Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/64958/Gau-32756.inp -scrdir=/home/scan-user-1/run/64958/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 32757. 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 30-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2851493.cx1b/rwf ----------------------------------------------------- # opt=(calcfc,ts,modredundant,noeigen) freq rhf/3-21g ----------------------------------------------------- 1/5=1,10=4,11=1,18=120,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=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; ------------ EXO UNFROZEN ------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.96344 -0.76179 1.43852 C 1.38561 -1.35852 0.14138 C 1.38287 1.36024 0.14412 C 0.96114 0.75995 1.43981 H -0.04901 -1.14881 1.73592 H 1.68332 -1.12995 2.22285 H -0.05289 1.14337 1.73641 H 1.67891 1.12896 2.22564 C -0.2987 -0.69873 -1.11073 H 0.09112 -1.35426 -1.89237 C -0.2998 0.69999 -1.10994 H 0.08904 1.35699 -1.89083 H 1.21431 2.44485 0.04217 H 1.21882 -2.44316 0.03686 C 2.29475 0.70623 -0.66527 H 2.8843 1.25445 -1.41427 C 2.2961 -0.70105 -0.66678 H 2.88658 -1.24653 -1.41706 C -1.42443 1.13861 -0.23752 C -1.42204 -1.14015 -0.23813 O -2.07319 -0.00159 0.27921 O -1.88337 2.21812 0.09831 O -1.87822 -2.22085 0.09772 The following ModRedundant input section has been read: B 3 11 D B 2 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4889 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5217 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.124 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1265 calculate D2E/DX2 analytically ! ! R5 R(1,9) 2.8453 calculate D2E/DX2 analytically ! ! R6 R(2,9) 2.2 calculate D2E/DX2 analytically ! ! R7 R(2,10) 2.4108 calculate D2E/DX2 analytically ! ! R8 R(2,14) 1.1024 calculate D2E/DX2 analytically ! ! R9 R(2,17) 1.3836 calculate D2E/DX2 analytically ! ! R10 R(2,20) 2.8416 calculate D2E/DX2 analytically ! ! R11 R(3,4) 1.489 calculate D2E/DX2 analytically ! ! R12 R(3,11) 2.2 calculate D2E/DX2 analytically ! ! R13 R(3,12) 2.4114 calculate D2E/DX2 analytically ! ! R14 R(3,13) 1.1024 calculate D2E/DX2 analytically ! ! R15 R(3,15) 1.3836 calculate D2E/DX2 analytically ! ! R16 R(3,19) 2.8418 calculate D2E/DX2 analytically ! ! R17 R(4,7) 1.1239 calculate D2E/DX2 analytically ! ! R18 R(4,8) 1.1265 calculate D2E/DX2 analytically ! ! R19 R(4,11) 2.8451 calculate D2E/DX2 analytically ! ! R20 R(5,20) 2.4046 calculate D2E/DX2 analytically ! ! R21 R(5,21) 2.7451 calculate D2E/DX2 analytically ! ! R22 R(5,23) 2.6794 calculate D2E/DX2 analytically ! ! R23 R(7,19) 2.4037 calculate D2E/DX2 analytically ! ! R24 R(7,21) 2.7415 calculate D2E/DX2 analytically ! ! R25 R(7,22) 2.6812 calculate D2E/DX2 analytically ! ! R26 R(9,10) 1.0921 calculate D2E/DX2 analytically ! ! R27 R(9,11) 1.3987 calculate D2E/DX2 analytically ! ! R28 R(9,14) 2.5813 calculate D2E/DX2 analytically ! ! R29 R(9,17) 2.6325 calculate D2E/DX2 analytically ! ! R30 R(9,20) 1.4894 calculate D2E/DX2 analytically ! ! R31 R(10,17) 2.6059 calculate D2E/DX2 analytically ! ! R32 R(11,12) 1.0921 calculate D2E/DX2 analytically ! ! R33 R(11,13) 2.5816 calculate D2E/DX2 analytically ! ! R34 R(11,15) 2.6324 calculate D2E/DX2 analytically ! ! R35 R(11,19) 1.4894 calculate D2E/DX2 analytically ! ! R36 R(12,15) 2.6059 calculate D2E/DX2 analytically ! ! R37 R(15,16) 1.0996 calculate D2E/DX2 analytically ! ! R38 R(15,17) 1.4073 calculate D2E/DX2 analytically ! ! R39 R(17,18) 1.0996 calculate D2E/DX2 analytically ! ! R40 R(19,21) 1.4099 calculate D2E/DX2 analytically ! ! R41 R(19,22) 1.2201 calculate D2E/DX2 analytically ! ! R42 R(20,21) 1.4099 calculate D2E/DX2 analytically ! ! R43 R(20,23) 1.2202 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 113.6997 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 110.3601 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 107.1214 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.0447 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 109.0991 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 88.7351 calculate D2E/DX2 analytically ! ! A7 A(5,1,6) 106.194 calculate D2E/DX2 analytically ! ! A8 A(5,1,9) 81.0899 calculate D2E/DX2 analytically ! ! A9 A(6,1,9) 156.1415 calculate D2E/DX2 analytically ! ! A10 A(1,2,10) 125.5904 calculate D2E/DX2 analytically ! ! A11 A(1,2,14) 115.7241 calculate D2E/DX2 analytically ! ! A12 A(1,2,17) 120.3313 calculate D2E/DX2 analytically ! ! A13 A(1,2,20) 78.7785 calculate D2E/DX2 analytically ! ! A14 A(10,2,14) 80.8227 calculate D2E/DX2 analytically ! ! A15 A(10,2,20) 49.958 calculate D2E/DX2 analytically ! ! A16 A(14,2,17) 120.7797 calculate D2E/DX2 analytically ! ! A17 A(14,2,20) 85.035 calculate D2E/DX2 analytically ! ! A18 A(17,2,20) 122.3892 calculate D2E/DX2 analytically ! ! A19 A(4,3,12) 125.5788 calculate D2E/DX2 analytically ! ! A20 A(4,3,13) 115.7119 calculate D2E/DX2 analytically ! ! A21 A(4,3,15) 120.3413 calculate D2E/DX2 analytically ! ! A22 A(4,3,19) 78.7916 calculate D2E/DX2 analytically ! ! A23 A(12,3,13) 80.8649 calculate D2E/DX2 analytically ! ! A24 A(12,3,19) 49.9493 calculate D2E/DX2 analytically ! ! A25 A(13,3,15) 120.7805 calculate D2E/DX2 analytically ! ! A26 A(13,3,19) 85.024 calculate D2E/DX2 analytically ! ! A27 A(15,3,19) 122.387 calculate D2E/DX2 analytically ! ! A28 A(1,4,3) 113.7033 calculate D2E/DX2 analytically ! ! A29 A(1,4,7) 110.0432 calculate D2E/DX2 analytically ! ! A30 A(1,4,8) 109.0998 calculate D2E/DX2 analytically ! ! A31 A(1,4,11) 88.7874 calculate D2E/DX2 analytically ! ! A32 A(3,4,7) 110.3429 calculate D2E/DX2 analytically ! ! A33 A(3,4,8) 107.1284 calculate D2E/DX2 analytically ! ! A34 A(7,4,8) 106.2025 calculate D2E/DX2 analytically ! ! A35 A(7,4,11) 81.0153 calculate D2E/DX2 analytically ! ! A36 A(8,4,11) 156.1339 calculate D2E/DX2 analytically ! ! A37 A(1,5,20) 107.211 calculate D2E/DX2 analytically ! ! A38 A(1,5,21) 112.3283 calculate D2E/DX2 analytically ! ! A39 A(1,5,23) 126.2257 calculate D2E/DX2 analytically ! ! A40 A(21,5,23) 48.6498 calculate D2E/DX2 analytically ! ! A41 A(4,7,19) 107.3027 calculate D2E/DX2 analytically ! ! A42 A(4,7,21) 112.465 calculate D2E/DX2 analytically ! ! A43 A(4,7,22) 126.2605 calculate D2E/DX2 analytically ! ! A44 A(21,7,22) 48.6678 calculate D2E/DX2 analytically ! ! A45 A(1,9,10) 118.0097 calculate D2E/DX2 analytically ! ! A46 A(1,9,11) 91.261 calculate D2E/DX2 analytically ! ! A47 A(1,9,14) 47.6162 calculate D2E/DX2 analytically ! ! A48 A(1,9,17) 53.96 calculate D2E/DX2 analytically ! ! A49 A(1,9,20) 78.6425 calculate D2E/DX2 analytically ! ! A50 A(2,9,11) 107.4689 calculate D2E/DX2 analytically ! ! A51 A(10,9,11) 126.9372 calculate D2E/DX2 analytically ! ! A52 A(10,9,14) 72.7041 calculate D2E/DX2 analytically ! ! A53 A(10,9,20) 120.7088 calculate D2E/DX2 analytically ! ! A54 A(11,9,14) 132.5335 calculate D2E/DX2 analytically ! ! A55 A(11,9,17) 90.0895 calculate D2E/DX2 analytically ! ! A56 A(11,9,20) 107.1847 calculate D2E/DX2 analytically ! ! A57 A(14,9,17) 49.0766 calculate D2E/DX2 analytically ! ! A58 A(14,9,20) 89.0055 calculate D2E/DX2 analytically ! ! A59 A(17,9,20) 130.1189 calculate D2E/DX2 analytically ! ! A60 A(3,11,9) 107.4476 calculate D2E/DX2 analytically ! ! A61 A(4,11,9) 91.2165 calculate D2E/DX2 analytically ! ! A62 A(4,11,12) 118.0554 calculate D2E/DX2 analytically ! ! A63 A(4,11,13) 47.6132 calculate D2E/DX2 analytically ! ! A64 A(4,11,15) 53.9664 calculate D2E/DX2 analytically ! ! A65 A(4,11,19) 78.6678 calculate D2E/DX2 analytically ! ! A66 A(9,11,12) 126.9362 calculate D2E/DX2 analytically ! ! A67 A(9,11,13) 132.5073 calculate D2E/DX2 analytically ! ! A68 A(9,11,15) 90.0968 calculate D2E/DX2 analytically ! ! A69 A(9,11,19) 107.1827 calculate D2E/DX2 analytically ! ! A70 A(12,11,13) 72.7618 calculate D2E/DX2 analytically ! ! A71 A(12,11,19) 120.699 calculate D2E/DX2 analytically ! ! A72 A(13,11,15) 49.0749 calculate D2E/DX2 analytically ! ! A73 A(13,11,19) 88.9919 calculate D2E/DX2 analytically ! ! A74 A(15,11,19) 130.1349 calculate D2E/DX2 analytically ! ! A75 A(3,15,16) 121.0747 calculate D2E/DX2 analytically ! ! A76 A(3,15,17) 118.291 calculate D2E/DX2 analytically ! ! A77 A(11,15,16) 114.4918 calculate D2E/DX2 analytically ! ! A78 A(11,15,17) 89.908 calculate D2E/DX2 analytically ! ! A79 A(12,15,16) 90.5135 calculate D2E/DX2 analytically ! ! A80 A(12,15,17) 104.4795 calculate D2E/DX2 analytically ! ! A81 A(16,15,17) 119.8227 calculate D2E/DX2 analytically ! ! A82 A(2,17,15) 118.2893 calculate D2E/DX2 analytically ! ! A83 A(2,17,18) 121.0763 calculate D2E/DX2 analytically ! ! A84 A(9,17,15) 89.9057 calculate D2E/DX2 analytically ! ! A85 A(9,17,18) 114.4984 calculate D2E/DX2 analytically ! ! A86 A(10,17,15) 104.4987 calculate D2E/DX2 analytically ! ! A87 A(10,17,18) 90.5228 calculate D2E/DX2 analytically ! ! A88 A(15,17,18) 119.8229 calculate D2E/DX2 analytically ! ! A89 A(3,19,7) 47.6136 calculate D2E/DX2 analytically ! ! A90 A(3,19,21) 117.9304 calculate D2E/DX2 analytically ! ! A91 A(3,19,22) 105.4025 calculate D2E/DX2 analytically ! ! A92 A(7,19,11) 92.9095 calculate D2E/DX2 analytically ! ! A93 A(11,19,21) 108.9024 calculate D2E/DX2 analytically ! ! A94 A(11,19,22) 134.8932 calculate D2E/DX2 analytically ! ! A95 A(21,19,22) 116.202 calculate D2E/DX2 analytically ! ! A96 A(2,20,5) 47.6159 calculate D2E/DX2 analytically ! ! A97 A(2,20,21) 117.9933 calculate D2E/DX2 analytically ! ! A98 A(2,20,23) 105.3417 calculate D2E/DX2 analytically ! ! A99 A(5,20,9) 92.9452 calculate D2E/DX2 analytically ! ! A100 A(9,20,21) 108.9036 calculate D2E/DX2 analytically ! ! A101 A(9,20,23) 134.8905 calculate D2E/DX2 analytically ! ! A102 A(21,20,23) 116.2038 calculate D2E/DX2 analytically ! ! A103 A(5,21,7) 49.3889 calculate D2E/DX2 analytically ! ! A104 A(5,21,19) 101.1369 calculate D2E/DX2 analytically ! ! A105 A(7,21,20) 101.0664 calculate D2E/DX2 analytically ! ! A106 A(19,21,20) 107.8217 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,10) -71.5387 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -168.8407 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 31.1075 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,20) -89.9994 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,10) 52.6672 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,14) -44.6348 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,17) 155.3134 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,20) 34.2066 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,10) 167.8552 calculate D2E/DX2 analytically ! ! D10 D(6,1,2,14) 70.5531 calculate D2E/DX2 analytically ! ! D11 D(6,1,2,17) -89.4986 calculate D2E/DX2 analytically ! ! D12 D(6,1,2,20) 149.3945 calculate D2E/DX2 analytically ! ! D13 D(2,1,4,3) -0.0603 calculate D2E/DX2 analytically ! ! D14 D(2,1,4,7) 124.2944 calculate D2E/DX2 analytically ! ! D15 D(2,1,4,8) -119.5599 calculate D2E/DX2 analytically ! ! D16 D(2,1,4,11) 44.3148 calculate D2E/DX2 analytically ! ! D17 D(5,1,4,3) -124.4364 calculate D2E/DX2 analytically ! ! D18 D(5,1,4,7) -0.0817 calculate D2E/DX2 analytically ! ! D19 D(5,1,4,8) 116.0641 calculate D2E/DX2 analytically ! ! D20 D(5,1,4,11) -80.0613 calculate D2E/DX2 analytically ! ! D21 D(6,1,4,3) 119.4275 calculate D2E/DX2 analytically ! ! D22 D(6,1,4,7) -116.2178 calculate D2E/DX2 analytically ! ! D23 D(6,1,4,8) -0.072 calculate D2E/DX2 analytically ! ! D24 D(6,1,4,11) 163.8026 calculate D2E/DX2 analytically ! ! D25 D(9,1,4,3) -44.3968 calculate D2E/DX2 analytically ! ! D26 D(9,1,4,7) 79.9579 calculate D2E/DX2 analytically ! ! D27 D(9,1,4,8) -163.8963 calculate D2E/DX2 analytically ! ! D28 D(9,1,4,11) -0.0217 calculate D2E/DX2 analytically ! ! D29 D(2,1,5,20) -43.0148 calculate D2E/DX2 analytically ! ! D30 D(2,1,5,21) -75.4467 calculate D2E/DX2 analytically ! ! D31 D(2,1,5,23) -21.2128 calculate D2E/DX2 analytically ! ! D32 D(4,1,5,20) 83.2681 calculate D2E/DX2 analytically ! ! D33 D(4,1,5,21) 50.8362 calculate D2E/DX2 analytically ! ! D34 D(4,1,5,23) 105.0701 calculate D2E/DX2 analytically ! ! D35 D(6,1,5,20) -158.7851 calculate D2E/DX2 analytically ! ! D36 D(6,1,5,21) 168.783 calculate D2E/DX2 analytically ! ! D37 D(6,1,5,23) -136.9831 calculate D2E/DX2 analytically ! ! D38 D(9,1,5,20) -2.0866 calculate D2E/DX2 analytically ! ! D39 D(9,1,5,21) -34.5185 calculate D2E/DX2 analytically ! ! D40 D(9,1,5,23) 19.7154 calculate D2E/DX2 analytically ! ! D41 D(4,1,9,10) 133.8758 calculate D2E/DX2 analytically ! ! D42 D(4,1,9,11) 0.0442 calculate D2E/DX2 analytically ! ! D43 D(4,1,9,14) 153.5976 calculate D2E/DX2 analytically ! ! D44 D(4,1,9,17) 89.2372 calculate D2E/DX2 analytically ! ! D45 D(4,1,9,20) -107.2337 calculate D2E/DX2 analytically ! ! D46 D(5,1,9,10) -115.6071 calculate D2E/DX2 analytically ! ! D47 D(5,1,9,11) 110.5613 calculate D2E/DX2 analytically ! ! D48 D(5,1,9,14) -95.8853 calculate D2E/DX2 analytically ! ! D49 D(5,1,9,17) -160.2457 calculate D2E/DX2 analytically ! ! D50 D(5,1,9,20) 3.2834 calculate D2E/DX2 analytically ! ! D51 D(6,1,9,10) -5.5198 calculate D2E/DX2 analytically ! ! D52 D(6,1,9,11) -139.3515 calculate D2E/DX2 analytically ! ! D53 D(6,1,9,14) 14.2019 calculate D2E/DX2 analytically ! ! D54 D(6,1,9,17) -50.1584 calculate D2E/DX2 analytically ! ! D55 D(6,1,9,20) 113.3707 calculate D2E/DX2 analytically ! ! D56 D(1,2,17,15) -32.4558 calculate D2E/DX2 analytically ! ! D57 D(1,2,17,18) 157.8798 calculate D2E/DX2 analytically ! ! D58 D(14,2,17,15) 168.5063 calculate D2E/DX2 analytically ! ! D59 D(14,2,17,18) -1.158 calculate D2E/DX2 analytically ! ! D60 D(20,2,17,15) 63.5223 calculate D2E/DX2 analytically ! ! D61 D(20,2,17,18) -106.142 calculate D2E/DX2 analytically ! ! D62 D(1,2,20,5) -19.4829 calculate D2E/DX2 analytically ! ! D63 D(1,2,20,21) 37.9583 calculate D2E/DX2 analytically ! ! D64 D(1,2,20,23) -93.6768 calculate D2E/DX2 analytically ! ! D65 D(10,2,20,5) -179.8281 calculate D2E/DX2 analytically ! ! D66 D(10,2,20,21) -122.387 calculate D2E/DX2 analytically ! ! D67 D(10,2,20,23) 105.9779 calculate D2E/DX2 analytically ! ! D68 D(14,2,20,5) 97.9946 calculate D2E/DX2 analytically ! ! D69 D(14,2,20,21) 155.4357 calculate D2E/DX2 analytically ! ! D70 D(14,2,20,23) 23.8006 calculate D2E/DX2 analytically ! ! D71 D(17,2,20,5) -138.4193 calculate D2E/DX2 analytically ! ! D72 D(17,2,20,21) -80.9781 calculate D2E/DX2 analytically ! ! D73 D(17,2,20,23) 147.3868 calculate D2E/DX2 analytically ! ! D74 D(12,3,4,1) 71.5935 calculate D2E/DX2 analytically ! ! D75 D(12,3,4,7) -52.5995 calculate D2E/DX2 analytically ! ! D76 D(12,3,4,8) -167.7925 calculate D2E/DX2 analytically ! ! D77 D(13,3,4,1) 168.9367 calculate D2E/DX2 analytically ! ! D78 D(13,3,4,7) 44.7437 calculate D2E/DX2 analytically ! ! D79 D(13,3,4,8) -70.4493 calculate D2E/DX2 analytically ! ! D80 D(15,3,4,1) -31.0155 calculate D2E/DX2 analytically ! ! D81 D(15,3,4,7) -155.2085 calculate D2E/DX2 analytically ! ! D82 D(15,3,4,8) 89.5984 calculate D2E/DX2 analytically ! ! D83 D(19,3,4,1) 90.0973 calculate D2E/DX2 analytically ! ! D84 D(19,3,4,7) -34.0956 calculate D2E/DX2 analytically ! ! D85 D(19,3,4,8) -149.2887 calculate D2E/DX2 analytically ! ! D86 D(4,3,15,16) -157.8977 calculate D2E/DX2 analytically ! ! D87 D(4,3,15,17) 32.4383 calculate D2E/DX2 analytically ! ! D88 D(13,3,15,16) 1.1335 calculate D2E/DX2 analytically ! ! D89 D(13,3,15,17) -168.5304 calculate D2E/DX2 analytically ! ! D90 D(19,3,15,16) 106.1008 calculate D2E/DX2 analytically ! ! D91 D(19,3,15,17) -63.5631 calculate D2E/DX2 analytically ! ! D92 D(4,3,19,7) 19.4359 calculate D2E/DX2 analytically ! ! D93 D(4,3,19,21) -37.8621 calculate D2E/DX2 analytically ! ! D94 D(4,3,19,22) 93.7758 calculate D2E/DX2 analytically ! ! D95 D(12,3,19,7) 179.7293 calculate D2E/DX2 analytically ! ! D96 D(12,3,19,21) 122.4314 calculate D2E/DX2 analytically ! ! D97 D(12,3,19,22) -105.9307 calculate D2E/DX2 analytically ! ! D98 D(13,3,19,7) -98.0293 calculate D2E/DX2 analytically ! ! D99 D(13,3,19,21) -155.3272 calculate D2E/DX2 analytically ! ! D100 D(13,3,19,22) -23.6893 calculate D2E/DX2 analytically ! ! D101 D(15,3,19,7) 138.392 calculate D2E/DX2 analytically ! ! D102 D(15,3,19,21) 81.0941 calculate D2E/DX2 analytically ! ! D103 D(15,3,19,22) -147.268 calculate D2E/DX2 analytically ! ! D104 D(1,4,7,19) -83.3575 calculate D2E/DX2 analytically ! ! D105 D(1,4,7,21) -50.8643 calculate D2E/DX2 analytically ! ! D106 D(1,4,7,22) -105.2028 calculate D2E/DX2 analytically ! ! D107 D(3,4,7,19) 42.9163 calculate D2E/DX2 analytically ! ! D108 D(3,4,7,21) 75.4096 calculate D2E/DX2 analytically ! ! D109 D(3,4,7,22) 21.071 calculate D2E/DX2 analytically ! ! D110 D(8,4,7,19) 158.6909 calculate D2E/DX2 analytically ! ! D111 D(8,4,7,21) -168.8158 calculate D2E/DX2 analytically ! ! D112 D(8,4,7,22) 136.8456 calculate D2E/DX2 analytically ! ! D113 D(11,4,7,19) 2.0257 calculate D2E/DX2 analytically ! ! D114 D(11,4,7,21) 34.519 calculate D2E/DX2 analytically ! ! D115 D(11,4,7,22) -19.8196 calculate D2E/DX2 analytically ! ! D116 D(1,4,11,9) 0.0442 calculate D2E/DX2 analytically ! ! D117 D(1,4,11,12) -133.7771 calculate D2E/DX2 analytically ! ! D118 D(1,4,11,13) -153.5453 calculate D2E/DX2 analytically ! ! D119 D(1,4,11,15) -89.1904 calculate D2E/DX2 analytically ! ! D120 D(1,4,11,19) 107.3281 calculate D2E/DX2 analytically ! ! D121 D(7,4,11,9) -110.4682 calculate D2E/DX2 analytically ! ! D122 D(7,4,11,12) 115.7105 calculate D2E/DX2 analytically ! ! D123 D(7,4,11,13) 95.9423 calculate D2E/DX2 analytically ! ! D124 D(7,4,11,15) 160.2971 calculate D2E/DX2 analytically ! ! D125 D(7,4,11,19) -3.1843 calculate D2E/DX2 analytically ! ! D126 D(8,4,11,9) 139.603 calculate D2E/DX2 analytically ! ! D127 D(8,4,11,12) 5.7817 calculate D2E/DX2 analytically ! ! D128 D(8,4,11,13) -13.9865 calculate D2E/DX2 analytically ! ! D129 D(8,4,11,15) 50.3684 calculate D2E/DX2 analytically ! ! D130 D(8,4,11,19) -113.1131 calculate D2E/DX2 analytically ! ! D131 D(1,5,20,2) 26.981 calculate D2E/DX2 analytically ! ! D132 D(1,5,20,9) 3.9457 calculate D2E/DX2 analytically ! ! D133 D(1,5,21,7) -53.2979 calculate D2E/DX2 analytically ! ! D134 D(1,5,21,19) -17.9776 calculate D2E/DX2 analytically ! ! D135 D(23,5,21,7) -172.6118 calculate D2E/DX2 analytically ! ! D136 D(23,5,21,19) -137.2914 calculate D2E/DX2 analytically ! ! D137 D(4,7,19,3) -26.9303 calculate D2E/DX2 analytically ! ! D138 D(4,7,19,11) -3.8292 calculate D2E/DX2 analytically ! ! D139 D(4,7,21,5) 53.3178 calculate D2E/DX2 analytically ! ! D140 D(4,7,21,20) 18.0455 calculate D2E/DX2 analytically ! ! D141 D(22,7,21,5) 172.5713 calculate D2E/DX2 analytically ! ! D142 D(22,7,21,20) 137.2989 calculate D2E/DX2 analytically ! ! D143 D(17,9,10,2) 30.1583 calculate D2E/DX2 analytically ! ! D144 D(1,9,11,3) 26.9812 calculate D2E/DX2 analytically ! ! D145 D(1,9,11,4) -0.0236 calculate D2E/DX2 analytically ! ! D146 D(1,9,11,12) 127.1703 calculate D2E/DX2 analytically ! ! D147 D(1,9,11,13) 26.4417 calculate D2E/DX2 analytically ! ! D148 D(1,9,11,15) 53.9359 calculate D2E/DX2 analytically ! ! D149 D(1,9,11,19) -78.5359 calculate D2E/DX2 analytically ! ! D150 