.1782163,-0.0341812,0.4487783,-0.259 6304,-0.3806841,-0.3340969,0.157882,1.4865136,-0.1355544,-0.4841707,-0 .0146453,0.3004872,-0.3626681,0.083512,8.9957396,0.8686389,0.3133928,- 0.0812087,-1.1783241,0.0347018,0.4511622,-0.2578805,-0.379649,-0.33443 88,-0.1573602,-1.4861225,-0.1368295,0.4845369,0.0148377,-0.3004878,-0. 3580591,0.082185,-8.9915716,5.8443623,2.113099,0.4259333,-5.5653483,-0 .9173465,2.461028,5.0857296,2.8729441,2.5022109,-1.5823539,-4.4347723, 2.5625236,-10.6050991,-2.7324742,-0.7009374,5.5167499,2.9432236,-12.78 16228,-1.5312416,1.5670559,2.1437837,8.7549846,-2.0022978,3.9503067,7. 8153958,0.6842514,-1.1424557,-0.6251127,0.3516661,2.5740886,26.2227142 ,-2.4728877,-3.6128444,1.0741439,1.2890656,2.2972428,1.9331713,-1.4076 018,-0.1695946,-0.0725286,-0.0002206,-0.3200902,-1.3269427,0.9403293,- 4.687775,-0.4886711,2.6742375,-1.6321465,0.3971719,-0.4017251,2.128588 1,1.0814144,-2.3716775,2.8754647,-1.6281141,1.5840883,2.1367833,-8.751 0993,2.0045226,3.9542596,7.8160535,0.6686545,-1.1351761,0.6325887,-0.3 501893,2.5702089,-26.2339629,2.4772837,3.6131596,1.0595011,1.2931935,- 2.29674,1.9450976,-1.4107977,-0.1683155,0.0730087,-0.0000057,-0.320452 5,-1.3315829,0.941274,-4.6911046,0.4890786,-2.6747212,-1.6315741,-0.39 55237,0.4015523,-2.1286511,1.0808807,-2.3715436,-2.8737376,0.2744524,1 .6823418,1.0514525,-0.001662,-0.0001781,-0.3601068,1.272385,3.0327285, 4.4386454,0.0006382,-0.0009867,1.1649304,-0.0057956,-0.00301,-0.001035 1,-0.1494923,0.5182088,-0.0011595,-4.8509554,-2.8201025,-0.0094878,-4. 3903143,-0.6168978,-1.269037,-10.908327,-2.1184668,-0.719172,-3.169566 5,-2.559445,-4.6071647,-7.4621974,-1.928156,0.6464026,-2.8019827,-2.19 88804,-5.9890048,-4.8353193,-2.8164301,-0.0069376,4.3911799,0.615533,- 1.2716346,-10.8882227,-2.1084735,-0.7175008,3.1585037,2.5577241,-4.605 7648,7.4622562,1.9253217,-0.6476416,-2.7992121,-2.1961353,5.993951,5.8 55626,2.1179174,0.4272389,5.565539,0.9183715,2.4594418,5.0943495,2.878 7494,2.5075491,1.5860754,4.4359242,2.5648532,10.6100784,2.7372306,0.70 28637,5.5204305,2.9472484,12.776775,-2.8297119,3.8454554,-1.7584156,-0 .0411349,-2.6557287,-0.2876464,15.4853355,-1.4453338,-1.1419815,-2.707 4425,-0.9731976,0.4060281,-20.9369873,-1.9482761,4.7748821,1.5017402,0 .0575216,0.3730695,-0.9176479,0.6347532,1.3190807,0.9744637,0.7430265, 0.0342839,0.0271291,-0.5389691,6.9752873,-0.3576217,2.8896846,1.497117 9,-0.0583895,-0.2157383,2.5902338,-0.4612755,2.4535632,2.0221418,-2.85 83744,3.8499668,-1.7612346,0.037457,2.6563577,-0.2908271,15.5044246,-1 .461359,-1.136408,2.6901595,0.972873,0.4036852,20.9417822,1.9436826,-4 .774053,1.4606163,0.0662966,-0.3772181,-0.9176504,0.633912,1.3216864,- 0.9724193,-0.744397,0.0357473,0.026895,-0.5377561,6.9743336,0.3568305, -2.8899502,1.4972707,0.0582173,0.2148993,-2.5897383,-0.4613123,2.45351 18,-2.0225346,4.1150714,1.7731827,-1.0906299,2.2650023,0.3839521,0.641 4603,0.8414699,-0.6369704,1.8071129,0.2569261,1.7379282,0.5663266,1.79 94386,0.2840438,1.5184338,0.2196847,0.5861686,-3.7014236,-9.6974567,-2 .120745,-0.6311374,-3.4182833,-0.6080572,-1.3514699,-0.4943499,-1.8949 929,-0.9648571,-0.5180795,-1.3109866,-0.2569377,-2.1472448,-0.6221878, -0.7890713,-2.5865274,-0.8158608,-1.7173596,0.0730176,-1.4768163,0.989 4746,-1.1867719,0.2793454,0.311311,0.5386654,0.2080271,-6.235338,0.090 0713,-2.6209412,-1.2294923,-0.3258444,-0.2249264,-1.5330042,0.1912898, -2.284279,-1.610516,4.1237283,1.7832892,-1.0881647,-2.2673313,-0.38626 65,0.6444125,0.8550149,-0.6340871,1.8071414,-0.259025,-1.7387836,0.565 6641,-1.8057798,-0.2844544,-1.5169025,0.221089,0.5851643,3.7025433,-9. 6962231,-2.1278717,-0.6333681,3.4202739,0.6104457,-1.3529537,-0.500958 9,-1.8976771,-0.9703869,0.5204462,1.3128193,-0.2587503,2.1501745,0.624 3761,0.7903779,-2.5881892,-0.8185181,1.7196325,0.0749032,-1.4776688,0. 9916419,1.1870823,-0.2799059,0.3118194,0.5379313,0.2112772,-6.2333552, -0.0916196,2.619065,-1.2279172,0.3254207,0.2248328,1.5314302,0.1928087 ,-2.2826013,1.6084621\HyperPolar=447.097064,18.2222712,-0.0419925,-25. 