Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/74688/Gau-6264.inp -scrdir=/home/scan-user-1/run/74688/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 6265. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 15-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4044342.cx1b/rwf --------------------------------------------------- # opt=(calcfc,ts) rb3lyp/6-31g(d) geom=connectivity --------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: O -2.03586 -0.00005 0.40767 C -0.41371 -0.69898 -1.11329 C -0.41376 0.69901 -1.11327 H -0.12671 -1.3396 -1.93422 H -0.12675 1.33967 -1.93416 C -1.48618 -1.13862 -0.19396 C -1.48626 1.13858 -0.19395 O -1.87694 2.2426 0.07727 O -1.87677 -2.24268 0.07724 C 2.33312 -0.70157 -0.70116 C 1.41045 -1.36719 0.09993 C 1.03452 -0.77926 1.44408 C 1.0344 0.77909 1.44419 C 1.41032 1.36726 0.10013 C 2.33306 0.70184 -0.70106 H 2.87064 -1.23957 -1.4788 H 1.2845 -2.4423 -0.00429 H 0.07961 -1.1833 1.79149 H 0.07942 1.18293 1.79162 H 1.28425 2.44237 -0.00394 H 2.87052 1.24001 -1.47861 H 1.78253 1.14056 2.16188 H 1.78273 -1.14072 2.16169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.4002 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4002 calculate D2E/DX2 analytically ! ! R3 R(1,18) 2.7911 calculate D2E/DX2 analytically ! ! R4 R(1,19) 2.7909 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.398 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0801 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.4794 calculate D2E/DX2 analytically ! ! R8 R(2,10) 2.7776 calculate D2E/DX2 analytically ! ! R9 R(2,11) 2.2904 calculate D2E/DX2 analytically ! ! R10 R(2,12) 2.9401 calculate D2E/DX2 analytically ! ! R11 R(2,17) 2.6745 calculate D2E/DX2 analytically ! ! R12 R(3,5) 1.0801 calculate D2E/DX2 analytically ! ! R13 R(3,7) 1.4794 calculate D2E/DX2 analytically ! ! R14 R(3,13) 2.9401 calculate D2E/DX2 analytically ! ! R15 R(3,14) 2.2904 calculate D2E/DX2 analytically ! ! R16 R(3,15) 2.7776 calculate D2E/DX2 analytically ! ! R17 R(3,20) 2.6745 calculate D2E/DX2 analytically ! ! R18 R(4,10) 2.8246 calculate D2E/DX2 analytically ! ! R19 R(4,11) 2.5498 calculate D2E/DX2 analytically ! ! R20 R(5,14) 2.5498 calculate D2E/DX2 analytically ! ! R21 R(5,15) 2.8245 calculate D2E/DX2 analytically ! ! R22 R(6,9) 1.2021 calculate D2E/DX2 analytically ! ! R23 R(6,11) 2.9205 calculate D2E/DX2 analytically ! ! R24 R(6,18) 2.529 calculate D2E/DX2 analytically ! ! R25 R(7,8) 1.2021 calculate D2E/DX2 analytically ! ! R26 R(7,14) 2.9204 calculate D2E/DX2 analytically ! ! R27 R(7,19) 2.529 calculate D2E/DX2 analytically ! ! R28 R(8,19) 2.8088 calculate D2E/DX2 analytically ! ! R29 R(9,18) 2.8086 calculate D2E/DX2 analytically ! ! R30 R(10,11) 1.3914 calculate D2E/DX2 analytically ! ! R31 R(10,15) 1.4034 calculate D2E/DX2 analytically ! ! R32 R(10,16) 1.0877 calculate D2E/DX2 analytically ! ! R33 R(11,12) 1.5145 calculate D2E/DX2 analytically ! ! R34 R(11,17) 1.0875 calculate D2E/DX2 analytically ! ! R35 R(12,13) 1.5583 calculate D2E/DX2 analytically ! ! R36 R(12,18) 1.0935 calculate D2E/DX2 analytically ! ! R37 R(12,23) 1.0979 calculate D2E/DX2 analytically ! ! R38 R(13,14) 1.5145 calculate D2E/DX2 analytically ! ! R39 R(13,19) 1.0935 calculate D2E/DX2 analytically ! ! R40 R(13,22) 1.0979 calculate D2E/DX2 analytically ! ! R41 R(14,15) 1.3915 calculate D2E/DX2 analytically ! ! R42 R(14,20) 1.0875 calculate D2E/DX2 analytically ! ! R43 R(15,21) 1.0877 calculate D2E/DX2 analytically ! ! A1 A(6,1,7) 108.8177 calculate D2E/DX2 analytically ! ! A2 A(6,1,19) 105.0825 calculate D2E/DX2 analytically ! ! A3 A(7,1,18) 105.0863 calculate D2E/DX2 analytically ! ! A4 A(18,1,19) 50.1626 calculate D2E/DX2 analytically ! ! A5 A(3,2,4) 126.3783 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 107.2863 calculate D2E/DX2 analytically ! ! A7 A(3,2,10) 90.0554 calculate D2E/DX2 analytically ! ! A8 A(3,2,11) 106.9639 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 91.5652 calculate D2E/DX2 analytically ! ! A10 A(3,2,17) 130.6811 calculate D2E/DX2 analytically ! ! A11 A(4,2,6) 119.2523 calculate D2E/DX2 analytically ! ! A12 A(4,2,12) 120.9318 calculate D2E/DX2 analytically ! ! A13 A(4,2,17) 76.1037 calculate D2E/DX2 analytically ! ! A14 A(6,2,10) 128.6402 calculate D2E/DX2 analytically ! ! A15 A(6,2,12) 78.9565 calculate D2E/DX2 analytically ! ! A16 A(6,2,17) 90.5112 calculate D2E/DX2 analytically ! ! A17 A(10,2,12) 51.9594 calculate D2E/DX2 analytically ! ! A18 A(10,2,17) 46.3646 calculate D2E/DX2 analytically ! ! A19 A(12,2,17) 46.2706 calculate D2E/DX2 analytically ! ! A20 A(2,3,5) 126.3786 calculate D2E/DX2 analytically ! ! A21 A(2,3,7) 107.2871 calculate D2E/DX2 analytically ! ! A22 A(2,3,13) 91.5604 calculate D2E/DX2 analytically ! ! A23 A(2,3,14) 106.9619 calculate D2E/DX2 analytically ! ! A24 A(2,3,15) 90.0566 calculate D2E/DX2 analytically ! ! A25 A(2,3,20) 130.6789 calculate D2E/DX2 analytically ! ! A26 A(5,3,7) 119.2528 calculate D2E/DX2 analytically ! ! A27 A(5,3,13) 120.9337 calculate D2E/DX2 analytically ! ! A28 A(5,3,20) 76.1075 calculate D2E/DX2 analytically ! ! A29 A(7,3,13) 78.9565 calculate D2E/DX2 analytically ! ! A30 A(7,3,15) 128.6381 calculate D2E/DX2 analytically ! ! A31 A(7,3,20) 90.5061 calculate D2E/DX2 analytically ! ! A32 A(13,3,15) 51.9593 calculate D2E/DX2 analytically ! ! A33 A(13,3,20) 46.27 calculate D2E/DX2 analytically ! ! A34 A(15,3,20) 46.3644 calculate D2E/DX2 analytically ! ! A35 A(1,6,2) 108.0561 calculate D2E/DX2 analytically ! ! A36 A(1,6,9) 121.4899 calculate D2E/DX2 analytically ! ! A37 A(1,6,11) 114.191 calculate D2E/DX2 analytically ! ! A38 A(2,6,9) 130.4426 calculate D2E/DX2 analytically ! ! A39 A(2,6,18) 92.5376 calculate D2E/DX2 analytically ! ! A40 A(9,6,11) 103.1612 calculate D2E/DX2 analytically ! ! A41 A(11,6,18) 46.0146 calculate D2E/DX2 analytically ! ! A42 A(1,7,3) 108.0558 calculate D2E/DX2 analytically ! ! A43 A(1,7,8) 121.4896 calculate D2E/DX2 analytically ! ! A44 A(1,7,14) 114.1878 calculate D2E/DX2 analytically ! ! A45 A(3,7,8) 130.4433 calculate D2E/DX2 analytically ! ! A46 A(3,7,19) 92.5382 calculate D2E/DX2 analytically ! ! A47 A(8,7,14) 103.162 calculate D2E/DX2 analytically ! ! A48 A(14,7,19) 46.0152 calculate D2E/DX2 analytically ! ! A49 A(2,10,15) 89.9444 calculate D2E/DX2 analytically ! ! A50 A(2,10,16) 112.525 calculate D2E/DX2 analytically ! ! A51 A(4,10,15) 103.0543 calculate D2E/DX2 analytically ! ! A52 A(4,10,16) 90.3741 calculate D2E/DX2 analytically ! ! A53 A(11,10,15) 118.574 calculate D2E/DX2 analytically ! ! A54 A(11,10,16) 120.1778 calculate D2E/DX2 analytically ! ! A55 A(15,10,16) 119.65 calculate D2E/DX2 analytically ! ! A56 A(4,11,6) 47.2291 calculate D2E/DX2 analytically ! ! A57 A(4,11,12) 123.6552 calculate D2E/DX2 analytically ! ! A58 A(4,11,17) 82.2078 calculate D2E/DX2 analytically ! ! A59 A(6,11,10) 124.2162 calculate D2E/DX2 analytically ! ! A60 A(6,11,12) 79.2067 calculate D2E/DX2 analytically ! ! A61 A(6,11,17) 87.2979 calculate D2E/DX2 analytically ! ! A62 A(10,11,12) 119.3312 calculate D2E/DX2 analytically ! ! A63 A(10,11,17) 119.6404 calculate D2E/DX2 analytically ! ! A64 A(12,11,17) 116.1103 calculate D2E/DX2 analytically ! ! A65 A(2,12,13) 88.4365 calculate D2E/DX2 analytically ! ! A66 A(2,12,18) 81.7371 calculate D2E/DX2 analytically ! ! A67 A(2,12,23) 155.9519 calculate D2E/DX2 analytically ! ! A68 A(11,12,13) 112.8475 calculate D2E/DX2 analytically ! ! A69 A(11,12,18) 110.8105 calculate D2E/DX2 analytically ! ! A70 A(11,12,23) 106.4465 calculate D2E/DX2 analytically ! ! A71 A(13,12,18) 111.6787 calculate D2E/DX2 analytically ! ! A72 A(13,12,23) 109.2219 calculate D2E/DX2 analytically ! ! A73 A(18,12,23) 105.4152 calculate D2E/DX2 analytically ! ! A74 A(3,13,12) 88.4379 calculate D2E/DX2 analytically ! ! A75 A(3,13,19) 81.7363 calculate D2E/DX2 analytically ! ! A76 A(3,13,22) 155.9517 calculate D2E/DX2 analytically ! ! A77 A(12,13,14) 112.8475 calculate D2E/DX2 analytically ! ! A78 A(12,13,19) 111.6779 calculate D2E/DX2 analytically ! ! A79 A(12,13,22) 109.2217 calculate D2E/DX2 analytically ! ! A80 A(14,13,19) 110.8117 calculate D2E/DX2 analytically ! ! A81 A(14,13,22) 106.4464 calculate D2E/DX2 analytically ! ! A82 A(19,13,22) 105.4151 calculate D2E/DX2 analytically ! ! A83 A(5,14,7) 47.229 calculate D2E/DX2 analytically ! ! A84 A(5,14,13) 123.6553 calculate D2E/DX2 analytically ! ! A85 A(5,14,20) 82.2105 calculate D2E/DX2 analytically ! ! A86 A(7,14,13) 79.209 calculate D2E/DX2 analytically ! ! A87 A(7,14,15) 124.2152 calculate D2E/DX2 analytically ! ! A88 A(7,14,20) 87.2948 calculate D2E/DX2 analytically ! ! A89 A(13,14,15) 119.3318 calculate D2E/DX2 analytically ! ! A90 A(13,14,20) 116.1104 calculate D2E/DX2 analytically ! ! A91 A(15,14,20) 119.6405 calculate D2E/DX2 analytically ! ! A92 A(3,15,10) 89.9436 calculate D2E/DX2 analytically ! ! A93 A(3,15,21) 112.5242 calculate D2E/DX2 analytically ! ! A94 A(5,15,10) 103.0515 calculate D2E/DX2 analytically ! ! A95 A(5,15,21) 90.373 calculate