D(2,9,11,3) -0.0363 calculate D2E/DX2 analytically ! ! D151 D(2,9,11,4) -27.0412 calculate D2E/DX2 analytically ! ! D152 D(2,9,11,12) 100.1528 calculate D2E/DX2 analytically ! ! D153 D(2,9,11,13) -0.5759 calculate D2E/DX2 analytically ! ! D154 D(2,9,11,15) 26.9183 calculate D2E/DX2 analytically ! ! D155 D(2,9,11,19) -105.5535 calculate D2E/DX2 analytically ! ! D156 D(10,9,11,3) -100.1927 calculate D2E/DX2 analytically ! ! D157 D(10,9,11,4) -127.1975 calculate D2E/DX2 analytically ! ! D158 D(10,9,11,12) -0.0036 calculate D2E/DX2 analytically ! ! D159 D(10,9,11,13) -100.7322 calculate D2E/DX2 analytically ! ! D160 D(10,9,11,15) -73.238 calculate D2E/DX2 analytically ! ! D161 D(10,9,11,19) 154.2902 calculate D2E/DX2 analytically ! ! D162 D(14,9,11,3) 0.4664 calculate D2E/DX2 analytically ! ! D163 D(14,9,11,4) -26.5385 calculate D2E/DX2 analytically ! ! D164 D(14,9,11,12) 100.6555 calculate D2E/DX2 analytically ! ! D165 D(14,9,11,13) -0.0731 calculate D2E/DX2 analytically ! ! D166 D(14,9,11,15) 27.421 calculate D2E/DX2 analytically ! ! D167 D(14,9,11,19) -105.0507 calculate D2E/DX2 analytically ! ! D168 D(17,9,11,3) -26.971 calculate D2E/DX2 analytically ! ! D169 D(17,9,11,4) -53.9759 calculate D2E/DX2 analytically ! ! D170 D(17,9,11,12) 73.2181 calculate D2E/DX2 analytically ! ! D171 D(17,9,11,13) -27.5106 calculate D2E/DX2 analytically ! ! D172 D(17,9,11,15) -0.0164 calculate D2E/DX2 analytically ! ! D173 D(17,9,11,19) -132.4882 calculate D2E/DX2 analytically ! ! D174 D(20,9,11,3) 105.4809 calculate D2E/DX2 analytically ! ! D175 D(20,9,11,4) 78.476 calculate D2E/DX2 analytically ! ! D176 D(20,9,11,12) -154.3301 calculate D2E/DX2 analytically ! ! D177 D(20,9,11,13) 104.9413 calculate D2E/DX2 analytically ! ! D178 D(20,9,11,15) 132.4355 calculate D2E/DX2 analytically ! ! D179 D(20,9,11,19) -0.0363 calculate D2E/DX2 analytically ! ! D180 D(1,9,17,15) -91.4638 calculate D2E/DX2 analytically ! ! D181 D(1,9,17,18) 145.4587 calculate D2E/DX2 analytically ! ! D182 D(11,9,17,15) 0.0306 calculate D2E/DX2 analytically ! ! D183 D(11,9,17,18) -123.0469 calculate D2E/DX2 analytically ! ! D184 D(14,9,17,15) -153.2659 calculate D2E/DX2 analytically ! ! D185 D(14,9,17,18) 83.6566 calculate D2E/DX2 analytically ! ! D186 D(20,9,17,15) -112.7794 calculate D2E/DX2 analytically ! ! D187 D(20,9,17,18) 124.143 calculate D2E/DX2 analytically ! ! D188 D(1,9,20,5) -1.5176 calculate D2E/DX2 analytically ! ! D189 D(1,9,20,21) 87.3933 calculate D2E/DX2 analytically ! ! D190 D(1,9,20,23) -93.1851 calculate D2E/DX2 analytically ! ! D191 D(10,9,20,5) 114.4472 calculate D2E/DX2 analytically ! ! D192 D(10,9,20,21) -156.6419 calculate D2E/DX2 analytically ! ! D193 D(10,9,20,23) 22.7797 calculate D2E/DX2 analytically ! ! D194 D(11,9,20,5) -89.3041 calculate D2E/DX2 analytically ! ! D195 D(11,9,20,21) -0.3932 calculate D2E/DX2 analytically ! ! D196 D(11,9,20,23) 179.0284 calculate D2E/DX2 analytically ! ! D197 D(14,9,20,5) 45.3117 calculate D2E/DX2 analytically ! ! D198 D(14,9,20,21) 134.2226 calculate D2E/DX2 analytically ! ! D199 D(14,9,20,23) -46.3558 calculate D2E/DX2 analytically ! ! D200 D(17,9,20,5) 15.9283 calculate D2E/DX2 analytically ! ! D201 D(17,9,20,21) 104.8391 calculate D2E/DX2 analytically ! ! D202 D(17,9,20,23) -75.7393 calculate D2E/DX2 analytically ! ! D203 D(15,11,12,3) -30.1466 calculate D2E/DX2 analytically ! ! D204 D(4,11,15,16) -145.4588 calculate D2E/DX2 analytically ! ! D205 D(4,11,15,17) 91.4646 calculate D2E/DX2 analytically ! ! D206 D(9,11,15,16) 123.1072 calculate D2E/DX2 analytically ! ! D207 D(9,11,15,17) 0.0307 calculate D2E/DX2 analytically ! ! D208 D(13,11,15,16) -83.6641 calculate D2E/DX2 analytically ! ! D209 D(13,11,15,17) 153.2593 calculate D2E/DX2 analytically ! ! D210 D(19,11,15,16) -124.073 calculate D2E/DX2 analytically ! ! D211 D(19,11,15,17) 112.8504 calculate D2E/DX2 analytically ! ! D212 D(4,11,19,7) 1.472 calculate D2E/DX2 analytically ! ! D213 D(4,11,19,21) -87.2929 calculate D2E/DX2 analytically ! ! D214 D(4,11,19,22) 93.3073 calculate D2E/DX2 analytically ! ! D215 D(9,11,19,7) 89.2194 calculate D2E/DX2 analytically ! ! D216 D(9,11,19,21) 0.4545 calculate D2E/DX2 analytically ! ! D217 D(9,11,19,22) -178.9454 calculate D2E/DX2 analytically ! ! D218 D(12,11,19,7) -114.5596 calculate D2E/DX2 analytically ! ! D219 D(12,11,19,21) 156.6755 calculate D2E/DX2 analytically ! ! D220 D(12,11,19,22) -22.7243 calculate D2E/DX2 analytically ! ! D221 D(13,11,19,7) -45.3618 calculate D2E/DX2 analytically ! ! D222 D(13,11,19,21) -134.1267 calculate D2E/DX2 analytically ! ! D223 D(13,11,19,22) 46.4734 calculate D2E/DX2 analytically ! ! D224 D(15,11,19,7) -16.0302 calculate D2E/DX2 analytically ! ! D225 D(15,11,19,21) -104.7951 calculate D2E/DX2 analytically ! ! D226 D(15,11,19,22) 75.8051 calculate D2E/DX2 analytically ! ! D227 D(3,15,17,2) -0.0103 calculate D2E/DX2 analytically ! ! D228 D(3,15,17,9) 51.2962 calculate D2E/DX2 analytically ! ! D229 D(3,15,17,10) 70.6329 calculate D2E/DX2 analytically ! ! D230 D(3,15,17,18) 169.7875 calculate D2E/DX2 analytically ! ! D231 D(11,15,17,2) -51.3229 calculate D2E/DX2 analytically ! ! D232 D(11,15,17,9) -0.0163 calculate D2E/DX2 analytically ! ! D233 D(11,15,17,10) 19.3204 calculate D2E/DX2 analytically ! ! D234 D(11,15,17,18) 118.475 calculate D2E/DX2 analytically ! ! D235 D(12,15,17,2) -70.6763 calculate D2E/DX2 analytically ! ! D236 D(12,15,17,9) -19.3697 calculate D2E/DX2 analytically ! ! D237 D(12,15,17,10) -0.0331 calculate D2E/DX2 analytically ! ! D238 D(12,15,17,18) 99.1215 calculate D2E/DX2 analytically ! ! D239 D(16,15,17,2) -169.8076 calculate D2E/DX2 analytically ! ! D240 D(16,15,17,9) -118.5011 calculate D2E/DX2 analytically ! ! D241 D(16,15,17,10) -99.1644 calculate D2E/DX2 analytically ! ! D242 D(16,15,17,18) -0.0098 calculate D2E/DX2 analytically ! ! D243 D(3,19,21,5) 8.3976 calculate D2E/DX2 analytically ! ! D244 D(3,19,21,20) -54.5934 calculate D2E/DX2 analytically ! ! D245 D(11,19,21,5) 62.2923 calculate D2E/DX2 analytically ! ! D246 D(11,19,21,20) -0.6987 calculate D2E/DX2 analytically ! ! D247 D(22,19,21,5) -118.1815 calculate D2E/DX2 analytically ! ! D248 D(22,19,21,20) 178.8275 calculate D2E/DX2 analytically ! ! D249 D(2,20,21,7) -8.4809 calculate D2E/DX2 analytically ! ! D250 D(2,20,21,19) 54.5807 calculate D2E/DX2 analytically ! ! D251 D(9,20,21,7) -62.3855 calculate D2E/DX2 analytically ! ! D252 D(9,20,21,19) 0.6762 calculate D2E/DX2 analytically ! ! D253 D(23,20,21,7) 118.0712 calculate D2E/DX2 analytically ! ! D254 D(23,20,21,19) -178.8671 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.963442 -0.761790 1.438524 2 6 0 1.385612 -1.358523 0.141378 3 6 0 1.382871 1.360243 0.144122 4 6 0 0.961144 0.759948 1.439809 5 1 0 -0.049010 -1.148812 1.735919 6 1 0 1.683324 -1.129950 2.222846 7 1 0 -0.052889 1.143375 1.736407 8 1 0 1.678914 1.128961 2.225641 9 6 0 -0.298701 -0.698733 -1.110732 10 1 0 0.091124 -1.354259 -1.892368 11 6 0 -0.299804 0.699985 -1.109944 12 1 0 0.089038 1.356987 -1.890826 13 1 0 1.214309 2.444855 0.042166 14 1 0 1.218817 -2.443164 0.036861 15 6 0 2.294751 0.706229 -0.665269 16 1 0 2.884304 1.254454 -1.414270 17 6 0 2.296104 -0.701049 -0.666784 18 1 0 2.886575 -1.246526 -1.417056 19 6 0 -1.424434 1.138605 -0.237520 20 6 0 -1.422039 -1.140146 -0.238125 21 8 0 -2.073188 -0.001594 0.279208 22 8 0 -1.883367 2.218124 0.098314 23 8 0 -1.878218 -2.220846 0.097718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488928 0.000000 3 C 2.520797 2.718769 0.000000 4 C 1.521740 2.520717 1.488963 0.000000 5 H 1.123961 2.155152 3.298402 2.179784 0.000000 6 H 1.126469 2.115038 3.257672 2.169426 1.799565 7 H 2.179751 3.297407 2.154950 1.123944 2.292190 8 H 2.169422 3.258490 2.115149 1.126453 2.900655 9 C 2.845292 2.200003 2.939681 3.196907 2.892808 10 H 3.493823 2.410776 3.631036 4.041065 3.636799 11 C 3.198010 2.940050 2.200004 2.845141 3.402923 12 H 4.042075 3.631109 2.411437 3.494303 4.410371 13 H 3.506468 3.808526 1.102357 2.203726 4.168838 14 H 2.203837 1.102357 3.808454 3.506364 2.483854 15 C 2.890226 2.395916 1.383609 2.492538 3.834070 16 H 3.986651 3.390246 2.166583 3.476902 4.929879 17 C 2.492388 1.383616 2.395932 2.890391 3.387186 18 H 3.476744 2.166599 3.390229 3.986841 4.309113 19 C 3.481749 3.778303 2.841783 2.940713 3.319417 20 C 2.940208 2.841587 3.776980 3.479279 2.404607 21 O 3.338119 3.718004 3.717149 3.336782 2.745071 22 O 4.333632 4.845666 3.377331 3.466572 4.169277 23 O 3.464338 3.376106 4.843661 4.329933 2.679358 6 7 8 9 10 6 H 0.000000 7 H 2.901562 0.000000 8 H 2.258917 1.799638 0.000000 9 C 3.902193 3.399998 4.287518 0.000000 10 H 4.418189 4.407598 5.064134 1.092077 0.000000 11 C 4.288234 2.891242 3.901984 1.398719 2.232695 12 H 5.064474 3.636289 4.418711 2.232684 2.711247 13 H 4.213617 2.483967 2.591331 3.674305 4.408767 14 H 2.592070 4.167608 4.214561 2.581253 2.485826 15 C 3.476579 3.386821 2.985854 2.983010 3.256893 16 H 4.511801 4.308852 3.836362 3.746812 3.851729 17 C 2.984864 3.833405 3.477928 2.632510 2.605893 18 H 3.835399 4.929138 4.513383 3.246521 2.837618 19 C 4.567045 2.403653 3.962073 2.324992 3.354073 20 C 3.962292 3.314788 4.564526 1.489354 2.252115 21 O 4.377477 2.741532 4.375503 2.359394 3.351072 22 O 5.333340 2.681246 4.289713 3.532848 4.541293 23 O 4.288450 4.163546 5.329395 2.504407 2.930823 11 12 13 14 15 11 C 0.000000 12 H 1.092074 0.000000 13 H 2.581563 2.487197 0.000000 14 H 3.674338 4.408347 4.888024 0.000000 15 C 2.632393 2.605887 2.165789 3.401367 0.000000 16 H 3.246321 2.837451 2.515382 4.307204 1.099603 17 C 2.982957 3.256522 3.401411 2.165786 1.407279 18 H 3.746497 3.850838 4.307214 2.515399 2.174555 19 C 1.489397 2.252046 2.957613 4.459947 3.768588 20 C 2.324986 3.354169 4.458825 2.957633 4.172059 21 O 2.359417 3.351122 4.104746 4.105763 4.524593 22 O 2.504457 2.930634 3.106470 5.599547 4.508387 23 O 3.532859 4.541508 5.597819 3.105600 5.153988 16 17 18 19 20 16 H 0.000000 17 C 2.174559 0.000000 18 H 2.500982 1.099595 0.000000 19 C 4.468040 4.172649 5.066059 0.000000 20 C 5.065769 3.768440 4.468261 2.278753 0.000000 21 O 5.387231 4.524915 5.387618 1.409945 1.409939 22 O 5.093845 5.155087 6.087076 1.220149 3.406463 23 O 6.086496 4.507684 5.093829 3.406497 1.220165 21 22 23 21 O 0.000000 22 O 2.235152 0.000000 23 O 2.235180 4.438973 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 -0.963442 0.761790 1.438524 2 6 0 -1.385612 1.358523 0.141378 3 6 0 -1.382871 -1.360243 0.144122 4 6 0 -0.961144 -0.759948 1.439809 5 1 0 0.049010 1.148812 1.735919 6 1 0 -1.683324 1.129950 2.222846 7 1 0 0.052889 -1.143375 1.736407 8 1 0 -1.678914 -1.128961 2.225641 9 6 0 0.298701 0.698733 -1.110732 10 1 0 -0.091124 1.354259 -1.892368 11 6 0 0.299804 -0.699985 -1.109944 12 1 0 -0.089038 -1.356987 -1.890826 13 1 0 -1.214309 -2.444855 0.042166 14 1 0 -1.218817 2.443164 0.036861 15 6 0 -2.294751 -0.706229 -0.665269 16 1 0 -2.884304 -1.254454 -1.414270 17 6 0 -2.296104 0.701049 -0.666784 18 1 0 -2.886575 1.246526 -1.417056 19 6 0 1.424434 -1.138605 -0.237520 20 6 0 1.422039 1.140146 -0.238125 21 8 0 2.073188 0.001594 0.279208 22 8 0 1.883367 -2.218124 0.098314 23 8 0 1.878218 2.220846 0.097718 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2167386 0.8824303 0.6767243 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 820.7489156304 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.581740837 A.U. after 15 cycles Convg = 0.9262D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=45485920. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 66 vectors produced by pass 0 Test12= 5.87D-11 1.39D-07 XBig12= 1.24D-01 9.57D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.87D-11 1.39D-07 XBig12= 1.62D-02 3.30D-02. 66 vectors produced by pass 2 Test12= 5.87D-11 1.39D-07 XBig12= 1.55D-04 1.75D-03. 66 vectors produced by pass 3 Test12= 5.87D-11 1.39D-07 XBig12= 1.53D-06 1.27D-04. 66 vectors produced by pass 4 Test12= 5.87D-11 1.39D-07 XBig12= 1.09D-08 1.30D-05. 29 vectors produced by pass 5 Test12= 5.87D-11 1.39D-07 XBig12= 6.82D-11 1.02D-06. Inverted reduced A of dimension 359 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52077 -20.46892 -20.46840 -11.35443 -11.35348 Alpha occ. eigenvalues -- -11.23582 -11.23498 -11.23434 -11.23400 -11.20732 Alpha occ. eigenvalues -- -11.20690 -11.20413 -11.20368 -1.49266 -1.41669 Alpha occ. eigenvalues -- -1.36244 -1.18939 -1.11406 -1.05356 -1.04933 Alpha occ. eigenvalues -- -0.93549 -0.87385 -0.85065 -0.82352 -0.79133 Alpha occ. eigenvalues -- -0.73232 -0.69842 -0.68735 -0.68505 -0.64637 Alpha occ. eigenvalues -- -0.63372 -0.62428 -0.61846 -0.60990 -0.60841 Alpha occ. eigenvalues -- -0.58236 -0.57098 -0.56178 -0.51945 -0.51106 Alpha occ. eigenvalues -- -0.49828 -0.48732 -0.47113 -0.44947 -0.43327 Alpha occ. eigenvalues -- -0.35146 -0.32634 Alpha virt. eigenvalues -- 0.05468 0.08636 0.20241 0.20919 0.22699 Alpha virt. eigenvalues -- 0.26222 0.26891 0.27057 0.29007 0.30056 Alpha virt. eigenvalues -- 0.32508 0.33125 0.34369 0.34927 0.37310 Alpha virt. eigenvalues -- 0.37735 0.39993 0.40731 0.41546 0.44890 Alpha virt. eigenvalues -- 0.47869 0.48437 0.54255 0.56473 0.64547 Alpha virt. eigenvalues -- 0.66143 0.69564 0.72074 0.84993 0.87425 Alpha virt. eigenvalues -- 0.89797 0.91321 0.93668 0.93751 0.98025 Alpha virt. eigenvalues -- 0.98319 0.99235 0.99878 1.03380 1.03621 Alpha virt. eigenvalues -- 1.05523 1.08191 1.08299 1.09977 1.11096 Alpha virt. eigenvalues -- 1.12284 1.15498 1.18451 1.21181 1.22807 Alpha virt. eigenvalues -- 1.25171 1.25223 1.26695 1.27776 1.28048 Alpha virt. eigenvalues -- 1.29377 1.32065 1.33147 1.34837 1.35412 Alpha virt. eigenvalues -- 1.37486 1.38139 1.40580 1.50849 1.53522 Alpha virt. eigenvalues -- 1.60917 1.63030 1.72439 1.75759 1.76396 Alpha virt. eigenvalues -- 1.83093 1.89298 1.91675 1.94469 1.96365 Alpha virt. eigenvalues -- 1.96717 1.98255 2.01398 2.02650 2.08689 Alpha virt. eigenvalues -- 2.14257 2.14858 2.40553 2.45309 2.49759 Alpha virt. eigenvalues -- 2.66706 3.30030 3.58236 3.67479 3.95779 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.529646 0.246758 -0.069178 0.198440 0.383583 0.398256 2 C 0.246758 5.499827 -0.042623 -0.069197 -0.046830 -0.053327 3 C -0.069178 -0.042623 5.499742 0.246753 0.003698 0.003980 4 C 0.198440 -0.069197 0.246753 5.529563 -0.039004 -0.044769 5 H 0.383583 -0.046830 0.003698 -0.039004 0.467772 -0.022181 6 H 0.398256 -0.053327 0.003980 -0.044769 -0.022181 0.477867 7 H -0.039032 0.003697 -0.046891 0.383619 -0.005803 0.002016 8 H -0.044755 0.003983 -0.053288 0.398239 0.002009 -0.007294 9 C -0.021376 0.060347 -0.024148 -0.002871 -0.007030 0.001544 10 H 0.000355 -0.014866 0.000862 -0.000004 0.000087 -0.000005 11 C -0.002846 -0.024105 0.060402 -0.021431 0.000976 -0.000050 12 H -0.000005 0.000862 -0.014854 0.000356 -0.000010 0.000001 13 H 0.002455 -0.000005 0.393589 -0.033754 -0.000047 -0.000021 14 H -0.033733 0.393584 -0.000005 0.002455 -0.000867 -0.001347 15 C 0.011294 -0.103376 0.421413 -0.105346 -0.000370 0.000162 16 H 0.000008 0.002226 -0.033589 0.001713 0.000001 -0.000004 17 C -0.105405 0.421406 -0.103362 0.011299 0.004089 -0.001487 18 H 0.001712 -0.033586 0.002226 0.000008 -0.000025 -0.000019 19 C 0.002774 0.001151 -0.004564 -0.018250 -0.000171 0.000005 20 C -0.018325 -0.004565 0.001156 0.002777 0.003534 0.000034 21 O 0.000293 -0.000210 -0.000213 0.000288 0.000303 0.000007 22 O 0.000038 0.000000 -0.000378 -0.002378 -0.000009 0.000000 23 O -0.002401 -0.000375 0.000000 0.000038 0.003268 -0.000015 7 8 9 10 11 12 1 C -0.039032 -0.044755 -0.021376 0.000355 -0.002846 -0.000005 2 C 0.003697 0.003983 0.060347 -0.014866 -0.024105 0.000862 3 C -0.046891 -0.053288 -0.024148 0.000862 0.060402 -0.014854 4 C 0.383619 0.398239 -0.002871 -0.000004 -0.021431 0.000356 5 H -0.005803 0.002009 -0.007030 0.000087 0.000976 -0.000010 6 H 0.002016 -0.007294 0.001544 -0.000005 -0.000050 0.000001 7 H 0.467902 -0.022166 0.000987 -0.000010 -0.007063 0.000087 8 H -0.022166 0.477799 -0.000050 0.000001 0.001544 -0.000005 9 C 0.000987 -0.000050 6.000609 0.393910 0.191683 -0.021299 10 H -0.000010 0.000001 0.393910 0.375658 -0.021295 -0.000262 11 C -0.007063 0.001544 0.191683 -0.021295 6.000461 0.393899 12 H 0.000087 -0.000005 -0.021299 -0.000262 0.393899 0.375707 13 H -0.000865 -0.001353 0.000567 -0.000009 -0.012274 0.000249 14 H -0.000048 -0.000021 -0.012283 0.000249 0.000567 -0.000009 15 C 0.004088 -0.001468 -0.035866 0.000116 -0.040760 -0.008858 16 H -0.000025 -0.000019 0.000040 0.000004 0.000888 0.000147 17 C -0.000369 0.000156 -0.040769 -0.008864 -0.035873 0.000116 18 H 0.000001 -0.000004 0.000890 0.000147 0.000040 0.000004 19 C 0.003491 0.000032 -0.067154 0.002041 0.101822 -0.023763 20 C -0.000175 0.000005 0.101831 -0.023754 -0.067196 0.002041 21 O 0.000339 0.000007 -0.093632 0.001048 -0.093599 0.001048 22 O 0.003212 -0.000015 0.002767 -0.000002 -0.072387 -0.000758 23 O -0.000010 0.000000 -0.072401 -0.000759 0.002767 -0.000002 13 14 15 16 17 18 1 C 0.002455 -0.033733 0.011294 0.000008 -0.105405 0.001712 2 C -0.000005 0.393584 -0.103376 0.002226 0.421406 -0.033586 3 C 0.393589 -0.000005 0.421413 -0.033589 -0.103362 0.002226 4 C -0.033754 0.002455 -0.105346 0.001713 0.011299 0.000008 5 H -0.000047 -0.000867 -0.000370 0.000001 0.004089 -0.000025 6 H -0.000021 -0.001347 0.000162 -0.000004 -0.001487 -0.000019 7 H -0.000865 -0.000048 0.004088 -0.000025 -0.000369 0.000001 8 H -0.001353 -0.000021 -0.001468 -0.000019 0.000156 -0.000004 9 C 0.000567 -0.012283 -0.035866 0.000040 -0.040769 0.000890 10 H -0.000009 0.000249 0.000116 0.000004 -0.008864 0.000147 11 C -0.012274 0.000567 -0.040760 0.000888 -0.035873 0.000040 12 H 0.000249 -0.000009 -0.008858 0.000147 0.000116 0.000004 13 H 0.411552 0.000002 -0.032152 -0.001644 0.002770 -0.000026 14 H 0.000002 0.411526 0.002770 -0.000026 -0.032157 -0.001645 15 C -0.032152 0.002770 5.282815 0.399907 0.444408 -0.031763 16 H -0.001644 -0.000026 0.399907 0.418484 -0.031759 -0.001379 17 C 0.002770 -0.032157 0.444408 -0.031759 5.282866 0.399910 18 H -0.000026 -0.001645 -0.031763 -0.001379 0.399910 0.418483 19 C 0.001065 -0.000032 -0.000101 -0.000022 0.000479 0.000003 20 C -0.000032 0.001062 0.000480 0.000003 -0.000096 -0.000022 21 O 0.000021 0.000021 -0.000019 0.000000 -0.000019 0.000000 22 O 0.001307 0.000000 0.000013 0.000000 0.000002 0.000000 23 O 0.000000 0.001310 0.000002 0.000000 0.000013 0.000000 19 20 21 22 23 1 C 0.002774 -0.018325 0.000293 0.000038 -0.002401 2 C 0.001151 -0.004565 -0.000210 0.000000 -0.000375 3 C -0.004564 0.001156 -0.000213 -0.000378 0.000000 4 C -0.018250 0.002777 0.000288 -0.002378 0.000038 5 H -0.000171 0.003534 0.000303 -0.000009 0.003268 6 H 0.000005 0.000034 0.000007 0.000000 -0.000015 7 H 0.003491 -0.000175 0.000339 0.003212 -0.000010 8 H 0.000032 0.000005 0.000007 -0.000015 0.000000 9 C -0.067154 0.101831 -0.093632 0.002767 -0.072401 10 H 0.002041 -0.023754 0.001048 -0.000002 -0.000759 11 C 0.101822 -0.067196 -0.093599 -0.072387 0.002767 12 H -0.023763 0.002041 0.001048 -0.000758 -0.000002 13 H 0.001065 -0.000032 0.000021 0.001307 0.000000 14 H -0.000032 0.001062 0.000021 0.000000 0.001310 15 C -0.000101 0.000480 -0.000019 0.000013 0.000002 16 H -0.000022 0.000003 0.000000 0.000000 0.000000 17 C 0.000479 -0.000096 -0.000019 0.000002 0.000013 18 H 0.000003 -0.000022 0.000000 0.000000 0.000000 19 C 4.475035 -0.089003 0.196098 0.554337 -0.000881 20 C -0.089003 4.474917 0.196227 -0.000883 0.554240 21 O 0.196098 0.196227 8.581673 -0.052082 -0.052078 22 O 0.554337 -0.000883 -0.052082 8.155854 -0.000002 23 O -0.000881 0.554240 -0.052078 -0.000002 8.156021 Mulliken atomic charges: 1 1 C -0.438555 2 C -0.240776 3 C -0.240728 4 C -0.438543 5 H 0.253030 6 H 0.246649 7 H 0.253017 8 H 0.246662 9 C -0.356293 10 H 0.295351 11 C -0.356170 12 H 0.295307 13 H 0.268608 14 H 0.268626 15 C -0.207389 16 H 0.245049 17 C -0.207353 18 H 0.245047 19 C 0.865610 20 C 0.865743 21 O -0.685522 22 O -0.588635 23 O -0.588735 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.061123 2 C 0.027850 3 C 0.027880 4 C 0.061137 9 C -0.060942 11 C -0.060863 15 C 0.037660 17 C 0.037694 19 C 0.865610 20 C 0.865743 21 O -0.685522 22 O -0.588635 23 O -0.588735 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.980470 2 C -0.483594 3 C -0.483805 4 C -0.979211 5 H 0.362834 6 H 0.626205 7 H 0.362398 8 H 0.626255 9 C -0.507162 10 H 0.632870 11 C -0.507132 12 H 0.632880 13 H 0.569880 14 H 0.569853 15 C -0.766477 16 H 0.728936 17 C -0.766390 18 H 0.728959 19 C -0.169500 20 C -0.168374 21 O -0.451926 22 O 0.211912 23 O 0.211062 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008569 2 C 0.086258 3 C 0.086074 4 C 0.009442 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.125708 10 H 0.000000 11 C 0.125747 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.037541 16 H 0.000000 17 C -0.037430 18 H 0.000000 19 C -0.169500 20 C -0.168374 21 O -0.451926 22 O 0.211912 23 O 0.211062 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1866.6040 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.6389 Y= -0.0063 Z= -2.1751 Tot= 6.9862 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.5853 YY= -84.5565 ZZ= -70.3763 XY= 0.0024 XZ= -1.6797 YZ= -0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4126 YY= -3.3838 ZZ= 10.7964 XY= 0.0024 XZ= -1.6797 YZ= -0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.6266 YYY= -0.0881 ZZZ= 2.7268 XYY= -33.1155 XXY= 0.0648 XXZ= -14.7875 XZZ= -0.9616 YZZ= 0.0068 YYZ= -7.3854 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1274.1441 YYYY= -850.4576 ZZZZ= -410.6046 XXXY= 0.1426 XXXZ= 14.3857 YYYX= -0.0330 YYYZ= -0.0011 ZZZX= 8.5409 ZZZY= -0.0159 XXYY= -383.8595 XXZZ= -247.3719 YYZZ= -185.7768 XXYZ= 0.0348 YYXZ= 0.9171 ZZXY= -0.0068 N-N= 8.207489156304D+02 E-N=-3.058021989238D+03 KE= 6.037353489766D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 106.417 -0.024 123.614 7.584 -0.013 73.424 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013853309 -0.027605911 0.037412514 2 6 -0.006770010 -0.018065258 -0.024024366 3 6 -0.006779995 0.018111937 -0.023961585 4 6 -0.014005812 0.027507679 0.037392190 5 1 0.027409934 0.005925022 -0.004438346 6 1 -0.016856385 0.006622823 -0.017991486 7 1 0.027438960 -0.005844739 -0.004359433 8 1 -0.016823348 -0.006640944 -0.018020874 9 6 0.005552050 -0.008226859 -0.002400926 10 1 -0.015248373 0.014117928 0.012086497 11 6 0.005509606 0.008227801 -0.002386839 12 1 -0.015206817 -0.014154166 0.012071187 13 1 0.006878616 -0.018827990 0.001858549 14 1 0.006862865 0.018833395 0.001929123 15 6 0.017598023 -0.008164019 -0.002749665 16 1 -0.012471632 -0.009134728 0.011683664 17 6 0.017556572 0.008209231 -0.002736259 18 1 -0.012485478 0.009083872 0.011700455 19 6 -0.045533275 0.038326248 0.021335305 20 6 -0.045437933 -0.038436371 0.021360296 21 8 0.040350841 0.000041697 -0.020762179 22 8 0.033208116 -0.031102699 -0.022488390 23 8 0.033106783 0.031196050 -0.022509432 ------------------------------------------------------------------- Cartesian Forces: Max 0.045533275 RMS 0.020293667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038577787 RMS 0.005322509 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 --- -0.02495 0.00022 0.00086 0.00242 0.00243 Eigenvalues --- 0.00334 0.00411 0.00436 0.00814 0.00864 Eigenvalues --- 0.00887 0.00986 0.00996 0.01112 0.01265 Eigenvalues --- 0.01305 0.01395 0.01561 0.01684 0.01714 Eigenvalues --- 0.01897 0.02086 0.02098 0.02145 0.02287 Eigenvalues --- 0.02674 0.02960 0.03173 0.03482 0.03566 Eigenvalues --- 0.04118 0.04297 0.04494 0.05035 0.06344 Eigenvalues --- 0.06519 0.07080 0.07400 0.09230 0.09435 Eigenvalues --- 0.10332 0.11741 0.13271 0.16744 0.17188 Eigenvalues --- 0.19056 0.20251 0.20618 0.23271 0.23450 Eigenvalues --- 0.23592 0.25172 0.26610 0.26872 0.27629 Eigenvalues --- 0.28668 0.28839 0.31045 0.33929 0.34086 Eigenvalues --- 0.43432 0.65728 0.66914 Eigenvectors required to have negative eigenvalues: R12 R6 R33 R28 R10 1 0.31406 0.31403 0.21568 0.21562 0.18105 R16 R13 R7 R5 R19 1 0.18103 0.15040 0.15027 0.14896 0.14892 RFO step: Lambda0=7.340506418D-04 Lambda=-3.56519002D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.786 Iteration 1 RMS(Cart)= 0.01432405 RMS(Int)= 0.00038448 Iteration 2 RMS(Cart)= 0.00027797 RMS(Int)= 0.00017424 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00017424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81367 0.00535 0.00000 0.03114 0.03119 2.84485 R2 2.87567 0.01060 0.00000 0.04182 0.04218 2.91785 R3 2.12398 -0.02731 0.00000 -0.06656 -0.06650 2.05748 R4 2.12872 -0.02546 0.00000 -0.06222 -0.06222 2.06650 R5 5.37682 0.00338 0.00000 0.04254 0.04208 5.41890 R6 4.15740 0.00113 0.00000 0.05320 0.05309 4.21049 R7 4.55571 -0.00372 0.00000 0.02514 0.02545 4.58116 R8 2.08315 -0.01341 0.00000 -0.04040 -0.04046 2.04270 R9 2.61466 -0.00182 0.00000 -0.02091 -0.02117 2.59349 R10 5.36982 -0.00563 0.00000 0.01717 0.01725 5.38707 R11 2.81373 0.00535 0.00000 0.03114 0.03119 2.84492 R12 4.15741 0.00113 0.00000 0.05323 0.05312 4.21053 R13 4.55696 -0.00373 0.00000 0.02510 0.02541 4.58237 R14 2.08315 -0.01341 0.00000 -0.04040 -0.04045 2.04270 R15 2.61464 -0.00181 0.00000 -0.02089 -0.02115 2.59349 R16 5.37019 -0.00564 0.00000 0.01707 0.01715 5.38734 R17 2.12395 -0.02730 0.00000 -0.06656 -0.06650 2.05745 R18 2.12869 -0.02547 0.00000 -0.06221 -0.06221 2.06647 R19 5.37654 0.00337 0.00000 0.04250 0.04204 5.41858 R20 4.54405 0.00735 0.00000 0.02827 0.02788 4.57193 R21 5.18743 0.00058 0.00000 -0.00547 -0.00555 5.18188 R22 5.06325 -0.00653 0.00000 -0.00333 -0.00303 5.06022 R23 4.54225 0.00738 0.00000 0.02837 0.02797 4.57022 R24 5.18074 0.00061 0.00000 -0.00536 -0.00545 5.17530 R25 5.06682 -0.00656 0.00000 -0.00342 -0.00312 5.06370 R26 2.06373 -0.01668 0.00000 -0.04460 -0.04474 2.01899 R27 2.64320 -0.00549 0.00000 -0.03605 -0.03637 2.60682 R28 4.87786 -0.00469 0.00000 0.03041 0.03053 4.90839 R29 4.97472 0.00158 0.00000 0.04936 0.04935 5.02407 R30 2.81447 -0.00791 0.00000 -0.01372 -0.01369 2.80078 R31 4.92442 0.00240 0.00000 0.04773 0.04770 4.97213 R32 2.06372 -0.01667 0.00000 -0.04459 -0.04472 2.01900 R33 4.87845 -0.00470 0.00000 0.03034 0.03046 4.90890 R34 4.97450 0.00159 0.00000 0.04941 0.04939 5.02389 R35 2.81455 -0.00791 0.00000 -0.01376 -0.01373 2.80082 R36 4.92441 0.00240 0.00000 0.04770 0.04768 4.97209 R37 2.07795 -0.01920 0.00000 -0.03884 -0.03884 2.03911 R38 2.65937 -0.01388 0.00000 -0.01461 -0.01465 2.64472 R39 2.07793 -0.01919 0.00000 -0.03883 -0.03883 2.03910 R40 2.66441 -0.00713 0.00000 -0.01979 -0.01923 2.64518 R41 2.30575 -0.03855 0.00000 -0.04561 -0.04531 2.26044 R42 2.66440 -0.00714 0.00000 -0.01979 -0.01923 2.64517 R43 2.30578 -0.03858 0.00000 -0.04563 -0.04533 2.26045 A1 1.98443 -0.00336 0.00000 -0.01095 -0.01105 1.97338 A2 1.92615 0.00042 0.00000 0.00602 0.00599 1.93214 A3 1.86962 0.00033 0.00000 -0.00367 -0.00370 1.86592 A4 1.92064 0.00185 0.00000 0.01006 0.01003 1.93067 A5 1.90414 0.00104 0.00000 0.00158 0.00163 1.90577 A6 1.54872 -0.00148 0.00000 -0.00707 -0.00708 1.54164 A7 1.85344 -0.00010 0.00000 -0.00303 -0.00292 1.85052 A8 1.41529 -0.00004 0.00000 0.00112 0.00102 1.41631 A9 2.72518 -0.00013 0.00000 0.00381 0.00378 2.72896 A10 2.19197 -0.00425 0.00000 -0.02521 -0.02518 2.16678 A11 2.01977 -0.00184 0.00000 0.00023 0.00028 2.02005 A12 2.10018 0.00031 0.00000 0.00264 0.00272 2.10290 A13 1.37494 -0.00020 0.00000 -0.01010 -0.01013 1.36481 A14 1.41062 0.00288 0.00000 0.00708 0.00710 1.41772 A15 0.87193 -0.00411 0.00000 -0.01560 -0.01555 0.85638 A16 2.10800 0.00118 0.00000 -0.00247 -0.00260 2.10540 A17 1.48414 0.00072 0.00000 0.00603 0.00607 1.49021 A18 2.13609 -0.00030 0.00000 0.00273 0.00274 2.13884 A19 2.19176 -0.00426 0.00000 -0.02522 -0.02520 2.16657 A20 2.01955 -0.00183 0.00000 0.00028 0.00033 2.01988 A21 2.10035 0.00031 0.00000 0.00265 0.00274 2.10309 A22 1.37517 -0.00020 0.00000 -0.01013 -0.01016 1.36501 A23 1.41136 0.00287 0.00000 0.00700 0.00702 1.41838 A24 0.87178 -0.00411 0.00000 -0.01558 -0.01553 0.85625 A25 2.10802 0.00118 0.00000 -0.00250 -0.00263 2.10539 A26 1.48395 0.00071 0.00000 0.00599 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-0.01027 2.00926 D123 1.67451 0.00271 0.00000 0.01240 0.01254 1.68705 D124 2.79771 -0.00002 0.00000 -0.00866 -0.00859 2.78912 D125 -0.05558 0.00046 0.00000 -0.00071 -0.00070 -0.05628 D126 2.43653 -0.00172 0.00000 -0.00875 -0.00875 2.42778 D127 0.10091 -0.00112 0.00000 -0.00767 -0.00770 0.09321 D128 -0.24411 0.00313 0.00000 0.01499 0.01512 -0.22899 D129 0.87909 0.00040 0.00000 -0.00607 -0.00602 0.87308 D130 -1.97420 0.00088 0.00000 0.00187 0.00187 -1.97232 D131 0.47091 0.00228 0.00000 0.00984 0.00984 0.48075 D132 0.06886 -0.00055 0.00000 0.00107 0.00105 0.06991 D133 -0.93022 0.00191 0.00000 0.01052 0.01051 -0.91971 D134 -0.31377 -0.00149 0.00000 0.00479 0.00472 -0.30905 D135 -3.01264 0.00747 0.00000 0.02105 0.02109 -2.99156 D136 -2.39619 0.00407 0.00000 0.01532 0.01529 -2.38089 D137 -0.47002 -0.00227 0.00000 -0.00980 -0.00980 -0.47982 D138 -0.06683 0.00056 0.00000 -0.00098 -0.00096 -0.06780 D139 0.93057 -0.00192 0.00000 -0.01054 -0.01053 0.92004 D140 0.31495 0.00150 0.00000 -0.00467 -0.00459 0.31036 D141 3.01194 -0.00748 0.00000 -0.02115 -0.02119 2.99075 D142 2.39632 -0.00406 0.00000 -0.01528 -0.01526 2.38106 D143 0.52636 -0.00050 0.00000 -0.00950 -0.00945 0.51691 D144 0.47091 0.00176 0.00000 0.00707 0.00709 0.47800 D145 -0.00041 0.00000 0.00000 -0.00001 -0.00001 -0.00043 D146 2.21954 0.00256 0.00000 0.00344 0.00337 2.22291 D147 0.46149 0.00299 0.00000 0.01581 0.01561 0.47710 D148 0.94136 0.00022 0.00000 -0.00617 -0.00607 0.93529 D149 -1.37071 0.00128 0.00000 0.01191 0.01189 -1.35882 D150 -0.00063 0.00000 0.00000 -0.00001 -0.00001 -0.00064 D151 -0.47196 -0.00177 0.00000 -0.00709 -0.00711 -0.47906 D152 1.74800 0.00080 0.00000 -0.00364 -0.00373 1.74427 D153 -0.01005 0.00123 0.00000 0.00874 0.00851 -0.00154 D154 0.46981 -0.00155 0.00000 -0.01325 -0.01316 0.45665 D155 -1.84226 -0.00049 0.00000 0.00483 0.00480 -1.83746 D156 -1.74869 -0.00080 0.00000 0.00360 0.00369 -1.74500 D157 -2.22002 -0.00256 0.00000 -0.00348 -0.00341 -2.22343 D158 -0.00006 0.00000 0.00000 -0.00003 -0.00003 -0.00009 D159 -1.75811 0.00043 0.00000 0.01235 0.01221 -1.74590 D160 -1.27824 -0.00234 0.00000 -0.00964 -0.00946 -1.28771 D161 2.69287 -0.00128 0.00000 0.00844 0.00849 2.70136 D162 0.00814 -0.00122 0.00000 -0.00873 -0.00850 -0.00036 D163 -0.46318 -0.00299 0.00000 -0.01581 -0.01560 -0.47878 D164 1.75677 -0.00043 0.00000 -0.01236 -0.01222 1.74455 D165 -0.00128 0.00000 0.00000 0.00002 0.00002 -0.00126 D166 0.47859 -0.00277 0.00000 -0.02197 -0.02165 0.45693 D167 -1.83348 -0.00171 0.00000 -0.00389 -0.00370 -1.83718 D168 -0.47073 0.00155 0.00000 0.01324 0.01315 -0.45758 D169 -0.94206 -0.00022 0.00000 0.00616 0.00605 -0.93601 D170 1.27790 0.00234 0.00000 0.00961 0.00943 1.28733 D171 -0.48015 0.00277 0.00000 0.02199 0.02167 -0.45848 D172 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D173 -2.31235 0.00106 0.00000 0.01808 0.01795 -2.29440 D174 1.84099 0.00048 0.00000 -0.00480 -0.00477 1.83622 D175 1.36966 -0.00128 0.00000 -0.01189 -0.01187 1.35779 D176 -2.69357 0.00128 0.00000 -0.00844 -0.00849 -2.70206 D177 1.83157 0.00171 0.00000 0.00394 0.00375 1.83532 D178 2.31144 -0.00106 0.00000 -0.01805 -0.01792 2.29351 D179 -0.00063 0.00000 0.00000 0.00003 0.00003 -0.00060 D180 -1.59634 -0.00245 0.00000 -0.00728 -0.00731 -1.60365 D181 2.53873 -0.00130 0.00000 0.00203 0.00199 2.54072 D182 0.00053 0.00000 0.00000 0.00001 0.00001 0.00055 D183 -2.14757 0.00114 0.00000 0.00932 0.00931 -2.13826 D184 -2.67499 -0.00062 0.00000 -0.00792 -0.00800 -2.68299 D185 1.46008 0.00052 0.00000 0.00139 0.00130 1.46138 D186 -1.96837 -0.00250 0.00000 -0.00997 -0.00993 -1.97830 D187 2.16670 -0.00135 0.00000 -0.00066 -0.00063 2.16607 D188 -0.02649 0.00059 0.00000 0.00063 0.00064 -0.02585 D189 1.52530 -0.00157 0.00000 -0.00838 -0.00845 1.51685 D190 -1.62639 0.00086 0.00000 0.00556 0.00542 -1.62096 D191 1.99748 0.00166 0.00000 -0.00712 -0.00708 1.99040 D192 -2.73392 -0.00051 0.00000 -0.01612 -0.01617 -2.75008 D193 0.39758 0.00192 0.00000 -0.00219 -0.00229 0.39529 D194 -1.55865 0.00009 0.00000 -0.00039 -0.00025 -1.55890 D195 -0.00686 -0.00207 0.00000 -0.00939 -0.00933 -0.01619 D196 3.12464 0.00036 0.00000 0.00454 0.00454 3.12918 D197 0.79084 -0.00157 0.00000 -0.00882 -0.00874 0.78210 D198 2.34263 -0.00374 0.00000 -0.01782 -0.01783 2.32480 D199 -0.80906 -0.00130 0.00000 -0.00388 -0.00395 -0.81302 D200 0.27800 0.00079 0.00000 0.00221 0.00221 0.28021 D201 1.82979 -0.00137 0.00000 -0.00679 -0.00687 1.82292 D202 -1.32190 0.00106 0.00000 0.00715 0.00700 -1.31490 D203 -0.52616 0.00050 0.00000 0.00949 0.00944 -0.51672 D204 -2.53874 0.00130 0.00000 -0.00202 -0.00198 -2.54071 D205 1.59636 0.00244 0.00000 0.00731 0.00733 1.60369 D206 2.14863 -0.00114 0.00000 -0.00931 -0.00930 2.13933 D207 0.00053 0.00000 0.00000 0.00001 0.00001 0.00055 D208 -1.46021 -0.00052 0.00000 -0.00136 -0.00127 -1.46148 D209 2.67488 0.00062 0.00000 0.00797 0.00804 2.68292 D210 -2.16548 0.00136 0.00000 0.00069 0.00066 -2.16482 D211 1.96961 0.00250 0.00000 0.01001 0.00997 1.97958 D212 0.02569 -0.00059 0.00000 -0.00063 -0.00064 0.02506 D213 -1.52355 0.00157 0.00000 0.00830 0.00838 -1.51517 D214 1.62852 -0.00086 0.00000 -0.00567 -0.00553 1.62299 D215 1.55717 -0.00009 0.00000 0.00039 0.00024 1.55742 D216 0.00793 0.00207 0.00000 0.00932 0.00926 0.01719 D217 -3.12319 -0.00036 0.00000 -0.00465 -0.00465 -3.12783 D218 -1.99944 -0.00165 0.00000 0.00717 0.00713 -1.99231 D219 2.73450 0.00050 0.00000 0.01610 0.01614 2.75065 D220 -0.39661 -0.00193 0.00000 0.00213 0.00224 -0.39437 D221 -0.79171 0.00157 0.00000 0.00878 0.00870 -0.78301 D222 -2.34095 0.00373 0.00000 0.01771 0.01772 -2.32324 D223 0.81111 0.00129 0.00000 0.00374 0.00381 0.81493 D224 -0.27978 -0.00079 0.00000 -0.00222 -0.00222 -0.28200 D225 -1.82902 0.00137 0.00000 0.00671 0.00679 -1.82223 D226 1.32305 -0.00107 0.00000 -0.00726 -0.00711 1.31593 D227 -0.00018 0.00000 0.00000 -0.00003 -0.00003 -0.00021 D228 0.89529 -0.00079 0.00000 -0.00077 -0.00096 0.89433 D229 1.23278 -0.00318 0.00000 -0.01051 -0.01065 1.22213 D230 2.96335 -0.00210 0.00000 -0.01951 -0.01963 2.94373 D231 -0.89575 0.00079 0.00000 0.00075 0.00094 -0.89482 D232 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D233 0.33720 -0.00239 0.00000 -0.00974 -0.00968 0.32752 D234 2.06778 -0.00131 0.00000 -0.01874 -0.01866 2.04912 D235 -1.23353 0.00318 0.00000 0.01049 0.01063 -1.22291 D236 -0.33807 0.00239 0.00000 0.00974 0.00969 -0.32838 D237 -0.00058 0.00000 0.00000 0.00001 0.00001 -0.00057 D238 1.73000 0.00108 0.00000 -0.00900 -0.00897 1.72102 D239 -2.96370 0.00209 0.00000 0.01949 0.01960 -2.94410 D240 -2.06823 0.00131 0.00000 0.01874 0.01867 -2.04957 D241 -1.73075 -0.00108 0.00000 0.00901 0.00898 -1.72176 D242 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D243 0.14657 0.00275 0.00000 0.00322 0.00338 0.14995 D244 -0.95283 -0.00190 0.00000 -0.01849 -0.01891 -0.97174 D245 1.08721 0.00121 0.00000 0.00633 0.00675 1.09395 D246 -0.01219 -0.00343 0.00000 -0.01538 -0.01554 -0.02774 D247 -2.06266 0.00299 0.00000 0.01676 0.01793 -2.04473 D248 3.12113 -0.00165 0.00000 -0.00494 -0.00436 3.11677 D249 -0.14802 -0.00275 0.00000 -0.00327 -0.00344 -0.15146 D250 0.95261 0.00189 0.00000 0.01845 0.01887 0.97149 D251 -1.08883 -0.00121 0.00000 -0.00632 -0.00674 -1.09557 D252 0.01180 0.00344 0.00000 0.01541 0.01557 0.02737 D253 2.06073 -0.00299 0.00000 -0.01675 -0.01792 2.04281 D254 -3.12182 0.00165 0.00000 0.00498 0.00439 -3.11743 Item Value Threshold Converged? Maximum Force 0.038578 0.000450 NO RMS Force 0.005323 0.000300 NO Maximum Displacement 0.105450 0.001800 NO RMS Displacement 0.014330 0.001200 NO Predicted change in Energy=-1.838917D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.953052 -0.772962 1.452076 2 6 0 1.393124 -1.361005 0.137974 3 6 0 1.390371 1.362767 0.140734 4 6 0 0.950691 0.771097 1.453381 5 1 0 -0.024335 -1.158115 1.738076 6 1 0 1.653109 -1.132025 2.211569 7 1 0 -0.028248 1.152736 1.738716 8 1 0 1.648687 1.131014 2.214347 9 6 0 -0.322604 -0.689152 -1.114744 10 1 0 0.056434 -1.326190 -1.884157 11 6 0 -0.323694 0.690320 -1.113977 12 1 0 0.054415 1.328797 -1.882662 13 1 0 1.233819 2.426528 0.029560 14 1 0 1.238356 -2.424767 0.024367 15 6 0 2.294522 0.702351 -0.652924 16 1 0 2.863865 1.236777 -1.397627 17 6 0 2.295856 -0.697173 -0.654441 18 1 0 2.866091 -1.228897 -1.400394 19 6 0 -1.427176 1.142847 -0.234056 20 6 0 -1.424817 -1.144422 -0.234681 21 8 0 -2.042741 -0.001569 0.286273 22 8 0 -1.827565 2.228332 0.069653 23 8 0 -1.822530 -2.230918 0.068957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505431 0.000000 3 C 2.544053 2.723775 0.000000 4 C 1.544061 2.543993 1.505468 0.000000 5 H 1.088772 2.147249 3.302687 2.180272 0.000000 6 H 1.093543 2.102337 3.252903 2.165667 1.743185 7 H 2.180235 3.301752 2.147124 1.088754 2.310854 8 H 2.165661 3.253736 2.102453 1.093530 2.875057 9 C 2.867557 2.228095 2.953112 3.216966 2.906453 10 H 3.498633 2.424245 3.620781 4.041963 3.627029 11 C 3.218059 2.953435 2.228116 2.867387 3.411822 12 H 4.042946 3.620793 2.424883 3.499074 4.393253 13 H 3.512708 3.792432 1.080951 2.201790 4.165530 14 H 2.201866 1.080948 3.792369 3.512603 2.477013 15 C 2.899503 2.386520 1.372418 2.499425 3.815142 16 H 3.976313 3.357025 2.133919 3.464872 4.889768 17 C 2.499256 1.372414 2.386537 2.899689 3.364504 18 H 3.464705 2.133931 3.357014 3.976527 4.267266 19 C 3.489820 3.789693 2.850859 2.939369 3.339415 20 C 2.938944 2.850713 3.788432 3.487378 2.419361 21 O 3.305892 3.698003 3.697141 3.304511 2.742133 22 O 4.318644 4.822950 3.333071 3.428840 4.183694 23 O 3.426735 3.331958 4.821043 4.315030 2.677755 6 7 8 9 10 6 H 0.000000 7 H 2.875880 0.000000 8 H 2.263046 1.743218 0.000000 9 C 3.894089 3.409022 4.275726 0.000000 10 H 4.400231 4.390610 5.036949 1.068402 0.000000 11 C 4.276441 2.904992 3.893872 1.379472 2.191800 12 H 5.037280 3.626598 4.400716 2.191793 2.654988 13 H 4.195267 2.477211 2.573667 3.665971 4.373950 14 H 2.574306 4.164349 4.196184 2.597408 2.499255 15 C 3.461454 3.364231 2.970201 2.999817 3.261893 16 H 4.483687 4.267087 3.812374 3.734006 3.832385 17 C 2.969214 3.814554 3.462808 2.658623 2.631136 18 H 3.811428 4.889109 4.485265 3.246644 2.852660 19 C 4.543597 2.418455 3.931380 