3140181,-0.0267354,-0.0230355,-0.0032262,-50.0629468,-49.6195321,0.034 6951\PG=C01 [X(C10H10O3)]\NImag=1\\0.18139433,0.11683188,0.63623213,-0 .10435074,0.12845268,0.76545640,-0.03946876,0.03873863,-0.00214311,0.1 8125326,0.03874903,-0.04837368,-0.00509424,0.11675217,0.63642182,0.002 12335,0.00511272,-0.00449194,0.10408318,-0.12841737,0.76559115,0.00007 593,-0.00083176,0.00238341,-0.05268744,-0.00363409,-0.05320072,0.04907 992,-0.00054239,-0.00099579,-0.00032957,-0.00468827,-0.06771666,-0.002 93581,0.00501307,0.06870748,0.00026496,-0.00047273,0.00041770,-0.05705 725,0.00602928,-0.36807494,0.06064497,-0.00466226,0.38681579,-0.052733 41,-0.00363544,0.05336920,0.00007777,-0.00083739,-0.00238196,-0.000441 54,0.00018173,0.00018042,0.04916421,-0.00468651,-0.06771481,0.00287873 ,-0.00054289,-0.00099466,0.00033007,0.00018183,0.00011553,-0.00005014, 0.00499716,0.06870674,0.05720138,-0.00608581,-0.36801560,-0.00026334,0 .00047039,0.00041647,-0.00018099,0.00005024,-0.00001653,-0.06079175,0. 00471850,0.38675226,0.00201648,-0.00166132,0.00160319,0.00001013,0.000 61075,0.00005712,0.00003629,-0.00007283,0.00000310,0.00153288,0.000262 46,0.00072035,0.10232002,0.00020526,0.00163581,0.00137194,-0.00376811, 0.00463429,-0.00019537,0.00001076,-0.00004846,-0.00000584,0.00017693,- 0.00067396,-0.00009260,0.09259619,0.18168863,-0.00320905,-0.00262568,- 0.00373189,0.00314381,-0.00467169,0.00093020,-0.00025305,0.00000514,0. 00015543,0.00286958,0.00077010,0.00141947,-0.19862727,-0.26354363,0.86 458022,0.02757489,-0.02788892,-0.00613701,0.06375765,-0.05864450,-0.01 032693,-0.00497154,0.00040189,0.00102578,-0.00191014,0.00027489,0.0001 9888,0.00115122,-0.00102787,-0.00150316,0.17208960,-0.01418378,0.01160 292,0.00088577,-0.01487204,0.00665526,-0.00016369,0.00014098,-0.000157 00,0.00049806,0.00101947,-0.00034973,0.00017009,-0.00572772,-0.0073902 8,0.00545529,0.14775626,0.66149457,-0.06396913,0.05889869,-0.00525107, -0.06205984,0.05434304,-0.01189232,0.00931540,-0.00249523,-0.00176809, 0.00248049,-0.00042364,-0.00002885,0.00016365,-0.00561184,0.00602271,0 .07333718,-0.18710228,0.78278697,-0.00741886,0.00829120,0.00003922,-0. 01737170,0.01693108,-0.00256817,0.00112573,0.00006269,0.00015993,0.000 18372,-0.00018491,0.00002069,-0.00105789,0.00025671,0.00130440,-0.0299 2302,-0.02228371,-0.00851631,0.04157013,0.00151503,-0.00169392,-0.0005 4055,0.00584819,-0.00628706,0.00112946,-0.00004218,-0.00020132,-0.0005 9817,-0.00012914,0.00002433,-0.00002371,0.00099942,0.00115432,0.000648 49,-0.02920213,-0.28200220,0.16712541,0.02543588,0.28771842,0.00162532 ,-0.00099941,-0.00056835,0.00187543,-0.00086909,0.00060026,0.00044225, -0.00041246,0.00014516,-0.00026436,0.00005500,-0.00003258,0.00173031,0 .00213025,-0.00038899,0.00845581,0.16081600,-0.18631392,-0.01170909,-0 .17431698,0.18851438,0.06382640,-0.05874255,0.01036414,0.02760406,-0.0 2792816,0.00614594,-0.00190660,0.00027413,-0.00020286,-0.00498956,0.00 040893,-0.00103365,0.00989786,-0.01534580,0.01391285,-0.09896073,-0.00 284639,0.05976331,0.00956610,-0.00035028,0.00230115,0.17204070,-0.0148 8918,0.00665067,0.00015716,-0.01415382,0.01157861,-0.00088930,0.001016 95,-0.00034848,-0.00016820,0.00014757,-0.00015847,-0.00049578,-0.01301 694,-0.00195175,0.01634218,-0.00288636,-0.13479703,-0.01042210,-0.0032 8609,0.01229086,0.03009633,0.14780044,0.66154444,0.06213414,-0.0543980 6,-0.01188876,0.06391840,-0.05886196,-0.00522824,-0.00247194,0.0004209 7,-0.00003405,-0.00934230,0.00250577,-0.00178478,0.02338829,0.04722823 ,-0.02068148,-0.05994362,0.01035592,-0.39389880,0.01224763,-0.00797377 ,-0.00906021,-0.07318427,0.18705765,0.78267215,-0.01739589,0.01696359, 0.00256532,-0.00741916,0.00829496,-0.00004330,0.00018324,-0.00018485,- 0.00002030,0.00112756,0.00006237,-0.00015813,-0.00063711,0.00140388,-0 .00003587,0.00955157,-0.00331191,-0.01227170,-0.00473817,0.00118688,0. 00081984,-0.02989834,-0.02226795,0.00854368,0.04158583,0.00585058,-0.0 0629451,-0.00112861,0.00151395,-0.00169235,0.00054162,-0.00012907,0.00 002435,0.00002363,-0.00004228,-0.00020178,0.00059822,-0.00032936,0.001 83635,0.00299267,-0.00034736,0.01228603,0.00796659,0.00118526,0.000207 74,-0.00107529,-0.02920330,-0.28207972,-0.16705846,0.02542824,0.287820 80,-0.00187380,0.00086710,0.00059911,-0.00162319,0.00099632,-0.0005687 3,0.00026450,-0.00005492,-0.00003253,-0.00044431,0.00041411,0.00014594 ,-0.00024467,-0.00184695,0.00002524,-0.00229827,-0.03010203,-0.0090468 6,-0.00081877,0.00107572,0.00098312,-0.00846684,-0.16076011,-0.1861936 0,0.01171681,0.17425078,0.18838087,0.00349938,-0.00018887,0.00105348,0 .00348763,-0.00018234,-0.00105354,-0.00063523,-0.00003662,0.00004388,- 0.00063732,-0.00003659,-0.00004404,0.02238732,0.00919328,0.00948433,0. 