D2E/DX2 analytically ! ! A96 A(10,15,14) 118.5741 calculate D2E/DX2 analytically ! ! A97 A(10,15,21) 119.65 calculate D2E/DX2 analytically ! ! A98 A(14,15,21) 120.1778 calculate D2E/DX2 analytically ! ! A99 A(1,18,9) 47.8824 calculate D2E/DX2 analytically ! ! A100 A(1,18,12) 110.3473 calculate D2E/DX2 analytically ! ! A101 A(6,18,12) 106.5421 calculate D2E/DX2 analytically ! ! A102 A(9,18,12) 123.6234 calculate D2E/DX2 analytically ! ! A103 A(1,19,8) 47.8828 calculate D2E/DX2 analytically ! ! A104 A(1,19,13) 110.3537 calculate D2E/DX2 analytically ! ! A105 A(7,19,13) 106.5432 calculate D2E/DX2 analytically ! ! A106 A(8,19,13) 123.6201 calculate D2E/DX2 analytically ! ! D1 D(7,1,6,2) 7.0126 calculate D2E/DX2 analytically ! ! D2 D(7,1,6,9) -174.0945 calculate D2E/DX2 analytically ! ! D3 D(7,1,6,11) 61.3018 calculate D2E/DX2 analytically ! ! D4 D(19,1,6,2) -60.7962 calculate D2E/DX2 analytically ! ! D5 D(19,1,6,9) 118.0968 calculate D2E/DX2 analytically ! ! D6 D(19,1,6,11) -6.5069 calculate D2E/DX2 analytically ! ! D7 D(6,1,7,3) -7.0127 calculate D2E/DX2 analytically ! ! D8 D(6,1,7,8) 174.0941 calculate D2E/DX2 analytically ! ! D9 D(6,1,7,14) -61.3046 calculate D2E/DX2 analytically ! ! D10 D(18,1,7,3) 60.7889 calculate D2E/DX2 analytically ! ! D11 D(18,1,7,8) -118.1042 calculate D2E/DX2 analytically ! ! D12 D(18,1,7,14) 6.4971 calculate D2E/DX2 analytically ! ! D13 D(7,1,18,9) -133.4392 calculate D2E/DX2 analytically ! ! D14 D(7,1,18,12) -15.995 calculate D2E/DX2 analytically ! ! D15 D(19,1,18,9) -169.9545 calculate D2E/DX2 analytically ! ! D16 D(19,1,18,12) -52.5103 calculate D2E/DX2 analytically ! ! D17 D(6,1,19,8) 133.4403 calculate D2E/DX2 analytically ! ! D18 D(6,1,19,13) 16.0058 calculate D2E/DX2 analytically ! ! D19 D(18,1,19,8) 169.947 calculate D2E/DX2 analytically ! ! D20 D(18,1,19,13) 52.5125 calculate D2E/DX2 analytically ! ! D21 D(4,2,3,5) -0.0037 calculate D2E/DX2 analytically ! ! D22 D(4,2,3,7) 149.8714 calculate D2E/DX2 analytically ! ! D23 D(4,2,3,13) -131.2105 calculate D2E/DX2 analytically ! ! D24 D(4,2,3,14) -104.3633 calculate D2E/DX2 analytically ! ! D25 D(4,2,3,15) -79.266 calculate D2E/DX2 analytically ! ! D26 D(4,2,3,20) -103.8869 calculate D2E/DX2 analytically ! ! D27 D(6,2,3,5) -149.8755 calculate D2E/DX2 analytically ! ! D28 D(6,2,3,7) -0.0003 calculate D2E/DX2 analytically ! ! D29 D(6,2,3,13) 78.9177 calculate D2E/DX2 analytically ! ! D30 D(6,2,3,14) 105.765 calculate D2E/DX2 analytically ! ! D31 D(6,2,3,15) 130.8622 calculate D2E/DX2 analytically ! ! D32 D(6,2,3,20) 106.2413 calculate D2E/DX2 analytically ! ! D33 D(10,2,3,5) 79.2604 calculate D2E/DX2 analytically ! ! D34 D(10,2,3,7) -130.8644 calculate D2E/DX2 analytically ! ! D35 D(10,2,3,13) -51.9464 calculate D2E/DX2 analytically ! ! D36 D(10,2,3,14) -25.0991 calculate D2E/DX2 analytically ! ! D37 D(10,2,3,15) -0.0018 calculate D2E/DX2 analytically ! ! D38 D(10,2,3,20) -24.6228 calculate D2E/DX2 analytically ! ! D39 D(11,2,3,5) 104.3553 calculate D2E/DX2 analytically ! ! D40 D(11,2,3,7) -105.7695 calculate D2E/DX2 analytically ! ! D41 D(11,2,3,13) -26.8515 calculate D2E/DX2 analytically ! ! D42 D(11,2,3,14) -0.0042 calculate D2E/DX2 analytically ! ! D43 D(11,2,3,15) 25.0931 calculate D2E/DX2 analytically ! ! D44 D(11,2,3,20) 0.4721 calculate D2E/DX2 analytically ! ! D45 D(12,2,3,5) 131.205 calculate D2E/DX2 analytically ! ! D46 D(12,2,3,7) -78.9198 calculate D2E/DX2 analytically ! ! D47 D(12,2,3,13) -0.0018 calculate D2E/DX2 analytically ! ! D48 D(12,2,3,14) 26.8455 calculate D2E/DX2 analytically ! ! D49 D(12,2,3,15) 51.9427 calculate D2E/DX2 analytically ! ! D50 D(12,2,3,20) 27.3218 calculate D2E/DX2 analytically ! ! D51 D(17,2,3,5) 103.8751 calculate D2E/DX2 analytically ! ! D52 D(17,2,3,7) -106.2497 calculate D2E/DX2 analytically ! ! D53 D(17,2,3,13) -27.3317 calculate D2E/DX2 analytically ! ! D54 D(17,2,3,14) -0.4844 calculate D2E/DX2 analytically ! ! D55 D(17,2,3,15) 24.6128 calculate D2E/DX2 analytically ! ! D56 D(17,2,3,20) -0.0081 calculate D2E/DX2 analytically ! ! D57 D(3,2,6,1) -4.2674 calculate D2E/DX2 analytically ! ! D58 D(3,2,6,9) 176.973 calculate D2E/DX2 analytically ! ! D59 D(3,2,6,18) -90.2716 calculate D2E/DX2 analytically ! ! D60 D(4,2,6,1) -156.6745 calculate D2E/DX2 analytically ! ! D61 D(4,2,6,9) 24.5659 calculate D2E/DX2 analytically ! ! D62 D(4,2,6,18) 117.3213 calculate D2E/DX2 analytically ! ! D63 D(10,2,6,1) 100.215 calculate D2E/DX2 analytically ! ! D64 D(10,2,6,9) -78.5446 calculate D2E/DX2 analytically ! ! D65 D(10,2,6,18) 14.2109 calculate D2E/DX2 analytically ! ! D66 D(12,2,6,1) 83.9222 calculate D2E/DX2 analytically ! ! D67 D(12,2,6,9) -94.8374 calculate D2E/DX2 analytically ! ! D68 D(12,2,6,18) -2.0819 calculate D2E/DX2 analytically ! ! D69 D(17,2,6,1) 129.0065 calculate D2E/DX2 analytically ! ! D70 D(17,2,6,9) -49.7531 calculate D2E/DX2 analytically ! ! D71 D(17,2,6,18) 43.0024 calculate D2E/DX2 analytically ! ! D72 D(3,2,10,15) 0.0037 calculate D2E/DX2 analytically ! ! D73 D(3,2,10,16) -122.3508 calculate D2E/DX2 analytically ! ! D74 D(6,2,10,15) -112.4045 calculate D2E/DX2 analytically ! ! D75 D(6,2,10,16) 125.2411 calculate D2E/DX2 analytically ! ! D76 D(12,2,10,15) -91.9404 calculate D2E/DX2 analytically ! ! D77 D(12,2,10,16) 145.7052 calculate D2E/DX2 analytically ! ! D78 D(17,2,10,15) -154.1201 calculate D2E/DX2 analytically ! ! D79 D(17,2,10,16) 83.5255 calculate D2E/DX2 analytically ! ! D80 D(3,2,12,13) 0.0034 calculate D2E/DX2 analytically ! ! D81 D(3,2,12,18) 112.1748 calculate D2E/DX2 analytically ! ! D82 D(3,2,12,23) -138.3319 calculate D2E/DX2 analytically ! ! D83 D(4,2,12,13) 135.0826 calculate D2E/DX2 analytically ! ! D84 D(4,2,12,18) -112.746 calculate D2E/DX2 analytically ! ! D85 D(4,2,12,23) -3.2527 calculate D2E/DX2 analytically ! ! D86 D(6,2,12,13) -107.306 calculate D2E/DX2 analytically ! ! D87 D(6,2,12,18) 4.8654 calculate D2E/DX2 analytically ! ! D88 D(6,2,12,23) 114.3586 calculate D2E/DX2 analytically ! ! D89 D(10,2,12,13) 88.8488 calculate D2E/DX2 analytically ! ! D90 D(10,2,12,18) -158.9798 calculate D2E/DX2 analytically ! ! D91 D(10,2,12,23) -49.4865 calculate D2E/DX2 analytically ! ! D92 D(17,2,12,13) 151.1992 calculate D2E/DX2 analytically ! ! D93 D(17,2,12,18) -96.6294 calculate D2E/DX2 analytically ! ! D94 D(17,2,12,23) 12.8638 calculate D2E/DX2 analytically ! ! D95 D(2,3,7,1) 4.268 calculate D2E/DX2 analytically ! ! D96 D(2,3,7,8) -176.9722 calculate D2E/DX2 analytically ! ! D97 D(2,3,7,19) 90.2622 calculate D2E/DX2 analytically ! ! D98 D(5,3,7,1) 156.6781 calculate D2E/DX2 analytically ! ! D99 D(5,3,7,8) -24.5621 calculate D2E/DX2 analytically ! ! D100 D(5,3,7,19) -117.3276 calculate D2E/DX2 analytically ! ! D101 D(13,3,7,1) -83.9165 calculate D2E/DX2 analytically ! ! D102 D(13,3,7,8) 94.8434 calculate D2E/DX2 analytically ! ! D103 D(13,3,7,19) 2.0778 calculate D2E/DX2 analytically ! ! D104 D(15,3,7,1) -100.2158 calculate D2E/DX2 analytically ! ! D105 D(15,3,7,8) 78.544 calculate D2E/DX2 analytically ! ! D106 D(15,3,7,19) -14.2216 calculate D2E/DX2 analytically ! ! D107 D(20,3,7,1) -129.0016 calculate D2E/DX2 analytically ! ! D108 D(20,3,7,8) 49.7582 calculate D2E/DX2 analytically ! ! D109 D(20,3,7,19) -43.0074 calculate D2E/DX2 analytically ! ! D110 D(2,3,13,12) 0.0034 calculate D2E/DX2 analytically ! ! D111 D(2,3,13,19) -112.167 calculate D2E/DX2 analytically ! ! D112 D(2,3,13,22) 138.342 calculate D2E/DX2 analytically ! ! D113 D(5,3,13,12) -135.0733 calculate D2E/DX2 analytically ! ! D114 D(5,3,13,19) 112.7563 calculate D2E/DX2 analytically ! ! D115 D(5,3,13,22) 3.2653 calculate D2E/DX2 analytically ! ! D116 D(7,3,13,12) 107.3147 calculate D2E/DX2 analytically ! ! D117 D(7,3,13,19) -4.8557 calculate D2E/DX2 analytically ! ! D118 D(7,3,13,22) -114.3468 calculate D2E/DX2 analytically ! ! D119 D(15,3,13,12) -88.8471 calculate D2E/DX2 analytically ! ! D120 D(15,3,13,19) 158.9824 calculate D2E/DX2 analytically ! ! D121 D(15,3,13,22) 49.4914 calculate D2E/DX2 analytically ! ! D122 D(20,3,13,12) -151.1976 calculate D2E/DX2 analytically ! ! D123 D(20,3,13,19) 96.632 calculate D2E/DX2 analytically ! ! D124 D(20,3,13,22) -12.8591 calculate D2E/DX2 analytically ! ! D125 D(2,3,15,10) 0.0037 calculate D2E/DX2 analytically ! ! D126 D(2,3,15,21) 122.3574 calculate D2E/DX2 analytically ! ! D127 D(7,3,15,10) 112.4133 calculate D2E/DX2 analytically ! ! D128 D(7,3,15,21) -125.233 calculate D2E/DX2 analytically ! ! D129 D(13,3,15,10) 91.9408 calculate D2E/DX2 analytically ! ! D130 D(13,3,15,21) -145.7054 calculate D2E/DX2 analytically ! ! D131 D(20,3,15,10) 154.1198 calculate D2E/DX2 analytically ! ! D132 D(20,3,15,21) -83.5264 calculate D2E/DX2 analytically ! ! D133 D(2,4,10,11) 60.4573 calculate D2E/DX2 analytically ! ! D134 D(3,5,14,15) 109.669 calculate D2E/DX2 analytically ! ! D135 D(1,6,11,4) -124.1183 calculate D2E/DX2 analytically ! ! D136 D(1,6,11,10) -81.4824 calculate D2E/DX2 analytically ! ! D137 D(1,6,11,12) 36.7741 calculate D2E/DX2 analytically ! ! D138 