2.313420 3.319650 20 C 3.931656 3.334912 4.541121 1.482111 2.224390 21 O 4.317870 2.738649 4.315885 2.322604 3.297260 22 O 5.291020 2.679593 4.229438 3.489902 4.472298 23 O 4.228288 4.178117 5.287215 2.455193 2.857218 11 12 13 14 15 11 C 0.000000 12 H 1.068408 0.000000 13 H 2.597680 2.500520 0.000000 14 H 3.666005 4.373525 4.851300 0.000000 15 C 2.658528 2.631115 2.136273 3.369432 0.000000 16 H 3.246476 2.852496 2.471724 4.251029 1.079048 17 C 2.999726 3.261463 3.369464 2.136274 1.399526 18 H 3.733652 3.831436 4.251025 2.471754 2.148284 19 C 1.482131 2.224318 2.966180 4.460909 3.771010 20 C 2.313420 3.319756 4.459804 2.966290 4.173605 21 O 2.322613 3.297304 4.086246 4.087308 4.493267 22 O 2.455216 2.857017 3.068055 5.572544 4.454473 23 O 3.489910 4.472506 5.570873 3.067343 5.106398 16 17 18 19 20 16 H 0.000000 17 C 2.148283 0.000000 18 H 2.465676 1.079048 0.000000 19 C 4.446993 4.174130 5.041593 0.000000 20 C 5.041363 3.770893 4.447236 2.287271 0.000000 21 O 5.333273 4.493577 5.333649 1.399768 1.399764 22 O 5.014539 5.107396 6.011978 1.196172 3.410323 23 O 6.011495 4.453851 5.014600 3.410339 1.196180 21 22 23 21 O 0.000000 22 O 2.250708 0.000000 23 O 2.250715 4.459253 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 -0.960135 0.772882 1.444013 2 6 0 -1.387086 1.360967 0.125608 3 6 0 -1.384284 -1.362804 0.128283 4 6 0 -0.957744 -0.771177 1.445277 5 1 0 0.014337 1.158051 1.739769 6 1 0 -1.667748 1.131894 2.196495 7 1 0 0.018309 -1.152800 1.740354 8 1 0 -1.663291 -1.131145 2.199224 9 6 0 0.341078 0.689214 -1.109950 10 1 0 -0.030279 1.326273 -1.883082 11 6 0 0.342200 -0.690258 -1.109229 12 1 0 -0.028200 -1.328714 -1.881676 13 1 0 -1.226600 -2.426557 0.018633 14 1 0 -1.231222 2.424738 0.013595 15 6 0 -2.280487 -0.702381 -0.674332 16 1 0 -2.842354 -1.236791 -1.424703 17 6 0 -2.281846 0.697143 -0.675805 18 1 0 -2.844622 1.228882 -1.427390 19 6 0 1.436857 -1.142791 -0.218357 20 6 0 1.434440 1.144479 -0.218912 21 8 0 2.047166 0.001621 0.308137 22 8 0 1.834225 -2.228278 0.089288 23 8 0 1.829072 2.230973 0.088726 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2116390 0.8947519 0.6829175 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 824.1301597653 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.599735082 A.U. after 13 cycles Convg = 0.6131D-08 -V/T = 2.0021 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 -0.004844176 -0.007568571 0.011351250 2 6 -0.004078749 -0.005042697 -0.009083056 3 6 -0.004075975 0.005060546 -0.009058141 4 6 -0.004894547 0.007539745 0.011320560 5 1 0.006660791 0.000405883 -0.000488110 6 1 -0.003067175 0.001873254 -0.004542602 7 1 0.006664473 -0.000391164 -0.000441771 8 1 -0.003059429 -0.001871952 -0.004548707 9 6 0.001715215 -0.002049910 -0.000791531 10 1 -0.006689905 0.003078606 0.001310627 11 6 0.001691849 0.002045225 -0.000791837 12 1 -0.006670867 -0.003093001 0.001311328 13 1 0.003446567 -0.004612821 0.000727728 14 1 0.003451426 0.004614107 0.000757486 15 6 0.009743679 -0.002761738 0.003102026 16 1 -0.004166207 -0.002124182 0.002030533 17 6 0.009728413 0.002776866 0.003098030 18 1 -0.004170669 0.002112803 0.002033042 19 6 -0.015278362 0.006786728 0.004542059 20 6 -0.015259733 -0.006813529 0.004559322 21 8 0.015453915 0.000014513 -0.004390877 22 8 0.008863983 -0.003820486 -0.005995651 23 8 0.008835481 0.003841775 -0.006011708 ------------------------------------------------------------------- Cartesian Forces: Max 0.015453915 RMS 0.005911396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006836954 RMS 0.001388680 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 --- -0.02546 0.00022 0.00086 0.00242 0.00243 Eigenvalues --- 0.00322 0.00411 0.00436 0.00799 0.00864 Eigenvalues --- 0.00864 0.00986 0.00994 0.01112 0.01265 Eigenvalues --- 0.01303 0.01391 0.01561 0.01681 0.01684 Eigenvalues --- 0.01896 0.02046 0.02085 0.02146 0.02286 Eigenvalues --- 0.02673 0.02959 0.03173 0.03479 0.03566 Eigenvalues --- 0.04117 0.04296 0.04493 0.05034 0.06342 Eigenvalues --- 0.06509 0.07078 0.07396 0.09235 0.09433 Eigenvalues --- 0.10328 0.11739 0.13112 0.16691 0.17185 Eigenvalues --- 0.19133 0.20246 0.20685 0.23250 0.23490 Eigenvalues --- 0.23590 0.25487 0.26608 0.26866 0.27626 Eigenvalues --- 0.28666 0.29342 0.31046 0.33929 0.34190 Eigenvalues --- 0.43517 0.65716 0.67901 Eigenvectors required to have negative eigenvalues: R12 R6 R33 R28 R10 1 0.31451 0.31447 0.21989 0.21984 0.18122 R16 R13 R7 R5 R19 1 0.18118 0.15679 0.15667 0.15061 0.15058 RFO step: Lambda0=7.327635470D-05 Lambda=-5.93196655D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.873 Iteration 1 RMS(Cart)= 0.01083246 RMS(Int)= 0.00024986 Iteration 2 RMS(Cart)= 0.00016495 RMS(Int)= 0.00014738 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00014738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84485 0.00241 0.00000 0.01905 0.01890 2.86375 R2 2.91785 0.00426 0.00000 0.02107 0.02095 2.93881 R3 2.05748 -0.00633 0.00000 -0.01574 -0.01573 2.04175 R4 2.06650 -0.00573 0.00000 -0.01449 -0.01449 2.05200 R5 5.41890 0.00154 0.00000 0.03450 0.03443 5.45333 R6 4.21049 0.00043 0.00000 0.03134 0.03142 4.24191 R7 4.58116 -0.00042 0.00000 0.06365 0.06364 4.64480 R8 2.04270 -0.00366 0.00000 -0.01228 -0.01218 2.03051 R9 2.59349 -0.00023 0.00000 -0.00392 -0.00393 2.58956 R10 5.38707 -0.00128 0.00000 0.00754 0.00759 5.39466 R11 2.84492 0.00241 0.00000 0.01903 0.01888 2.86380 R12 4.21053 0.00044 0.00000 0.03138 0.03145 4.24198 R13 4.58237 -0.00043 0.00000 0.06348 0.06348 4.64584 R14 2.04270 -0.00365 0.00000 -0.01228 -0.01219 2.03052 R15 2.59349 -0.00023 0.00000 -0.00391 -0.00392 2.58957 R16 5.38734 -0.00128 0.00000 0.00713 0.00718 5.39452 R17 2.05745 -0.00633 0.00000 -0.01574 -0.01574 2.04171 R18 2.06647 -0.00573 0.00000 -0.01448 -0.01448 2.05200 R19 5.41858 0.00154 0.00000 0.03454 0.03448 5.45305 R20 4.57193 0.00215 0.00000 0.02375 0.02347 4.59540 R21 5.18188 -0.00022 0.00000 -0.04236 -0.04242 5.13946 R22 5.06022 -0.00086 0.00000 0.01738 0.01771 5.07793 R23 4.57022 0.00215 0.00000 0.02388 0.02360 4.59382 R24 5.17530 -0.00021 0.00000 -0.04216 -0.04223 5.13307 R25 5.06370 -0.00087 0.00000 0.01686 0.01718 5.08088 R26 2.01899 -0.00417 0.00000 -0.01008 -0.01006 2.00892 R27 2.60682 -0.00114 0.00000 -0.01004 -0.01031 2.59651 R28 4.90839 -0.00075 0.00000 0.04317 0.04320 4.95159 R29 5.02407 0.00158 0.00000 0.07902 0.07908 5.10315 R30 2.80078 -0.00182 0.00000 -0.00152 -0.00168 2.79910 R31 4.97213 0.00226 0.00000 0.13080 0.13065 5.10278 R32 2.01900 -0.00417 0.00000 -0.01009 -0.01007 2.00893 R33 4.90890 -0.00076 0.00000 0.04294 0.04298 4.95188 R34 5.02389 0.00158 0.00000 0.07900 0.07907 5.10295 R35 2.80082 -0.00182 0.00000 -0.00158 -0.00173 2.79909 R36 4.97209 0.00226 0.00000 0.13055 0.13040 5.10248 R37 2.03911 -0.00465 0.00000 -0.01007 -0.01007 2.02903 R38 2.64472 -0.00369 0.00000 -0.00601 -0.00589 2.63883 R39 2.03910 -0.00465 0.00000 -0.01007 -0.01007 2.02903 R40 2.64518 -0.00157 0.00000 -0.00759 -0.00711 2.63807 R41 2.26044 -0.00683 0.00000 -0.00844 -0.00855 2.25189 R42 2.64517 -0.00157 0.00000 -0.00757 -0.00709 2.63808 R43 2.26045 -0.00684 0.00000 -0.00844 -0.00855 2.25190 A1 1.97338 -0.00113 0.00000 -0.00674 -0.00684 1.96655 A2 1.93214 0.00005 0.00000 0.00592 0.00594 1.93808 A3 1.86592 0.00013 0.00000 -0.00661 -0.00663 1.85929 A4 1.93067 0.00083 0.00000 0.01005 0.01007 1.94074 A5 1.90577 0.00033 0.00000 -0.00193 -0.00203 1.90373 A6 1.54164 -0.00049 0.00000 -0.00266 -0.00266 1.53899 A7 1.85052 -0.00016 0.00000 -0.00110 -0.00101 1.84951 A8 1.41631 0.00012 0.00000 0.00853 0.00844 1.42475 A9 2.72896 -0.00009 0.00000 -0.00347 -0.00352 2.72544 A10 2.16678 -0.00117 0.00000 -0.01189 -0.01188 2.15490 A11 2.02005 -0.00035 0.00000 0.00479 0.00469 2.02473 A12 2.10290 -0.00007 0.00000 -0.00786 -0.00783 2.09507 A13 1.36481 -0.00016 0.00000 -0.00514 -0.00517 1.35965 A14 1.41772 0.00087 0.00000 0.00925 0.00947 1.42719 A15 0.85638 -0.00105 0.00000 -0.00872 -0.00870 0.84768 A16 2.10540 0.00011 0.00000 -0.00960 -0.01024 2.09516 A17 1.49021 0.00052 0.00000 0.01855 0.01863 1.50883 A18 2.13884 0.00035 0.00000 0.02324 0.02322 2.16205 A19 2.16657 -0.00117 0.00000 -0.01185 -0.01184 2.15472 A20 2.01988 -0.00034 0.00000 0.00487 0.00477 2.02465 A21 2.10309 -0.00007 0.00000 -0.00786 -0.00783 2.09526 A22 1.36501 -0.00016 0.00000 -0.00513 -0.00516 1.35985 A23 1.41838 0.00086 0.00000 0.00911 0.00933 1.42771 A24 0.85625 -0.00104 0.00000 -0.00866 -0.00864 0.84761 A25 2.10539 0.00011 0.00000 -0.00963 -0.01026 2.09512 A26 1.48997 0.00051 0.00000 0.01838 0.01847 1.50843 A27 2.13881 0.00035 0.00000 0.02329 0.02326 2.16207 A28 1.97342 -0.00113 0.00000 -0.00675 -0.00685 1.96656 A29 1.93064 0.00083 0.00000 0.01003 0.01005 1.94069 A30 1.90577 0.00033 0.00000 -0.00192 -0.00202 1.90375 A31 1.54254 -0.00049 0.00000 -0.00272 -0.00272 1.53983 A32 1.93194 0.00006 0.00000 0.00609 0.00611 1.93805 A33 1.86605 0.00013 0.00000 -0.00661 -0.00663 1.85941 A34 1.85061 -0.00016 0.00000 -0.00126 -0.00117 1.84944 A35 1.41508 0.00012 0.00000 0.00877 0.00869 1.42377 A36 2.72885 -0.00009 0.00000 -0.00344 -0.00349 2.72536 A37 1.87911 0.00071 0.00000 -0.00857 -0.00855 1.87056 A38 1.95249 -0.00078 0.00000 -0.01705 -0.01716 1.93534 A39 2.19053 -0.00134 0.00000 -0.01533 -0.01530 2.17523 A40 0.85617 0.00008 0.00000 0.00812 0.00795 0.86412 A41 1.88061 0.00070 0.00000 -0.00886 -0.00883 1.87178 A42 1.95482 -0.00078 0.00000 -0.01722 -0.01733 1.93749 A43 2.19103 -0.00134 0.00000 -0.01561 -0.01559 2.17544 A44 0.85649 0.00009 0.00000 0.00813 0.00796 0.86445 A45 2.05938 0.00073 0.00000 0.02014 0.02009 2.07947 A46 1.59988 0.00049 0.00000 0.00268 0.00267 1.60256 A47 0.82380 -0.00036 0.00000 -0.00353 -0.00354 0.82026 A48 0.93576 0.00009 0.00000 -0.00975 -0.00969 0.92607 A49 1.35957 -0.00059 0.00000 -0.01158 -0.01158 1.34798 A50 1.87741 0.00014 0.00000 -0.00105 -0.00115 1.87627 A51 2.21047 -0.00076 0.00000 -0.00223 -0.00240 2.20807 A52 1.27050 0.00073 0.00000 0.01694 0.01724 1.28774 A53 2.10400 -0.00034 0.00000 -0.00761 -0.00747 2.09654 A54 2.30291 -0.00063 0.00000 -0.00846 -0.00856 2.29435 A55 1.57450 -0.00026 0.00000 0.00031 0.00034 1.57484 A56 1.88206 0.00088 0.00000 0.00317 0.00307 1.88512 A57 0.83681 -0.00078 0.00000 -0.01655 -0.01651 0.82030 A58 1.55205 0.00012 0.00000 0.00128 0.00126 1.55332 A59 2.25069 -0.00051 0.00000 -0.02044 -0.02038 2.23031 A60 1.87707 0.00014 0.00000 -0.00099 -0.00108 1.87598 A61 1.59912 0.00049 0.00000 0.00270 0.00270 1.60182 A62 2.06016 0.00073 0.00000 0.02005 0.02000 2.08016 A63 0.82377 -0.00036 0.00000 -0.00350 -0.00351 0.82026 A64 0.93588 0.00009 0.00000 -0.00975 -0.00970 0.92618 A65 1.35997 -0.00059 0.00000 -0.01171 -0.01172 1.34825 A66 2.21045 -0.00076 0.00000 -0.00224 -0.00240 2.20805 A67 2.30250 -0.00063 0.00000 -0.00836 -0.00846 2.29404 A68 1.57464 -0.00025 0.00000 0.00038 0.00041 1.57505 A69 1.88204 0.00088 0.00000 0.00321 0.00312 1.88515 A70 1.27146 0.00073 0.00000 0.01684 0.01714 1.28860 A71 2.10385 -0.00034 0.00000 -0.00757 -0.00742 2.09643 A72 0.83678 -0.00078 0.00000 -0.01654 -0.01649 0.82029 A73 1.55178 0.00012 0.00000 0.00109 0.00107 1.55285 A74 2.25092 -0.00052 0.00000 -0.02061 -0.02055 2.23037 A75 2.10410 -0.00076 0.00000 -0.00697 -0.00717 2.09693 A76 2.07426 0.00091 0.00000 0.00231 0.00206 2.07631 A77 1.98470 -0.00053 0.00000 -0.01463 -0.01467 1.97003 A78 1.56702 0.00025 0.00000 -0.00037 -0.00040 1.56662 A79 1.57954 0.00046 0.00000 -0.00426 -0.00439 1.57514 A80 1.81151 -0.00062 0.00000 -0.00890 -0.00875 1.80276 A81 2.08751 -0.00035 0.00000 -0.00169 -0.00185 2.08566 A82 2.07424 0.00091 0.00000 0.00230 0.00205 2.07629 A83 2.10413 -0.00076 0.00000 -0.00695 -0.00715 2.09698 A84 1.56703 0.00026 0.00000 -0.00031 -0.00035 1.56668 A85 1.98480 -0.00053 0.00000 -0.01464 -0.01468 1.97012 A86 1.81189 -0.00062 0.00000 -0.00884 -0.00868 1.80320 A87 1.57968 0.00046 0.00000 -0.00426 -0.00439 1.57529 A88 2.08751 -0.00035 0.00000 -0.00169 -0.00185 2.08566 A89 0.82408 -0.00053 0.00000 0.00084 0.00081 0.82489 A90 2.03625 -0.00194 0.00000 -0.02773 -0.02783 2.00841 A91 1.80024 -0.00288 0.00000 -0.01479 -0.01459 1.78565 A92 1.62569 -0.00024 0.00000 0.01139 0.01142 1.63711 A93 1.87389 -0.00254 0.00000 -0.00988 -0.00975 1.86415 A94 2.31450 -0.00331 0.00000 -0.02294 -0.02308 2.29141 A95 2.09479 0.00584 0.00000 0.03277 0.03269 2.12748 A96 0.82408 -0.00053 0.00000 0.00074 0.00072 0.82480 A97 2.03729 -0.00194 0.00000 -0.02789 -0.02799 2.00930 A98 1.79925 -0.00287 0.00000 -0.01451 -0.01430 1.78495 A99 1.62625 -0.00024 0.00000 0.01119 0.01122 1.63748 A100 1.87391 -0.00254 0.00000 -0.00987 -0.00974 1.86417 A101 2.31448 -0.00331 0.00000 -0.02292 -0.02307 2.29141 A102 2.09480 0.00584 0.00000 0.03274 0.03266 2.12746 A103 0.87048 0.00067 0.00000 0.01795 0.01806 0.88854 A104 1.79050 0.00215 0.00000 0.03724 0.03735 1.82784 A105 1.78932 0.00215 0.00000 0.03738 0.03749 1.82681 A106 1.91244 0.00327 0.00000 0.01207 0.01103 1.92348 D1 -1.25784 -0.00041 0.00000 -0.00946 -0.00945 -1.26728 D2 -2.95141 -0.00065 0.00000 -0.01860 -0.01870 -2.97011 D3 0.53767 0.00028 0.00000 0.02190 0.02186 0.55952 D4 -1.57386 -0.00004 0.00000 -0.00145 -0.00141 -1.57527 D5 0.91962 -0.00013 0.00000 0.00337 0.00335 0.92297 D6 -0.77396 -0.00037 0.00000 -0.00578 -0.00590 -0.77986 D7 2.71512 0.00056 0.00000 0.03473 0.03466 2.74977 D8 0.60359 0.00025 0.00000 0.01138 0.01139 0.61498 D9 2.92759 -0.00022 0.00000 0.00139 0.00146 2.92905 D10 1.23401 -0.00046 0.00000 -0.00775 -0.00779 1.22622 D11 -1.56009 0.00047 0.00000 0.03275 0.03276 -1.52733 D12 2.61157 0.00015 0.00000 0.00941 0.00949 2.62106 D13 -0.00107 0.00000 0.00000 0.00004 0.00004 -0.00104 D14 2.17691 -0.00014 0.00000 0.01082 0.01079 2.18771 D15 -2.07609 0.00034 0.00000 0.01392 0.01397 -2.06213 D16 0.78344 0.00000 0.00000 0.00343 0.00350 0.78694 D17 -2.17932 0.00014 0.00000 -0.01055 -0.01052 -2.18984 D18 -0.00134 0.00000 0.00000 0.00024 0.00024 -0.00110 D19 2.02884 0.00048 0.00000 0.00334 0.00341 2.03225 D20 -1.39481 0.00014 0.00000 -0.00715 -0.00706 -1.40187 D21 2.07377 -0.00034 0.00000 -0.01384 -0.01388 2.05989 D22 -2.03143 -0.00047 0.00000 -0.00305 -0.00312 -2.03456 D23 -0.00125 0.00000 0.00000 0.00005 0.00005 -0.00120 D24 2.85828 -0.00034 0.00000 -0.01044 -0.01042 2.84786 D25 -0.78489 0.00000 0.00000 -0.00340 -0.00347 -0.78836 D26 1.39309 -0.00014 0.00000 0.00738 0.00729 1.40038 D27 -2.85991 0.00034 0.00000 0.01048 0.01046 -2.84945 D28 -0.00038 0.00000 0.00000 -0.00001 -0.00001 -0.00039 D29 -0.75744 0.00015 0.00000 -0.00842 -0.00842 -0.76586 D30 -1.32180 0.00031 0.00000 -0.00965 -0.00957 -1.33138 D31 -0.37108 -0.00002 0.00000 -0.00949 -0.00955 -0.38063 D32 1.44407 -0.00067 0.00000 -0.00534 -0.00532 1.43875 D33 0.87970 -0.00051 0.00000 -0.00657 -0.00647 0.87323 D34 1.83043 -0.00084 0.00000 -0.00641 -0.00645 1.82398 D35 -2.77503 0.00006 0.00000 -0.00297 -0.00299 -2.77802 D36 2.94379 0.00023 0.00000 -0.00420 -0.00414 2.93965 D37 -2.38867 -0.00011 0.00000 -0.00403 -0.00412 -2.39279 D38 -0.03649 -0.00003 0.00000 -0.00388 -0.00390 -0.04040 D39 -0.60086 0.00013 0.00000 -0.00511 -0.00506 -0.60591 D40 0.34987 -0.00020 0.00000 -0.00495 -0.00504 0.34483 D41 2.33554 -0.00017 0.00000 0.01033 0.01052 2.34606 D42 0.00079 0.00000 0.00000 0.00002 0.00002 0.00081 D43 2.65692 -0.00170 0.00000 -0.01755 -0.01758 2.63934 D44 1.55475 -0.00067 0.00000 -0.00197 -0.00197 1.55278 D45 -1.88217 -0.00081 0.00000 -0.00309 -0.00299 -1.88515 D46 -2.00741 0.00074 0.00000 0.02023 0.02043 -1.98698 D47 1.94103 0.00092 0.00000 0.00993 0.00994 1.95096 D48 -1.68603 -0.00078 0.00000 -0.00765 -0.00767 -1.69370 D49 -2.78820 0.00024 0.00000 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2.94373 -0.00123 0.00000 -0.03660 -0.03680 2.90693 D231 -0.89482 0.00066 0.00000 0.01849 0.01863 -0.87619 D232 -0.00028 0.00000 0.00000 -0.00002 -0.00002 -0.00030 D233 0.32752 -0.00062 0.00000 -0.00699 -0.00700 0.32052 D234 2.04912 -0.00057 0.00000 -0.01807 -0.01813 2.03098 D235 -1.22291 0.00129 0.00000 0.02546 0.02561 -1.19730 D236 -0.32838 0.00062 0.00000 0.00695 0.00696 -0.32141 D237 -0.00057 0.00000 0.00000 -0.00003 -0.00003 -0.00060 D238 1.72102 0.00005 0.00000 -0.01111 -0.01116 1.70987 D239 -2.94410 0.00123 0.00000 0.03658 0.03678 -2.90732 D240 -2.04957 0.00057 0.00000 0.01807 0.01813 -2.03144 D241 -1.72176 -0.00005 0.00000 0.01109 0.01114 -1.71062 D242 -0.00017 0.00000 0.00000 0.00001 0.00001 -0.00015 D243 0.14995 0.00086 0.00000 -0.01040 -0.01029 0.13965 D244 -0.97174 -0.00097 0.00000 -0.04638 -0.04655 -1.01830 D245 1.09395 0.00033 0.00000 -0.00479 -0.00474 1.08922 D246 -0.02774 -0.00151 0.00000 -0.04077 -0.04099 -0.06873 D247 -2.04473 0.00135 0.00000 0.00840 0.00900 -2.03573 D248 3.11677 -0.00048 0.00000 -0.02757 -0.02726 3.08951 D249 -0.15146 -0.00086 0.00000 0.01029 0.01019 -0.14127 D250 0.97149 0.00097 0.00000 0.04632 0.04649 1.01798 D251 -1.09557 -0.00033 0.00000 0.00483 0.00477 -1.09080 D252 0.02737 0.00151 0.00000 0.04085 0.04107 0.06845 D253 2.04281 -0.00135 0.00000 -0.00826 -0.00885 2.03397 D254 -3.11743 0.00049 0.00000 0.02777 0.02746 -3.08997 Item Value Threshold Converged? Maximum Force 0.006837 0.000450 NO RMS Force 0.001389 0.000300 NO Maximum Displacement 0.082157 0.001800 NO RMS Displacement 0.010832 0.001200 NO Predicted change in Energy=-3.335538D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.944514 -0.778498 1.457175 2 6 0 1.392141 -1.360886 0.131659 3 6 0 1.389325 1.362694 0.134419 4 6 0 0.942120 0.776649 1.458494 5 1 0 -0.019351 -1.170878 1.747630 6 1 0 1.648699 -1.132932 2.203915 7 1 0 -0.023271 1.165507 1.748549 8 1 0 1.644307 1.131993 2.206676 9 6 0 -0.341659 -0.686504 -1.124493 10 1 0 0.012958 -1.318349 -1.902407 11 6 0 -0.342742 0.687511 -1.123763 12 1 0 0.011053 1.320721 -1.900944 13 1 0 1.254556 2.422418 0.018757 14 1 0 1.259329 -2.420605 0.013729 15 6 0 2.312460 0.700826 -0.632127 16 1 0 2.872599 1.230904 -1.379208 17 6 0 2.313812 -0.695584 -0.633659 18 1 0 2.874860 -1.222936 -1.381987 19 6 0 -1.433334 1.144178 -0.231541 20 6 0 -1.431121 -1.145799 -0.232227 21 8 0 -2.013864 -0.001533 0.315417 22 8 0 -1.811663 2.238165 0.051463 23 8 0 -1.807047 -2.240693 0.050493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515433 0.000000 3 C 2.555826 2.723583 0.000000 4 C 1.555149 2.555790 1.515459 0.000000 5 H 1.080445 2.154013 3.317500 2.191092 0.000000 6 H 1.085873 2.100483 3.252420 2.168272 1.729748 7 H 2.191041 3.316683 2.154002 1.080428 2.336389 8 H 2.168279 3.253264 2.100593 1.085869 2.877793 9 C 2.885778 2.244721 2.963171 3.234305 2.930460 10 H 3.527893 2.457922 3.637449 4.067925 3.653158 11 C 3.235344 2.963416 2.244760 2.885631 3.435562 12 H 4.068788 3.637292 2.458474 3.528274 4.418267 13 H 3.522930 3.787488 1.074502 2.208849 4.186122 14 H 2.208883 1.074501 3.787456 3.522840 2.490633 15 C 2.902561 2.383488 1.370344 2.500855 3.821500 16 H 3.974957 3.345423 2.123332 3.462030 4.889689 17 C 2.500688 1.370335 2.383512 2.902776 3.367506 18 H 3.461879 2.123350 3.345413 3.975192 4.263060 19 C 3.493223 3.793490 2.854659 2.938380 3.357968 20 C 2.938134 2.854730 3.792345 3.490933 2.431781 21 O 3.264856 3.671849 3.670908 3.263438 2.719684 22 O 4.321202 4.819124 3.319586 3.420392 4.208436 23 O 3.418751 3.318953 4.817493 4.317955 2.687124 6 7 