00741027,-0.02676430,0.02121877,-0.00021445,-0.00309316,-0.00321564,0. 00737587,-0.02678774,-0.02122599,-0.00021586,-0.00309523,0.00322013,0. 11636026,0.00089363,-0.00123814,-0.00019726,0.00089694,-0.00123820,0.0 0019901,0.00007233,-0.00006562,-0.00015886,0.00007355,-0.00006582,0.00 015971,0.00550253,0.03350102,0.00605148,-0.02398160,-0.04467456,0.0290 7661,-0.00391674,-0.00363271,-0.00396859,-0.02399508,-0.04468571,-0.02 905604,-0.00391424,-0.00363268,0.00397272,0.13206413,0.38192256,0.0061 1869,-0.00419955,0.00051325,-0.00611932,0.00419288,0.00051373,-0.00026 509,-0.00039140,0.00064884,0.00026766,0.00039280,0.00064975,-0.0065483 7,-0.03286103,-0.10618151,0.01260424,0.01704040,-0.01637337,0.00139687 ,0.00201903,0.00325285,-0.01260100,-0.01700206,-0.01635667,-0.00139381 ,-0.00201397,0.00324974,0.00002900,0.00001130,0.48046828,-0.00238351,0 .00043734,-0.00061373,-0.02531764,0.00083555,0.00047636,0.00164556,0.0 0008680,-0.00003952,0.00022074,0.00025768,0.00002745,0.00170171,-0.005 54505,-0.00727418,-0.09413388,-0.04808605,-0.03307548,0.00040798,0.004 46949,0.00155963,-0.00111213,-0.00646586,-0.00181168,0.00574982,-0.002 29827,0.00330002,-0.09077793,-0.04428801,0.01553336,0.33949265,0.01428 561,-0.01407394,-0.00068956,-0.00584516,-0.00045376,0.00183137,0.00127 300,0.00068981,-0.00030456,-0.00067878,0.00034037,0.00005457,-0.004394 70,-0.00929007,-0.02475106,-0.04236487,-0.17763277,-0.01922532,-0.0094 4457,-0.01156047,-0.01111907,-0.01892944,-0.00821757,-0.04051993,-0.00 288782,-0.00222021,0.00269912,-0.04468831,-0.17623118,0.04994923,0.157 67958,0.54371429,-0.00111832,-0.00150310,-0.00314494,-0.00472692,-0.00 181406,0.00342905,0.00541414,0.00122881,-0.00257915,-0.00044818,-0.000 13704,-0.00028574,-0.00129076,0.00200606,0.02575923,-0.00901805,-0.006 33189,-0.10609631,0.01096503,0.02134625,0.00973440,-0.01938619,-0.0383 8803,-0.03185135,0.00099938,0.00656935,-0.00734033,0.01110817,0.032944 44,-0.12324626,0.19015932,0.26153837,1.12179084,-0.02536611,0.00083998 ,-0.00047793,-0.00238695,0.00044101,0.00061272,0.00021986,0.00025746,- 0.00002730,0.00164152,0.00008528,0.00003981,-0.13731572,-0.07803575,0. 17734459,-0.00110598,-0.00643370,0.00176615,0.00574728,-0.00230566,-0. 00330823,-0.09411212,-0.04812497,0.03313002,0.00040105,0.00446515,-0.0 0156036,-0.09079615,-0.04431730,-0.01553476,0.00473088,0.02376129,-0.0 0786009,0.33950499,-0.00581527,-0.00045966,-0.00183817,0.01426646,-0.0 1405232,0.00068877,-0.00067674,0.00033862,-0.00005545,0.00126611,0.000 69153,0.00030204,-0.07453313,-0.20305880,0.25312457,-0.01887902,-0.008 21212,0.04050626,-0.00288981,-0.00222307,-0.00270063,-0.04240265,-0.17 760515,0.01928024,-0.00945585,-0.01158203,0.01113465,-0.04471299,-0.17 627901,-0.04992656,0.02375029,0.04954720,-0.02597298,0.15757811,0.5434 4544,0.00473712,0.00181456,0.00344256,0.00112025,0.00150525,-0.0031464 2,0.00044662,0.00013628,-0.00028510,-0.00542842,-0.00123324,-0.0025845 8,0.17869777,0.25339196,-0.75431486,0.01938434,0.03837891,-0.03189504, -0.00100633,-0.00657035,-0.00733624,0.00903448,0.00638698,-0.10611885, -0.01096686,-0.02134341,0.00974133,-0.01110170,-0.03290517,-0.12320624 ,0.00781110,0.02587973,-0.13130191,-0.19008112,-0.26124720,1.12216670, 0.00000623,0.00061439,-0.00005715,0.00201719,-0.00165595,-0.00160516,0 .00152924,0.00026239,-0.00071626,0.00003656,-0.00007296,-0.00000289,0. 00015669,0.00086219,0.00025064,0.00989485,-0.01304041,-0.02338575,-0.0 0063791,-0.00032988,0.00024522,0.00115870,-0.00572588,-0.00015493,-0.0 0106056,0.00099805,-0.00172929,0.02238454,0.00550316,0.00651134,-0.137 35821,-0.07466308,-0.17873781,0.00170562,-0.00438681,0.00129763,0.1023 6547,-0.00377482,0.00464168,0.00019542,0.00021674,0.00163232,-0.001371 64,0.00017433,-0.00067165,0.00009439,0.00001165,-0.00004893,0.00000625 ,0.00086308,0.00209814,0.00371060,-0.01537392,-0.00199382,-0.04724853, 0.00140360,0.00183342,0.00184558,-0.00101677,-0.00739885,0.00562128,0. 