D(1,6,11,17) 154.0014 calculate D2E/DX2 analytically ! ! D139 D(9,6,11,4) 102.0036 calculate D2E/DX2 analytically ! ! D140 D(9,6,11,10) 144.6396 calculate D2E/DX2 analytically ! ! D141 D(9,6,11,12) -97.104 calculate D2E/DX2 analytically ! ! D142 D(9,6,11,17) 20.1234 calculate D2E/DX2 analytically ! ! D143 D(18,6,11,4) 179.6163 calculate D2E/DX2 analytically ! ! D144 D(18,6,11,10) -137.7477 calculate D2E/DX2 analytically ! ! D145 D(18,6,11,12) -19.4913 calculate D2E/DX2 analytically ! ! D146 D(18,6,11,17) 97.736 calculate D2E/DX2 analytically ! ! D147 D(2,6,18,12) 5.7394 calculate D2E/DX2 analytically ! ! D148 D(11,6,18,12) 28.2646 calculate D2E/DX2 analytically ! ! D149 D(1,7,14,5) 124.1205 calculate D2E/DX2 analytically ! ! D150 D(1,7,14,13) -36.7648 calculate D2E/DX2 analytically ! ! D151 D(1,7,14,15) 81.4938 calculate D2E/DX2 analytically ! ! D152 D(1,7,14,20) -153.9927 calculate D2E/DX2 analytically ! ! D153 D(8,7,14,5) -102.0036 calculate D2E/DX2 analytically ! ! D154 D(8,7,14,13) 97.1111 calculate D2E/DX2 analytically ! ! D155 D(8,7,14,15) -144.6303 calculate D2E/DX2 analytically ! ! D156 D(8,7,14,20) -20.1168 calculate D2E/DX2 analytically ! ! D157 D(19,7,14,5) -179.6262 calculate D2E/DX2 analytically ! ! D158 D(19,7,14,13) 19.4885 calculate D2E/DX2 analytically ! ! D159 D(19,7,14,15) 137.7471 calculate D2E/DX2 analytically ! ! D160 D(19,7,14,20) -97.7394 calculate D2E/DX2 analytically ! ! D161 D(3,7,19,13) -5.7281 calculate D2E/DX2 analytically ! ! D162 D(14,7,19,13) -28.2607 calculate D2E/DX2 analytically ! ! D163 D(15,10,11,6) 61.4332 calculate D2E/DX2 analytically ! ! D164 D(15,10,11,12) -35.5934 calculate D2E/DX2 analytically ! ! D165 D(15,10,11,17) 170.1773 calculate D2E/DX2 analytically ! ! D166 D(16,10,11,6) -104.1077 calculate D2E/DX2 analytically ! ! D167 D(16,10,11,12) 158.8657 calculate D2E/DX2 analytically ! ! D168 D(16,10,11,17) 4.6364 calculate D2E/DX2 analytically ! ! D169 D(2,10,15,3) -0.0018 calculate D2E/DX2 analytically ! ! D170 D(2,10,15,5) -18.093 calculate D2E/DX2 analytically ! ! D171 D(2,10,15,14) 49.4989 calculate D2E/DX2 analytically ! ! D172 D(2,10,15,21) -116.1204 calculate D2E/DX2 analytically ! ! D173 D(4,10,15,3) 18.0876 calculate D2E/DX2 analytically ! ! D174 D(4,10,15,5) -0.0035 calculate D2E/DX2 analytically ! ! D175 D(4,10,15,14) 67.5884 calculate D2E/DX2 analytically ! ! D176 D(4,10,15,21) -98.0309 calculate D2E/DX2 analytically ! ! D177 D(11,10,15,3) -49.5009 calculate D2E/DX2 analytically ! ! D178 D(11,10,15,5) -67.592 calculate D2E/DX2 analytically ! ! D179 D(11,10,15,14) -0.0001 calculate D2E/DX2 analytically ! ! D180 D(11,10,15,21) -165.6194 calculate D2E/DX2 analytically ! ! D181 D(16,10,15,3) 116.1181 calculate D2E/DX2 analytically ! ! D182 D(16,10,15,5) 98.0269 calculate D2E/DX2 analytically ! ! D183 D(16,10,15,14) 165.6189 calculate D2E/DX2 analytically ! ! D184 D(16,10,15,21) -0.0004 calculate D2E/DX2 analytically ! ! D185 D(4,11,12,13) -72.8654 calculate D2E/DX2 analytically ! ! D186 D(4,11,12,18) 53.2184 calculate D2E/DX2 analytically ! ! D187 D(4,11,12,23) 167.3411 calculate D2E/DX2 analytically ! ! D188 D(6,11,12,13) -89.6444 calculate D2E/DX2 analytically ! ! D189 D(6,11,12,18) 36.4394 calculate D2E/DX2 analytically ! ! D190 D(6,11,12,23) 150.5621 calculate D2E/DX2 analytically ! ! D191 D(10,11,12,13) 33.6886 calculate D2E/DX2 analytically ! ! D192 D(10,11,12,18) 159.7723 calculate D2E/DX2 analytically ! ! D193 D(10,11,12,23) -86.105 calculate D2E/DX2 analytically ! ! D194 D(17,11,12,13) -171.1981 calculate D2E/DX2 analytically ! ! D195 D(17,11,12,18) -45.1144 calculate D2E/DX2 analytically ! ! D196 D(17,11,12,23) 69.0084 calculate D2E/DX2 analytically ! ! D197 D(2,12,13,3) -0.0016 calculate D2E/DX2 analytically ! ! D198 D(2,12,13,14) -45.1493 calculate D2E/DX2 analytically ! ! D199 D(2,12,13,19) 80.4683 calculate D2E/DX2 analytically ! ! D200 D(2,12,13,22) -163.3307 calculate D2E/DX2 analytically ! ! D201 D(11,12,13,3) 45.1448 calculate D2E/DX2 analytically ! ! D202 D(11,12,13,14) -0.0028 calculate D2E/DX2 analytically ! ! D203 D(11,12,13,19) 125.6147 calculate D2E/DX2 analytically ! ! D204 D(11,12,13,22) -118.1843 calculate D2E/DX2 analytically ! ! D205 D(18,12,13,3) -80.4718 calculate D2E/DX2 analytically ! ! D206 D(18,12,13,14) -125.6194 calculate D2E/DX2 analytically ! ! D207 D(18,12,13,19) -0.0019 calculate D2E/DX2 analytically ! ! D208 D(18,12,13,22) 116.1991 calculate D2E/DX2 analytically ! ! D209 D(23,12,13,3) 163.3265 calculate D2E/DX2 analytically ! ! D210 D(23,12,13,14) 118.1788 calculate D2E/DX2 analytically ! ! D211 D(23,12,13,19) -116.2036 calculate D2E/DX2 analytically ! ! D212 D(23,12,13,22) -0.0026 calculate D2E/DX2 analytically ! ! D213 D(2,12,18,1) -34.3327 calculate D2E/DX2 analytically ! ! D214 D(2,12,18,6) -2.9118 calculate D2E/DX2 analytically ! ! D215 D(2,12,18,9) 17.9047 calculate D2E/DX2 analytically ! ! D216 D(11,12,18,1) -76.0791 calculate D2E/DX2 analytically ! ! D217 D(11,12,18,6) -44.6583 calculate D2E/DX2 analytically ! ! D218 D(11,12,18,9) -23.8418 calculate D2E/DX2 analytically ! ! D219 D(13,12,18,1) 50.6534 calculate D2E/DX2 analytically ! ! D220 D(13,12,18,6) 82.0743 calculate D2E/DX2 analytically ! ! D221 D(13,12,18,9) 102.8908 calculate D2E/DX2 analytically ! ! D222 D(23,12,18,1) 169.1506 calculate D2E/DX2 analytically ! ! D223 D(23,12,18,6) -159.4285 calculate D2E/DX2 analytically ! ! D224 D(23,12,18,9) -138.612 calculate D2E/DX2 analytically ! ! D225 D(12,13,14,5) 72.8639 calculate D2E/DX2 analytically ! ! D226 D(12,13,14,7) 89.6491 calculate D2E/DX2 analytically ! ! D227 D(12,13,14,15) -33.6841 calculate D2E/DX2 analytically ! ! D228 D(12,13,14,20) 171.2005 calculate D2E/DX2 analytically ! ! D229 D(19,13,14,5) -53.2197 calculate D2E/DX2 analytically ! ! D230 D(19,13,14,7) -36.4345 calculate D2E/DX2 analytically ! ! D231 D(19,13,14,15) -159.7677 calculate D2E/DX2 analytically ! ! D232 D(19,13,14,20) 45.1169 calculate D2E/DX2 analytically ! ! D233 D(22,13,14,5) -167.3428 calculate D2E/DX2 analytically ! ! D234 D(22,13,14,7) -150.5576 calculate D2E/DX2 analytically ! ! D235 D(22,13,14,15) 86.1092 calculate D2E/DX2 analytically ! ! D236 D(22,13,14,20) -69.0063 calculate D2E/DX2 analytically ! ! D237 D(3,13,19,1) 34.329 calculate D2E/DX2 analytically ! ! D238 D(3,13,19,7) 2.9061 calculate D2E/DX2 analytically ! ! D239 D(3,13,19,8) -17.9125 calculate D2E/DX2 analytically ! ! D240 D(12,13,19,1) -50.6583 calculate D2E/DX2 analytically ! ! D241 D(12,13,19,7) -82.0813 calculate D2E/DX2 analytically ! ! D242 D(12,13,19,8) -102.8999 calculate D2E/DX2 analytically ! ! D243 D(14,13,19,1) 76.0745 calculate D2E/DX2 analytically ! ! D244 D(14,13,19,7) 44.6516 calculate D2E/DX2 analytically ! ! D245 D(14,13,19,8) 23.833 calculate D2E/DX2 analytically ! ! D246 D(22,13,19,1) -169.1548 calculate D2E/DX2 analytically ! ! D247 D(22,13,19,7) 159.4222 calculate D2E/DX2 analytically ! ! D248 D(22,13,19,8) 138.6037 calculate D2E/DX2 analytically ! ! D249 D(7,14,15,10) -61.4376 calculate D2E/DX2 analytically ! ! D250 D(7,14,15,21) 104.1036 calculate D2E/DX2 analytically ! ! D251 D(13,14,15,10) 35.592 calculate D2E/DX2 analytically ! ! D252 D(13,14,15,21) -158.8667 calculate D2E/DX2 analytically ! ! D253 D(20,14,15,10) -170.1764 calculate D2E/DX2 analytically ! ! D254 D(20,14,15,21) -4.6352 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.035855 -0.000049 0.407667 2 6 0 -0.413707 -0.698975 -1.113288 3 6 0 -0.413757 0.699006 -1.113271 4 1 0 -0.126705 -1.339596 -1.934215 5 1 0 -0.126749 1.339672 -1.934160 6 6 0 -1.486180 -1.138625 -0.193961 7 6 0 -1.486256 1.138576 -0.193949 8 8 0 -1.876936 2.242597 0.077269 9 8 0 -1.876774 -2.242676 0.077243 10 6 0 2.333124 -0.701567 -0.701160 11 6 0 1.410450 -1.367193 0.099930 12 6 0 1.034516 -0.779258 1.444084 13 6 0 1.034402 0.779090 1.444189 14 6 0 1.410316 1.367263 0.100133 15 6 0 2.333056 0.701843 -0.701055 16 1 0 2.870636 -1.239566 -1.478796 17 1 0 1.284501 -2.442297 -0.004292 18 1 0 0.079607 -1.183299 1.791486 19 1 0 0.079417 1.182930 1.791616 20 1 0 1.284253 2.442371 -0.003939 21 1 0 2.870522 1.240010 -1.478607 22 1 0 1.782533 1.140560 2.161878 23 1 0 1.782732 -1.140719 2.161690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.330915 0.000000 3 C 2.330908 1.397981 0.000000 4 H 3.305095 1.080133 2.216359 0.000000 5 H 3.305101 2.216361 1.080132 2.679268 0.000000 6 C 1.400162 1.479410 2.317781 2.217441 3.319383 7 C 1.400167 2.317788 1.479402 3.319374 2.217438 8 O 2.272417 3.494469 2.437407 4.465589 2.815009 9 O 2.272413 2.437405 3.494458 2.815006 4.465596 10 C 4.561754 2.777577 3.110755 2.824582 3.426065 11 C 3.720323 2.290407 3.011439 2.549775 3.718551 12 C 3.332942 2.940059 3.289806 3.615981 4.153424 13 C 3.332854 3.289739 2.940099 4.153386 3.616043 14 C 3.720244 3.011443 2.290450 3.718614 2.549839 15 C 4.561721 3.110777 2.777573 3.426161 2.824538 16 H 5.400815 3.348544 3.831306 3.033392 3.980470 17 H 4.142348 2.674501 3.739211 2.632880 4.474294 18 H 2.791096 2.985907 3.496297 3.734681 4.504265 19 H 2.790901 3.496170 2.985929 4.504158 3.734766 20 H 4.142216 3.739222 2.674542 4.474376 2.632988 21 H 5.400770 3.831355 3.348529 3.980617 3.033331 22 H 4.354117 4.351330 3.968030 5.155031 4.523553 23 H 4.354231 3.967992 4.351382 4.523488 5.155041 6 7 8 9 10 6 C 0.000000 7 C 2.277201 0.000000 8 O 3.414516 1.202103 0.000000 9 O 1.202100 3.414515 4.485273 0.000000 10 C 3.877545 4.269784 5.196023 4.550183 0.000000 11 C 2.920459 3.841373 4.882418 3.401886 1.391449 12 C 3.027581 3.565884 4.413201 3.533476 2.508882 13 C 3.565740 3.027613 3.533583 4.412999 2.912309 14 C 3.841309 2.920430 3.401876 4.882330 2.402853 15 C 4.269781 3.877504 4.550137 5.196019 1.403410 16 H 4.543439 5.127270 6.089847 5.095624 1.087695 17 H 3.067932 4.531635 5.652395 3.168621 2.148343 18 H 2.528969 3.432926 4.301554 2.808618 3.394656 19 H 3.432671 2.528985 2.808771 4.301225 3.852850 20 H 4.531549 3.067850 3.168536 5.652287 3.386826 21 H 5.127287 4.543363 5.095516 6.089876 2.159385 22 H 4.629163 4.029256 4.353366 5.402084 3.448705 23 H 4.029253 4.629309 5.402297 4.353299 2.948168 11 12 13 14 15 11 C 0.000000 12 C 1.514511 0.000000 13 C 2.560269 1.558348 0.000000 14 C 2.734456 2.560270 1.514512 0.000000 15 C 2.402850 2.912299 2.508892 1.391451 0.000000 16 H 2.154253 3.482305 3.998821 3.379513 2.159385 17 H 1.087462 2.219456 3.540901 3.813067 3.386822 18 H 2.160167 1.093521 2.209801 3.337189 3.852863 19 H 3.337151 2.209791 1.093521 2.160182 3.394664 20 H 3.813069 3.540908 2.219460 1.087465 2.148347 21 H 3.379511 3.998810 3.482315 2.154255 1.087695 22 H 3.267859 2.181848 1.097924 2.107304 2.948209 23 H 2.107306 1.097925 2.181851 3.267826 3.448652 16 17 18 19 20 16 H 0.000000 17 H 2.477206 0.000000 18 H 4.299739 2.502332 0.000000 19 H 4.935077 4.221349 2.366229 0.000000 20 H 4.271823 4.884668 4.221399 2.502367 0.000000 21 H 2.479576 4.271821 4.935093 4.299754 2.477210 22 H 4.483690 4.216301 2.904732 1.743414 2.575608 23 H 3.800848 2.575620 1.743416 2.904752 4.216274 21 22 23 21 H 0.000000 22 H 3.800887 0.000000 23 H 4.483628 2.281279 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 8 0 2.035855 0.000049 0.407667 2 6 0 0.413707 0.698975 -1.113288 3 6 0 0.413757 -0.699006 -1.113271 4 1 0 0.126705 1.339596 -1.934215 5 1 0 0.126749 -1.339672 -1.934160 6 6 0 1.486180 1.138625 -0.193961 7 6 0 1.486256 -1.138576 -0.193949 8 8 0 1.876936 -2.242597 0.077269 9 8 0 1.876774 2.242676 0.077243 10 6 0 -2.333124 0.701567 -0.701160 11 6 0 -1.410450 1.367193 0.099930 12 6 0 -1.034516 0.779258 1.444084 13 6 0 -1.034402 -0.779090 1.444189 14 6 0 -1.410316 -1.367263 0.100133 15 6 0 -2.333056 -0.701843 -0.701055 16 1 0 -2.870636 1.239566 -1.478796 17 1 0 -1.284501 2.442297 -0.004292 18 1 0 -0.079607 1.183299 1.791486 19 1 0 -0.079417 -1.182930 1.791616 20 1 0 -1.284253 -2.442371 -0.003939 21 1 0 -2.870522 -1.240010 -1.478607 22 1 0 -1.782533 -1.140560 2.161878 23 1 0 -1.782732 1.140719 2.161690 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959283 0.8577321 0.6606695 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1893399838 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986027. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679310909 A.U. after 15 cycles Convg = 0.4482D-08 -V/T = 2.0092 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=270422507. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 66 vectors produced by pass 0 Test12= 1.10D-10 1.39D-07 XBig12= 2.39D-01 1.36D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-10 1.39D-07 XBig12= 1.34D-01 1.54D-01. 66 vectors produced by pass 2 Test12= 1.10D-10 1.39D-07 XBig12= 4.28D-04 3.49D-03. 66 vectors produced by pass 3 Test12= 1.10D-10 1.39D-07 XBig12= 4.90D-06 3.80D-04. 44 vectors produced by pass 4 Test12= 1.10D-10 1.39D-07 XBig12= 1.40D-08 1.89D-05. 4 vectors produced by pass 5 Test12= 1.10D-10 1.39D-07 XBig12= 1.75D-11 5.34D-07. Inverted reduced A of dimension 312 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20307 -19.15155 -19.15154 -10.32737 -10.32735 Alpha occ. eigenvalues -- -10.23046 -10.23044 -10.22481 -10.22426 -10.21122 Alpha occ. eigenvalues -- -10.21070 -10.20925 -10.20907 -1.12481 -1.06179 Alpha occ. eigenvalues -- -1.02263 -0.87014 -0.81604 -0.76802 -0.76793 Alpha occ. eigenvalues -- -0.68535 -0.63851 -0.62134 -0.61582 -0.57096 Alpha occ. eigenvalues -- -0.53392 -0.50648 -0.50299 -0.48946 -0.46038 Alpha occ. eigenvalues -- -0.45478 -0.44231 -0.43982 -0.43600 -0.42798 Alpha occ. eigenvalues -- -0.41807 -0.40830 -0.39232 -0.37151 -0.36851 Alpha occ. eigenvalues -- -0.35456 -0.34491 -0.31897 -0.29989 -0.27460 Alpha occ. eigenvalues -- -0.26311 -0.24216 Alpha virt. eigenvalues -- -0.07839 -0.05187 0.03438 0.04518 0.07075 Alpha virt. eigenvalues -- 0.09413 0.09949 0.11365 0.12202 0.12368 Alpha virt. eigenvalues -- 0.14891 0.15049 0.17167 0.17419 0.18644 Alpha virt. eigenvalues -- 0.19720 0.21329 0.21439 0.22505 0.24410 Alpha virt. eigenvalues -- 0.27110 0.27931 0.32358 0.32749 0.39009 Alpha virt. eigenvalues -- 0.40198 0.42384 0.44886 0.45765 0.46691 Alpha virt. eigenvalues -- 0.49413 0.51154 0.52324 0.53600 0.54192 Alpha virt. eigenvalues -- 0.56003 0.57677 0.58961 0.60040 0.60796 Alpha virt. eigenvalues -- 0.61606 0.63705 0.64180 0.64842 0.67742 Alpha virt. eigenvalues -- 0.69907 0.69967 0.73254 0.76277 0.76493 Alpha virt. eigenvalues -- 0.77487 0.79631 0.80064 0.80881 0.82088 Alpha virt. eigenvalues -- 0.82586 0.83832 0.84025 0.85385 0.86172 Alpha virt. eigenvalues -- 0.86523 0.88674 0.89333 0.91080 0.93355 Alpha virt. eigenvalues -- 0.94483 0.97567 0.98518 0.99971 1.00650 Alpha virt. eigenvalues -- 1.03248 1.07041 1.07690 1.10066 1.10351 Alpha virt. eigenvalues -- 1.13325 1.16474 1.17531 1.21530 1.22884 Alpha virt. eigenvalues -- 1.24034 1.27617 1.33208 1.35504 1.38809 Alpha virt. eigenvalues -- 1.38851 1.39711 1.43768 1.47165 1.47354 Alpha virt. eigenvalues -- 1.48143 1.50626 1.51623 1.60114 1.62369 Alpha virt. eigenvalues -- 1.68565 1.70757 1.71617 1.73490 1.76207 Alpha virt. eigenvalues -- 1.77185 1.78514 1.80424 1.80960 1.83292 Alpha virt. eigenvalues -- 1.84643 1.85163 1.85178 1.87090 1.89815 Alpha virt. eigenvalues -- 1.94861 1.95141 1.95991 1.98228 1.98764 Alpha virt. eigenvalues -- 2.04132 2.04615 2.06706 2.09129 2.09858 Alpha virt. eigenvalues -- 2.14599 2.15963 2.22487 2.22933 2.25723 Alpha virt. eigenvalues -- 2.25858 2.28495 2.29267 2.30836 2.36277 Alpha virt. eigenvalues -- 2.36522 2.40351 2.42315 2.44869 2.50044 Alpha virt. eigenvalues -- 2.52771 2.55807 2.58304 2.62668 2.64356 Alpha virt. eigenvalues -- 2.65725 2.65990 2.67473 2.69514 2.70051 Alpha virt. eigenvalues -- 2.72319 2.81565 2.82342 2.90361 2.91249 Alpha virt. eigenvalues -- 2.99708 3.02487 3.09372 3.14515 3.23552 Alpha virt. eigenvalues -- 4.04699 4.11121 4.12100 4.20151 4.28982 Alpha virt. eigenvalues -- 4.29805 4.37614 4.39943 4.48858 4.55246 Alpha virt. eigenvalues -- 4.58712 4.73819 4.97432 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.376217 -0.098235 -0.098232 0.002656 0.002656 0.209097 2 C -0.098235 5.385534 0.356817 0.365868 -0.031303 0.327323 3 C -0.098232 0.356817 5.385522 -0.031302 0.365867 -0.029127 4 H 0.002656 0.365868 -0.031302 0.528283 -0.002776 -0.029696 5 H 0.002656 -0.031303 0.365867 -0.002776 0.528286 0.004090 6 C 0.209097 0.327323 -0.029127 -0.029696 0.004090 4.324099 7 C 0.209086 -0.029124 0.327325 0.004090 -0.029696 -0.024523 8 O -0.063859 0.003831 -0.074057 -0.000034 0.000190 -0.000007 9 O -0.063859 -0.074057 0.003831 0.000190 -0.000034 0.590947 10 C -0.000002 -0.010275 -0.028565 -0.004736 -0.000017 0.000629 11 C -0.001347 0.099111 -0.016547 -0.010207 0.000915 -0.001993 12 C 0.001220 -0.004658 -0.009488 0.000908 0.000096 -0.004079 13 C 0.001220 -0.009487 -0.004657 0.000096 0.000908 0.000599 14 C -0.001347 -0.016546 0.099108 0.000915 -0.010205 -0.000145 15 C -0.000002 -0.028564 -0.010273 -0.000017 -0.004735 0.000412 16 H 0.000000 0.000791 -0.000162 0.000776 -0.000002 -0.000021 17 H 0.000042 -0.011808 0.001323 -0.000684 -0.000033 -0.000330 18 H -0.000006 -0.008233 0.000914 0.000149 -0.000021 0.007976 19 H -0.000004 0.000914 -0.008232 -0.000021 0.000149 -0.000193 20 H 0.000042 0.001323 -0.011808 -0.000033 -0.000684 -0.000007 21 H 0.000000 -0.000162 0.000790 -0.000002 0.000776 0.000006 22 H 0.000040 0.000118 0.001866 0.000005 -0.000035 -0.000058 23 H 0.000040 0.001866 0.000118 -0.000035 0.000005 0.000185 7 8 9 10 11 12 1 O 0.209086 -0.063859 -0.063859 -0.000002 -0.001347 0.001220 2 C -0.029124 0.003831 -0.074057 -0.010275 0.099111 -0.004658 3 C 0.327325 -0.074057 0.003831 -0.028565 -0.016547 -0.009488 4 H 0.004090 -0.000034 0.000190 -0.004736 -0.010207 0.000908 5 H -0.029696 0.000190 -0.000034 -0.000017 0.000915 0.000096 6 C -0.024523 -0.000007 0.590947 0.000629 -0.001993 -0.004079 7 C 4.324102 0.590955 -0.000007 0.000412 -0.000145 0.000600 8 O 0.590955 7.998486 -0.000030 0.000003 0.000013 0.000025 9 O -0.000007 -0.000030 7.998491 0.000156 -0.000623 -0.003717 10 C 0.000412 0.000003 0.000156 4.899052 0.538785 -0.031815 11 C -0.000145 