00025358,0.00115385,-0.00213118,0.00919698,0.03351362,0.03278830,-0.07 816504,-0.20334401,-0.25369739,-0.00554251,-0.00928019,-0.00198468,0.0 9273960,0.18200245,-0.00315040,0.00467504,0.00092883,0.00321326,0.0026 2118,-0.00372166,-0.00286739,-0.00076767,0.00141727,0.00025443,-0.0000 0516,0.00015597,-0.00025474,-0.00371823,-0.01354369,-0.01391820,-0.016 36560,-0.02064975,0.00003591,-0.00299413,0.00002486,0.00151257,-0.0054 4796,0.00602704,-0.00130599,-0.00064919,-0.00038686,-0.00951834,-0.006 12733,-0.10618867,-0.17737893,-0.25341602,-0.75396570,0.00728461,0.024 76215,0.02574314,0.19868308,0.26392344,0.86421193,0.00785671,0.0015692 9,0.00066513,-0.06675343,-0.00484582,-0.01625085,0.00400120,0.00342292 ,-0.00260321,0.00902739,-0.00087028,0.00220070,-0.00055999,-0.00122117 ,0.00115796,-0.01526145,0.00852259,0.00787838,0.00011931,-0.00031584,- 0.00072602,-0.00679080,0.00450870,-0.00050006,-0.00048855,0.00017272,- 0.00015281,-0.00020330,0.00122496,-0.00144650,-0.00381368,0.00017712,0 .00120864,0.00180692,0.00491245,-0.00069089,-0.00141540,0.00066351,-0. 00148960,0.20540977,-0.02448087,0.03827342,-0.04018713,-0.03719427,-0. 34890906,0.14185466,-0.00073351,0.00500366,-0.00381970,0.00275875,-0.0 0647247,-0.00246540,-0.00016633,-0.00154337,0.00260977,0.04022838,-0.0 1986394,-0.04312150,-0.00658786,0.00189035,0.00056739,0.02885340,-0.01 087812,0.03773096,-0.00489171,0.00107955,-0.00037163,0.00010955,0.0005 5629,0.00156118,-0.00019335,0.00745149,0.00107717,-0.00243348,0.002494 67,-0.00117601,-0.00075387,-0.00332119,-0.00367327,0.05295866,0.823344 95,0.05549589,-0.08145969,-0.04253136,0.03811693,0.07526975,-0.2041072 2,-0.00678264,0.03841783,-0.01149153,-0.00248260,-0.00142090,0.0005717 0,0.00029945,0.00438628,-0.00496309,-0.05971050,0.02269537,0.06095364, 0.00935849,-0.00269579,-0.00098350,-0.04556991,0.01622545,-0.06738486, 0.01042480,-0.00241322,0.00143410,-0.00040838,-0.00077917,0.00070387,0 .00385098,-0.00220383,-0.00089624,0.00362777,-0.01070098,0.00121547,0. 00003040,0.00238948,0.00415245,0.04292528,0.03562053,0.72061820,0.0090 0076,-0.00193955,-0.00034747,0.01090984,-0.00101945,0.00064536,-0.0056 5309,0.00125207,0.00144044,-0.00007561,-0.00006384,-0.00009894,0.00001 458,0.00022253,-0.00070420,-0.00289606,0.00071239,0.00325074,0.0006252 2,-0.00022906,-0.00000487,-0.00186950,0.00046140,-0.00333678,0.0004614 8,-0.00012405,0.00007328,0.00020406,-0.00072941,-0.00058067,-0.0007204 8,0.00163432,0.00099845,0.00030340,-0.00007301,0.00116252,0.00059125,- 0.00070105,-0.00017971,-0.05919486,-0.04655939,-0.03644406,0.04283448, -0.00174750,0.00110544,0.00124272,-0.00984398,-0.02292498,-0.01823819, 0.00047941,0.00097342,0.00024308,-0.00006728,0.00018127,0.00017385,0.0 0005749,-0.00003554,0.00029882,0.00101688,0.00003452,-0.00029792,-0.00 016960,0.00005754,0.00000453,0.00014896,0.00009002,0.00071545,-0.00013 716,0.00005040,-0.00000417,-0.00033289,0.00053768,0.00056351,0.0004471 1,-0.00182208,-0.00162581,-0.00013709,-0.00021801,-0.00070615,-0.00059 858,0.00092145,0.00088841,-0.04236603,-0.29475034,-0.12762965,0.050572 76,0.31170640,0.00033876,0.00185434,-0.00649554,0.00544398,0.02007857, 0.01341864,0.00115581,-0.00039329,0.00077247,0.00050372,-0.00163063,-0 .00050981,0.00011694,0.00021385,0.00011453,-0.00029105,0.00013161,0.00 055428,0.00018362,-0.00001416,-0.00001729,-0.00036106,0.00046668,-0.00 040934,0.00003017,0.00006272,-0.00002871,-0.00064312,0.00091776,0.0001 4634,0.00037272,-0.00126236,0.00069196,-0.00025532,-0.00080416,-0.0006 1755,-0.00011852,0.00020710,-0.00030042,-0.02994958,-0.12763636,-0.145 33725,0.03119326,0.13748786,0.15142189,-0.06675410,-0.00483848,0.01627 777,0.00787606,0.00154879,-0.00065351,0.00903092,-0.00087074,-0.002194 70,0.00398960,0.00343462,0.00260625,-0.00141373,0.00066248,0.00149061, -0.00680616,0.00451002,0.00051420,-0.00048580,0.00017126,0.00015332,-0 .01529211,0.00853887,-0.00788880,0.00011959,-0.00031595,0.00072622,-0. 