0.000013 -0.000623 0.538785 4.979785 0.381316 12 C 0.000600 0.000025 -0.003717 -0.031815 0.381316 5.081300 13 C -0.004080 -0.003715 0.000025 -0.029367 -0.033539 0.321512 14 C -0.001991 -0.000624 0.000013 -0.039100 -0.022529 -0.033539 15 C 0.000628 0.000156 0.000003 0.514878 -0.039100 -0.029366 16 H 0.000006 0.000000 -0.000001 0.370492 -0.048886 0.005150 17 H -0.000007 0.000000 0.002160 -0.039218 0.364983 -0.045513 18 H -0.000193 -0.000014 0.004256 0.003526 -0.031121 0.360081 19 H 0.007974 0.004254 -0.000014 0.000809 0.001459 -0.026275 20 H -0.000329 0.002161 0.000000 0.006560 0.000205 0.004807 21 H -0.000021 -0.000001 0.000000 -0.047983 0.005577 -0.000144 22 H 0.000185 -0.000022 -0.000001 0.001709 0.001986 -0.032823 23 H -0.000058 -0.000001 -0.000021 -0.006100 -0.038403 0.376808 13 14 15 16 17 18 1 O 0.001220 -0.001347 -0.000002 0.000000 0.000042 -0.000006 2 C -0.009487 -0.016546 -0.028564 0.000791 -0.011808 -0.008233 3 C -0.004657 0.099108 -0.010273 -0.000162 0.001323 0.000914 4 H 0.000096 0.000915 -0.000017 0.000776 -0.000684 0.000149 5 H 0.000908 -0.010205 -0.004735 -0.000002 -0.000033 -0.000021 6 C 0.000599 -0.000145 0.000412 -0.000021 -0.000330 0.007976 7 C -0.004080 -0.001991 0.000628 0.000006 -0.000007 -0.000193 8 O -0.003715 -0.000624 0.000156 0.000000 0.000000 -0.000014 9 O 0.000025 0.000013 0.000003 -0.000001 0.002160 0.004256 10 C -0.029367 -0.039100 0.514878 0.370492 -0.039218 0.003526 11 C -0.033539 -0.022529 -0.039100 -0.048886 0.364983 -0.031121 12 C 0.321512 -0.033539 -0.029366 0.005150 -0.045513 0.360081 13 C 5.081305 0.381314 -0.031815 -0.000144 0.004807 -0.026275 14 C 0.381314 4.979780 0.538788 0.005577 0.000205 0.001459 15 C -0.031815 0.538788 4.899050 -0.047983 0.006560 0.000809 16 H -0.000144 0.005577 -0.047983 0.585936 -0.006820 -0.000168 17 H 0.004807 0.000205 0.006560 -0.006820 0.562653 -0.000897 18 H -0.026275 0.001459 0.000809 -0.000168 -0.000897 0.544450 19 H 0.360081 -0.031120 0.003525 0.000013 -0.000129 -0.008531 20 H -0.045513 0.364982 -0.039217 -0.000125 -0.000003 -0.000129 21 H 0.005150 -0.048886 0.370491 -0.006812 -0.000125 0.000013 22 H 0.376807 -0.038402 -0.006100 -0.000004 -0.000103 0.003827 23 H -0.032824 0.001985 0.001709 -0.000045 -0.000812 -0.035938 19 20 21 22 23 1 O -0.000004 0.000042 0.000000 0.000040 0.000040 2 C 0.000914 0.001323 -0.000162 0.000118 0.001866 3 C -0.008232 -0.011808 0.000790 0.001866 0.000118 4 H -0.000021 -0.000033 -0.000002 0.000005 -0.000035 5 H 0.000149 -0.000684 0.000776 -0.000035 0.000005 6 C -0.000193 -0.000007 0.000006 -0.000058 0.000185 7 C 0.007974 -0.000329 -0.000021 0.000185 -0.000058 8 O 0.004254 0.002161 -0.000001 -0.000022 -0.000001 9 O -0.000014 0.000000 0.000000 -0.000001 -0.000021 10 C 0.000809 0.006560 -0.047983 0.001709 -0.006100 11 C 0.001459 0.000205 0.005577 0.001986 -0.038403 12 C -0.026275 0.004807 -0.000144 -0.032823 0.376808 13 C 0.360081 -0.045513 0.005150 0.376807 -0.032824 14 C -0.031120 0.364982 -0.048886 -0.038402 0.001985 15 C 0.003525 -0.039217 0.370491 -0.006100 0.001709 16 H 0.000013 -0.000125 -0.006812 -0.000004 -0.000045 17 H -0.000129 -0.000003 -0.000125 -0.000103 -0.000812 18 H -0.008531 -0.000129 0.000013 0.003827 -0.035938 19 H 0.544450 -0.000897 -0.000168 -0.035937 0.003827 20 H -0.000897 0.562647 -0.006820 -0.000812 -0.000103 21 H -0.000168 -0.006820 0.585935 -0.000045 -0.000004 22 H -0.035937 -0.000812 -0.000045 0.572284 -0.012207 23 H 0.003827 -0.000103 -0.000004 -0.012207 0.572287 Mulliken atomic charges: 1 1 O -0.475423 2 C -0.221041 3 C -0.221032 4 H 0.175608 5 H 0.175604 6 C 0.624817 7 C 0.624813 8 O -0.457710 9 O -0.457708 10 C -0.099830 11 C -0.129698 12 C -0.312403 13 C -0.312408 14 C -0.129693 15 C -0.099837 16 H 0.142432 17 H 0.163749 18 H 0.184065 19 H 0.184066 20 H 0.163752 21 H 0.142433 22 H 0.167724 23 H 0.167721 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.475423 2 C -0.045434 3 C -0.045428 6 C 0.624817 7 C 0.624813 8 O -0.457710 9 O -0.457708 10 C 0.042602 11 C 0.034051 12 C 0.039383 13 C 0.039382 14 C 0.034059 15 C 0.042596 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 O -0.183920 2 C -0.585407 3 C -0.585388 4 H 0.550660 5 H 0.550653 6 C -0.354177 7 C -0.354203 8 O 0.386417 9 O 0.386393 10 C -0.405947 11 C -0.683016 12 C -0.897874 13 C -0.897858 14 C -0.683013 15 C -0.405952 16 H 0.628254 17 H 0.509108 18 H 0.340484 19 H 0.340472 20 H 0.509102 21 H 0.628254 22 H 0.603478 23 H 0.603479 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.183920 2 C -0.034747 3 C -0.034735 4 H 0.000000 5 H 0.000000 6 C -0.354177 7 C -0.354203 8 O 0.386417 9 O 0.386393 10 C 0.222307 11 C -0.173908 12 C 0.046089 13 C 0.046093 14 C -0.173912 15 C 0.222302 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1897.8184 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3046 Y= -0.0001 Z= -1.6314 Tot= 5.5499 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4241 YY= -81.7943 ZZ= -68.4208 XY= 0.0003 XZ= -1.7981 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2111 YY= -4.5812 ZZ= 8.7923 XY= 0.0003 XZ= -1.7981 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6064 YYY= -0.0021 ZZZ= 0.8663 XYY= -26.9229 XXY= 0.0019 XXZ= -10.7879 XZZ= 0.2150 YZZ= 0.0002 YYZ= -4.0857 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.7456 YYYY= -844.9140 ZZZZ= -410.8536 XXXY= 0.0044 XXXZ= 8.2366 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 4.2108 ZZZY= -0.0010 XXYY= -374.6798 XXZZ= -253.5868 YYZZ= -189.1830 XXYZ= 0.0014 YYXZ= 0.9358 ZZXY= -0.0002 N-N= 8.141893399838D+02 E-N=-3.055732068128D+03 KE= 6.071050138700D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 224.848 -0.003 242.552 7.521 -0.003 134.569 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000013441 0.000000476 0.000010724 2 6 0.000024223 0.000036116 -0.000006336 3 6 0.000026494 -0.000035546 -0.000005728 4 1 -0.000005910 -0.000000616 0.000008769 5 1 -0.000005750 0.000001018 0.000008798 6 6 0.000018680 0.000053998 -0.000015812 7 6 0.000014405 -0.000049906 -0.000012983 8 8 -0.000022884 0.000063722 0.000015166 9 8 -0.000025660 -0.000069381 0.000016801 10 6 -0.000009354 -0.000005172 0.000010352 11 6 -0.000002956 -0.000001900 -0.000026573 12 6 -0.000009987 -0.000006791 0.000008845 13 6 -0.000010338 0.000004572 0.000008737 14 6 -0.000002664 0.000002977 -0.000028583 15 6 -0.000009797 0.000006001 0.000012069 16 1 -0.000000970 -0.000001500 -0.000004696 17 1 -0.000000903 0.000000018 -0.000000253 18 1 0.000007076 -0.000005309 0.000007659 19 1 0.000007356 0.000007133 0.000006563 20 1 -0.000000764 -0.000001958 -0.000000133 21 1 -0.000001421 0.000001704 -0.000004389 22 1 0.000012366 -0.000002574 -0.000004362 23 1 0.000012201 0.000002919 -0.000004635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069381 RMS 0.000018872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060111 RMS 0.000004929 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00928 0.00025 0.00074 0.00123 0.00206 Eigenvalues --- 0.00314 0.00327 0.00378 0.00581 0.00600 Eigenvalues --- 0.00640 0.00774 0.00827 0.00965 0.01007 Eigenvalues --- 0.01029 0.01150 0.01191 0.01311 0.01345 Eigenvalues --- 0.01538 0.01644 0.01819 0.01849 0.01886 Eigenvalues --- 0.02113 0.02490 0.02596 0.03017 0.03051 Eigenvalues --- 0.03336 0.03675 0.03828 0.04333 0.05704 Eigenvalues --- 0.05895 0.06202 0.06585 0.07651 0.08857 Eigenvalues --- 0.09972 0.10299 0.12241 0.14974 0.16557 Eigenvalues --- 0.17484 0.20483 0.20769 0.23347 0.25156 Eigenvalues --- 0.25716 0.25989 0.26895 0.27749 0.27835 Eigenvalues --- 0.30489 0.32745 0.33097 0.35779 0.35825 Eigenvalues --- 0.41134 0.71615 0.72637 Eigenvectors required to have negative eigenvalues: R15 R9 R17 R11 R14 1 0.31740 0.31646 0.23019 0.22908 0.17791 R10 R26 R23 R19 R20 1 0.17784 0.17477 0.17389 0.17177 0.17084 RFO step: Lambda0=4.954886555D-09 Lambda=-5.66177447D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010434 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64592 0.00000 0.00000 0.00002 0.00002 2.64594 R2 2.64593 0.00000 0.00000 0.00001 0.00001 2.64594 R3 5.27441 0.00000 0.00000 0.00110 0.00110 5.27550 R4 5.27404 0.00000 0.00000 0.00147 0.00147 5.27551 R5 2.64180 -0.00002 0.00000 -0.00015 -0.00015 2.64165 R6 2.04115 0.00000 0.00000 -0.00002 -0.00002 2.04113 R7 2.79568 0.00001 0.00000 0.00003 0.00003 2.79571 R8 5.24886 0.00000 0.00000 -0.00003 -0.00003 5.24883 R9 4.32824 0.00000 0.00000 0.00031 0.00031 4.32855 R10 5.55591 0.00000 0.00000 0.00046 0.00046 5.55637 R11 5.05407 0.00000 0.00000 0.00021 0.00021 5.05429 R12 2.04115 0.00000 0.00000 -0.00002 -0.00002 2.04113 R13 2.79566 0.00001 0.00000 0.00004 0.00004 2.79571 R14 5.55598 0.00000 0.00000 0.00039 0.00039 5.55637 R15 4.32832 0.00000 0.00000 0.00022 0.00022 4.32855 R16 5.24885 -0.00001 0.00000 -0.00003 -0.00003 5.24883 R17 5.05415 0.00000 0.00000 0.00012 0.00012 5.05428 R18 5.33769 0.00000 0.00000 -0.00033 -0.00033 5.33735 R19 4.81838 0.00000 0.00000 -0.00003 -0.00003 4.81834 R20 4.81850 0.00000 0.00000 -0.00016 -0.00016 4.81834 R21 5.33760 0.00000 0.00000 -0.00026 -0.00026 5.33735 R22 2.27164 0.00006 0.00000 0.00008 0.00008 2.27172 R23 5.51887 0.00000 0.00000 0.00032 0.00032 5.51919 R24 4.77906 0.00000 0.00000 0.00114 0.00114 4.78020 R25 2.27165 0.00006 0.00000 0.00007 0.00007 2.27172 R26 5.51881 0.00000 0.00000 0.00037 0.00037 5.51918 R27 4.77909 0.00000 0.00000 0.00113 0.00113 4.78022 R28 5.30781 0.00002 0.00000 0.00097 0.00097 5.30878 R29 5.30752 0.00002 0.00000 0.00124 0.00124 5.30876 R30 2.62946 -0.00001 0.00000 -0.00008 -0.00008 2.62938 R31 2.65206 0.00000 0.00000 0.00007 0.00007 2.65213 R32 2.05545 0.00000 0.00000 0.00001 0.00001 2.05545 R33 2.86201 0.00000 0.00000 0.00003 0.00003 2.86205 R34 2.05501 0.00000 0.00000 0.00000 0.00000 2.05500 R35 2.94485 0.00001 0.00000 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D183 2.89059 0.00000 0.00000 -0.00006 -0.00006 2.89053 D184 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D185 -1.27174 0.00000 0.00000 0.00006 0.00006 -1.27168 D186 0.92884 0.00000 0.00000 0.00024 0.00024 0.92908 D187 2.92065 0.00000 0.00000 0.00025 0.00025 2.92090 D188 -1.56459 0.00000 0.00000 0.00002 0.00002 -1.56457 D189 0.63599 0.00000 0.00000 0.00020 0.00020 0.63619 D190 2.62780 0.00000 0.00000 0.00021 0.00021 2.62802 D191 0.58798 0.00000 0.00000 -0.00006 -0.00006 0.58791 D192 2.78855 0.00000 0.00000 0.00012 0.00012 2.78867 D193 -1.50282 0.00000 0.00000 0.00013 0.00013 -1.50268 D194 -2.98797 0.00000 0.00000 0.00004 0.00004 -2.98793 D195 -0.78739 0.00000 0.00000 0.00022 0.00022 -0.78717 D196 1.20442 0.00000 0.00000 0.00023 0.00023 1.20466 D197 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D198 -0.78800 0.00000 0.00000 0.00009 0.00009 -0.78791 D199 1.40444 0.00000 0.00000 0.00025 0.00025 1.40469 D200 -2.85066 0.00000 0.00000 0.00029 0.00029 -2.85037 D201 0.78793 0.00000 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0.00025 0.00025 0.88432 D220 1.43247 0.00000 0.00000 0.00008 0.00008 1.43255 D221 1.79578 0.00001 0.00000 -0.00005 -0.00005 1.79573 D222 2.95224 0.00000 0.00000 0.00019 0.00019 2.95243 D223 -2.78255 0.00000 0.00000 0.00003 0.00003 -2.78253 D224 -2.41924 0.00001 0.00000 -0.00011 -0.00011 -2.41934 D225 1.27172 0.00000 0.00000 -0.00004 -0.00004 1.27168 D226 1.56467 0.00000 0.00000 -0.00010 -0.00010 1.56457 D227 -0.58790 0.00000 0.00000 -0.00002 -0.00002 -0.58792 D228 2.98801 0.00000 0.00000 -0.00009 -0.00009 2.98793 D229 -0.92886 0.00000 0.00000 -0.00023 -0.00023 -0.92909 D230 -0.63590 0.00000 0.00000 -0.00029 -0.00029 -0.63619 D231 -2.78847 0.00000 0.00000 -0.00021 -0.00021 -2.78868 D232 0.78744 0.00000 0.00000 -0.00027 -0.00027 0.78717 D233 -2.92068 0.00000 0.00000 -0.00023 -0.00023 -2.92091 D234 -2.62773 0.00000 0.00000 -0.00029 -0.00029 -2.62802 D235 1.50289 0.00000 0.00000 -0.00021 -0.00021 1.50268 D236 -1.20439 0.00000 0.00000 -0.00027 -0.00027 -1.20466 D237 0.59915 0.00000 0.00000 -0.00013 -0.00013 0.59903 D238 0.05072 0.00000 0.00000 0.00008 0.00008 0.05080 D239 -0.31263 -0.00001 0.00000 0.00025 0.00025 -0.31238 D240 -0.88415 0.00000 0.00000 -0.00017 -0.00017 -0.88433 D241 -1.43259 0.00000 0.00000 0.00004 0.00004 -1.43255 D242 -1.79594 -0.00001 0.00000 0.00021 0.00021 -1.79573 D243 1.32775 0.00000 0.00000 -0.00004 -0.00004 1.32771 D244 0.77932 0.00000 0.00000 0.00017 0.00017 0.77948 D245 0.41596 -0.00001 0.00000 0.00034 0.00034 0.41630 D246 -2.95231 0.00000 0.00000 -0.00013 -0.00013 -2.95244 D247 2.78244 0.00000 0.00000 0.00008 0.00008 2.78252 D248 2.41909 -0.00001 0.00000 0.00025 0.00025 2.41934 D249 -1.07229 0.00000 0.00000 -0.00004 -0.00004 -1.07233 D250 1.81695 0.00000 0.00000 -0.00012 -0.00012 1.81683 D251 0.62120 0.00000 0.00000 0.00000 0.00000 0.62120 D252 -2.77275 0.00000 0.00000 -0.00007 -0.00007 -2.77282 D253 -2.97014 0.00000 0.00000 0.00006 0.00006 -2.97008 D254 -0.08090 0.00000 0.00000 -0.00002 -0.00002 -0.08092 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000697 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-2.583143D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.4002 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4002 -DE/DX = 0.0 ! ! R3 R(1,18) 2.7911 -DE/DX = 0.0 ! ! R4 R(1,19) 2.7909 -DE/DX = 0.0 ! ! R5 R(2,3) 1.398 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0801 -DE/DX = 0.0 ! ! R7 R(2,6) 1.4794 -DE/DX = 0.0 ! ! R8 R(2,10) 2.7776 -DE/DX = 0.0 ! ! R9 R(2,11) 2.2904 -DE/DX = 0.0 ! ! R10 R(2,12) 2.9401 -DE/DX = 0.0 ! ! R11 R(2,17) 2.6745 -DE/DX = 0.0 ! ! R12 R(3,5) 1.0801 -DE/DX = 0.0 ! ! R13 R(3,7) 1.4794 -DE/DX = 0.0 ! ! R14 R(3,13) 2.9401 -DE/DX = 0.0 ! ! R15 R(3,14) 2.2904 -DE/DX = 0.0 ! ! R16 R(3,15) 2.7776 -DE/DX = 0.0 ! ! R17 R(3,20) 2.6745 -DE/DX = 0.0 ! ! R18 R(4,10) 2.8246 -DE/DX = 0.0 ! ! R19 R(4,11) 2.5498 -DE/DX = 0.0 ! ! R20 R(5,14) 2.5498 -DE/DX = 0.0 ! ! R21 R(5,15) 2.8245 -DE/DX = 0.0 ! ! R22 R(6,9) 1.2021 -DE/DX = 0.0001 ! ! R23 R(6,11) 2.9205 -DE/DX = 0.0 ! ! R24 R(6,18) 2.529 -DE/DX = 0.0 ! ! R25 R(7,8) 1.2021 -DE/DX = 0.0001 ! ! R26 R(7,14) 2.9204 -DE/DX = 0.0 ! ! R27 R(7,19) 2.529 -DE/DX = 0.0 ! ! R28 R(8,19) 2.8088 -DE/DX = 0.0 ! ! R29 R(9,18) 2.8086 -DE/DX = 0.0 ! ! R30 R(10,11) 1.3914 -DE/DX = 0.0 ! ! R31 R(10,15) 1.4034 -DE/DX = 0.0 ! ! R32 R(10,16) 1.0877 -DE/DX = 0.0 ! ! R33 R(11,12) 1.5145 -DE/DX = 0.0 ! ! R34 R(11,17) 1.0875 -DE/DX = 0.0 ! ! R35 R(12,13) 1.5583 -DE/DX = 0.0 ! ! R36 R(12,18) 1.0935 -DE/DX = 0.0 ! ! R37 R(12,23) 1.0979 -DE/DX = 0.0 ! ! R38 R(13,14) 1.5145 -DE/DX = 0.0 ! ! R39 R(13,19) 1.0935 -DE/DX = 0.0 ! ! R40 R(13,22) 1.0979 -DE/DX = 0.0 ! ! R41 R(14,15) 1.3915 -DE/DX = 0.0 ! ! R42 R(14,20) 1.0875 -DE/DX = 0.0 ! ! R43 R(15,21) 1.0877 -DE/DX = 0.0 ! ! A1 A(6,1,7) 108.8177 -DE/DX = 0.0 ! ! A2 A(6,1,19) 105.0825 -DE/DX = 0.0 ! ! A3 A(7,1,18) 105.0863 -DE/DX = 0.0 ! ! A4 A(18,1,19) 50.1626 -DE/DX = 0.0 ! ! A5 A(3,2,4) 126.3783 -DE/DX = 0.0 ! ! A6 A(3,2,6) 107.2863 -DE/DX = 0.0 ! ! A7 A(3,2,10) 90.0554 -DE/DX = 0.0 ! ! A8 A(3,2,11) 106.9639 -DE/DX = 0.0 ! ! A9 A(3,2,12) 91.5652 -DE/DX = 0.0 ! ! A10 A(3,2,17) 130.6811 -DE/DX = 0.0 ! ! A11 A(4,2,6) 119.2523 -DE/DX = 0.0 ! ! A12 A(4,2,12) 120.9318 -DE/DX = 0.0 ! ! A13 A(4,2,17) 76.1037 -DE/DX = 0.0 ! ! A14 A(6,2,10) 128.6402 -DE/DX = 0.0 ! ! A15 A(6,2,12) 78.9565 -DE/DX = 0.0 ! ! A16 A(6,2,17) 90.5112 -DE/DX = 0.0 ! ! A17 A(10,2,12) 51.9594 -DE/DX = 0.0 ! ! A18 A(10,2,17) 46.3646 -DE/DX = 0.0 ! ! A19 A(12,2,17) 46.2706 -DE/DX = 0.0 ! ! A20 A(2,3,5) 126.3786 -DE/DX = 0.0 ! ! A21 A(2,3,7) 107.2871 -DE/DX = 0.0 ! ! A22 A(2,3,13) 91.5604 -DE/DX = 0.0 ! ! A23 A(2,3,14) 106.9619 -DE/DX = 0.0 ! ! A24 A(2,3,15) 90.0566 -DE/DX = 0.0 ! ! A25 A(2,3,20) 130.6789 -DE/DX = 0.0 ! ! A26 A(5,3,7) 119.2528 -DE/DX = 0.0 ! ! A27 A(5,3,13) 120.9337 -DE/DX = 0.0 ! ! A28 A(5,3,20) 76.1075 -DE/DX = 0.0 ! ! A29 A(7,3,13) 78.9565 -DE/DX = 0.0 ! ! A30 A(7,3,15) 128.6381 -DE/DX = 0.0 ! ! A31 A(7,3,20) 90.5061 -DE/DX = 0.0 ! ! A32 A(13,3,15) 51.9593 -DE/DX = 0.0 ! ! A33 A(13,3,20) 46.27 -DE/DX = 0.0 ! ! A34 A(15,3,20) 46.3644 -DE/DX = 0.0 ! ! A35 A(1,6,2) 108.0561 -DE/DX = 0.0 ! ! A36 A(1,6,9) 121.4899 -DE/DX = 0.0 ! ! A37 A(1,6,11) 114.191 -DE/DX = 0.0 ! ! A38 A(2,6,9) 130.4426 -DE/DX = 0.0 ! ! A39 A(2,6,18) 92.5376 -DE/DX = 0.0 ! ! A40 A(9,6,11) 103.1612 -DE/DX = 0.0 ! ! A41 A(11,6,18) 46.0146 -DE/DX = 0.0 ! ! A42 A(1,7,3) 108.0558 -DE/DX = 0.0 ! ! A43 A(1,7,8) 121.4896 -DE/DX = 0.0 ! ! A44 A(1,7,14) 114.1878 -DE/DX = 0.0 ! ! A45 A(3,7,8) 130.4433 -DE/DX = 0.0 ! ! A46 A(3,7,19) 92.5382 -DE/DX = 0.0 ! ! A47 A(8,7,14) 103.162 -DE/DX = 0.0 ! ! A48 A(14,7,19) 46.0152 -DE/DX = 0.0 ! ! A49 A(2,10,15) 89.9444 -DE/DX = 0.0 ! ! A50 A(2,10,16) 112.525 -DE/DX = 0.0 ! ! A51 A(4,10,15) 103.0543 -DE/DX = 0.0 ! ! A52 A(4,10,16) 90.3741 -DE/DX = 0.0 ! ! A53 A(11,10,15) 118.574 -DE/DX = 0.0 ! ! A54 A(11,10,16) 120.1778 -DE/DX = 0.0 ! ! A55 A(15,10,16) 119.65 -DE/DX = 0.0 ! ! A56 A(4,11,6) 47.2291 -DE/DX = 0.0 ! ! A57 A(4,11,12) 123.6552 -DE/DX = 0.0 ! ! A58 A(4,11,17) 82.2078 -DE/DX = 0.0 ! ! A59 A(6,11,10) 124.2162 -DE/DX = 0.0 ! ! A60 A(6,11,12) 79.2067 -DE/DX = 0.0 ! ! A61 A(6,11,17) 87.2979 -DE/DX = 0.0 ! ! A62 A(10,11,12) 119.3312 -DE/DX = 0.0 ! ! A63 A(10,11,17) 119.6404 -DE/DX = 0.0 ! ! A64 A(12,11,17) 116.1103 -DE/DX = 0.0 ! ! A65 A(2,12,13) 88.4365 -DE/DX = 0.0 ! ! A66 A(2,12,18) 81.7371 -DE/DX = 0.0 ! ! A67 A(2,12,23) 155.9519 -DE/DX = 0.0 ! ! A68 A(11,12,13) 112.8475 -DE/DX = 0.0 ! ! A69 A(11,12,18) 110.8105 -DE/DX = 0.0 ! ! A70 A(11,12,23) 106.4465 -DE/DX = 0.0 ! ! A71 A(13,12,18) 111.6787 -DE/DX = 0.0 ! ! A72 A(13,12,23) 109.2219 -DE/DX = 0.0 ! ! A73 A(18,12,23) 105.4152 -DE/DX = 0.0 ! ! A74 A(3,13,12) 88.4379 -DE/DX = 0.0 ! ! A75 A(3,13,19) 81.7363 -DE/DX = 0.0 ! ! A76 A(3,13,22) 155.9517 -DE/DX = 0.0 ! ! A77 A(12,13,14) 112.8475 -DE/DX = 0.0 ! ! A78 A(12,13,19) 111.6779 -DE/DX = 0.0 ! ! A79 A(12,13,22) 109.2217 -DE/DX = 0.0 ! ! A80 A(14,13,19) 110.8117 -DE/DX = 0.0 ! ! A81 A(14,13,22) 106.4464 -DE/DX = 0.0 ! ! A82 A(19,13,22) 105.4151 -DE/DX = 0.0 ! ! A83 A(5,14,7) 47.229 -DE/DX = 0.0 ! ! A84 A(5,14,13) 123.6553 -DE/DX = 0.0 ! ! A85 A(5,14,20) 82.2105 -DE/DX = 0.0 ! ! A86 A(7,14,13) 79.209 -DE/DX = 0.0 ! ! A87 A(7,14,15) 124.2152 -DE/DX = 0.0 ! ! A88 A(7,14,20) 87.2948 -DE/DX = 0.0 ! ! A89 A(13,14,15) 119.3318 -DE/DX = 0.0 ! ! A90 A(13,14,20) 116.1104 -DE/DX = 0.0 ! ! A91 A(15,14,20) 119.6405 -DE/DX = 0.0 ! ! A92 A(3,15,10) 89.9436 -DE/DX = 0.0 ! ! A93 A(3,15,21) 112.5242 -DE/DX = 0.0 ! ! A94 A(5,15,10) 103.0515 -DE/DX = 0.0 ! ! A95 A(5,15,21) 90.373 -DE/DX = 0.0 ! ! A96 A(10,15,14) 118.5741 -DE/DX = 0.0 ! ! A97 A(10,15,21) 119.65 -DE/DX = 0.0 ! ! A98 A(14,15,21) 120.1778 -DE/DX = 0.0 ! ! A99 A(1,18,9) 47.8824 -DE/DX = 0.0 ! ! A100 A(1,18,12) 110.3473 -DE/DX = 0.0 ! ! A101 A(6,18,12) 106.5421 -DE/DX = 0.0 ! ! A102 A(9,18,12) 123.6234 -DE/DX = 0.0 ! ! A103 A(1,19,8) 47.8828 -DE/DX = 0.0 ! ! A104 A(1,19,13) 110.3537 -DE/DX = 0.0 ! ! A105 A(7,19,13) 106.5432 -DE/DX = 0.0 ! ! A106 A(8,19,13) 123.6201 -DE/DX = 0.0 ! ! D1 D(7,1,6,2) 7.0126 -DE/DX = 0.0 ! ! D2 D(7,1,6,9) -174.0945 -DE/DX = 0.0 ! ! D3 D(7,1,6,11) 61.3018 -DE/DX = 0.0 ! ! D4 D(19,1,6,2) -60.7962 -DE/DX = 0.0 ! ! D5 D(19,1,6,9) 118.0968 -DE/DX = 0.0 ! ! D6 D(19,1,6,11) -6.5069 -DE/DX = 0.0 ! ! D7 D(6,1,7,3) -7.0127 -DE/DX = 0.0 ! ! D8 D(6,1,7,8) 174.0941 -DE/DX = 0.0 ! ! D9 D(6,1,7,14) -61.3046 -DE/DX = 0.0 ! ! D10 D(18,1,7,3) 60.7889 -DE/DX = 0.0 ! ! D11 D(18,1,7,8) -118.1042 -DE/DX = 0.0 ! ! D12 D(18,1,7,14) 6.4971 -DE/DX = 0.0 ! ! D13 D(7,1,18,9) -133.4392 -DE/DX = 0.0 ! ! D14 D(7,1,18,12) -15.995 -DE/DX = 0.0 ! ! D15 D(19,1,18,9) -169.9545 -DE/DX = 0.0 ! ! D16 D(19,1,18,12) -52.5103 -DE/DX = 0.0 ! ! D17 D(6,1,19,8) 133.4403 -DE/DX = 0.0 ! ! D18 D(6,1,19,13) 16.0058 -DE/DX = 0.0 ! ! D19 D(18,1,19,8) 169.947 -DE/DX = 0.0 ! ! D20 D(18,1,19,13) 52.5125 -DE/DX = 0.0 ! ! D21 D(4,2,3,5) -0.0037 -DE/DX = 0.0 ! ! D22 D(4,2,3,7) 149.8714 -DE/DX = 0.0 ! ! D23 D(4,2,3,13) -131.2105 -DE/DX = 0.0 ! ! D24 D(4,2,3,14) -104.3633 -DE/DX = 0.0 ! ! D25 D(4,2,3,15) -79.266 -DE/DX = 0.0 ! ! D26 D(4,2,3,20) -103.8869 -DE/DX = 0.0 ! ! D27 D(6,2,3,5) -149.8755 -DE/DX = 0.0 ! ! D28 D(6,2,3,7) -0.0003 -DE/DX = 0.0 ! ! D29 D(6,2,3,13) 78.9177 -DE/DX = 0.0 ! ! D30 D(6,2,3,14) 105.765 -DE/DX = 0.0 ! ! D31 D(6,2,3,15) 130.8622 -DE/DX = 0.0 ! ! D32 D(6,2,3,20) 106.2413 -DE/DX = 0.0 ! ! D33 D(10,2,3,5) 79.2604 -DE/DX = 0.0 ! ! D34 D(10,2,3,7) -130.8644 -DE/DX = 0.0 ! ! D35 D(10,2,3,13) -51.9464 -DE/DX = 0.0 ! ! D36 D(10,2,3,14) -25.0991 -DE/DX = 0.0 ! ! D37 D(10,2,3,15) -0.0018 -DE/DX = 0.0 ! ! D38 D(10,2,3,20) -24.6228 -DE/DX = 0.0 ! ! D39 D(11,2,3,5) 104.3553 -DE/DX = 0.0 ! ! D40 D(11,2,3,7) -105.7695 -DE/DX = 0.0 ! ! D41 D(11,2,3,13) -26.8515 -DE/DX = 0.0 ! ! D42 D(11,2,3,14) -0.0042 -DE/DX = 0.0 ! ! D43 D(11,2,3,15) 25.0931 -DE/DX = 0.0 ! ! D44 D(11,2,3,20) 0.4721 -DE/DX = 0.0 ! ! D45 D(12,2,3,5) 131.205 -DE/DX = 0.0 ! ! D46 D(12,2,3,7) -78.9198 -DE/DX = 0.0 ! ! D47 D(12,2,3,13) -0.0018 -DE/DX = 0.0 ! ! D48 D(12,2,3,14) 26.8455 -DE/DX = 0.0 ! ! D49 D(12,2,3,15) 51.9427 -DE/DX = 0.0 ! ! D50 D(12,2,3,20) 27.3218 -DE/DX = 0.0 ! ! D51 D(17,2,3,5) 103.8751 -DE/DX = 0.0 ! ! D52 D(17,2,3,7) -106.2497 -DE/DX = 0.0 ! ! D53 D(17,2,3,13) -27.3317 -DE/DX = 0.0 ! ! D54 D(17,2,3,14) -0.4844 -DE/DX = 0.0 ! ! D55 D(17,2,3,15) 24.6128 -DE/DX = 0.0 ! ! D56 D(17,2,3,20) -0.0081 -DE/DX = 0.0 ! ! D57 D(3,2,6,1) -4.2674 -DE/DX = 0.0 ! ! D58 D(3,2,6,9) 176.973 -DE/DX = 0.0 ! ! D59 D(3,2,6,18) -90.2716 -DE/DX = 0.0 ! ! D60 D(4,2,6,1) -156.6745 -DE/DX = 0.0 ! ! D61 D(4,2,6,9) 24.5659 -DE/DX = 0.0 ! ! D62 D(4,2,6,18) 117.3213 -DE/DX = 0.0 ! ! D63 D(10,2,6,1) 100.215 -DE/DX = 0.0 ! ! D64 D(10,2,6,9) -78.5446 -DE/DX = 0.0 ! ! D65 D(10,2,6,18) 14.2109 -DE/DX = 0.0 ! ! D66 D(12,2,6,1) 83.9222 -DE/DX = 0.0 ! ! D67 D(12,2,6,9) -94.8374 -DE/DX = 0.0 ! ! D68 D(12,2,6,18) -2.0819 -DE/DX = 0.0 ! ! D69 D(17,2,6,1) 129.0065 -DE/DX = 0.0 ! ! D70 D(17,2,6,9) -49.7531 -DE/DX = 0.0 ! ! D71 D(17,2,6,18) 43.0024 -DE/DX = 0.0 ! ! D72 D(3,2,10,15) 0.0037 -DE/DX = 0.0 ! ! D73 D(3,2,10,16) -122.3508 -DE/DX = 0.0 ! ! D74 D(6,2,10,15) -112.4045 -DE/DX = 0.0 ! ! D75 D(6,2,10,16) 125.2411 -DE/DX = 0.0 ! ! D76 D(12,2,10,15) -91.9404 -DE/DX = 0.0 ! ! D77 D(12,2,10,16) 145.7052 -DE/DX = 0.0 ! ! D78 D(17,2,10,15) -154.1201 -DE/DX = 0.0 ! ! D79 D(17,2,10,16) 83.5255 -DE/DX = 0.0 ! ! D80 D(3,2,12,13) 0.0034 -DE/DX = 0.0 ! ! D81 D(3,2,12,18) 112.1748 -DE/DX = 0.0 ! ! D82 D(3,2,12,23) -138.3319 -DE/DX = 0.0 ! ! D83 D(4,2,12,13) 135.0826 -DE/DX = 0.0 ! ! D84 D(4,2,12,18) -112.746 -DE/DX = 0.0 ! ! D85 D(4,2,12,23) -3.2527 -DE/DX = 0.0 ! ! D86 D(6,2,12,13) -107.306 -DE/DX = 0.0 ! ! D87 D(6,2,12,18) 4.8654 -DE/DX = 0.0 ! ! D88 D(6,2,12,23) 114.3586 -DE/DX = 0.0 ! ! D89 D(10,2,12,13) 88.8488 -DE/DX = 0.0 ! ! D90 D(10,2,12,18) -158.9798 -DE/DX = 0.0 ! ! D91 D(10,2,12,23) -49.4865 -DE/DX = 0.0 ! ! D92 D(17,2,12,13) 151.1992 -DE/DX = 0.0 ! ! D93 D(17,2,12,18) -96.6294 -DE/DX = 0.0 ! ! D94 D(17,2,12,23) 12.8638 -DE/DX = 0.0 ! ! D95 D(2,3,7,1) 4.268 -DE/DX = 0.0 ! ! D96 D(2,3,7,8) -176.9722 -DE/DX = 0.0 ! ! D97 D(2,3,7,19) 90.2622 -DE/DX = 0.0 ! ! D98 D(5,3,7,1) 156.6781 -DE/DX = 0.0 ! ! D99 D(5,3,7,8) -24.5621 -DE/DX = 0.0 ! ! D100 D(5,3,7,19) -117.3276 -DE/DX = 0.0 ! ! D101 D(13,3,7,1) -83.9165 -DE/DX = 0.0 ! ! D102 D(13,3,7,8) 94.8434 -DE/DX = 0.0 ! ! D103 D(13,3,7,19) 2.0778 -DE/DX = 0.0 ! ! D104 D(15,3,7,1) -100.2158 -DE/DX = 0.0 ! ! D105 D(15,3,7,8) 78.544 -DE/DX = 0.0 ! ! D106 D(15,3,7,19) -14.2216 -DE/DX = 0.0 ! ! D107 D(20,3,7,1) -129.0016 -DE/DX = 0.0 ! ! D108 D(20,3,7,8) 49.7582 -DE/DX = 0.0 ! ! D109 D(20,3,7,19) -43.0074 -DE/DX = 0.0 ! ! D110 D(2,3,13,12) 0.0034 -DE/DX = 0.0 ! ! D111 D(2,3,13,19) -112.167 -DE/DX = 0.0 ! ! D112 D(2,3,13,22) 138.342 -DE/DX = 0.0 ! ! D113 D(5,3,13,12) -135.0733 -DE/DX = 0.0 ! ! D114 D(5,3,13,19) 112.7563 -DE/DX = 0.0 ! ! D115 D(5,3,13,22) 3.2653 -DE/DX = 0.0 ! ! D116 D(7,3,13,12) 107.3147 -DE/DX = 0.0 ! ! D117 D(7,3,13,19) -4.8557 -DE/DX = 0.0 ! ! D118 D(7,3,13,22) -114.3468 -DE/DX = 0.0 ! ! D119 D(15,3,13,12) -88.8471 -DE/DX = 0.0 ! ! D120 D(15,3,13,19) 158.9824 -DE/DX = 0.0 ! ! D121 D(15,3,13,22) 49.4914 -DE/DX = 0.0 ! ! D122 D(20,3,13,12) -151.1976 -DE/DX = 0.0 ! ! D123 D(20,3,13,19) 96.632 -DE/DX = 0.0 ! ! D124 D(20,3,13,22) -12.8591 -DE/DX = 0.0 ! ! D125 D(2,3,15,10) 0.0037 -DE/DX = 0.0 ! ! D126 D(2,3,15,21) 122.3574 -DE/DX = 0.0 ! ! D127 D(7,3,15,10) 112.4133 -DE/DX = 0.0 ! ! D128 D(7,3,15,21) -125.233 -DE/DX = 0.0 ! ! D129 D(13,3,15,10) 91.9408 -DE/DX = 0.0 ! ! D130 D(13,3,15,21) -145.7054 -DE/DX = 0.0 ! ! D131 D(20,3,15,10) 154.1198 -DE/DX = 0.0 ! ! D132 D(20,3,15,21) -83.5264 -DE/DX = 0.0 ! ! D133 D(2,4,10,11) 60.4573 -DE/DX = 0.0 ! ! D134 D(3,5,14,15) 109.669 -DE/DX = 0.0 ! ! D135 D(1,6,11,4) -124.1183 -DE/DX = 0.0 ! ! D136 D(1,6,11,10) -81.4824 -DE/DX = 0.0 ! ! D137 D(1,6,11,12) 36.7741 -DE/DX = 0.0 ! ! D138 D(1,6,11,17) 154.0014 -DE/DX = 0.0 ! ! D139 D(9,6,11,4) 102.0036 -DE/DX = 0.0 ! ! D140 D(9,6,11,10) 144.6396 -DE/DX = 0.0 ! ! D141 D(9,6,11,12) -97.104 -DE/DX = 0.0 ! ! D142 D(9,6,11,17) 20.1234 -DE/DX = 0.0 ! ! D143 D(18,6,11,4) 179.6163 -DE/DX = 0.0 ! ! D144 D(18,6,11,10) -137.7477 -DE/DX = 0.0 ! ! D145 D(18,6,11,12) -19.4913 -DE/DX = 0.0 ! ! D146 D(18,6,11,17) 97.736 -DE/DX = 0.0 ! ! D147 D(2,6,18,12) 5.7394 -DE/DX = 0.0 ! ! D148 D(11,6,18,12) 28.2646 -DE/DX = 0.0 ! ! D149 D(1,7,14,5) 124.1205 -DE/DX = 0.0 ! ! D150 D(1,7,14,13) -36.7648 -DE/DX = 0.0 ! ! D151 D(1,7,14,15) 81.4938 -DE/DX = 0.0 ! ! D152 D(1,7,14,20) -153.9927 -DE/DX = 0.0 ! ! D153 D(8,7,14,5) -102.0036 -DE/DX = 0.0 ! ! D154 D(8,7,14,13) 97.1111 -DE/DX = 0.0 ! ! D155 D(8,7,14,15) -144.6303 -DE/DX = 0.0 ! ! D156 D(8,7,14,20) -20.1168 -DE/DX = 0.0 ! ! D157 D(19,7,14,5) -179.6262 -DE/DX = 0.0 ! ! D158 D(19,7,14,13) 19.4885 -DE/DX = 0.0 ! ! D159 D(19,7,14,15) 137.7471 -DE/DX = 0.0 ! ! D160 D(19,7,14,20) -97.7394 -DE/DX = 0.0 ! ! D161 D(3,7,19,13) -5.7281 -DE/DX = 0.0 ! ! D162 D(14,7,19,13) -28.2607 -DE/DX = 0.0 ! ! D163 D(15,10,11,6) 61.4332 -DE/DX = 0.0 ! ! D164 D(15,10,11,12) -35.5934 -DE/DX = 0.0 ! ! D165 D(15,10,11,17) 170.1773 -DE/DX = 0.0 ! ! D166 D(16,10,11,6) -104.1077 -DE/DX = 0.0 ! ! D167 D(16,10,11,12) 158.8657 -DE/DX = 0.0 ! ! D168 D(16,10,11,17) 4.6364 -DE/DX = 0.0 ! ! D169 D(2,10,15,3) -0.0018 -DE/DX = 0.0 ! ! D170 D(2,10,15,5) -18.093 -DE/DX = 0.0 ! ! D171 D(2,10,15,14) 49.4989 -DE/DX = 0.0 ! ! D172 D(2,10,15,21) -116.1204 -DE/DX = 0.0 ! ! D173 D(4,10,15,3) 18.0876 -DE/DX = 0.0 ! ! D174 D(4,10,15,5) -0.0035 -DE/DX = 0.0 ! ! D175 D(4,10,15,14) 67.5884 -DE/DX = 0.0 ! ! D176 D(4,10,15,21) -98.0309 -DE/DX = 0.0 ! ! D177 D(11,10,15,3) -49.5009 -DE/DX = 0.0 ! ! D178 D(11,10,15,5) -67.592 -DE/DX = 0.0 ! ! D179 D(11,10,15,14) -0.0001 -DE/DX = 0.0 ! ! D180 D(11,10,15,21) -165.6194 -DE/DX = 0.0 ! ! D181 D(16,10,15,3) 116.1181 -DE/DX = 0.0 ! ! D182 D(16,10,15,5) 98.0269 -DE/DX = 0.0 ! ! D183 D(16,10,15,14) 165.6189 -DE/DX = 0.0 ! ! D184 D(16,10,15,21) -0.0004 -DE/DX = 0.0 ! ! D185 D(4,11,12,13) -72.8654 -DE/DX = 0.0 ! ! D186 D(4,11,12,18) 53.2184 -DE/DX = 0.0 ! ! D187 D(4,11,12,23) 167.3411 -DE/DX = 0.0 ! ! D188 D(6,11,12,13) -89.6444 -DE/DX = 0.0 ! ! D189 D(6,11,12,18) 36.4394 -DE/DX = 0.0 ! ! D190 