00020108,0.00122558,0.00144846,0.00180447,0.00492597,0.00068517,-0.003 82038,0.00018312,-0.00120836,-0.00055905,-0.00122513,-0.00115620,-0.07 832685,-0.01306222,0.01367495,0.00428447,0.00021401,-0.00650355,0.2054 9728,-0.03720493,-0.34880816,-0.14179594,-0.02448180,0.03826920,0.0401 6607,0.00275851,-0.00647037,0.00246835,-0.00072873,0.00500160,0.003818 93,-0.00075077,-0.00332173,0.00367439,0.02882158,-0.01088567,-0.037738 84,-0.00488789,0.00108033,0.00037309,0.04028815,-0.01987508,0.04314225 ,-0.00659406,0.00189109,-0.00056620,0.00011298,0.00055466,-0.00156305, -0.00243226,0.00249333,0.00117598,-0.00019471,0.00745857,-0.00107574,- 0.00016779,-0.00154393,-0.00260856,-0.01307686,-0.15939618,0.04571866, -0.00156349,0.00595407,-0.03461998,0.05302335,0.82325724,-0.03810394,- 0.07518109,-0.20406954,-0.05546193,0.08144324,-0.04257425,0.00247944,0 .00142287,0.00057426,0.00679036,-0.03841812,-0.01147600,-0.00002421,-0 .00239331,0.00415654,0.04551563,-0.01623895,-0.06738118,-0.01041838,0. 00241486,0.00143667,0.05975699,-0.02269025,0.06096775,-0.00936641,0.00 269521,-0.00098069,0.00040804,0.00077814,0.00070184,-0.00362675,0.0107 0421,0.00121561,-0.00385302,0.00221921,-0.00090061,-0.00030283,-0.0043 8948,-0.00496287,-0.01360557,-0.04574304,-0.31389954,0.00581597,0.0035 9994,-0.01310656,-0.04310091,-0.03567235,0.72056443,0.01092257,-0.0010 2031,-0.00064457,0.00900357,-0.00194172,0.00035368,-0.00007625,-0.0000 6441,0.00009919,-0.00564998,0.00125220,-0.00144396,0.00059055,-0.00069 971,0.00017745,-0.00187047,0.00046541,0.00334299,0.00046157,-0.0001241 8,-0.00007325,-0.00290469,0.00071343,-0.00325865,0.00062712,-0.0002291 3,0.00000459,0.00020268,-0.00072972,0.00057986,0.00030309,-0.00007541, -0.00116346,-0.00072140,0.00163328,-0.00099624,0.00001491,0.00022352,0 .00070506,0.00428613,-0.00157014,-0.00582152,-0.00405739,0.00098644,0. 00029220,-0.05922363,-0.04663455,0.03650920,0.04286358,-0.00985725,-0. 02291721,0.01823663,-0.00174918,0.00110601,-0.00124395,-0.00006720,0.0 0018133,-0.00017395,0.00048015,0.00097329,-0.00024269,-0.00059889,0.00 092125,-0.00088789,0.00014961,0.00008902,-0.00071739,-0.00013729,0.000 05046,0.00000418,0.00101852,0.00003367,0.00029981,-0.00016996,0.000057 61,-0.00000450,-0.00033423,0.00053827,-0.00056421,-0.00013694,-0.00021 725,0.00070754,0.00044875,-0.00182237,0.00162562,0.00005736,-0.0000360 3,-0.00029953,0.00021502,0.00595629,-0.00359926,0.00098683,0.00082207, 0.00027141,-0.04243879,-0.29474096,0.12763507,0.05065483,0.31168965,-0 .00544636,-0.02007172,0.01341781,-0.00033262,-0.00185617,-0.00649464,- 0.00050454,0.00163037,-0.00051031,-0.00115733,0.00039463,0.00077075,0. 00011821,-0.00020625,-0.00030189,0.00035912,-0.00046610,-0.00040758,-0 .00002998,-0.00006277,-0.00002872,0.00029110,-0.00013123,0.00055264,-0 .00018347,0.00001416,-0.00001740,0.00064483,-0.00091914,0.00014624,0.0 0025515,0.00080453,-0.00061844,-0.00037322,0.00126212,0.00069483,-0.00 011686,-0.00021382,0.00011478,0.00651330,0.03461788,-0.01310860,-0.000 29404,-0.00027110,0.00101639,0.03000137,0.12763826,-0.14533638,-0.0312 5448,-0.13749262,0.15142228,-0.08756047,-0.05169615,0.01999180,0.00365 787,-0.00423211,-0.01921989,-0.00133506,-0.00282366,-0.00046231,0.0007 0666,-0.00266168,0.00016245,-0.00082777,-0.00085047,0.00115044,-0.0036 6309,0.00215294,0.01007420,0.00135333,-0.00007476,-0.00037658,-0.02641 932,-0.00507717,-0.00795952,0.00067952,-0.00224755,-0.00046967,0.00007 043,-0.00052333,-0.00199079,-0.00000789,-0.00333614,0.00052966,0.00016 307,0.00331583,-0.00108443,-0.00003952,0.00093419,0.00075377,-0.003837 23,0.00611633,-0.00495195,-0.00115472,0.00029638,-0.00007973,0.0039096 1,0.00681226,0.00703495,0.00619915,0.00214435,0.00195974,0.61061275,-0 .04023207,-0.16130185,0.02704734,0.00183808,0.00732617,-0.03379173,-0. 00419060,-0.00411521,-0.00076491,-0.00115387,0.00324514,-0.00262015,0. 00087207,-0.00004155,0.00017785,0.00104207,-0.00030435,-0.00125559,-0. 00017197,0.00001019,0.00023060,0.00039285,-0.00176728,0.00178977,0.002 06829,0.00019798,-0.00014143,-0.00008484,-0.00036273,0.00026252,-0.000 16468,0.00018485,-0.00030323,-0.00151188,0.00010749,-0.00116480,0.0000 2460,-0.00003885,0.00012264,0.00431759,-0.00256751,0.00671896,-0.00011 025,0.00035561,0.00043018,-0.01614527,-0.03544136,0.00920150,-0.003518 57,-0.00176978,-0.00355506,-0.05578677,0.60177042,0.02133436,0.0220773 9,-0.11975230,-0.00552719,-0.01194451,-0.01871372,0.00284301,-0.001266 07,0.00079218,0.01795064,0.02859304,-0.00672066,-0.00014895,-0.0003519 1,0.00129564,0.00047430,0.00053290,0.00050924,-0.00042252,0.00018893,- 0.00008421,-0.00369357,-0.00148321,0.00052732,0.00091481,-0.00046821,- 0.00034631,0.00019417,0.00005107,-0.00050373,0.00019803,-0.00037210,0. 00031807,0.00033844,0.00093400,-0.00166880,0.00008980,0.00013245,-0.00 006248,-0.00316746,0.00540971,-0.00530542,0.00057522,0.00047506,-0.000 17377,-0.01050665,-0.01014692,0.02149750,0.00337050,-0.00358065,-0.001 47415,0.01546440,0.05396100,0.49487761,-0.01821237,-0.00599276,-0.0040 1830,0.00106103,-0.00104168,0.00066162,0.00000890,0.00000961,0.0000280 4,0.00008564,-0.00027932,0.00068229,-0.00015883,-0.00023855,0.00023093 ,-0.00061128,0.00037743,0.00177603,0.00018736,-0.00006346,-0.00001023, -0.00267573,-0.00098091,-0.00067701,0.00068996,-0.00035902,-0.00010365 ,-0.00002766,-0.00032549,-0.00030806,0.00021648,-0.00023946,0.00031023 ,-0.00003558,0.00074843,-0.00035318,-0.00006056,0.00001413,-0.00008155 ,-0.00044194,0.00117882,-0.00240096,-0.00008465,-0.00002620,0.00000571 ,0.00106766,0.00210546,0.00322992,0.00051766,-0.00016931,0.00003369,-0 .30972052,0.00792669,-0.08531686,0.33955782,-0.03314928,-0.00731229,-0 .00980739,0.00031689,-0.00095696,-0.00024285,-0.00008824,0.00012553,-0 .00000219,0.00045155,0.00066754,0.00018651,-0.00041352,-0.00019892,0.0 0036073,0.00025411,0.00030448,0.00128937,0.00010528,-0.00000630,-0.000 14647,-0.00284843,-0.00121662,-0.00089825,-0.00009845,0.00014926,0.000 26372,-0.00013548,0.00020232,-0.00063250,0.00006652,-0.00080218,0.0003 5365,0.00082202,0.00081816,0.00013707,-0.00003044,0.00016699,-0.000027 58,-0.00065002,0.00150229,-0.00070001,-0.00009973,-0.00003544,-0.00001 055,-0.00143663,0.00052830,0.00305715,0.00147283,-0.00012171,0.0002059 2,0.00630474,-0.05863949,0.00068117,-0.00434731,0.06298333,0.01466469, 0.00303164,0.00558624,0.00055026,0.00299011,-0.00421431,-0.00145774,-0 .00083100,-0.00001119,-0.00056688,-0.00048824,-0.00011614,0.00021395,0 .00024408,-0.00040444,0.00037574,-0.00013902,-0.00076119,0.00010254,0. 00001975,0.00003460,0.00254435,0.00097715,0.00049589,-0.00043754,0.000 34627,0.00008529,-0.00005411,0.00010939,0.00056774,0.00008213,0.000297 39,-0.00040102,-0.00028591,-0.00088603,0.00034957,-0.00005951,-0.00002 833,0.00018528,0.00095395,-0.00123467,0.00128584,-0.00002366,-0.000044 83,0.00004947,0.00081309,-0.00075882,-0.00190401,-0.00066582,-0.000007 17,-0.00010990,-0.08036315,0.00110746,-0.07975799,0.08639448,-0.004577 89,0.09694413,0.00624469,-0.02048065,-0.00896679,0.00014374,-0.0000955 0,-0.00085589,-0.00017323,-0.00008395,-0.00008833,0.00014712,0.0010843 1,-0.00036565,0.00018437,0.00007771,-0.00013080,-0.00004332,0.00053078 ,-0.00004703,-0.00008121,-0.00002378,-0.00005983,-0.00020194,-0.002580 24,0.00019268,-0.00078345,-0.00072993,0.00003330,0.00014052,0.00005749 ,-0.00008963,-0.00016334,-0.00029167,-0.00006706,-0.00061026,0.0000329 0,-0.00000260,0.00007214,0.00011762,0.00010832,0.00015212,0.00027674,- 0.00013896,-0.00005821,0.00004501,0.00000919,-0.00056452,-0.00277511,0 .00283329,-0.00018921,-0.00081195,-0.00054793,-0.11173186,0.10630220,0 .04410066,-0.01673237,0.03343111,0.01335560,0.12236188,0.01179062,-0.0 2662332,-0.01282872,-0.00171974,0.00130836,0.00004992,0.00024603,-0.00 007599,-0.00000675,-0.00026321,0.00079504,0.00054494,-0.00005934,0.000 05090,0.00023284,0.00082441,-0.00019735,-0.00194500,-0.00021366,0.0000 4616,-0.00006453,0.00230172,-0.00101360,0.00071162,-0.00146720,0.00089 833,0.00032810,0.00000792,0.00047061,0.00028072,0.00007355,0.00042434, 0.00003141,0.00036233,0.00008751,0.00023321,-0.00003309,-0.00009512,-0 .00011995,0.00035429,0.00015736,0.00200250,0.00015373,-0.00002453,-0.0 0006680,-0.00212574,-0.00510336,0.00356717,-0.00073569,-0.00108928,-0. 00096845,0.10053268,-0.25554123,-0.08404176,0.00156997,-0.00003029,0.0 0023250,-0.11021110,0.28074100,-0.00841687,0.01240578,0.00693489,0.001 39267,0.00114503,-0.00442529,-0.00036430,-0.00113634,-0.00041870,-0.00 034013,-0.00047896,0.00032772,-0.00002280,-0.00000286,-0.00010669,-0.0 0010454,-0.00039808,0.00000142,-0.00002554,-0.00007828,-0.00015875,-0. 