D(6,11,12,23) 150.5621 -DE/DX = 0.0 ! ! D191 D(10,11,12,13) 33.6886 -DE/DX = 0.0 ! ! D192 D(10,11,12,18) 159.7723 -DE/DX = 0.0 ! ! D193 D(10,11,12,23) -86.105 -DE/DX = 0.0 ! ! D194 D(17,11,12,13) -171.1981 -DE/DX = 0.0 ! ! D195 D(17,11,12,18) -45.1144 -DE/DX = 0.0 ! ! D196 D(17,11,12,23) 69.0084 -DE/DX = 0.0 ! ! D197 D(2,12,13,3) -0.0016 -DE/DX = 0.0 ! ! D198 D(2,12,13,14) -45.1493 -DE/DX = 0.0 ! ! D199 D(2,12,13,19) 80.4683 -DE/DX = 0.0 ! ! D200 D(2,12,13,22) -163.3307 -DE/DX = 0.0 ! ! D201 D(11,12,13,3) 45.1448 -DE/DX = 0.0 ! ! D202 D(11,12,13,14) -0.0028 -DE/DX = 0.0 ! ! D203 D(11,12,13,19) 125.6147 -DE/DX = 0.0 ! ! D204 D(11,12,13,22) -118.1843 -DE/DX = 0.0 ! ! D205 D(18,12,13,3) -80.4718 -DE/DX = 0.0 ! ! D206 D(18,12,13,14) -125.6194 -DE/DX = 0.0 ! ! D207 D(18,12,13,19) -0.0019 -DE/DX = 0.0 ! ! D208 D(18,12,13,22) 116.1991 -DE/DX = 0.0 ! ! D209 D(23,12,13,3) 163.3265 -DE/DX = 0.0 ! ! D210 D(23,12,13,14) 118.1788 -DE/DX = 0.0 ! ! D211 D(23,12,13,19) -116.2036 -DE/DX = 0.0 ! ! D212 D(23,12,13,22) -0.0026 -DE/DX = 0.0 ! ! D213 D(2,12,18,1) -34.3327 -DE/DX = 0.0 ! ! D214 D(2,12,18,6) -2.9118 -DE/DX = 0.0 ! ! D215 D(2,12,18,9) 17.9047 -DE/DX = 0.0 ! ! D216 D(11,12,18,1) -76.0791 -DE/DX = 0.0 ! ! D217 D(11,12,18,6) -44.6583 -DE/DX = 0.0 ! ! D218 D(11,12,18,9) -23.8418 -DE/DX = 0.0 ! ! D219 D(13,12,18,1) 50.6534 -DE/DX = 0.0 ! ! D220 D(13,12,18,6) 82.0743 -DE/DX = 0.0 ! ! D221 D(13,12,18,9) 102.8908 -DE/DX = 0.0 ! ! D222 D(23,12,18,1) 169.1506 -DE/DX = 0.0 ! ! D223 D(23,12,18,6) -159.4285 -DE/DX = 0.0 ! ! D224 D(23,12,18,9) -138.612 -DE/DX = 0.0 ! ! D225 D(12,13,14,5) 72.8639 -DE/DX = 0.0 ! ! D226 D(12,13,14,7) 89.6491 -DE/DX = 0.0 ! ! D227 D(12,13,14,15) -33.6841 -DE/DX = 0.0 ! ! D228 D(12,13,14,20) 171.2005 -DE/DX = 0.0 ! ! D229 D(19,13,14,5) -53.2197 -DE/DX = 0.0 ! ! D230 D(19,13,14,7) -36.4345 -DE/DX = 0.0 ! ! D231 D(19,13,14,15) -159.7677 -DE/DX = 0.0 ! ! D232 D(19,13,14,20) 45.1169 -DE/DX = 0.0 ! ! D233 D(22,13,14,5) -167.3428 -DE/DX = 0.0 ! ! D234 D(22,13,14,7) -150.5576 -DE/DX = 0.0 ! ! D235 D(22,13,14,15) 86.1092 -DE/DX = 0.0 ! ! D236 D(22,13,14,20) -69.0063 -DE/DX = 0.0 ! ! D237 D(3,13,19,1) 34.329 -DE/DX = 0.0 ! ! D238 D(3,13,19,7) 2.9061 -DE/DX = 0.0 ! ! D239 D(3,13,19,8) -17.9125 -DE/DX = 0.0 ! ! D240 D(12,13,19,1) -50.6583 -DE/DX = 0.0 ! ! D241 D(12,13,19,7) -82.0813 -DE/DX = 0.0 ! ! D242 D(12,13,19,8) -102.8999 -DE/DX = 0.0 ! ! D243 D(14,13,19,1) 76.0745 -DE/DX = 0.0 ! ! D244 D(14,13,19,7) 44.6516 -DE/DX = 0.0 ! ! D245 D(14,13,19,8) 23.833 -DE/DX = 0.0 ! ! D246 D(22,13,19,1) -169.1548 -DE/DX = 0.0 ! ! D247 D(22,13,19,7) 159.4222 -DE/DX = 0.0 ! ! D248 D(22,13,19,8) 138.6037 -DE/DX = 0.0 ! ! D249 D(7,14,15,10) -61.4376 -DE/DX = 0.0 ! ! D250 D(7,14,15,21) 104.1036 -DE/DX = 0.0 ! ! D251 D(13,14,15,10) 35.592 -DE/DX = 0.0 ! ! D252 D(13,14,15,21) -158.8667 -DE/DX = 0.0 ! ! D253 D(20,14,15,10) -170.1764 -DE/DX = 0.0 ! ! D254 D(20,14,15,21) -4.6352 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.035855 -0.000049 0.407667 2 6 0 -0.413707 -0.698975 -1.113288 3 6 0 -0.413757 0.699006 -1.113271 4 1 0 -0.126705 -1.339596 -1.934215 5 1 0 -0.126749 1.339672 -1.934160 6 6 0 -1.486180 -1.138625 -0.193961 7 6 0 -1.486256 1.138576 -0.193949 8 8 0 -1.876936 2.242597 0.077269 9 8 0 -1.876774 -2.242676 0.077243 10 6 0 2.333124 -0.701567 -0.701160 11 6 0 1.410450 -1.367193 0.099930 12 6 0 1.034516 -0.779258 1.444084 13 6 0 1.034402 0.779090 1.444189 14 6 0 1.410316 1.367263 0.100133 15 6 0 2.333056 0.701843 -0.701055 16 1 0 2.870636 -1.239566 -1.478796 17 1 0 1.284501 -2.442297 -0.004292 18 1 0 0.079607 -1.183299 1.791486 19 1 0 0.079417 1.182930 1.791616 20 1 0 1.284253 2.442371 -0.003939 21 1 0 2.870522 1.240010 -1.478607 22 1 0 1.782533 1.140560 2.161878 23 1 0 1.782732 -1.140719 2.161690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.330915 0.000000 3 C 2.330908 1.397981 0.000000 4 H 3.305095 1.080133 2.216359 0.000000 5 H 3.305101 2.216361 1.080132 2.679268 0.000000 6 C 1.400162 1.479410 2.317781 2.217441 3.319383 7 C 1.400167 2.317788 1.479402 3.319374 2.217438 8 O 2.272417 3.494469 2.437407 4.465589 2.815009 9 O 2.272413 2.437405 3.494458 2.815006 4.465596 10 C 4.561754 2.777577 3.110755 2.824582 3.426065 11 C 3.720323 2.290407 3.011439 2.549775 3.718551 12 C 3.332942 2.940059 3.289806 3.615981 4.153424 13 C 3.332854 3.289739 2.940099 4.153386 3.616043 14 C 3.720244 3.011443 2.290450 3.718614 2.549839 15 C 4.561721 3.110777 2.777573 3.426161 2.824538 16 H 5.400815 3.348544 3.831306 3.033392 3.980470 17 H 4.142348 2.674501 3.739211 2.632880 4.474294 18 H 2.791096 2.985907 3.496297 3.734681 4.504265 19 H 2.790901 3.496170 2.985929 4.504158 3.734766 20 H 4.142216 3.739222 2.674542 4.474376 2.632988 21 H 5.400770 3.831355 3.348529 3.980617 3.033331 22 H 4.354117 4.351330 3.968030 5.155031 4.523553 23 H 4.354231 3.967992 4.351382 4.523488 5.155041 6 7 8 9 10 6 C 0.000000 7 C 2.277201 0.000000 8 O 3.414516 1.202103 0.000000 9 O 1.202100 3.414515 4.485273 0.000000 10 C 3.877545 4.269784 5.196023 4.550183 0.000000 11 C 2.920459 3.841373 4.882418 3.401886 1.391449 12 C 3.027581 3.565884 4.413201 3.533476 2.508882 13 C 3.565740 3.027613 3.533583 4.412999 2.912309 14 C 3.841309 2.920430 3.401876 4.882330 2.402853 15 C 4.269781 3.877504 4.550137 5.196019 1.403410 16 H 4.543439 5.127270 6.089847 5.095624 1.087695 17 H 3.067932 4.531635 5.652395 3.168621 2.148343 18 H 2.528969 3.432926 4.301554 2.808618 3.394656 19 H 3.432671 2.528985 2.808771 4.301225 3.852850 20 H 4.531549 3.067850 3.168536 5.652287 3.386826 21 H 5.127287 4.543363 5.095516 6.089876 2.159385 22 H 4.629163 4.029256 4.353366 5.402084 3.448705 23 H 4.029253 4.629309 5.402297 4.353299 2.948168 11 12 13 14 15 11 C 0.000000 12 C 1.514511 0.000000 13 C 2.560269 1.558348 0.000000 14 C 2.734456 2.560270 1.514512 0.000000 15 C 2.402850 2.912299 2.508892 1.391451 0.000000 16 H 2.154253 3.482305 3.998821 3.379513 2.159385 17 H 1.087462 2.219456 3.540901 3.813067 3.386822 18 H 2.160167 1.093521 2.209801 3.337189 3.852863 19 H 3.337151 2.209791 1.093521 2.160182 3.394664 20 H 3.813069 3.540908 2.219460 1.087465 2.148347 21 H 3.379511 3.998810 3.482315 2.154255 1.087695 22 H 3.267859 2.181848 1.097924 2.107304 2.948209 23 H 2.107306 1.097925 2.181851 3.267826 3.448652 16 17 18 19 20 16 H 0.000000 17 H 2.477206 0.000000 18 H 4.299739 2.502332 0.000000 19 H 4.935077 4.221349 2.366229 0.000000 20 H 4.271823 4.884668 4.221399 2.502367 0.000000 21 H 2.479576 4.271821 4.935093 4.299754 2.477210 22 H 4.483690 4.216301 2.904732 1.743414 2.575608 23 H 3.800848 2.575620 1.743416 2.904752 4.216274 21 22 23 21 H 0.000000 22 H 3.800887 0.000000 23 H 4.483628 2.281279 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 8 0 2.035855 0.000049 0.407667 2 6 0 0.413707 0.698975 -1.113288 3 6 0 0.413757 -0.699006 -1.113271 4 1 0 0.126705 1.339596 -1.934215 5 1 0 0.126749 -1.339672 -1.934160 6 6 0 1.486180 1.138625 -0.193961 7 6 0 1.486256 -1.138576 -0.193949 8 8 0 1.876936 -2.242597 0.077269 9 8 0 1.876774 2.242676 0.077243 10 6 0 -2.333124 0.701567 -0.701160 11 6 0 -1.410450 1.367193 0.099930 12 6 0 -1.034516 0.779258 1.444084 13 6 0 -1.034402 -0.779090 1.444189 14 6 0 -1.410316 -1.367263 0.100133 15 6 0 -2.333056 -0.701843 -0.701055 16 1 0 -2.870636 1.239566 -1.478796 17 1 0 -1.284501 2.442297 -0.004292 18 1 0 -0.079607 1.183299 1.791486 19 1 0 -0.079417 -1.182930 1.791616 20 1 0 -1.284253 -2.442371 -0.003939 21 1 0 -2.870522 -1.240010 -1.478607 22 1 0 -1.782533 -1.140560 2.161878 23 1 0 -1.782732 1.140719 2.161690 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959283 0.8577321 0.6606695 1\1\GINC-CX1-14-33-1\FTS\RB3LYP\6-31G(d)\C10H10O3\SCAN-USER-1\15-Mar-2 013\0\\# opt=(calcfc,ts) rb3lyp/6-31g(d) geom=connectivity\\Title Card Required\\0,1\O,-2.035855,-0.000049,0.407667\C,-0.413707,-0.698975,-1 .113288\C,-0.413757,0.699006,-1.113271\H,-0.126705,-1.339596,-1.934215 \H,-0.126749,1.339672,-1.93416\C,-1.48618,-1.138625,-0.193961\C,-1.486 256,1.138576,-0.193949\O,-1.876936,2.242597,0.077269\O,-1.876774,-2.24 2676,0.077243\C,2.333124,-0.701567,-0.70116\C,1.41045,-1.367193,0.0999 3\C,1.034516,-0.779258,1.444084\C,1.034402,0.77909,1.444189\C,1.410316 ,1.367263,0.100133\C,2.333056,0.701843,-0.701055\H,2.870636,-1.239566, -1.478796\H,1.284501,-2.442297,-0.004292\H,0.079607,-1.183299,1.791486 \H,0.079417,1.18293,1.791616\H,1.284253,2.442371,-0.003939\H,2.870522, 1.24001,-1.478607\H,1.782533,1.14056,2.161878\H,1.782732,-1.140719,2.1 6169\\Version=EM64L-G09RevC.01\State=1-A\HF=-612.6793109\RMSD=4.482e-0 9\RMSF=1.887e-05\Dipole=2.0870073,0.0000528,-0.6418607\Polar=0.,0.,0., 0.,0.,0.\Quadrupole=-3.1308239,-3.406043,6.5368669,0.0002029,1.3368546 ,0.0000439\PG=C01 [X(C10H10O3)]\\@ THERE ONCE WAS A GIRL NAMED IRENE, WHO LIVED ON DISTILLED KEROSENE, BUT SHE STARTED ABSORBIN' A NEW HYDROCARBON, AND SINCE THEN HAS NEVER BENZENE. Job cpu time: 0 days 0 hours 26 minutes 44.2 seconds. File lengths (MBytes): RWF= 140 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 13:08:23 2013.