00037497,0.00016344,-0.00009642,-0.00017919,0.00022076,0.00050652,0.00 008865,0.00022176,0.00021561,0.00023774,0.00008112,-0.00021622,-0.0000 0790,-0.00007472,0.00032152,-0.00007938,0.00003898,0.00003682,-0.00047 233,0.00043965,-0.00063169,-0.00008154,-0.00001277,0.00007120,0.002138 67,0.00298202,0.00012055,0.00035739,0.00045099,0.00032532,0.04427408,- 0.08373968,-0.09566336,-0.00463963,0.01039734,0.00434478,-0.04879533,0 .08788600,0.10471767,0.00366482,-0.00423242,0.01925878,-0.08753682,-0. 05164332,-0.01997102,0.00070951,-0.00266138,-0.00016122,-0.00134099,-0 .00282999,0.00046342,-0.00004087,0.00093266,-0.00075322,-0.02638658,-0 .00507259,0.00795938,0.00067619,-0.00224847,0.00046885,-0.00367947,0.0 0214613,-0.01006791,0.00135412,-0.00007612,0.00037697,0.00007214,-0.00 052427,0.00198977,0.00016491,0.00331922,0.00108209,-0.00000684,-0.0033 3010,-0.00052803,-0.00082842,-0.00085196,-0.00114987,0.00392867,0.0068 1584,-0.00703601,0.00620911,0.00214226,-0.00195813,-0.00384350,0.00611 682,0.00495260,-0.00115688,0.00029662,0.00007921,-0.08256382,0.0005963 9,0.00349859,0.00161472,0.00045507,-0.03486134,-0.00011479,-0.00036323 ,0.01568524,0.61071937,0.00184719,0.00731283,0.03376989,-0.04019214,-0 .16135211,-0.02706377,-0.00116100,0.00324224,0.00261844,-0.00418519,-0 .00411028,0.00076242,0.00002447,-0.00003815,-0.00012246,0.00037018,-0. 00177575,-0.00178568,0.00206967,0.00019364,0.00014267,0.00104120,-0.00 030068,0.00124741,-0.00017160,0.00000983,-0.00023080,-0.00008429,-0.00 036418,-0.00025894,-0.00151350,0.00011288,0.00116744,-0.00016407,0.000 18132,0.00030116,0.00087017,-0.00004280,-0.00018011,-0.01612419,-0.035 42931,-0.00921140,-0.00352029,-0.00176643,0.00355234,0.00431792,-0.002 56274,-0.00671020,-0.00011195,0.00035570,-0.00043065,0.00061677,-0.093 77271,0.00351974,0.00079518,-0.00007342,0.00018885,-0.00312646,0.00255 259,-0.02992328,-0.05570566,0.60160183,0.00554578,0.01194040,-0.018715 68,-0.02131548,-0.02212579,-0.11976939,-0.01794657,-0.02860493,-0.0067 2930,-0.00284044,0.00126621,0.00079071,-0.00008954,-0.00013197,-0.0000 6339,0.00369026,0.00148964,0.00053521,-0.00091437,0.00046907,-0.000346 43,-0.00048130,-0.00053227,0.00050328,0.00042396,-0.00018989,-0.000084 63,-0.00019454,-0.00005022,-0.00050597,-0.00033782,-0.00093910,-0.0016 6632,-0.00019834,0.00037121,0.00031935,0.00014996,0.00035370,0.0012954 1,0.01050412,0.01016799,0.02148859,-0.00336711,0.00358073,-0.00147662, 0.00316157,-0.00540618,-0.00529496,-0.00057539,-0.00047494,-0.00017356 ,-0.00355554,-0.00348763,-0.15571076,0.00358740,-0.00058476,-0.0198847 3,-0.00104883,0.00349859,-0.01399341,-0.01551720,-0.05389771,0.4948972 9,0.00106356,-0.00104032,-0.00066622,-0.01817688,-0.00599730,0.0040237 1,0.00008814,-0.00027936,-0.00068309,0.00001018,0.00001029,-0.00002835 ,-0.00006050,0.00001374,0.00008203,-0.00267188,-0.00097971,0.00067681, 0.00068958,-0.00035956,0.00010392,-0.00061331,0.00037655,-0.00177447,0 .00018741,-0.00006352,0.00000992,-0.00002728,-0.00032587,0.00030769,-0 .00003612,0.00074859,0.00035331,0.00021633,-0.00023777,-0.00031064,-0. 00015854,-0.00023874,-0.00023092,0.00106220,0.00210178,-0.00322784,0.0 0051695,-0.00016961,-0.00003309,-0.00044144,0.00117745,0.00239720,-0.0 0008437,-0.00002608,-0.00000572,0.00163076,0.00080225,-0.00360109,0.00 320120,-0.00010703,-0.00099543,0.00055020,-0.00055495,0.00002642,-0.30 967602,0.00764581,0.08544283,0.33950550,0.00031837,-0.00095788,0.00024 512,-0.03315222,-0.00734072,0.00982990,0.00045230,0.00066998,-0.000186 50,-0.00008949,0.00012540,0.00000191,-0.00003073,0.00016652,0.00002783 ,-0.00284326,-0.00121438,0.00089823,-0.00009856,0.00014960,-0.00026431 ,0.00025151,0.00030323,-0.00128852,0.00010519,-0.00000630,0.00014665,- 0.00013480,0.00020207,0.00063166,0.00082211,0.00081856,-0.00013819,0.0 0006701,-0.00080032,-0.00035293,-0.00041363,-0.00019938,-0.00036015,-0 .00142898,0.00052752,-0.00306245,0.00147485,-0.00012323,-0.00020473,-0 .00065179,0.00150341,0.00070272,-0.00010020,-0.00003537,0.00001042,0.0 0044681,-0.00007363,0.00059339,-0.00010711,0.00175951,-0.00037917,-0.0 0027478,0.00018290,-0.00031244,0.00602218,-0.05861646,-0.00060535,-0.0 0405327,0.06295667,-0.00055337,-0.00299460,-0.00422831,-0.01466234,-0. 00304019,0.00559281,0.00056616,0.00048845,-0.00011439,0.00145930,0.000 83354,-0.00001101,0.00005978,0.00002840,0.00018573,-0.00254528,-0.0009 7863,0.00049518,0.00043729,-0.00034645,0.00008529,-0.00037537,0.000139 14,-0.00076078,-0.00010250,-0.00001971,0.00003464,0.00005474,-0.000109 39,0.00056881,0.00028620,0.00088794,0.00034875,-0.00008256,-0.00029767 ,-0.00040198,-0.00021431,-0.00024468,-0.00040469,-0.00081568,0.0007546 6,-0.00190802,0.00066629,0.00000695,-0.00010941,-0.00095270,0.00123435 ,0.00128645,0.00002377,0.00004482,0.00004940,0.03485021,-0.00013468,-0 .01989719,0.00099531,0.00038243,0.00194832,0.00027686,0.00016771,-0.00 430015,0.08049017,-0.00103478,-0.07983516,-0.08652808,0.00447736,0.097 02953,0.00014671,-0.00009679,0.00085159,0.00625897,-0.02046400,0.00894 790,0.00014553,0.00108369,0.00036562,-0.00017303,-0.00008305,0.0000880 2,0.00007230,0.00011816,-0.00010880,-0.00021448,-0.00258594,-0.0001924 3,-0.00078449,-0.00073461,-0.00003295,-0.00004333,0.00053306,0.0000430 6,-0.00008119,-0.00002383,0.00005989,0.00014117,0.00005677,0.00009106, -0.00061346,0.00003471,0.00000324,-0.00016347,-0.00029381,0.00006696,0 .00018478,0.00007741,0.00013083,-0.00056293,-0.00277128,-0.00282960,-0 .00019102,-0.00081080,0.00054706,0.00015268,0.00027638,0.00014036,-0.0 0005832,0.00004502,-0.00000918,-0.00012185,-0.00311230,0.00103737,0.00 055307,-0.00027556,-0.00027969,0.00145092,-0.00047029,-0.00029643,-0.1 1193854,0.10646178,-0.04412341,-0.01677566,0.03341849,-0.01333387,0.12 261564,-0.00172335,0.00131027,-0.00004629,0.01181558,-0.02663953,0.012 82011,-0.00026513,0.00079459,-0.00054502,0.00024616,-0.00007688,0.0000 0757,-0.00003288,-0.00009466,0.00011967,0.00229955,-0.00101588,-0.0007 1332,-0.00146869,0.00089969,-0.00032879,0.00082906,-0.00019739,0.00194 768,-0.00021425,0.00004642,0.00006493,0.00000785,0.00047143,-0.0002802 4,0.00036295,0.00008834,-0.00023473,0.00007275,0.00042253,-0.00003104, -0.00005953,0.00005081,-0.00023243,-0.00212060,-0.00510636,-0.00356844 ,-0.00073831,-0.00108931,0.00096864,0.00035475,0.00015776,-0.00200451, 0.00015376,-0.00002467,0.00006678,-0.00036348,0.00253968,-0.00349451,- 0.00055514,0.00018588,-0.00016940,-0.00047077,0.00207897,-0.00027548,0 .10069631,-0.25535784,0.08389321,0.00155665,0.00000230,-0.00024499,-0. 11038322,0.28055384,-0.00139243,-0.00113891,-0.00441152,0.00843437,-0. 01238997,0.00693077,0.00033924,0.00047996,0.00032672,0.00036286,0.0011 3360,-0.00041847,0.00007919,-0.00003926,0.00003697,0.00037534,-0.00016 368,-0.00009431,0.00017785,-0.00022185,0.00050762,0.00010409,0.0003983 5,0.00000212,0.00002629,0.00007801,-0.00015926,-0.00008878,-0.00022222 ,0.00021555,0.00000789,0.00007533,0.00032200,-0.00023804,-0.00008067,- 0.00021629,0.00002256,0.00000275,-0.00010700,-0.00213690,-0.00298285,0 .00012446,-0.00035850,-0.00045031,0.00032510,0.00047369,-0.00043978,-0 .00063501,0.00008146,0.00001269,0.00007111,-0.01573214,0.02990908,-0.0 1398269,-0.00002619,0.00031542,-0.00431223,0.00029477,0.00027472,0.002 08665,-0.04430114,0.08357941,-0.09557953,0.00466111,-0.01041043,0.0043 4617,0.04883341,-0.08771939,0.10462108\\0.00006631,0.00001974,0.000018 11,0.00008097,0.00002978,-0.00003532,-0.00006496,-0.00001410,0.0000080 1,-0.00003563,-0.00002227,-0.00000747,0.00003900,0.00000005,0.00001729 ,0.00003039,-0.00002950,-0.00004758,0.00003529,-0.00000808,-0.00004127 ,-0.00008935,0.00000713,0.00007417,0.00004781,-0.00000004,0.00002562,- 0.00000298,-0.00003826,0.00000395,-0.00007972,0.00008343,0.00002671,-0 .00008833,0.00005337,-0.00004098,0.00003090,-0.00000254,-0.00001438,0. 00005424,-0.00008887,0.00012989,-0.00000155,0.00001324,-0.00000948,0.0 0003713,-0.00006104,-0.00012145,0.00000192,0.00000631,0.00001462,0.000 03596,-0.00003267,-0.00009941,-0.00001817,0.00003101,0.00003393,-0.000 03926,0.00001429,-0.00000385,0.00000030,0.00002203,0.00009657,-0.00001 070,0.00001049,-0.00003340,-0.00002958,0.00000651,0.00000572\\\@ THERE IS MORE TO LIFE THAN INCREASING ITS SPEED. -- GANDHI Job cpu time: 0 days 0 hours 2 minutes 22.1 seconds. File lengths (MBytes): RWF= 70 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 20 22:27:17 2011.