8 9 10 6 H 0.000000 7 H 2.878483 0.000000 8 H 2.264930 1.729688 0.000000 9 C 3.903732 3.433029 4.283419 0.000000 10 H 4.424015 4.415919 5.054705 1.063076 0.000000 11 C 4.284074 2.929286 3.903556 1.374016 2.180891 12 H 5.054915 3.652953 4.424441 2.180880 2.639072 13 H 4.191751 2.490953 2.569843 3.676999 4.384721 14 H 2.570336 4.185077 4.192634 2.620270 2.537712 15 C 3.441857 3.367371 2.948073 3.035039 3.313365 16 H 4.463678 4.263005 3.791709 3.751372 3.866520 17 C 2.947113 3.821065 3.443222 2.700468 2.700275 18 H 3.790814 4.889180 4.465250 3.271094 2.910399 19 C 4.540441 2.430944 3.926439 2.310956 3.308715 20 C 3.926862 3.353752 4.538154 1.481222 2.214642 21 O 4.273272 2.716304 4.271294 2.310584 3.280359 22 O 5.288804 2.688687 4.220460 3.478143 4.449230 23 O 4.219780 4.203267 5.285449 2.437921 2.824351 11 12 13 14 15 11 C 0.000000 12 H 1.063079 0.000000 13 H 2.620423 2.538757 0.000000 14 H 3.677078 4.384254 4.843029 0.000000 15 C 2.700367 2.700119 2.122897 3.357015 0.000000 16 H 3.270925 2.910106 2.447872 4.228054 1.073718 17 C 3.034870 3.312732 3.357024 2.122910 1.396411 18 H 3.750927 3.865346 4.228011 2.447934 2.139963 19 C 1.481214 2.214572 2.986855 4.474178 3.793153 20 C 2.310937 3.308807 4.473034 2.987331 4.193369 21 O 2.310556 3.280381 4.079965 4.081264 4.484220 22 O 2.437911 2.824162 3.071924 5.580014 4.454110 23 O 3.478138 4.449412 5.578443 3.071869 5.107724 16 17 18 19 20 16 H 0.000000 17 C 2.139963 0.000000 18 H 2.453842 1.073718 0.000000 19 C 4.457098 4.193749 5.048494 0.000000 20 C 5.048395 3.793200 4.457508 2.289978 0.000000 21 O 5.316782 4.484555 5.317201 1.396005 1.396012 22 O 5.000371 5.108407 5.999791 1.191650 3.417090 23 O 5.999594 4.453864 5.000809 3.417098 1.191656 21 22 23 21 O 0.000000 22 O 2.264244 0.000000 23 O 2.264243 4.478861 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 -0.956549 0.778403 1.443479 2 6 0 -1.383807 1.360991 0.111346 3 6 0 -1.381250 -1.362589 0.113807 4 6 0 -0.954300 -0.776744 1.444639 5 1 0 0.002792 1.170668 1.748689 6 1 0 -1.672044 1.132801 2.179407 7 1 0 0.006512 -1.165718 1.749375 8 1 0 -1.667874 -1.132124 2.181951 9 6 0 0.368947 0.686625 -1.118230 10 1 0 0.026318 1.318595 -1.901397 11 6 0 0.369909 -0.687391 -1.117655 12 1 0 0.027990 -1.320476 -1.900235 13 1 0 -1.244813 -2.422310 0.000087 14 1 0 -1.249122 2.420715 -0.004407 15 6 0 -2.292502 -0.700550 -0.666684 16 1 0 -2.841193 -1.230490 -1.422310 17 6 0 -2.293720 0.695860 -0.668061 18 1 0 -2.843216 1.223350 -1.424816 19 6 0 1.446693 -1.144258 -0.208917 20 6 0 1.444673 1.145720 -0.209350 21 8 0 2.018881 0.001338 0.346999 22 8 0 1.820562 -2.238310 0.079703 23 8 0 1.816318 2.240548 0.079224 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2062649 0.8960071 0.6826212 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 823.9069635991 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.602974096 A.U. after 14 cycles Convg = 0.5330D-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 -0.001468440 -0.001501737 0.002302863 2 6 -0.001706504 -0.000647825 -0.001830191 3 6 -0.001709029 0.000650400 -0.001825346 4 6 -0.001480147 0.001499144 0.002296120 5 1 0.000820416 -0.000348354 -0.000024152 6 1 0.000327343 0.000807101 -0.000888221 7 1 0.000815888 0.000349633 -0.000008895 8 1 0.000336976 -0.000807464 -0.000895288 9 6 0.001327781 -0.000814359 -0.000512191 10 1 -0.002564973 0.000081289 -0.000787234 11 6 0.001321080 0.000811201 -0.000517211 12 1 -0.002556454 -0.000085701 -0.000785972 13 1 0.000625967 -0.000231278 0.000435597 14 1 0.000632410 0.000231368 0.000443174 15 6 0.002994478 -0.000575385 0.001581679 16 1 -0.000616795 -0.000240853 0.000056147 17 6 0.002992827 0.000579672 0.001577548 18 1 -0.000617361 0.000240412 0.000055747 19 6 -0.002442152 0.000649977 0.000235914 20 6 -0.002442363 -0.000649940 0.000245663 21 8 0.003636566 -0.000001660 0.000724213 22 8 0.000890535 -0.000203703 -0.000934904 23 8 0.000881951 0.000208063 -0.000945060 ------------------------------------------------------------------- Cartesian Forces: Max 0.003636566 RMS 0.001279817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001030914 RMS 0.000227393 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02514 0.00022 0.00086 0.00240 0.00243 Eigenvalues --- 0.00315 0.00411 0.00434 0.00796 0.00852 Eigenvalues --- 0.00864 0.00986 0.00990 0.01112 0.01265 Eigenvalues --- 0.01300 0.01397 0.01561 0.01683 0.01698 Eigenvalues --- 0.01894 0.02052 0.02084 0.02152 0.02284 Eigenvalues --- 0.02673 0.02957 0.03171 0.03481 0.03564 Eigenvalues --- 0.04118 0.04294 0.04490 0.05030 0.06338 Eigenvalues --- 0.06504 0.07074 0.07410 0.09230 0.09427 Eigenvalues --- 0.10319 0.11734 0.13097 0.16687 0.17178 Eigenvalues --- 0.19125 0.20228 0.20678 0.23237 0.23500 Eigenvalues --- 0.23585 0.25503 0.26601 0.26857 0.27614 Eigenvalues --- 0.28662 0.29352 0.31029 0.33929 0.34197 Eigenvalues --- 0.43547 0.65705 0.67908 Eigenvectors required to have negative eigenvalues: R12 R6 R33 R28 R16 1 0.31410 0.31406 0.21799 0.21794 0.18080 R10 R13 R7 R5 R19 1 0.18079 0.15336 0.15323 0.14932 0.14928 RFO step: Lambda0=2.279246927D-05 Lambda=-1.06490562D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00999513 RMS(Int)= 0.00024524 Iteration 2 RMS(Cart)= 0.00016142 RMS(Int)= 0.00015548 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00015548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86375 0.00048 0.00000 0.00585 0.00565 2.86940 R2 2.93881 0.00092 0.00000 0.00685 0.00650 2.94531 R3 2.04175 -0.00072 0.00000 -0.00122 -0.00136 2.04039 R4 2.05200 -0.00066 0.00000 -0.00083 -0.00083 2.05117 R5 5.45333 0.00038 0.00000 0.03208 0.03219 5.48552 R6 4.24191 -0.00001 0.00000 0.02711 0.02726 4.26916 R7 4.64480 0.00022 0.00000 0.07384 0.07383 4.71863 R8 2.03051 -0.00028 0.00000 0.00006 0.00008 2.03060 R9 2.58956 0.00023 0.00000 -0.00096 -0.00103 2.58853 R10 5.39466 -0.00027 0.00000 -0.02330 -0.02348 5.37118 R11 2.86380 0.00048 0.00000 0.00583 0.00562 2.86942 R12 4.24198 -0.00001 0.00000 0.02681 0.02695 4.26894 R13 4.64584 0.00022 0.00000 0.07349 0.07348 4.71932 R14 2.03052 -0.00028 0.00000 0.00007 0.00009 2.03060 R15 2.58957 0.00023 0.00000 -0.00095 -0.00101 2.58856 R16 5.39452 -0.00027 0.00000 -0.02415 -0.02433 5.37019 R17 2.04171 -0.00072 0.00000 -0.00120 -0.00133 2.04038 R18 2.05200 -0.00066 0.00000 -0.00084 -0.00084 2.05116 R19 5.45305 0.00038 0.00000 0.03224 0.03234 5.48540 R20 4.59540 0.00033 0.00000 -0.00736 -0.00725 4.58815 R21 5.13946 -0.00027 0.00000 -0.09250 -0.09274 5.04672 R22 5.07793 0.00004 0.00000 0.00765 0.00776 5.08569 R23 4.59382 0.00033 0.00000 -0.00690 -0.00679 4.58703 R24 5.13307 -0.00026 0.00000 -0.09176 -0.09199 5.04108 R25 5.08088 0.00004 0.00000 0.00705 0.00717 5.08805 R26 2.00892 -0.00046 0.00000 0.00097 0.00110 2.01003 R27 2.59651 0.00043 0.00000 -0.00236 -0.00257 2.59395 R28 4.95159 0.00005 0.00000 0.03023 0.03028 4.98187 R29 5.10315 0.00056 0.00000 0.04802 0.04811 5.15126 R30 2.79910 -0.00012 0.00000 0.00069 0.00068 2.79979 R31 5.10278 0.00103 0.00000 0.10977 0.10971 5.21249 R32 2.00893 -0.00046 0.00000 0.00097 0.00110 2.01003 R33 4.95188 0.00005 0.00000 0.02972 0.02977 4.98165 R34 5.10295 0.00056 0.00000 0.04775 0.04784 5.15079 R35 2.79909 -0.00012 0.00000 0.00070 0.00070 2.79979 R36 5.10248 0.00103 0.00000 0.10931 0.10925 5.21173 R37 2.02903 -0.00048 0.00000 -0.00047 -0.00047 2.02856 R38 2.63883 -0.00024 0.00000 0.00320 0.00330 2.64214 R39 2.02903 -0.00048 0.00000 -0.00047 -0.00047 2.02856 R40 2.63807 -0.00002 0.00000 -0.00004 0.00040 2.63847 R41 2.25189 -0.00064 0.00000 -0.00068 -0.00079 2.25111 R42 2.63808 -0.00002 0.00000 -0.00002 0.00042 2.63850 R43 2.25190 -0.00065 0.00000 -0.00068 -0.00078 2.25112 A1 1.96655 -0.00014 0.00000 -0.00122 -0.00123 1.96532 A2 1.93808 -0.00004 0.00000 0.00503 0.00500 1.94308 A3 1.85929 0.00000 0.00000 -0.00819 -0.00821 1.85109 A4 1.94074 0.00016 0.00000 0.00700 0.00692 1.94766 A5 1.90373 0.00004 0.00000 -0.00747 -0.00763 1.89610 A6 1.53899 -0.00004 0.00000 -0.00058 -0.00056 1.53843 A7 1.84951 -0.00001 0.00000 0.00416 0.00434 1.85385 A8 1.42475 0.00006 0.00000 0.01091 0.01082 1.43557 A9 2.72544 -0.00008 0.00000 -0.00478 -0.00502 2.72043 A10 2.15490 -0.00010 0.00000 -0.00570 -0.00570 2.14920 A11 2.02473 -0.00003 0.00000 -0.00052 -0.00060 2.02413 A12 2.09507 -0.00014 0.00000 -0.00710 -0.00705 2.08802 A13 1.35965 0.00000 0.00000 -0.00448 -0.00443 1.35522 A14 1.42719 0.00015 0.00000 0.00306 0.00310 1.43029 A15 0.84768 -0.00011 0.00000 -0.00242 -0.00248 0.84520 A16 2.09516 0.00002 0.00000 0.00079 0.00067 2.09583 A17 1.50883 0.00013 0.00000 0.00593 0.00596 1.51479 A18 2.16205 0.00020 0.00000 0.01457 0.01440 2.17645 A19 2.15472 -0.00010 0.00000 -0.00546 -0.00545 2.14927 A20 2.02465 -0.00003 0.00000 -0.00049 -0.00057 2.02408 A21 2.09526 -0.00014 0.00000 -0.00717 -0.00712 2.08815 A22 1.35985 0.00000 0.00000 -0.00432 -0.00427 1.35558 A23 1.42771 0.00015 0.00000 0.00295 0.00299 1.43071 A24 0.84761 -0.00011 0.00000 -0.00228 -0.00235 0.84526 A25 2.09512 0.00002 0.00000 0.00081 0.00069 2.09581 A26 1.50843 0.00013 0.00000 0.00571 0.00574 1.51417 A27 2.16207 0.00020 0.00000 0.01470 0.01453 2.17660 A28 1.96656 -0.00014 0.00000 -0.00123 -0.00123 1.96533 A29 1.94069 0.00016 0.00000 0.00697 0.00690 1.94759 A30 1.90375 0.00004 0.00000 -0.00746 -0.00764 1.89611 A31 1.53983 -0.00004 0.00000 -0.00074 -0.00073 1.53910 A32 1.93805 -0.00004 0.00000 0.00512 0.00509 1.94314 A33 1.85941 0.00000 0.00000 -0.00826 -0.00827 1.85114 A34 1.84944 -0.00001 0.00000 0.00416 0.00435 1.85379 A35 1.42377 0.00006 0.00000 0.01132 0.01124 1.43501 A36 2.72536 -0.00008 0.00000 -0.00487 -0.00511 2.72025 A37 1.87056 0.00004 0.00000 -0.01415 -0.01416 1.85640 A38 1.93534 -0.00022 0.00000 -0.01741 -0.01769 1.91765 A39 2.17523 -0.00018 0.00000 -0.01213 -0.01213 2.16310 A40 0.86412 0.00011 0.00000 0.00911 0.00909 0.87320 A41 1.87178 0.00004 0.00000 -0.01462 -0.01464 1.85714 A42 1.93749 -0.00023 0.00000 -0.01780 -0.01807 1.91941 A43 2.17544 -0.00018 0.00000 -0.01253 -0.01253 2.16290 A44 0.86445 0.00012 0.00000 0.00906 0.00904 0.87349 A45 2.07947 0.00027 0.00000 0.02270 0.02257 2.10204 A46 1.60256 0.00004 0.00000 0.00063 0.00061 1.60316 A47 0.82026 -0.00001 0.00000 -0.00427 -0.00432 0.81594 A48 0.92607 0.00001 0.00000 -0.00851 -0.00850 0.91757 A49 1.34798 -0.00014 0.00000 -0.02186 -0.02185 1.32613 A50 1.87627 0.00002 0.00000 -0.00118 -0.00123 1.87504 A51 2.20807 -0.00009 0.00000 0.00133 0.00116 2.20923 A52 1.28774 0.00021 0.00000 0.02270 0.02277 1.31051 A53 2.09654 -0.00009 0.00000 -0.00536 -0.00502 2.09151 A54 2.29435 -0.00006 0.00000 -0.00409 -0.00411 2.29024 A55 1.57484 -0.00007 0.00000 0.00043 0.00045 1.57529 A56 1.88512 0.00009 0.00000 0.00013 -0.00010 1.88503 A57 0.82030 -0.00005 0.00000 -0.00687 -0.00687 0.81343 A58 1.55332 -0.00003 0.00000 -0.01500 -0.01500 1.53831 A59 2.23031 -0.00012 0.00000 -0.02898 -0.02897 2.20134 A60 1.87598 0.00002 0.00000 -0.00104 -0.00108 1.87490 A61 1.60182 0.00004 0.00000 0.00069 0.00068 1.60249 A62 2.08016 0.00027 0.00000 0.02265 0.02251 2.10268 A63 0.82026 -0.00001 0.00000 -0.00425 -0.00430 0.81596 A64 0.92618 0.00001 0.00000 -0.00853 -0.00852 0.91766 A65 1.34825 -0.00014 0.00000 -0.02203 -0.02202 1.32623 A66 2.20805 -0.00009 0.00000 0.00132 0.00115 2.20920 A67 2.29404 -0.00006 0.00000 -0.00389 -0.00391 2.29013 A68 1.57505 -0.00007 0.00000 0.00058 0.00061 1.57566 A69 1.88515 0.00009 0.00000 0.00015 -0.00008 1.88508 A70 1.28860 0.00021 0.00000 0.02267 0.02274 1.31134 A71 2.09643 -0.00009 0.00000 -0.00530 -0.00496 2.09147 A72 0.82029 -0.00005 0.00000 -0.00680 -0.00680 0.81349 A73 1.55285 -0.00003 0.00000 -0.01531 -0.01531 1.53754 A74 2.23037 -0.00012 0.00000 -0.02920 -0.02919 2.20118 A75 2.09693 -0.00013 0.00000 -0.00096 -0.00092 2.09602 A76 2.07631 0.00013 0.00000 0.00057 0.00044 2.07675 A77 1.97003 -0.00009 0.00000 -0.00369 -0.00372 1.96631 A78 1.56662 0.00007 0.00000 -0.00048 -0.00051 1.56611 A79 1.57514 0.00006 0.00000 0.00228 0.00232 1.57746 A80 1.80276 -0.00006 0.00000 -0.00506 -0.00502 1.79774 A81 2.08566 -0.00006 0.00000 -0.00228 -0.00227 2.08339 A82 2.07629 0.00013 0.00000 0.00058 0.00045 2.07674 A83 2.09698 -0.00013 0.00000 -0.00095 -0.00091 2.09607 A84 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0.00521 0.00531 2.13277 A103 0.88854 0.00026 0.00000 0.02410 0.02448 0.91303 A104 1.82784 0.00055 0.00000 0.04339 0.04374 1.87159 A105 1.82681 0.00055 0.00000 0.04361 0.04397 1.87078 A106 1.92348 0.00059 0.00000 -0.00074 -0.00217 1.92131 D1 -1.26728 -0.00004 0.00000 -0.00493 -0.00489 -1.27218 D2 -2.97011 -0.00016 0.00000 -0.00532 -0.00528 -2.97539 D3 0.55952 0.00022 0.00000 0.01296 0.01291 0.57243 D4 -1.57527 0.00001 0.00000 -0.00071 -0.00058 -1.57585 D5 0.92297 0.00003 0.00000 0.00739 0.00736 0.93033 D6 -0.77986 -0.00009 0.00000 0.00701 0.00697 -0.77289 D7 2.74977 0.00029 0.00000 0.02528 0.02516 2.77494 D8 0.61498 0.00007 0.00000 0.01162 0.01167 0.62665 D9 2.92905 -0.00001 0.00000 0.01026 0.01039 2.93944 D10 1.22622 -0.00013 0.00000 0.00987 0.01000 1.23622 D11 -1.52733 0.00025 0.00000 0.02815 0.02820 -1.49914 D12 2.62106 0.00004 0.00000 0.01448 0.01470 2.63576 D13 -0.00104 0.00000 0.00000 0.00029 0.00029 -0.00074 D14 2.18771 -0.00004 0.00000 0.01166 0.01162 2.19932 D15 -2.06213 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0.00036 0.00000 0.06156 0.06124 1.07922 D251 -1.09080 -0.00002 0.00000 0.00261 0.00300 -1.08780 D252 0.06845 0.00044 0.00000 0.04436 0.04442 0.11287 D253 2.03397 -0.00026 0.00000 0.00245 0.00275 2.03672 D254 -3.08997 0.00020 0.00000 0.04420 0.04417 -3.04580 Item Value Threshold Converged? Maximum Force 0.001031 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.083492 0.001800 NO RMS Displacement 0.009999 0.001200 NO Predicted change in Energy=-6.120571D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.935891 -0.780201 1.457288 2 6 0 1.388328 -1.362018 0.129737 3 6 0 1.385290 1.363849 0.132419 4 6 0 0.933590 0.778386 1.458631 5 1 0 -0.022265 -1.179222 1.754825 6 1 0 1.651312 -1.126683 2.196399 7 1 0 -0.025975 1.173983 1.756179 8 1 0 1.647375 1.125710 2.198922 9 6 0 -0.351708 -0.685913 -1.142620 10 1 0 -0.021362 -1.319141 -1.930824 11 6 0 -0.352747 0.686745 -1.141921 12 1 0 -0.023169 1.321244 -1.929429 13 1 0 1.255342 2.424308 0.017538 14 1 0 1.260596 -2.422507 0.012699 15 6 0 2.321786 0.701758 -0.616570 16 1 0 2.886616 1.229615 -1.361330 17 6 0 2.323252 -0.696400 -0.618059 18 1 0 2.889098 -1.221478 -1.364011 19 6 0 -1.425022 1.143476 -0.227195 20 6 0 -1.423018 -1.145124 -0.228013 21 8 0 -1.969681 -0.001501 0.357439 22 8 0 -1.809439 2.238207 0.042665 23 8 0 -1.805409 -2.240723 0.041250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518421 0.000000 3 C 2.560115 2.725871 0.000000 4 C 1.558589 2.560093 1.518433 0.000000 5 H 1.079726 2.159652 3.328757 2.198549 0.000000 6 H 1.085432 2.096577 3.245540 2.165343 1.731649 7 H 2.198490 3.328193 2.159703 1.079721 2.353208 8 H 2.165347 3.246140 2.096624 1.085428 2.880561 9 C 2.902812 2.259144 2.973955 3.250026 2.957545 10 H 3.561754 2.496993 3.665253 4.098775 3.688304 11 C 3.250909 2.974204 2.259023 2.902746 3.461530 12 H 4.099478 3.665022 2.497356 3.562167 4.452646 13 H 3.527578 3.790322 1.074549 2.211183 4.199508 14 H 2.211207 1.074546 3.790300 3.527515 2.495294 15 C 2.901343 2.384846 1.369808 2.497883 3.828338 16 H 3.973574 3.344355 2.122094 3.459782 4.896376 17 C 2.497770 1.369792 2.384872 2.901516 3.371223 18 H 3.459692 2.122108 3.344347 3.973760 4.266726 19 C 3.480219 3.784156 2.841785 2.922046 3.360216 20 C 2.921962 2.842304 3.783048 3.478256 2.427945 21 O 3.202873 3.630301 3.629139 3.201536 2.670608 22 O 4.318424 4.816110 3.313435 3.414711 4.219514 23 O 3.413651 3.313594 4.814749 4.315797 2.691231 6 7 8 9 10 6 H 0.000000 7 H 2.880998 0.000000 8 H 2.252398 1.731604 0.000000 9 C 3.918598 3.459530 4.294672 0.000000 10 H 4.457449 4.450807 5.081022 1.063660 0.000000 11 C 4.295248 2.956885 3.918471 1.372658 2.180771 12 H 5.081209 3.688550 4.457828 2.180753 2.640386 13 H 4.184944 2.495588 2.568750 3.688096 4.409025 14 H 2.569117 4.198777 4.185572 2.636294 2.576454 15 C 3.421334 3.371189 2.926014 3.057765 3.361791 16 H 4.442471 4.266748 3.771194 3.768796 3.908557 17 C 2.925375 3.828081 3.422320 2.725928 2.758329 18 H 3.770625 4.896067 4.443608 3.292212 2.966748 19 C 4.526727 2.427351 3.914841 2.310123 3.307127 20 C 3.915306 3.356636 4.524822 1.481583 2.212349 21 O 4.214191 2.667626 4.212453 2.310072 3.281504 22 O 5.285627 2.692480 4.223346 3.475681 4.443715 23 O 4.223111 4.215161 5.283004 2.435617 2.814465 11 12 13 14 15 11 C 0.000000 12 H 1.063663 0.000000 13 H 2.636176 2.577212 0.000000 14 H 3.688289 4.408581 4.846820 0.000000 15 C 2.725683 2.757929 2.122869 3.359037 0.000000 16 H 3.291857 2.966139 2.447370 4.227279 1.073468 17 C 3.057531 3.360993 3.359052 2.122861 1.398159 18 H 3.768315 3.907228 4.227244 2.447410 2.139941 19 C 1.481587 2.212328 2.980735 4.470607 3.792795 20 C 2.310077 3.307169 4.469313 2.981851 4.193508 21 O 2.310030 3.281513 4.049797 4.051520 4.456451 22 O 2.435617 2.814380 3.070529 5.581063 4.456712 23 O 3.475656 4.443823 5.579540 3.071522 5.111228 16 17 18 19 20 16 H 0.000000 17 C 2.139945 0.000000 18 H 2.451096 1.073467 0.000000 19 C 4.459137 4.193742 5.049454 0.000000 20 C 5.049430 3.793156 4.459895 2.288601 0.000000 21 O 5.296549 4.456878 5.297119 1.396217 1.396234 22 O 5.004137 5.111517 6.002033 1.191234 3.416068 23 O 6.002130 4.457069 5.005198 3.416073 1.191243 21 22 23 21 O 0.000000 22 O 2.267388 0.000000 23 O 2.267394 4.478932 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 -0.946547 0.780110 1.440882 2 6 0 -1.376795 1.362342 0.106156 3 6 0 -1.374470 -1.363526 0.108255 4 6 0 -0.944651 -0.778478 1.441902 5 1 0 0.006648 1.178824 1.754338 6 1 0 -1.674025 1.126601 2.168125 7 1 0 0.009758 -1.174382 1.755208 8 1 0 -1.670682 -1.125794 2.170190 9 6 0 0.383906 0.686094 -1.137368 10 1 0 0.066814 1.319584 -1.930788 11 6 0 0.384598 -0.686564 -1.136971 12 1 0 0.067950 -1.320802 -1.929975 13 1 0 -1.242898 -2.423991 -0.004703 14 1 0 -1.246883 2.422825 -0.008504 15 6 0 -2.298272 -0.701031 -0.655985 16 1 0 -2.850821 -1.228578 -1.410119 17 6 0 -2.299371 0.697127 -0.657174 18 1 0 -2.852657 1.222516 -1.412272 19 6 0 1.441465 -1.143770 -0.204719 20 6 0 1.440036 1.144830 -0.205039 21 8 0 1.976649 0.000937 0.389119 22 8 0 1.821093 -2.238659 0.071215 23 8 0 1.818184 2.240272 0.070774 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2030039 0.8988463 0.6850621 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 823.9663719877 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.603568974 A.U. after 14 cycles Convg = 0.4225D-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 -0.000415217 -0.000389225 0.000582331 2 6 0.000012371 -0.000408061 0.000100989 3 6 0.000013847 0.000410419 0.000097855 4 6 -0.000427669 0.000389073 0.000588375 5 1 0.000449621 0.000119272 -0.000053250 6 1 -0.000199801 0.000296608 -0.000342298 7 1 0.000455649 -0.000117810 -0.000050809 8 1 -0.000193176 -0.000299397 -0.000346220 9 6 0.000206801 -0.000272413 -0.000406864 10 1 -0.000637666 0.000161881 0.000146406 11 6 0.000204141 0.000275259 -0.000407041 12 1 -0.000636220 -0.000162783 0.000148503 13 1 0.000118529 -0.000407645 0.000041203 14 1 0.000118312 0.000406796 0.000043839 15 6 0.000289835 -0.000238820 -0.000067745 16 1 -0.000132676 -0.000121399 0.000157744 17 6 0.000292222 0.000242693 -0.000066607 18 1 -0.000132592 0.000120488 0.000158176 19 6 -0.000331202 0.000357450 0.000175823 20 6 -0.000337657 -0.000370531 0.000183530 21 8 0.001140319 -0.000004809 -0.000691369 22 8 0.000071100 -0.000186945 0.000005334 23 8 0.000071129 0.000199899 0.000002094 ------------------------------------------------------------------- Cartesian Forces: Max 0.001140319 RMS 0.000325170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000459456 RMS 0.000079716 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02513 0.00022 0.00086 0.00242 0.00244 Eigenvalues --- 0.00364 0.00411 0.00434 0.00778 0.00844 Eigenvalues --- 0.00864 0.00985 0.00989 0.01111 0.01264 Eigenvalues --- 0.01299 0.01396 0.01560 0.01683 0.01701 Eigenvalues --- 0.01893 0.02051 0.02084 0.02150 0.02283 Eigenvalues --- 0.02670 0.02954 0.03168 0.03478 0.03561 Eigenvalues --- 0.04111 0.04291 0.04485 0.05027 0.06330 Eigenvalues --- 0.06493 0.07069 0.07396 0.09218 0.09419 Eigenvalues --- 0.10304 0.11727 0.13057 0.16679 0.17167 Eigenvalues --- 0.19105 0.20186 0.20667 0.23223 0.23495 Eigenvalues --- 0.23581 0.25491 0.26574 0.26839 0.27599 Eigenvalues --- 0.28655 0.29353 0.31004 0.33929 0.34196 Eigenvalues --- 0.43539 0.65702 0.67906 Eigenvectors required to have negative eigenvalues: R12 R6 R33 R28 R10 1 0.31493 0.31489 0.21863 0.21858 0.18033 R16 R13 R7 R5 R19 1 0.18033 0.15447 0.15435 0.14928 0.14925 RFO step: Lambda0=1.102295918D-09 Lambda=-4.35573774D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00213072 RMS(Int)= 0.00000819 Iteration 2 RMS(Cart)= 0.00000479 RMS(Int)= 0.00000594 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86940 0.00002 0.00000 0.00071 0.00070 2.87010 R2 2.94531 -0.00002 0.00000 0.00062 0.00061 2.94592 R3 2.04039 -0.00043 0.00000 -0.00183 -0.00184 2.03855 R4 2.05117 -0.00046 0.00000 -0.00154 -0.00154 2.04963 R5 5.48552 0.00007 0.00000 0.00547 0.00547 5.49099 R6 4.26916 0.00008 0.00000 0.00368 0.00369 4.27285 R7 4.71863 0.00004 0.00000 0.01671 0.01670 4.73533 R8 2.03060 -0.00028 0.00000 -0.00122 -0.00122 2.02938 R9 2.58853 0.00003 0.00000 0.00027 0.00027 2.58880 R10 5.37118 -0.00012 0.00000 -0.00969 -0.00969 5.36148 R11 2.86942 0.00002 0.00000 0.00069 0.00068 2.87011 R12 4.26894 0.00008 0.00000 0.00398 0.00398 4.27292 R13 4.71932 0.00004 0.00000 0.01646 0.01645 4.73577 R14 2.03060 -0.00028 0.00000 -0.00121 -0.00121 2.02939 R15 2.58856 0.00003 0.00000 0.00024 0.00023 2.58879 R16 5.37019 -0.00013 0.00000 -0.00927 -0.00927 5.36092 R17 2.04038 -0.00043 0.00000 -0.00180 -0.00180 2.03857 R18 2.05116 -0.00046 0.00000 -0.00153 -0.00153 2.04963 R19 5.48540 0.00007 0.00000 0.00593 0.00593 5.49133 R20 4.58815 0.00008 0.00000 -0.00510 -0.00510 4.58305 R21 5.04672 -0.00009 0.00000 -0.01947 -0.01946 5.02726 R22 5.08569 0.00001 0.00000 -0.00710 -0.00711 5.07858 R23 4.58703 0.00008 0.00000 -0.00342 -0.00342 4.58361 R24 5.04108 -0.00008 0.00000 -0.01546 -0.01545 5.02563 R25 5.08805 0.00001 0.00000 -0.00757 -0.00757 5.08048 R26 2.01003 -0.00035 0.00000 -0.00071 -0.00070 2.00933 R27 2.59395 0.00008 0.00000 0.00087 0.00087 2.59482 R28 4.98187 -0.00006 0.00000 0.00293 0.00293 4.98481 R29 5.15126 0.00006 0.00000 0.00474 0.00475 5.15601 R30 2.79979 -0.00019 0.00000 -0.00019 -0.00018 2.79961 R31 5.21249 0.00014 0.00000 0.02052 0.02051 5.23299 R32 2.01003 -0.00035 0.00000 -0.00074 -0.00073 2.00930 R33 4.98165 -0.00006 0.00000 0.00319 0.00319 4.98484 R34 5.15079 0.00006 0.00000 0.00497 0.00498 5.15577 R35 2.79979 -0.00019 0.00000 -0.00023 -0.00022 2.79957 R36 5.21173 0.00014 0.00000 0.02077 0.02076 5.23249 R37 2.02856 -0.00024 0.00000 -0.00068 -0.00068 2.02788 R38 2.64214 -0.00023 0.00000 -0.00103 -0.00104 2.64110 R39 2.02856 -0.00024 0.00000 -0.00068 -0.00068 2.02788 R40 2.63847 -0.00017 0.00000 -0.00143 -0.00142 2.63705 R41 2.25111 -0.00020 0.00000 -0.00014 -0.00014 2.25096 R42 2.63850 -0.00018 0.00000 -0.00142 -0.00141 2.63709 R43 2.25112 -0.00021 0.00000 -0.00013 -0.00014 2.25099 A1 1.96532 -0.00001 0.00000 -0.00027 -0.00027 1.96505 A2 1.94308 -0.00001 0.00000 0.00131 0.00130 1.94438 A3 1.85109 0.00000 0.00000 -0.00137 -0.00138 1.84971 A4 1.94766 0.00004 0.00000 0.00152 0.00152 1.94918 A5 1.89610 -0.00003 0.00000 -0.00232 -0.00233 1.89377 A6 1.53843 0.00001 0.00000 0.00035 0.00035 1.53878 A7 1.85385 0.00001 0.00000 0.00092 0.00093 1.85478 A8 1.43557 -0.00001 0.00000 0.00259 0.00258 1.43816 A9 2.72043 0.00001 0.00000 -0.00107 -0.00108 2.71935 A10 2.14920 -0.00009 0.00000 -0.00126 -0.00126 2.14794 A11 2.02413 0.00000 0.00000 0.00008 0.00008 2.02421 A12 2.08802 0.00001 0.00000 -0.00045 -0.00044 2.08758 A13 1.35522 0.00000 0.00000 -0.00102 -0.00102 1.35419 A14 1.43029 0.00004 0.00000 0.00016 0.00017 1.43046 A15 0.84520 -0.00010 0.00000 -0.00044 -0.00044 0.84475 A16 2.09583 -0.00001 0.00000 -0.00030 -0.00030 2.09553 A17 1.51479 0.00002 0.00000 0.00076 0.00076 1.51555 A18 2.17645 -0.00004 0.00000 0.00180 0.00179 2.17825 A19 2.14927 -0.00009 0.00000 -0.00119 -0.00119 2.14808 A20 2.02408 0.00000 0.00000 0.00013 0.00012 2.02420 A21 2.08815 0.00001 0.00000 -0.00055 -0.00054 2.08760 A22 1.35558 0.00000 0.00000 -0.00107 -0.00107 1.35451 A23 1.43071 0.00004 0.00000 -0.00003 -0.00002 1.43068 A24 0.84526 -0.00010 0.00000 -0.00048 -0.00048 0.84478 A25 2.09581 -0.00001 0.00000 -0.00028 -0.00029 2.09553 A26 1.51417 0.00002 0.00000 0.00103 0.00103 1.51520 A27 2.17660 -0.00004 0.00000 0.00167 0.00166 2.17826 A28 1.96533 -0.00001 0.00000 -0.00028 -0.00028 1.96505 A29 1.94759 0.00004 0.00000 0.00154 0.00154 1.94913 A30 1.89611 -0.00003 0.00000 -0.00236 -0.00237 1.89374 A31 1.53910 0.00001 0.00000 -0.00024 -0.00024 1.53886 A32 1.94314 -0.00001 0.00000 0.00136 0.00135 1.94449 A33 1.85114 0.00000 0.00000 -0.00145 -0.00145 1.84969 A34 1.85379 0.00001 0.00000 0.00097 0.00098 1.85478 A35 1.43501 -0.00001 0.00000 0.00325 0.00325 1.43825 A36 2.72025 0.00001 0.00000 -0.00099 -0.00100 2.71925 A37 1.85640 0.00006 0.00000 -0.00310 -0.00310 1.85330 A38 1.91765 -0.00004 0.00000 -0.00401 -0.00402 1.91363 A39 2.16310 0.00003 0.00000 -0.00185 -0.00185 2.16125 A40 0.87320 -0.00003 0.00000 0.00220 0.00220 0.87541 A41 1.85714 0.00006 0.00000 -0.00393 -0.00393 1.85321 A42 1.91941 -0.00004 0.00000 -0.00536 -0.00537 1.91405 A43 2.16290 0.00003 0.00000 -0.00216 -0.00217 2.16074 A44 0.87349 -0.00003 0.00000 0.00187 0.00187 0.87536 A45 2.10204 0.00005 0.00000 0.00658 0.00657 2.10861 A46 1.60316 -0.00001 0.00000 -0.00021 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0.00015 0.00015 -0.00015 D233 0.31613 -0.00007 0.00000 -0.00064 -0.00064 0.31549 D234 2.02569 -0.00002 0.00000 0.00013 0.00013 2.02582 D235 -1.18546 0.00004 0.00000 0.00121 0.00122 -1.18425 D236 -0.31707 0.00007 0.00000 0.00110 0.00111 -0.31596 D237 -0.00063 0.00000 0.00000 0.00031 0.00031 -0.00032 D238 1.70892 0.00005 0.00000 0.00108 0.00109 1.71001 D239 -2.89451 -0.00001 0.00000 0.00021 0.00022 -2.89429 D240 -2.02612 0.00002 0.00000 0.00010 0.00011 -2.02601 D241 -1.70968 -0.00005 0.00000 -0.00068 -0.00069 -1.71037 D242 -0.00012 0.00000 0.00000 0.00009 0.00009 -0.00004 D243 0.11978 0.00009 0.00000 -0.00092 -0.00092 0.11886 D244 -1.07959 -0.00006 0.00000 -0.00818 -0.00819 -1.08778 D245 1.08631 0.00010 0.00000 0.00303 0.00304 1.08935 D246 -0.11305 -0.00004 0.00000 -0.00423 -0.00424 -0.11729 D247 -2.03823 0.00013 0.00000 0.00354 0.00354 -2.03469 D248 3.04559 -0.00001 0.00000 -0.00373 -0.00374 3.04185 D249 -0.12145 -0.00009 0.00000 0.00164 0.00164 -0.11981 D250 1.07922 0.00006 0.00000 0.00832 0.00832 1.08754 D251 -1.08780 -0.00010 0.00000 -0.00231 -0.00231 -1.09011 D252 0.11287 0.00004 0.00000 0.00436 0.00437 0.11724 D253 2.03672 -0.00013 0.00000 -0.00282 -0.00282 2.03390 D254 -3.04580 0.00001 0.00000 0.00385 0.00386 -3.04194 Item Value Threshold Converged? Maximum Force 0.000459 0.000450 NO RMS Force 0.000080 0.000300 YES Maximum Displacement 0.019170 0.001800 NO RMS Displacement 0.002131 0.001200 NO Predicted change in Energy=-2.193024D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.932782 -0.780130 1.457289 2 6 0 1.386976 -1.361837 0.129865 3 6 0 1.384122 1.363863 0.132356 4 6 0 0.931069 0.778781 1.458689 5 1 0 -0.023667 -1.179961 1.755696 6 1 0 1.649547 -1.124253 2.195001 7 1 0 -0.026289 1.175927 1.757821 8 1 0 1.647049 1.123118 2.197070 9 6 0 -0.352445 -0.686185 -1.147033 10 1 0 -0.028504 -1.319340 -1.937452 11 6 0 -0.353666 0.686935 -1.146150 12 1 0 -0.030704 1.321660 -1.935693 13 1 0 1.255176 2.423764 0.017201 14 1 0 1.260246 -2.421787 0.012772 15 6 0 2.322308 0.701480 -0.614483 16 1 0 2.888579 1.229122 -1.357783 17 6 0 2.323760 -0.696127 -0.615777 18 1 0 2.891102 -1.221202 -1.360079 19 6 0 -1.421362 1.143320 -0.226103 20 6 0 -1.419287 -1.145562 -0.227453 21 8 0 -1.959537 -0.001943 0.362167 22 8 0 -1.806339 2.237383 0.045334 23 8 0 -1.802234 -2.240652 0.042768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518793 0.000000 3 C 2.560442 2.725703 0.000000 4 C 1.558913 2.560444 1.518795 0.000000 5 H 1.078752 2.160166 3.329887 2.199183 0.000000 6 H 1.084615 2.095274 3.242788 2.163308 1.730819 7 H 2.199157 3.329835 2.160258 1.078767 2.355891 8 H 2.163286 3.242835 2.095264 1.084620 2.879284 9 C 2.905706 2.261097 2.975769 3.253202 2.962726 10 H 3.569186 2.505831 3.671403 4.105688 3.695781 11 C 3.253479 2.975822 2.261132 2.905885 3.466253 12 H 4.105868 3.671172 2.506061 3.569532 4.459205 13 H 3.527425 3.789570 1.073908 2.211087 4.200553 14 H 2.211086 1.073902 3.789564 3.527417 2.495666 15 C 2.901412 2.384571 1.369931 2.497912 3.828990 16 H 3.973269 3.343797 2.121806 3.459360 4.896796 17 C 2.497895 1.369933 2.384572 2.901440 3.371705 18 H 3.459353 2.121816 3.343786 3.973300 4.266805 19 C 3.474976 3.780117 2.836877 2.916392 3.358380 20 C 2.916183 2.837175 3.779654 3.474240 2.425246 21 O 3.189103 3.619727 3.619157 3.188651 2.660309 22 O 4.312979 4.812358 3.309026 3.408591 4.216812 23 O 3.407977 3.309223 4.811800 4.311932 2.687469 6 7 8 9 10 6 H 0.000000 7 H 2.879301 0.000000 8 H 2.247373 1.730834 0.000000 9 C 3.920340 3.465836 4.295879 0.000000 10 H 4.464424 4.458857 5.085996 1.063290 0.000000 11 C 4.296109 2.962995 3.920489 1.373121 2.181061 12 H 5.086095 3.696391 4.464751 2.181042 2.641002 13 H 4.181718 2.495798 2.568477 3.689400 4.413540 14 H 2.568516 4.200466 4.181761 2.637846 2.584500 15 C 3.417470 3.371769 2.922085 3.059988 3.370501 16 H 4.438000 4.266881 3.766910 3.770550 3.916637 17 C 2.922041 3.829006 3.417558 2.728443 2.769181 18 H 3.766888 4.896804 4.438109 3.294271 2.977766 19 C 4.520410 2.425541 3.909900 2.310364 3.306579 20 C 3.909792 3.357241 4.519694 1.481488 2.211012 21 O 4.200517 2.659451 4.200011 2.308380 3.279127 22 O 5.278713 2.688472 4.218701 3.476032 4.443244 23 O 4.218203 4.215258 5.277643 2.435956 2.813575 11 12 13 14 15 11 C 0.000000 12 H 1.063277 0.000000 13 H 2.637865 2.584940 0.000000 14 H 3.689439 4.413214 4.845556 0.000000 15 C 2.728317 2.768914 2.122276 3.358008 0.000000 16 H 3.294071 2.977374 2.446580 4.225994 1.073110 17 C 3.059864 3.370036 3.358014 2.122271 1.397609 18 H 3.770314 3.915919 4.225982 2.446592 2.139193 19 C 1.481468 2.210980 2.977010 4.467446 3.789607 20 C 2.310324 3.306574 4.466844 2.977643 4.190571 21 O 2.308332 3.279098 4.041960 4.042861 4.447791 22 O 2.435936 2.813520 3.067312 5.577891 4.454220 23 O 3.476009 4.443275 5.577203 3.067978 5.108812 16 17 18 19 20 16 H 0.000000 17 C 2.139200 0.000000 18 H 2.450326 1.073110 0.000000 19 C 4.456865 4.190626 5.047197 0.000000 20 C 5.047225 3.789879 4.457355 2.288883 0.000000 21 O 5.289421 4.448022 5.289746 1.395465 1.395488 22 O 5.002757 5.108842 6.000245 1.191159 3.415924 23 O 6.000383 4.454555 5.003464 3.415937 1.191172 21 22 23 21 O 0.000000 22 O 2.266811 0.000000 23 O 2.266843 4.478038 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 -0.941507 0.779901 1.440955 2 6 0 -1.373655 1.362643 0.106642 3 6 0 -1.372714 -1.363060 0.107672 4 6 0 -0.940887 -0.779012 1.441520 5 1 0 0.010237 1.178905 1.755096 6 1 0 -1.669938 1.124122 2.167103 7 1 0 0.011206 -1.176985 1.755961 8 1 0 -1.669016 -1.123251 2.167970 9 6 0 0.385836 0.686473 -1.142175 10 1 0 0.075227 1.320281 -1.937408 11 6 0 0.386100 -0.686648 -1.142032 12 1 0 0.075585 -1.320720 -1.937073 13 1 0 -1.242639 -2.422988 -0.005958 14 1 0 -1.244310 2.422567 -0.007789 15 6 0 -2.298175 -0.699620 -0.653958 16 1 0 -2.852646 -1.226465 -1.406661 17 6 0 -2.298646 0.697988 -0.654504 18 1 0 -2.853449 1.223860 -1.407642 19 6 0 1.438380 -1.144273 -0.204997 20 6 0 1.437898 1.144610 -0.205114 21 8 0 1.967703 0.000296 0.392580 22 8 0 1.818141 -2.238751 0.072060 23 8 0 1.817151 2.239287 0.071904 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2024667 0.9006093 0.6863887 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 824.2607480327 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.603590954 A.U. after 11 cycles Convg = 0.3346D-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 0.000103984 0.000128136 -0.000108885 2 6 0.000032325 0.000033990 0.000065504 3 6 0.000025848 -0.000020615 0.000061771 4 6 0.000100866 -0.000135305 -0.000101408 5 1 -0.000131191 -0.000051717 0.000067765 6 1 0.000048566 -0.000056616 0.000089195 7 1 -0.000124078 0.000051068 0.000055333 8 1 0.000044896 0.000058719 0.000086432 9 6 -0.000021344 0.000153637 -0.000041436 10 1 -0.000035807 -0.000006513 -0.000010817 11 6 -0.000008635 -0.000155118 -0.000034726 12 1 -0.000031605 0.000013931 -0.000016802 13 1 -0.000000192 0.000055214 -0.000016782 14 1 -0.000000638 -0.000059244 -0.000016257 15 6 -0.000040602 0.000079593 0.000015932 16 1 0.000010695 0.000017814 -0.000024369 17 6 -0.000042677 -0.000083132 0.000015204 18 1 0.000011461 -0.000018710 -0.000023509 19 6 -0.000020629 0.000054899 -0.000033653 20 6 -0.000022919 -0.000071153 -0.000029215 21 8 0.000041764 -0.000015455 -0.000012170 22 8 0.000028453 0.000020161 0.000009231 23 8 0.000031461 0.000006415 0.000003664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155118 RMS 0.000061046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000112132 RMS 0.000014282 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02516 0.00022 0.00086 0.00242 0.00244 Eigenvalues --- 0.00360 0.00411 0.00433 0.00758 0.00836 Eigenvalues --- 0.00864 0.00985 0.00988 0.01111 0.01264 Eigenvalues --- 0.01297 0.01396 0.01560 0.01683 0.01704 Eigenvalues --- 0.01893 0.02051 0.02084 0.02150 0.02282 Eigenvalues --- 0.02669 0.02953 0.03167 0.03477 0.03560 Eigenvalues --- 0.04109 0.04290 0.04483 0.05026 0.06328 Eigenvalues --- 0.06491 0.07068 0.07392 0.09218 0.09418 Eigenvalues --- 0.10301 0.11726 0.13044 0.16677 0.17165 Eigenvalues --- 0.19098 0.20178 0.20669 0.23223 0.23495 Eigenvalues --- 0.23580 0.25490 0.26564 0.26833 0.27597 Eigenvalues --- 0.28654 0.29365 0.30997 0.33929 0.34198 Eigenvalues --- 0.43537 0.65701 0.67905 Eigenvectors required to have negative eigenvalues: R12 R6 R33 R28 R16 1 0.31598 0.31588 0.21965 0.21957 0.17734 R10 R13 R7 R19 R5 1 0.17721 0.15927 0.15923 0.15083 0.15072 RFO step: Lambda0=1.399518587D-07 Lambda=-7.86990432D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025674 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87010 0.00001 0.00000 0.00001 0.00001 2.87011 R2 2.94592 0.00000 0.00000 -0.00012 -0.00012 2.94580 R3 2.03855 0.00011 0.00000 0.00056 0.00056 2.03911 R4 2.04963 0.00011 0.00000 0.00037 0.00037 2.05000 R5 5.49099 0.00003 0.00000 0.00109 0.00109 5.49208 R6 4.27285 0.00002 0.00000 -0.00046 -0.00046 4.27239 R7 4.73533 0.00002 0.00000 0.00136 0.00136 4.73670 R8 2.02938 0.00003 0.00000 0.00017 0.00017 2.02955 R9 2.58880 -0.00002 0.00000 0.00019 0.00019 2.58899 R10 5.36148 0.00001 0.00000 -0.00171 -0.00171 5.35978 R11 2.87011 0.00001 0.00000 0.00002 0.00002 2.87013 R12 4.27292 0.00002 0.00000 -0.00051 -0.00051 4.27241 R13 4.73577 0.00002 0.00000 0.00116 0.00116 4.73693 R14 2.02939 0.00003 0.00000 0.00017 0.00017 2.02956 R15 2.58879 -0.00001 0.00000 0.00020 0.00020 2.58899 R16 5.36092 0.00001 0.00000 -0.00142 -0.00142 5.35950 R17 2.03857 0.00011 0.00000 0.00052 0.00052 2.03909 R18 2.04963 0.00011 0.00000 0.00036 0.00036 2.04999 R19 5.49133 0.00003 0.00000 0.00083 0.00083 5.49215 R20 4.58305 0.00001 0.00000 0.00128 0.00128 4.58433 R21 5.02726 -0.00001 0.00000 -0.00044 -0.00044 5.02682 R22 5.07858 -0.00002 0.00000 0.00066 0.00066 5.07924 R23 4.58361 0.00001 0.00000 0.00059 0.00059 4.58420 R24 5.02563 0.00000 0.00000 0.00000 0.00000 5.02563 R25 5.08048 -0.00001 0.00000 -0.00070 -0.00070 5.07977 R26 2.00933 -0.00001 0.00000 0.00008 0.00008 2.00940 R27 2.59482 -0.00003 0.00000 -0.00008 -0.00008 2.59474 R28 4.98481 0.00003 0.00000 -0.00032 -0.00032 4.98448 R29 5.15601 -0.00001 0.00000 -0.00092 -0.00092 5.15509 R30 2.79961 0.00001 0.00000 -0.00008 -0.00008 2.79952 R31 5.23299 0.00000 0.00000 0.00069 0.00069 5.23368 R32 2.00930 0.00000 0.00000 0.00010 0.00010 2.00940 R33 4.98484 0.00003 0.00000 -0.00036 -0.00036 4.98449 R34 5.15577 -0.00001 0.00000 -0.00078 -0.00078 5.15500 R35 2.79957 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0.00001 0.00000 0.00007 0.00007 -0.87273 D200 0.25891 0.00002 0.00000 0.00032 0.00032 0.25923 D201 1.74244 0.00001 0.00000 -0.00021 -0.00021 1.74223 D202 -1.37941 0.00001 0.00000 0.00016 0.00016 -1.37925 D203 -0.49993 0.00000 0.00000 -0.00012 -0.00012 -0.50005 D204 -2.54654 -0.00001 0.00000 -0.00005 -0.00005 -2.54660 D205 1.60766 0.00000 0.00000 -0.00003 -0.00003 1.60763 D206 2.12929 0.00000 0.00000 -0.00019 -0.00019 2.12910 D207 0.00031 0.00000 0.00000 -0.00016 -0.00016 0.00015 D208 -1.45830 0.00000 0.00000 -0.00011 -0.00011 -1.45841 D209 2.69590 0.00001 0.00000 -0.00008 -0.00008 2.69582 D210 -2.18880 0.00001 0.00000 -0.00027 -0.00027 -2.18907 D211 1.96540 0.00001 0.00000 -0.00025 -0.00025 1.96515 D212 0.03100 0.00000 0.00000 0.00002 0.00002 0.03102 D213 -1.45162 0.00000 0.00000 0.00011 0.00011 -1.45151 D214 1.67026 0.00000 0.00000 -0.00032 -0.00032 1.66994 D215 1.55314 0.00000 0.00000 -0.00001 -0.00001 1.55313 D216 0.07052 0.00000 0.00000 0.00008 0.00008 0.07060 D217 -3.09077 0.00000 0.00000 -0.00035 -0.00035 -3.09113 D218 -2.02127 0.00000 0.00000 -0.00063 -0.00063 -2.02190 D219 2.77930 0.00000 0.00000 -0.00054 -0.00054 2.77875 D220 -0.38200 0.00000 0.00000 -0.00098 -0.00098 -0.38298 D221 -0.76602 -0.00001 0.00000 -0.00001 -0.00001 -0.76603 D222 -2.24864 -0.00001 0.00000 0.00008 0.00008 -2.24856 D223 0.87325 -0.00001 0.00000 -0.00035 -0.00035 0.87289 D224 -0.25991 -0.00001 0.00000 0.00018 0.00018 -0.25973 D225 -1.74253 -0.00001 0.00000 0.00027 0.00027 -1.74226 D226 1.37936 -0.00001 0.00000 -0.00016 -0.00016 1.37919 D227 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D228 0.86825 0.00001 0.00000 0.00019 0.00019 0.86844 D229 1.18389 0.00001 0.00000 0.00028 0.00028 1.18417 D230 2.89422 0.00000 0.00000 -0.00018 -0.00018 2.89405 D231 -0.86844 -0.00001 0.00000 -0.00010 -0.00010 -0.86854 D232 -0.00015 0.00000 0.00000 0.00008 0.00008 -0.00007 D233 0.31549 0.00000 0.00000 0.00017 0.00017 0.31566 D234 2.02582 -0.00001 0.00000 -0.00028 -0.00028 2.02553 D235 -1.18425 -0.00001 0.00000 -0.00010 -0.00010 -1.18435 D236 -0.31596 0.00000 0.00000 0.00008 0.00008 -0.31588 D237 -0.00032 0.00000 0.00000 0.00017 0.00017 -0.00015 D238 1.71001 -0.00001 0.00000 -0.00028 -0.00028 1.70973 D239 -2.89429 0.00000 0.00000 0.00020 0.00020 -2.89410 D240 -2.02601 0.00001 0.00000 0.00038 0.00038 -2.02563 D241 -1.71037 0.00001 0.00000 0.00047 0.00047 -1.70990 D242 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D243 0.11886 0.00001 0.00000 0.00036 0.00036 0.11922 D244 -1.08778 0.00000 0.00000 -0.00043 -0.00043 -1.08821 D245 1.08935 0.00001 0.00000 0.00059 0.00059 1.08994 D246 -0.11729 0.00000 0.00000 -0.00020 -0.00020 -0.11749 D247 -2.03469 0.00001 0.00000 0.00098 0.00098 -2.03371 D248 3.04185 0.00000 0.00000 0.00019 0.00019 3.04204 D249 -0.11981 0.00000 0.00000 0.00017 0.00017 -0.11964 D250 1.08754 0.00000 0.00000 0.00057 0.00057 1.08811 D251 -1.09011 -0.00001 0.00000 -0.00016 -0.00016 -1.09027 D252 0.11724 0.00000 0.00000 0.00023 0.00023 0.11748 D253 2.03390 -0.00001 0.00000 -0.00049 -0.00049 2.03341 D254 -3.04194 0.00000 0.00000 -0.00009 -0.00009 -3.04203 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001603 0.001800 YES RMS Displacement 0.000257 0.001200 YES Predicted change in Energy=-3.235209D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5188 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5589 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0788 -DE/DX = 0.0001 ! ! R4 R(1,6) 1.0846 -DE/DX = 0.0001 ! ! R5 R(1,9) 2.9057 -DE/DX = 0.0 ! ! R6 R(2,9) 2.2611 -DE/DX = 0.0 ! ! R7 R(2,10) 2.5058 -DE/DX = 0.0 ! ! R8 R(2,14) 1.0739 -DE/DX = 0.0 ! ! R9 R(2,17) 1.3699 -DE/DX = 0.0 ! ! R10 R(2,20) 2.8372 -DE/DX = 0.0 ! ! R11 R(3,4) 1.5188 -DE/DX = 0.0 ! ! R12 R(3,11) 2.2611 -DE/DX = 0.0 ! ! R13 R(3,12) 2.5061 -DE/DX = 0.0 ! ! R14 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R15 R(3,15) 1.3699 -DE/DX = 0.0 ! ! R16 R(3,19) 2.8369 -DE/DX = 0.0 ! ! R17 R(4,7) 1.0788 -DE/DX = 0.0001 ! ! R18 R(4,8) 1.0846 -DE/DX = 0.0001 ! ! R19 R(4,11) 2.9059 -DE/DX = 0.0 ! ! R20 R(5,20) 2.4252 -DE/DX = 0.0 ! ! R21 R(5,21) 2.6603 -DE/DX = 0.0 ! ! R22 R(5,23) 2.6875 -DE/DX = 0.0 ! ! R23 R(7,19) 2.4255 -DE/DX = 0.0 ! ! R24 R(7,21) 2.6595 -DE/DX = 0.0 ! ! R25 R(7,22) 2.6885 -DE/DX = 0.0 ! ! R26 R(9,10) 1.0633 -DE/DX = 0.0 ! ! R27 R(9,11) 1.3731 -DE/DX = 0.0 ! ! R28 R(9,14) 2.6378 -DE/DX = 0.0 ! ! R29 R(9,17) 2.7284 -DE/DX = 0.0 ! ! R30 R(9,20) 1.4815 -DE/DX = 0.0 ! ! R31 R(10,17) 2.7692 -DE/DX = 0.0 ! ! R32 R(11,12) 1.0633 -DE/DX = 0.0 ! ! R33 R(11,13) 2.6379 -DE/DX = 0.0 ! ! R34 R(11,15) 2.7283 -DE/DX = 0.0 ! ! R35 R(11,19) 1.4815 -DE/DX = 0.0 ! ! R36 R(12,15) 2.7689 -DE/DX = 0.0 ! ! R37 R(15,16) 1.0731 -DE/DX = 0.0 ! ! R38 R(15,17) 1.3976 -DE/DX = 0.0001 ! ! R39 R(17,18) 1.0731 -DE/DX = 0.0 ! ! R40 R(19,21) 1.3955 -DE/DX = 0.0 ! ! R41 R(19,22) 1.1912 -DE/DX = 0.0 ! ! R42 R(20,21) 1.3955 -DE/DX = 0.0 ! ! R43 R(20,23) 1.1912 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.5891 -DE/DX = 0.0 ! ! A2 A(2,1,5) 111.4047 -DE/DX = 0.0 ! ! A3 A(2,1,6) 105.9807 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.6798 -DE/DX = 0.0 ! ! A5 A(4,1,6) 108.5053 -DE/DX = 0.0 ! ! A6 A(4,1,9) 88.1655 -DE/DX = 0.0 ! ! A7 A(5,1,6) 106.271 -DE/DX = 0.0 ! ! A8 A(5,1,9) 82.4003 -DE/DX = 0.0 ! ! A9 A(6,1,9) 155.807 -DE/DX = 0.0 ! ! A10 A(1,2,10) 123.0678 -DE/DX = 0.0 ! ! A11 A(1,2,14) 115.9787 -DE/DX = 0.0 ! ! A12 A(1,2,17) 119.6095 -DE/DX = 0.0 ! ! A13 A(1,2,20) 77.5895 -DE/DX = 0.0 ! ! A14 A(10,2,14) 81.9593 -DE/DX = 0.0 ! ! A15 A(10,2,20) 48.4009 -DE/DX = 0.0 ! ! A16 A(14,2,17) 120.0648 -DE/DX = 0.0 ! ! A17 A(14,2,20) 86.8347 -DE/DX = 0.0 ! ! A18 A(17,2,20) 124.8043 -DE/DX = 0.0 ! ! A19 A(4,3,12) 123.0761 -DE/DX = 0.0 ! ! A20 A(4,3,13) 115.9781 -DE/DX = 0.0 ! ! A21 A(4,3,15) 119.6107 -DE/DX = 0.0 ! ! A22 A(4,3,19) 77.6079 -DE/DX = 0.0 ! ! A23 A(12,3,13) 81.9721 -DE/DX = 0.0 ! ! A24 A(12,3,19) 48.4023 -DE/DX = 0.0 ! ! A25 A(13,3,15) 120.065 -DE/DX = 0.0 ! ! A26 A(13,3,19) 86.8147 -DE/DX = 0.0 ! ! A27 A(15,3,19) 124.8052 -DE/DX = 0.0 ! ! A28 A(1,4,3) 112.5888 -DE/DX = 0.0 ! ! A29 A(1,4,7) 111.6769 -DE/DX = 0.0 ! ! A30 A(1,4,8) 108.5032 -DE/DX = 0.0 ! ! A31 A(1,4,11) 88.1705 -DE/DX = 0.0 ! ! A32 A(3,4,7) 111.4111 -DE/DX = 0.0 ! ! A33 A(3,4,8) 105.9795 -DE/DX = 0.0 ! ! A34 A(7,4,8) 106.2709 -DE/DX = 0.0 ! ! A35 A(7,4,11) 82.4057 -DE/DX = 0.0 ! ! A36 A(8,4,11) 155.8013 -DE/DX = 0.0 ! ! A37 A(1,5,20) 106.1862 -DE/DX = 0.0 ! ! A38 A(1,5,21) 109.643 -DE/DX = 0.0 ! ! A39 A(1,5,23) 123.8308 -DE/DX = 0.0 ! ! A40 A(21,5,23) 50.1571 -DE/DX = 0.0 ! ! A41 A(4,7,19) 106.1811 -DE/DX = 0.0 ! ! A42 A(4,7,21) 109.6669 -DE/DX = 0.0 ! ! A43 A(4,7,22) 123.8012 -DE/DX = 0.0 ! ! A44 A(21,7,22) 50.1544 -DE/DX = 0.0 ! ! A45 A(1,9,10) 120.8146 -DE/DX = 0.0 ! ! A46 A(1,9,11) 91.8423 -DE/DX = 0.0 ! ! A47 A(1,9,14) 46.7045 -DE/DX = 0.0 ! ! A48 A(1,9,17) 52.5207 -DE/DX = 0.0 ! ! A49 A(1,9,20) 75.6501 -DE/DX = 0.0 ! ! A50 A(2,9,11) 107.4058 -DE/DX = 0.0 ! ! A51 A(10,9,11) 126.5994 -DE/DX = 0.0 ! ! A52 A(10,9,14) 75.4509 -DE/DX = 0.0 ! ! A53 A(10,9,20) 119.7468 -DE/DX = 0.0 ! ! A54 A(11,9,14) 131.1644 -DE/DX = 0.0 ! ! A55 A(11,9,17) 90.2516 -DE/DX = 0.0 ! ! A56 A(11,9,20) 108.0013 -DE/DX = 0.0 ! ! A57 A(14,9,17) 46.5541 -DE/DX = 0.0 ! ! A58 A(14,9,20) 87.8979 -DE/DX = 0.0 ! ! A59 A(17,9,20) 125.7563 -DE/DX = 0.0 ! ! A60 A(3,11,9) 107.4009 -DE/DX = 0.0 ! ! A61 A(4,11,9) 91.8218 -DE/DX = 0.0 ! ! A62 A(4,11,12) 120.8286 -DE/DX = 0.0 ! ! A63 A(4,11,13) 46.7023 -DE/DX = 0.0 ! ! A64 A(4,11,15) 52.5201 -DE/DX = 0.0 ! ! A65 A(4,11,19) 75.6525 -DE/DX = 0.0 ! ! A66 A(9,11,12) 126.5985 -DE/DX = 0.0 ! ! A67 A(9,11,13) 131.1599 -DE/DX = 0.0 ! ! A68 A(9,11,15) 90.2627 -DE/DX = 0.0 ! ! A69 A(9,11,19) 108.0052 -DE/DX = 0.0 ! ! A70 A(12,11,13) 75.4741 -DE/DX = 0.0 ! ! A71 A(12,11,19) 119.7465 -DE/DX = 0.0 ! ! A72 A(13,11,15) 46.5554 -DE/DX = 0.0 ! ! A73 A(13,11,19) 87.87 -DE/DX = 0.0 ! ! A74 A(15,11,19) 125.7472 -DE/DX = 0.0 ! ! A75 A(3,15,16) 120.0832 -DE/DX = 0.0 ! ! A76 A(3,15,17) 118.9949 -DE/DX = 0.0 ! ! A77 A(11,15,16) 112.6568 -DE/DX = 0.0 ! ! A78 A(11,15,17) 89.7426 -DE/DX = 0.0 ! ! A79 A(12,15,16) 90.4465 -DE/DX = 0.0 ! ! A80 A(12,15,17) 102.9688 -DE/DX = 0.0 ! ! A81 A(16,15,17) 119.3737 -DE/DX = 0.0 ! ! A82 A(2,17,15) 118.9947 -DE/DX = 0.0 ! ! A83 A(2,17,18) 120.0841 -DE/DX = 0.0 ! ! A84 A(9,17,15) 89.7432 -DE/DX = 0.0 ! ! A85 A(9,17,18) 112.6624 -DE/DX = 0.0 ! ! A86 A(10,17,15) 102.9801 -DE/DX = 0.0 ! ! A87 A(10,17,18) 90.4546 -DE/DX = 0.0 ! ! A88 A(15,17,18) 119.373 -DE/DX = 0.0 ! ! A89 A(3,19,7) 47.6862 -DE/DX = 0.0 ! ! A90 A(3,19,21) 113.0745 -DE/DX = 0.0 ! ! A91 A(3,19,22) 102.675 -DE/DX = 0.0 ! ! A92 A(7,19,11) 95.6003 -DE/DX = 0.0 ! ! A93 A(11,19,21) 106.6737 -DE/DX = 0.0 ! ! A94 A(11,19,22) 131.1018 -DE/DX = 0.0 ! ! A95 A(21,19,22) 122.215 -DE/DX = 0.0 ! ! A96 A(2,20,5) 47.6816 -DE/DX = 0.0 ! ! A97 A(2,20,21) 113.0903 -DE/DX = 0.0 ! ! A98 A(2,20,23) 102.6699 -DE/DX = 0.0 ! ! A99 A(5,20,9) 95.5992 -DE/DX = 0.0 ! ! A100 A(9,20,21) 106.6746 -DE/DX = 0.0 ! ! A101 A(9,20,23) 131.1008 -DE/DX = 0.0 ! ! A102 A(21,20,23) 122.2151 -DE/DX = 0.0 ! ! A103 A(5,21,7) 52.5726 -DE/DX = 0.0 ! ! A104 A(5,21,19) 107.674 -DE/DX = 0.0 ! ! A105 A(7,21,20) 107.6541 -DE/DX = 0.0 ! ! A106 A(19,21,20) 110.1913 -DE/DX = 0.0 ! ! D1 D(4,1,2,10) -72.9839 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -170.5452 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 32.8322 -DE/DX = 0.0 ! ! D4 D(4,1,2,20) -90.34 -DE/DX = 0.0 ! ! D5 D(5,1,2,10) 53.375 -DE/DX = 0.0 ! ! D6 D(5,1,2,14) -44.1864 -DE/DX = 0.0 ! ! D7 D(5,1,2,17) 159.191 -DE/DX = 0.0 ! ! D8 D(5,1,2,20) 36.0188 -DE/DX = 0.0 ! ! D9 D(6,1,2,10) 168.5442 -DE/DX = 0.0 ! ! D10 D(6,1,2,14) 70.9829 -DE/DX = 0.0 ! ! D11 D(6,1,2,17) -85.6397 -DE/DX = 0.0 ! ! D12 D(6,1,2,20) 151.1881 -DE/DX = 0.0 ! ! D13 D(2,1,4,3) -0.0061 -DE/DX = 0.0 ! ! D14 D(2,1,4,7) 126.2109 -DE/DX = 0.0 ! ! D15 D(2,1,4,8) -116.9842 -DE/DX = 0.0 ! ! D16 D(2,1,4,11) 45.1267 -DE/DX = 0.0 ! ! D17 D(5,1,4,3) -126.2169 -DE/DX = 0.0 ! ! D18 D(5,1,4,7) 0.0 -DE/DX = 0.0 ! ! D19 D(5,1,4,8) 116.805 -DE/DX = 0.0 ! ! D20 D(5,1,4,11) -81.0842 -DE/DX = 0.0 ! ! D21 D(6,1,4,3) 116.975 -DE/DX = 0.0 ! ! D22 D(6,1,4,7) -116.8081 -DE/DX = 0.0 ! ! D23 D(6,1,4,8) -0.0031 -DE/DX = 0.0 ! ! D24 D(6,1,4,11) 162.1077 -DE/DX = 0.0 ! ! D25 D(9,1,4,3) -45.1409 -DE/DX = 0.0 ! ! D26 D(9,1,4,7) 81.076 -DE/DX = 0.0 ! ! D27 D(9,1,4,8) -162.119 -DE/DX = 0.0 ! ! D28 D(9,1,4,11) -0.0081 -DE/DX = 0.0 ! ! D29 D(2,1,5,20) -44.394 -DE/DX = 0.0 ! ! D30 D(2,1,5,21) -77.2653 -DE/DX = 0.0 ! ! D31 D(2,1,5,23) -22.6954 -DE/DX = 0.0 ! ! D32 D(4,1,5,20) 82.4627 -DE/DX = 0.0 ! ! D33 D(4,1,5,21) 49.5914 -DE/DX = 0.0 ! ! D34 D(4,1,5,23) 104.1613 -DE/DX = 0.0 ! ! D35 D(6,1,5,20) -159.3839 -DE/DX = 0.0 ! ! D36 D(6,1,5,21) 167.7447 -DE/DX = 0.0 ! ! D37 D(6,1,5,23) -137.6853 -DE/DX = 0.0 ! ! D38 D(9,1,5,20) -2.5005 -DE/DX = 0.0 ! ! D39 D(9,1,5,21) -35.3719 -DE/DX = 0.0 ! ! D40 D(9,1,5,23) 19.1981 -DE/DX = 0.0 ! ! D41 D(4,1,9,10) 135.5593 -DE/DX = 0.0 ! ! D42 D(4,1,9,11) 0.0172 -DE/DX = 0.0 ! ! D43 D(4,1,9,14) 151.0065 -DE/DX = 0.0 ! ! D44 D(4,1,9,17) 88.9213 -DE/DX = 0.0 ! ! D45 D(4,1,9,20) -108.0979 -DE/DX = 0.0 ! ! D46 D(5,1,9,10) -112.283 -DE/DX = 0.0 ! ! D47 D(5,1,9,11) 112.175 -DE/DX = 0.0 ! ! D48 D(5,1,9,14) -96.8357 -DE/DX = 0.0 ! ! D49 D(5,1,9,17) -158.9209 -DE/DX = 0.0 ! ! D50 D(5,1,9,20) 4.0599 -DE/DX = 0.0 ! ! D51 D(6,1,9,10) 0.8436 -DE/DX = 0.0 ! ! D52 D(6,1,9,11) -134.6984 -DE/DX = 0.0 ! ! D53 D(6,1,9,14) 16.2909 -DE/DX = 0.0 ! ! D54 D(6,1,9,17) -45.7943 -DE/DX = 0.0 ! ! D55 D(6,1,9,20) 117.1865 -DE/DX = 0.0 ! ! D56 D(1,2,17,15) -34.9075 -DE/DX = 0.0 ! ! D57 D(1,2,17,18) 159.3668 -DE/DX = 0.0 ! ! D58 D(14,2,17,15) 169.4321 -DE/DX = 0.0 ! ! D59 D(14,2,17,18) 3.7063 -DE/DX = 0.0 ! ! D60 D(20,2,17,15) 60.4857 -DE/DX = 0.0 ! ! D61 D(20,2,17,18) -105.24 -DE/DX = 0.0 ! ! D62 D(1,2,20,5) -19.2292 -DE/DX = 0.0 ! ! D63 D(1,2,20,21) 37.2999 -DE/DX = 0.0 ! ! D64 D(1,2,20,23) -96.317 -DE/DX = 0.0 ! ! D65 D(10,2,20,5) -179.6993 -DE/DX = 0.0 ! ! D66 D(10,2,20,21) -123.1702 -DE/DX = 0.0 ! ! D67 D(10,2,20,23) 103.2129 -DE/DX = 0.0 ! ! D68 D(14,2,20,5) 98.2465 -DE/DX = 0.0 ! ! D69 D(14,2,20,21) 154.7756 -DE/DX = 0.0 ! ! D70 D(14,2,20,23) 21.1587 -DE/DX = 0.0 ! ! D71 D(17,2,20,5) -136.8205 -DE/DX = 0.0 ! ! D72 D(17,2,20,21) -80.2914 -DE/DX = 0.0 ! ! D73 D(17,2,20,23) 146.0918 -DE/DX = 0.0 ! ! D74 D(12,3,4,1) 72.9694 -DE/DX = 0.0 ! ! D75 D(12,3,4,7) -53.3904 -DE/DX = 0.0 ! ! D76 D(12,3,4,8) -168.5621 -DE/DX = 0.0 ! ! D77 D(13,3,4,1) 170.5519 -DE/DX = 0.0 ! ! D78 D(13,3,4,7) 44.1922 -DE/DX = 0.0 ! ! D79 D(13,3,4,8) -70.9795 -DE/DX = 0.0 ! ! D80 D(15,3,4,1) -32.8234 -DE/DX = 0.0 ! ! D81 D(15,3,4,7) -159.1831 -DE/DX = 0.0 ! ! D82 D(15,3,4,8) 85.6452 -DE/DX = 0.0 ! ! D83 D(19,3,4,1) 90.3598 -DE/DX = 0.0 ! ! D84 D(19,3,4,7) -36.0 -DE/DX = 0.0 ! ! D85 D(19,3,4,8) -151.1716 -DE/DX = 0.0 ! ! D86 D(4,3,15,16) -159.3667 -DE/DX = 0.0 ! ! D87 D(4,3,15,17) 34.9072 -DE/DX = 0.0 ! ! D88 D(13,3,15,16) -3.7042 -DE/DX = 0.0 ! ! D89 D(13,3,15,17) -169.4304 -DE/DX = 0.0 ! ! D90 D(19,3,15,16) 105.2133 -DE/DX = 0.0 ! ! D91 D(19,3,15,17) -60.5129 -DE/DX = 0.0 ! ! D92 D(4,3,19,7) 19.2156 -DE/DX = 0.0 ! ! D93 D(4,3,19,21) -37.2528 -DE/DX = 0.0 ! ! D94 D(4,3,19,22) 96.3568 -DE/DX = 0.0 ! ! D95 D(12,3,19,7) 179.6492 -DE/DX = 0.0 ! ! D96 D(12,3,19,21) 123.1807 -DE/DX = 0.0 ! ! D97 D(12,3,19,22) -103.2096 -DE/DX = 0.0 ! ! D98 D(13,3,19,7) -98.2617 -DE/DX = 0.0 ! ! D99 D(13,3,19,21) -154.7302 -DE/DX = 0.0 ! ! D100 D(13,3,19,22) -21.1205 -DE/DX = 0.0 ! ! D101 D(15,3,19,7) 136.8209 -DE/DX = 0.0 ! ! D102 D(15,3,19,21) 80.3525 -DE/DX = 0.0 ! ! D103 D(15,3,19,22) -146.0379 -DE/DX = 0.0 ! ! D104 D(1,4,7,19) -82.5007 -DE/DX = 0.0 ! ! D105 D(1,4,7,21) -49.623 -DE/DX = 0.0 ! ! D106 D(1,4,7,22) -104.2045 -DE/DX = 0.0 ! ! D107 D(3,4,7,19) 44.3584 -DE/DX = 0.0 ! ! D108 D(3,4,7,21) 77.236 -DE/DX = 0.0 ! ! D109 D(3,4,7,22) 22.6546 -DE/DX = 0.0 ! ! D110 D(8,4,7,19) 159.3501 -DE/DX = 0.0 ! ! D111 D(8,4,7,21) -167.7723 -DE/DX = 0.0 ! ! D112 D(8,4,7,22) 137.6463 -DE/DX = 0.0 ! ! D113 D(11,4,7,19) 2.4706 -DE/DX = 0.0 ! ! D114 D(11,4,7,21) 35.3483 -DE/DX = 0.0 ! ! D115 D(11,4,7,22) -19.2331 -DE/DX = 0.0 ! ! D116 D(1,4,11,9) 0.0172 -DE/DX = 0.0 ! ! D117 D(1,4,11,12) -135.5146 -DE/DX = 0.0 ! ! D118 D(1,4,11,13) -151.0046 -DE/DX = 0.0 ! ! D119 D(1,4,11,15) -88.9165 -DE/DX = 0.0 ! ! D120 D(1,4,11,19) 108.1416 -DE/DX = 0.0 ! ! D121 D(7,4,11,9) -112.1362 -DE/DX = 0.0 ! ! D122 D(7,4,11,12) 112.332 -DE/DX = 0.0 ! ! D123 D(7,4,11,13) 96.8419 -DE/DX = 0.0 ! ! D124 D(7,4,11,15) 158.93 -DE/DX = 0.0 ! ! D125 D(7,4,11,19) -4.0119 -DE/DX = 0.0 ! ! D126 D(8,4,11,9) 134.7293 -DE/DX = 0.0 ! ! D127 D(8,4,11,12) -0.8025 -DE/DX = 0.0 ! ! D128 D(8,4,11,13) -16.2926 -DE/DX = 0.0 ! ! D129 D(8,4,11,15) 45.7955 -DE/DX = 0.0 ! ! D130 D(8,4,11,19) -117.1464 -DE/DX = 0.0 ! ! D131 D(1,5,20,2) 28.135 -DE/DX = 0.0 ! ! D132 D(1,5,20,9) 4.889 -DE/DX = 0.0 ! ! D133 D(1,5,21,7) -52.1218 -DE/DX = 0.0 ! ! D134 D(1,5,21,19) -15.4812 -DE/DX = 0.0 ! ! D135 D(23,5,21,7) -170.2911 -DE/DX = 0.0 ! ! D136 D(23,5,21,19) -133.6504 -DE/DX = 0.0 ! ! D137 D(4,7,19,3) -28.1153 -DE/DX = 0.0 ! ! D138 D(4,7,19,11) -4.8309 -DE/DX = 0.0 ! ! D139 D(4,7,21,5) 52.1334 -DE/DX = 0.0 ! ! D140 D(4,7,21,20) 15.5441 -DE/DX = 0.0 ! ! D141 D(22,7,21,5) 170.2462 -DE/DX = 0.0 ! ! D142 D(22,7,21,20) 133.657 -DE/DX = 0.0 ! ! D143 D(17,9,10,2) 28.6488 -DE/DX = 0.0 ! ! D144 D(1,9,11,3) 27.4123 -DE/DX = 0.0 ! ! D145 D(1,9,11,4) -0.0092 -DE/DX = 0.0 ! ! D146 D(1,9,11,12) 131.4641 -DE/DX = 0.0 ! ! D147 D(1,9,11,13) 27.9174 -DE/DX = 0.0 ! ! D148 D(1,9,11,15) 52.4987 -DE/DX = 0.0 ! ! D149 D(1,9,11,19) -75.5106 -DE/DX = 0.0 ! ! D150 D(2,9,11,3) -0.0225 -DE/DX = 0.0 ! ! D151 D(2,9,11,4) -27.4441 -DE/DX = 0.0 ! ! D152 D(2,9,11,12) 104.0293 -DE/DX = 0.0 ! ! D153 D(2,9,11,13) 0.4825 -DE/DX = 0.0 ! ! D154 D(2,9,11,15) 25.0639 -DE/DX = 0.0 ! ! D155 D(2,9,11,19) -102.9455 -DE/DX = 0.0 ! ! D156 D(10,9,11,3) -104.0626 -DE/DX = 0.0 ! ! D157 D(10,9,11,4) -131.4842 -DE/DX = 0.0 ! ! D158 D(10,9,11,12) -0.0108 -DE/DX = 0.0 ! ! D159 D(10,9,11,13) -103.5575 -DE/DX = 0.0 ! ! D160 D(10,9,11,15) -78.9762 -DE/DX = 0.0 ! ! D161 D(10,9,11,19) 153.0145 -DE/DX = 0.0 ! ! D162 D(14,9,11,3) -0.5486 -DE/DX = 0.0 ! ! D163 D(14,9,11,4) -27.9702 -DE/DX = 0.0 ! ! D164 D(14,9,11,12) 103.5032 -DE/DX = 0.0 ! ! D165 D(14,9,11,13) -0.0436 -DE/DX = 0.0 ! ! D166 D(14,9,11,15) 24.5378 -DE/DX = 0.0 ! ! D167 D(14,9,11,19) -103.4715 -DE/DX = 0.0 ! ! D168 D(17,9,11,3) -25.0954 -DE/DX = 0.0 ! ! D169 D(17,9,11,4) -52.517 -DE/DX = 0.0 ! ! D170 D(17,9,11,12) 78.9564 -DE/DX = 0.0 ! ! D171 D(17,9,11,13) -24.5903 -DE/DX = 0.0 ! ! D172 D(17,9,11,15) -0.009 -DE/DX = 0.0 ! ! D173 D(17,9,11,19) -128.0183 -DE/DX = 0.0 ! ! D174 D(20,9,11,3) 102.9181 -DE/DX = 0.0 ! ! D175 D(20,9,11,4) 75.4965 -DE/DX = 0.0 ! ! D176 D(20,9,11,12) -153.0301 -DE/DX = 0.0 ! ! D177 D(20,9,11,13) 103.4232 -DE/DX = 0.0 ! ! D178 D(20,9,11,15) 128.0045 -DE/DX = 0.0 ! ! D179 D(20,9,11,19) -0.0048 -DE/DX = 0.0 ! ! D180 D(1,9,17,15) -92.1111 -DE/DX = 0.0 ! ! D181 D(1,9,17,18) 145.906 -DE/DX = 0.0 ! ! D182 D(11,9,17,15) 0.0176 -DE/DX = 0.0 ! ! D183 D(11,9,17,18) -121.9653 -DE/DX = 0.0 ! ! D184 D(14,9,17,15) -154.4659 -DE/DX = 0.0 ! ! D185 D(14,9,17,18) 83.5512 -DE/DX = 0.0 ! ! D186 D(20,9,17,15) -112.5631 -DE/DX = 0.0 ! ! D187 D(20,9,17,18) 125.454 -DE/DX = 0.0 ! ! D188 D(1,9,20,5) -1.7973 -DE/DX = 0.0 ! ! D189 D(1,9,20,21) 83.2024 -DE/DX = 0.0 ! ! D190 D(1,9,20,23) -95.6662 -DE/DX = 0.0 ! ! D191 D(10,9,20,5) 115.7715 -DE/DX = 0.0 ! ! D192 D(10,9,20,21) -159.2288 -DE/DX = 0.0 ! ! D193 D(10,9,20,23) 21.9026 -DE/DX = 0.0 ! ! D194 D(11,9,20,5) -89.0325 -DE/DX = 0.0 ! ! D195 D(11,9,20,21) -4.0327 -DE/DX = 0.0 ! ! D196 D(11,9,20,23) 177.0987 -DE/DX = 0.0 ! ! D197 D(14,9,20,5) 43.8612 -DE/DX = 0.0 ! ! D198 D(14,9,20,21) 128.861 -DE/DX = 0.0 ! ! D199 D(14,9,20,23) -50.0076 -DE/DX = 0.0 ! ! D200 D(17,9,20,5) 14.8346 -DE/DX = 0.0 ! ! D201 D(17,9,20,21) 99.8344 -DE/DX = 0.0 ! ! D202 D(17,9,20,23) -79.0342 -DE/DX = 0.0 ! ! D203 D(15,11,12,3) -28.6441 -DE/DX = 0.0 ! ! D204 D(4,11,15,16) -145.9061 -DE/DX = 0.0 ! ! D205 D(4,11,15,17) 92.1119 -DE/DX = 0.0 ! ! D206 D(9,11,15,16) 121.9995 -DE/DX = 0.0 ! ! D207 D(9,11,15,17) 0.0176 -DE/DX = 0.0 ! ! D208 D(13,11,15,16) -83.5544 -DE/DX = 0.0 ! ! D209 D(13,11,15,17) 154.4636 -DE/DX = 0.0 ! ! D210 D(19,11,15,16) -125.4089 -DE/DX = 0.0 ! ! D211 D(19,11,15,17) 112.6091 -DE/DX = 0.0 ! ! D212 D(4,11,19,7) 1.776 -DE/DX = 0.0 ! ! D213 D(4,11,19,21) -83.1719 -DE/DX = 0.0 ! ! D214 D(4,11,19,22) 95.699 -DE/DX = 0.0 ! ! D215 D(9,11,19,7) 88.9886 -DE/DX = 0.0 ! ! D216 D(9,11,19,21) 4.0407 -DE/DX = 0.0 ! ! D217 D(9,11,19,22) -177.0884 -DE/DX = 0.0 ! ! D218 D(12,11,19,7) -115.8102 -DE/DX = 0.0 ! ! D219 D(12,11,19,21) 159.2419 -DE/DX = 0.0 ! ! D220 D(12,11,19,22) -21.8871 -DE/DX = 0.0 ! ! D221 D(13,11,19,7) -43.8898 -DE/DX = 0.0 ! ! D222 D(13,11,19,21) -128.8377 -DE/DX = 0.0 ! ! D223 D(13,11,19,22) 50.0333 -DE/DX = 0.0 ! ! D224 D(15,11,19,7) -14.8918 -DE/DX = 0.0 ! ! D225 D(15,11,19,21) -99.8397 -DE/DX = 0.0 ! ! D226 D(15,11,19,22) 79.0312 -DE/DX = 0.0 ! ! D227 D(3,15,17,2) -0.0019 -DE/DX = 0.0 ! ! D228 D(3,15,17,9) 49.7471 -DE/DX = 0.0 ! ! D229 D(3,15,17,10) 67.832 -DE/DX = 0.0 ! ! D230 D(3,15,17,18) 165.8268 -DE/DX = 0.0 ! ! D231 D(11,15,17,2) -49.7578 -DE/DX = 0.0 ! ! D232 D(11,15,17,9) -0.0089 -DE/DX = 0.0 ! ! D233 D(11,15,17,10) 18.0761 -DE/DX = 0.0 ! ! D234 D(11,15,17,18) 116.0709 -DE/DX = 0.0 ! ! D235 D(12,15,17,2) -67.8523 -DE/DX = 0.0 ! ! D236 D(12,15,17,9) -18.1033 -DE/DX = 0.0 ! ! D237 D(12,15,17,10) -0.0184 -DE/DX = 0.0 ! ! D238 D(12,15,17,18) 97.9764 -DE/DX = 0.0 ! ! D239 D(16,15,17,2) -165.8308 -DE/DX = 0.0 ! ! D240 D(16,15,17,9) -116.0818 -DE/DX = 0.0 ! ! D241 D(16,15,17,10) -97.9968 -DE/DX = 0.0 ! ! D242 D(16,15,17,18) -0.0021 -DE/DX = 0.0 ! ! D243 D(3,19,21,5) 6.8103 -DE/DX = 0.0 ! ! D244 D(3,19,21,20) -62.3253 -DE/DX = 0.0 ! ! D245 D(11,19,21,5) 62.4151 -DE/DX = 0.0 ! ! D246 D(11,19,21,20) -6.7204 -DE/DX = 0.0 ! ! D247 D(22,19,21,5) -116.5793 -DE/DX = 0.0 ! ! D248 D(22,19,21,20) 174.2852 -DE/DX = 0.0 ! ! D249 D(2,20,21,7) -6.8645 -DE/DX = 0.0 ! ! D250 D(2,20,21,19) 62.3117 -DE/DX = 0.0 ! ! D251 D(9,20,21,7) -62.4586 -DE/DX = 0.0 ! ! D252 D(9,20,21,19) 6.7176 -DE/DX = 0.0 ! ! D253 D(23,20,21,7) 116.5337 -DE/DX = 0.0 ! ! D254 D(23,20,21,19) -174.29 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.932782 -0.780130 1.457289 2 6 0 1.386976 -1.361837 0.129865 3 6 0 1.384122 1.363863 0.132356 4 6 0 0.931069 0.778781 1.458689 5 1 0 -0.023667 -1.179961 1.755696 6 1 0 1.649547 -1.124253 2.195001 7 1 0 -0.026289 1.175927 1.757821 8 1 0 1.647049 1.123118 2.197070 9 6 0 -0.352445 -0.686185 -1.147033 10 1 0 -0.028504 -1.319340 -1.937452 11 6 0 -0.353666 0.686935 -1.146150 12 1 0 -0.030704 1.321660 -1.935693 13 1 0 1.255176 2.423764 0.017201 14 1 0 1.260246 -2.421787 0.012772 15 6 0 2.322308 0.701480 -0.614483 16 1 0 2.888579 1.229122 -1.357783 17 6 0 2.323760 -0.696127 -0.615777 18 1 0 2.891102 -1.221202 -1.360079 19 6 0 -1.421362 1.143320 -0.226103 20 6 0 -1.419287 -1.145562 -0.227453 21 8 0 -1.959537 -0.001943 0.362167 22 8 0 -1.806339 2.237383 0.045334 23 8 0 -1.802234 -2.240652 0.042768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518793 0.000000 3 C 2.560442 2.725703 0.000000 4 C 1.558913 2.560444 1.518795 0.000000 5 H 1.078752 2.160166 3.329887 2.199183 0.000000 6 H 1.084615 2.095274 3.242788 2.163308 1.730819 7 H 2.199157 3.329835 2.160258 1.078767 2.355891 8 H 2.163286 3.242835 2.095264 1.084620 2.879284 9 C 2.905706 2.261097 2.975769 3.253202 2.962726 10 H 3.569186 2.505831 3.671403 4.105688 3.695781 11 C 3.253479 2.975822 2.261132 2.905885 3.466253 12 H 4.105868 3.671172 2.506061 3.569532 4.459205 13 H 3.527425 3.789570 1.073908 2.211087 4.200553 14 H 2.211086 1.073902 3.789564 3.527417 2.495666 15 C 2.901412 2.384571 1.369931 2.497912 3.828990 16 H 3.973269 3.343797 2.121806 3.459360 4.896796 17 C 2.497895 1.369933 2.384572 2.901440 3.371705 18 H 3.459353 2.121816 3.343786 3.973300 4.266805 19 C 3.474976 3.780117 2.836877 2.916392 3.358380 20 C 2.916183 2.837175 3.779654 3.474240 2.425246 21 O 3.189103 3.619727 3.619157 3.188651 2.660309 22 O 4.312979 4.812358 3.309026 3.408591 4.216812 23 O 3.407977 3.309223 4.811800 4.311932 2.687469 6 7 8 9 10 6 H 0.000000 7 H 2.879301 0.000000 8 H 2.247373 1.730834 0.000000 9 C 3.920340 3.465836 4.295879 0.000000 10 H 4.464424 4.458857 5.085996 1.063290 0.000000 11 C 4.296109 2.962995 3.920489 1.373121 2.181061 12 H 5.086095 3.696391 4.464751 2.181042 2.641002 13 H 4.181718 2.495798 2.568477 3.689400 4.413540 14 H 2.568516 4.200466 4.181761 2.637846 2.584500 15 C 3.417470 3.371769 2.922085 3.059988 3.370501 16 H 4.438000 4.266881 3.766910 3.770550 3.916637 17 C 2.922041 3.829006 3.417558 2.728443 2.769181 18 H 3.766888 4.896804 4.438109 3.294271 2.977766 19 C 4.520410 2.425541 3.909900 2.310364 3.306579 20 C 3.909792 3.357241 4.519694 1.481488 2.211012 21 O 4.200517 2.659451 4.200011 2.308380 3.279127 22 O 5.278713 2.688472 4.218701 3.476032 4.443244 23 O 4.218203 4.215258 5.277643 2.435956 2.813575 11 12 13 14 15 11 C 0.000000 12 H 1.063277 0.000000 13 H 2.637865 2.584940 0.000000 14 H 3.689439 4.413214 4.845556 0.000000 15 C 2.728317 2.768914 2.122276 3.358008 0.000000 16 H 3.294071 2.977374 2.446580 4.225994 1.073110 17 C 3.059864 3.370036 3.358014 2.122271 1.397609 18 H 3.770314 3.915919 4.225982 2.446592 2.139193 19 C 1.481468 2.210980 2.977010 4.467446 3.789607 20 C 2.310324 3.306574 4.466844 2.977643 4.190571 21 O 2.308332 3.279098 4.041960 4.042861 4.447791 22 O 2.435936 2.813520 3.067312 5.577891 4.454220 23 O 3.476009 4.443275 5.577203 3.067978 5.108812 16 17 18 19 20 16 H 0.000000 17 C 2.139200 0.000000 18 H 2.450326 1.073110 0.000000 19 C 4.456865 4.190626 5.047197 0.000000 20 C 5.047225 3.789879 4.457355 2.288883 0.000000 21 O 5.289421 4.448022 5.289746 1.395465 1.395488 22 O 5.002757 5.108842 6.000245 1.191159 3.415924 23 O 6.000383 4.454555 5.003464 3.415937 1.191172 21 22 23 21 O 0.000000 22 O 2.266811 0.000000 23 O 2.266843 4.478038 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 -0.941507 0.779901 1.440955 2 6 0 -1.373655 1.362643 0.106642 3 6 0 -1.372714 -1.363060 0.107672 4 6 0 -0.940887 -0.779012 1.441520 5 1 0 0.010237 1.178905 1.755096 6 1 0 -1.669938 1.124122 2.167103 7 1 0 0.011206 -1.176985 1.755961 8 1 0 -1.669016 -1.123251 2.167970 9 6 0 0.385836 0.686473 -1.142175 10 1 0 0.075227 1.320281 -1.937408 11 6 0 0.386100 -0.686648 -1.142032 12 1 0 0.075585 -1.320720 -1.937073 13 1 0 -1.242639 -2.422988 -0.005958 14 1 0 -1.244310 2.422567 -0.007789 15 6 0 -2.298175 -0.699620 -0.653958 16 1 0 -2.852646 -1.226465 -1.406661 17 6 0 -2.298646 0.697988 -0.654504 18 1 0 -2.853449 1.223860 -1.407642 19 6 0 1.438380 -1.144273 -0.204997 20 6 0 1.437898 1.144610 -0.205114 21 8 0 1.967703 0.000296 0.392580 22 8 0 1.818141 -2.238751 0.072060 23 8 0 1.817151 2.239287 0.071904 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2024667 0.9006093 0.6863887 ********************************************************************** 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 -- -20.52377 -20.47537 -20.47487 -11.35487 -11.35395 Alpha occ. eigenvalues -- -11.22298 -11.22231 -11.22168 -11.22129 -11.19547 Alpha occ. eigenvalues -- -11.19509 -11.19397 -11.19361 -1.50662 -1.44281 Alpha occ. eigenvalues -- -1.39053 -1.17840 -1.11764 -1.04656 -1.04308 Alpha occ. eigenvalues -- -0.94136 -0.87702 -0.84842 -0.83777 -0.79476 Alpha occ. eigenvalues -- -0.73202 -0.70685 -0.69608 -0.69209 -0.65798 Alpha occ. eigenvalues -- -0.63649 -0.63104 -0.61810 -0.61490 -0.60938 Alpha occ. eigenvalues -- -0.57841 -0.57403 -0.57263 -0.51830 -0.51780 Alpha occ. eigenvalues -- -0.49787 -0.48470 -0.47221 -0.46049 -0.44081 Alpha occ. eigenvalues -- -0.35533 -0.32321 Alpha virt. eigenvalues -- 0.05801 0.09591 0.21744 0.22486 0.23864 Alpha virt. eigenvalues -- 0.27489 0.28348 0.28731 0.30203 0.30693 Alpha virt. eigenvalues -- 0.33306 0.33927 0.35533 0.36081 0.38319 Alpha virt. eigenvalues -- 0.38936 0.40583 0.41114 0.42104 0.44816 Alpha virt. eigenvalues -- 0.47681 0.49059 0.56541 0.57757 0.64798 Alpha virt. eigenvalues -- 0.67556 0.68333 0.72614 0.83606 0.88136 Alpha virt. eigenvalues -- 0.89031 0.90469 0.93508 0.94385 0.98048 Alpha virt. eigenvalues -- 0.98423 1.00140 1.01712 1.03186 1.03630 Alpha virt. eigenvalues -- 1.07184 1.07851 1.07981 1.10522 1.11755 Alpha virt. eigenvalues -- 1.13161 1.16337 1.18553 1.21666 1.23289 Alpha virt. eigenvalues -- 1.26246 1.26633 1.29430 1.29754 1.30163 Alpha virt. eigenvalues -- 1.32040 1.33769 1.34172 1.35392 1.38452 Alpha virt. eigenvalues -- 1.40049 1.42187 1.43188 1.50876 1.54286 Alpha virt. eigenvalues -- 1.60825 1.64324 1.70224 1.76956 1.77236 Alpha virt. eigenvalues -- 1.82417 1.88873 1.90560 1.93162 1.93637 Alpha virt. eigenvalues -- 1.96290 1.96591 2.00673 2.02863 2.09147 Alpha virt. eigenvalues -- 2.14228 2.16488 2.32294 2.43088 2.51562 Alpha virt. eigenvalues -- 2.64032 3.29674 3.57298 3.74215 3.96338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.494953 0.263961 -0.063614 0.219288 0.380069 0.396886 2 C 0.263961 5.466172 -0.041903 -0.063611 -0.042845 -0.053619 3 C -0.063614 -0.041903 5.466198 0.263960 0.002905 0.003722 4 C 0.219288 -0.063611 0.263960 5.494923 -0.032856 -0.043432 5 H 0.380069 -0.042845 0.002905 -0.032856 0.457507 -0.025155 6 H 0.396886 -0.053619 0.003722 -0.043432 -0.025155 0.472104 7 H -0.032861 0.002904 -0.042833 0.380081 -0.004035 0.001859 8 H -0.043435 0.003722 -0.053618 0.396871 0.001858 -0.006041 9 C -0.015607 0.045822 -0.019615 -0.002608 -0.004791 0.001203 10 H 0.000205 -0.009602 0.000603 0.000012 0.000035 0.000001 11 C -0.002602 -0.019613 0.045841 -0.015601 0.000572 -0.000018 12 H 0.000012 0.000603 -0.009597 0.000205 -0.000008 0.000001 13 H 0.002204 0.000028 0.397139 -0.033051 -0.000038 -0.000021 14 H -0.033052 0.397153 0.000027 0.002204 -0.000602 -0.000868 15 C 0.009922 -0.103394 0.441800 -0.105595 -0.000265 0.000167 16 H -0.000001 0.002528 -0.036917 0.001922 0.000001 -0.000006 17 C -0.105600 0.441805 -0.103395 0.009921 0.003845 -0.001968 18 H 0.001922 -0.036915 0.002528 -0.000001 -0.000026 -0.000026 19 C 0.002130 0.001191 -0.005638 -0.018051 -0.000184 0.000004 20 C -0.018075 -0.005618 0.001192 0.002129 0.002836 0.000034 21 O 0.000839 -0.000438 -0.000441 0.000840 0.000582 0.000026 22 O 0.000035 0.000001 -0.000236 -0.002739 -0.000009 0.000000 23 O -0.002748 -0.000233 0.000001 0.000035 0.003014 -0.000020 7 8 9 10 11 12 1 C -0.032861 -0.043435 -0.015607 0.000205 -0.002602 0.000012 2 C 0.002904 0.003722 0.045822 -0.009602 -0.019613 0.000603 3 C -0.042833 -0.053618 -0.019615 0.000603 0.045841 -0.009597 4 C 0.380081 0.396871 -0.002608 0.000012 -0.015601 0.000205 5 H -0.004035 0.001858 -0.004791 0.000035 0.000572 -0.000008 6 H 0.001859 -0.006041 0.001203 0.000001 -0.000018 0.000001 7 H 0.457489 -0.025151 0.000574 -0.000008 -0.004786 0.000034 8 H -0.025151 0.472112 -0.000018 0.000001 0.001203 0.000001 9 C 0.000574 -0.000018 5.966461 0.395180 0.187585 -0.024575 10 H -0.000008 0.000001 0.395180 0.378350 -0.024576 -0.000121 11 C -0.004786 0.001203 0.187585 -0.024576 5.966502 0.395175 12 H 0.000034 0.000001 -0.024575 -0.000121 0.395175 0.378354 13 H -0.000601 -0.000869 0.000445 -0.000007 -0.009895 0.000215 14 H -0.000038 -0.000021 -0.009891 0.000215 0.000444 -0.000007 15 C 0.003843 -0.001967 -0.030516 -0.000013 -0.026709 -0.005090 16 H -0.000026 -0.000026 -0.000005 0.000000 0.000890 0.000138 17 C -0.000264 0.000166 -0.026703 -0.005090 -0.030526 -0.000013 18 H 0.000001 -0.000006 0.000890 0.000138 -0.000005 0.000000 19 C 0.002822 0.000034 -0.075607 0.002257 0.145232 -0.025825 20 C -0.000186 0.000004 0.145264 -0.025825 -0.075635 0.002258 21 O 0.000597 0.000026 -0.104337 0.001393 -0.104327 0.001393 22 O 0.002995 -0.000020 0.003663 -0.000003 -0.082091 -0.000914 23 O -0.000009 0.000000 -0.082084 -0.000914 0.003662 -0.000003 13 14 15 16 17 18 1 C 0.002204 -0.033052 0.009922 -0.000001 -0.105600 0.001922 2 C 0.000028 0.397153 -0.103394 0.002528 0.441805 -0.036915 3 C 0.397139 0.000027 0.441800 -0.036917 -0.103395 0.002528 4 C -0.033051 0.002204 -0.105595 0.001922 0.009921 -0.000001 5 H -0.000038 -0.000602 -0.000265 0.000001 0.003845 -0.000026 6 H -0.000021 -0.000868 0.000167 -0.000006 -0.001968 -0.000026 7 H -0.000601 -0.000038 0.003843 -0.000026 -0.000264 0.000001 8 H -0.000869 -0.000021 -0.001967 -0.000026 0.000166 -0.000006 9 C 0.000445 -0.009891 -0.030516 -0.000005 -0.026703 0.000890 10 H -0.000007 0.000215 -0.000013 0.000000 -0.005090 0.000138 11 C -0.009895 0.000444 -0.026709 0.000890 -0.030526 -0.000005 12 H 0.000215 -0.000007 -0.005090 0.000138 -0.000013 0.000000 13 H 0.415123 0.000001 -0.036376 -0.002021 0.003161 -0.000032 14 H 0.000001 0.415138 0.003161 -0.000032 -0.036381 -0.002021 15 C -0.036376 0.003161 5.267004 0.404828 0.421767 -0.034957 16 H -0.002021 -0.000032 0.404828 0.422460 -0.034954 -0.001636 17 C 0.003161 -0.036381 0.421767 -0.034954 5.267007 0.404829 18 H -0.000032 -0.002021 -0.034957 -0.001636 0.404829 0.422467 19 C 0.000763 -0.000021 0.000025 -0.000020 0.000284 0.000002 20 C -0.000021 0.000761 0.000284 0.000002 0.000026 -0.000020 21 O 0.000022 0.000022 -0.000014 0.000000 -0.000014 0.000000 22 O 0.001403 0.000000 0.000030 0.000000 0.000002 0.000000 23 O 0.000000 0.001398 0.000002 0.000000 0.000030 0.000000 19 20 21 22 23 1 C 0.002130 -0.018075 0.000839 0.000035 -0.002748 2 C 0.001191 -0.005618 -0.000438 0.000001 -0.000233 3 C -0.005638 0.001192 -0.000441 -0.000236 0.000001 4 C -0.018051 0.002129 0.000840 -0.002739 0.000035 5 H -0.000184 0.002836 0.000582 -0.000009 0.003014 6 H 0.000004 0.000034 0.000026 0.000000 -0.000020 7 H 0.002822 -0.000186 0.000597 0.002995 -0.000009 8 H 0.000034 0.000004 0.000026 -0.000020 0.000000 9 C -0.075607 0.145264 -0.104337 0.003663 -0.082084 10 H 0.002257 -0.025825 0.001393 -0.000003 -0.000914 11 C 0.145232 -0.075635 -0.104327 -0.082091 0.003662 12 H -0.025825 0.002258 0.001393 -0.000914 -0.000003 13 H 0.000763 -0.000021 0.000022 0.001403 0.000000 14 H -0.000021 0.000761 0.000022 0.000000 0.001398 15 C 0.000025 0.000284 -0.000014 0.000030 0.000002 16 H -0.000020 0.000002 0.000000 0.000000 0.000000 17 C 0.000284 0.000026 -0.000014 0.000002 0.000030 18 H 0.000002 -0.000020 0.000000 0.000000 0.000000 19 C 4.406648 -0.082192 0.185058 0.565273 -0.001273 20 C -0.082192 4.406657 0.185104 -0.001274 0.565222 21 O 0.185058 0.185104 8.639988 -0.045028 -0.045023 22 O 0.565273 -0.001274 -0.045028 8.142069 -0.000001 23 O -0.001273 0.565222 -0.045023 -0.000001 8.142112 Mulliken atomic charges: 1 1 C -0.454832 2 C -0.248099 3 C -0.248111 4 C -0.454846 5 H 0.257592 6 H 0.255168 7 H 0.257599 8 H 0.255174 9 C -0.350728 10 H 0.287769 11 C -0.350722 12 H 0.287761 13 H 0.262430 14 H 0.262409 15 C -0.207939 16 H 0.242874 17 C -0.207935 18 H 0.242868 19 C 0.897089 20 C 0.897073 21 O -0.716269 22 O -0.583156 23 O -0.583169 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057929 2 C 0.014310 3 C 0.014319 4 C 0.057927 9 C -0.062959 11 C -0.062961 15 C 0.034935 17 C 0.034933 19 C 0.897089 20 C 0.897073 21 O -0.716269 22 O -0.583156 23 O -0.583169 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1847.7721 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5117 Y= -0.0011 Z= -2.2070 Tot= 5.9371 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0138 YY= -84.6367 ZZ= -70.1106 XY= 0.0007 XZ= -2.0838 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7601 YY= -4.3830 ZZ= 10.1431 XY= 0.0007 XZ= -2.0838 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5456 YYY= -0.0162 ZZZ= 1.6736 XYY= -30.7236 XXY= 0.0132 XXZ= -14.3840 XZZ= -0.5373 YZZ= 0.0012 YYZ= -5.9625 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1224.1818 YYYY= -857.5631 ZZZZ= -408.6098 XXXY= 0.0272 XXXZ= 12.9269 YYYX= -0.0077 YYYZ= 0.0013 ZZZX= 7.5805 ZZZY= -0.0043 XXYY= -375.5540 XXZZ= -245.9915 YYZZ= -186.0510 XXYZ= 0.0106 YYXZ= 0.9670 ZZXY= -0.0032 N-N= 8.242607480327D+02 E-N=-3.065642904953D+03 KE= 6.044439927679D+02 1\1\GINC-CX1-7-36-2\FTS\RHF\3-21G\C10H10O3\SCAN-USER-1\30-Oct-2012\0\\ # opt=(calcfc,ts,modredundant,noeigen) freq rhf/3-21g\\EXO UNFROZEN\\0 ,1\C,0.9327816688,-0.7801297801,1.4572893748\C,1.386975678,-1.36183725 96,0.1298649037\C,1.3841223481,1.3638631814,0.1323558978\C,0.931068745 8,0.7787811845,1.4586891943\H,-0.0236668593,-1.1799613777,1.7556958707 \H,1.649546738,-1.1242528443,2.195000505\H,-0.0262885325,1.1759267736, 1.7578211488\H,1.6470485255,1.1231180205,2.1970697953\C,-0.3524447992, -0.6861850868,-1.1470332803\H,-0.0285042011,-1.3193403015,-1.937452423 3\C,-0.353665939,0.6869348264,-1.146150197\H,-0.0307039941,1.321659842 1,-1.9356931636\H,1.2551760336,2.4237641818,0.0172006153\H,1.260246001 1,-2.4217871356,0.0127715635\C,2.3223075542,0.7014799301,-0.6144826494 \H,2.888578756,1.2291217024,-1.3577831851\C,2.3237597193,-0.6961274819 ,-0.6157772488\H,2.8911015255,-1.2212017881,-1.3600785809\C,-1.4213618 115,1.143319856,-0.2261034201\C,-1.4192869613,-1.1455621248,-0.2274528 794\O,-1.959537098,-0.0019432567,0.3621666954\O,-1.8063391736,2.237382 8279,0.0453338783\O,-1.8022336143,-2.2406523196,0.0427679448\\Version= EM64L-G09RevC.01\State=1-A\HF=-605.603591\RMSD=3.346e-09\RMSF=6.105e-0 5\Dipole=2.1822914,0.0023954,-0.8329334\Quadrupole=-4.3297508,-3.25864 17,7.5883925,-0.0009533,1.3561805,-0.0047783\PG=C01 [X(C10H10O3)]\\@ BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME. -- E.P.WHIPPLE Job cpu time: 0 days 0 hours 6 minutes 38.1 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 15:10:51 2012. 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; Structure from the checkpoint file: chk.chk ------------ EXO UNFROZEN ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9327816688,-0.7801297801,1.4572893748 C,0,1.386975678,-1.3618372596,0.1298649037 C,0,1.3841223481,1.3638631814,0.1323558978 C,0,0.9310687458,0.7787811845,1.4586891943 H,0,-0.0236668593,-1.1799613777,1.7556958707 H,0,1.649546738,-1.1242528443,2.195000505 H,0,-0.0262885325,1.1759267736,1.7578211488 H,0,1.6470485255,1.1231180205,2.1970697953 C,0,-0.3524447992,-0.6861850868,-1.1470332803 H,0,-0.0285042011,-1.3193403015,-1.9374524233 C,0,-0.353665939,0.6869348264,-1.146150197 H,0,-0.0307039941,1.3216598421,-1.9356931636 H,0,1.2551760336,2.4237641818,0.0172006153 H,0,1.2602460011,-2.4217871356,0.0127715635 C,0,2.3223075542,0.7014799301,-0.6144826494 H,0,2.888578756,1.2291217024,-1.3577831851 C,0,2.3237597193,-0.6961274819,-0.6157772488 H,0,2.8911015255,-1.2212017881,-1.3600785809 C,0,-1.4213618115,1.143319856,-0.2261034201 C,0,-1.4192869613,-1.1455621248,-0.2274528794 O,0,-1.959537098,-0.0019432567,0.3621666954 O,0,-1.8063391736,2.2373828279,0.0453338783 O,0,-1.8022336143,-2.2406523196,0.0427679448 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5188 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5589 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0788 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0846 calculate D2E/DX2 analytically ! ! R5 R(1,9) 2.9057 calculate D2E/DX2 analytically ! ! R6 R(2,9) 2.2611 calculate D2E/DX2 analytically ! ! R7 R(2,10) 2.5058 calculate D2E/DX2 analytically ! ! R8 R(2,14) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(2,17) 1.3699 calculate D2E/DX2 analytically ! ! R10 R(2,20) 2.8372 calculate D2E/DX2 analytically ! ! R11 R(3,4) 1.5188 calculate D2E/DX2 analytically ! ! R12 R(3,11) 2.2611 calculate D2E/DX2 analytically ! ! R13 R(3,12) 2.5061 calculate D2E/DX2 analytically ! ! R14 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R15 R(3,15) 1.3699 calculate D2E/DX2 analytically ! ! R16 R(3,19) 2.8369 calculate D2E/DX2 analytically ! ! R17 R(4,7) 1.0788 calculate D2E/DX2 analytically ! ! R18 R(4,8) 1.0846 calculate D2E/DX2 analytically ! ! R19 R(4,11) 2.9059 calculate D2E/DX2 analytically ! ! R20 R(5,20) 2.4252 calculate D2E/DX2 analytically ! ! R21 R(5,21) 2.6603 calculate D2E/DX2 analytically ! ! R22 R(5,23) 2.6875 calculate D2E/DX2 analytically ! ! R23 R(7,19) 2.4255 calculate D2E/DX2 analytically ! ! R24 R(7,21) 2.6595 calculate D2E/DX2 analytically ! ! R25 R(7,22) 2.6885 calculate D2E/DX2 analytically ! ! R26 R(9,10) 1.0633 calculate D2E/DX2 analytically ! ! R27 R(9,11) 1.3731 calculate D2E/DX2 analytically ! ! R28 R(9,14) 2.6378 calculate D2E/DX2 analytically ! ! R29 R(9,17) 2.7284 calculate D2E/DX2 analytically ! ! R30 R(9,20) 1.4815 calculate D2E/DX2 analytically ! ! R31 R(10,17) 2.7692 calculate D2E/DX2 analytically ! ! R32 R(11,12) 1.0633 calculate D2E/DX2 analytically ! ! R33 R(11,13) 2.6379 calculate D2E/DX2 analytically ! ! R34 R(11,15) 2.7283 calculate D2E/DX2 analytically ! ! R35 R(11,19) 1.4815 calculate D2E/DX2 analytically ! ! R36 R(12,15) 2.7689 calculate D2E/DX2 analytically ! ! R37 R(15,16) 1.0731 calculate D2E/DX2 analytically ! ! R38 R(15,17) 1.3976 calculate D2E/DX2 analytically ! ! R39 R(17,18) 1.0731 calculate D2E/DX2 analytically ! ! R40 R(19,21) 1.3955 calculate D2E/DX2 analytically ! ! R41 R(19,22) 1.1912 calculate D2E/DX2 analytically ! ! R42 R(20,21) 1.3955 calculate D2E/DX2 analytically ! ! R43 R(20,23) 1.1912 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.5891 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 111.4047 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 105.9807 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 111.6798 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 108.5053 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 88.1655 calculate D2E/DX2 analytically ! ! A7 A(5,1,6) 106.271 calculate D2E/DX2 analytically ! ! A8 A(5,1,9) 82.4003 calculate D2E/DX2 analytically ! ! A9 A(6,1,9) 155.807 calculate D2E/DX2 analytically ! ! A10 A(1,2,10) 123.0678 calculate D2E/DX2 analytically ! ! A11 A(1,2,14) 115.9787 calculate D2E/DX2 analytically ! ! A12 A(1,2,17) 119.6095 calculate D2E/DX2 analytically ! ! A13 A(1,2,20) 77.5895 calculate D2E/DX2 analytically ! ! A14 A(10,2,14) 81.9593 calculate D2E/DX2 analytically ! ! A15 A(10,2,20) 48.4009 calculate D2E/DX2 analytically ! ! A16 A(14,2,17) 120.0648 calculate D2E/DX2 analytically ! ! A17 A(14,2,20) 86.8347 calculate D2E/DX2 analytically ! ! A18 A(17,2,20) 124.8043 calculate D2E/DX2 analytically ! ! A19 A(4,3,12) 123.0761 calculate D2E/DX2 analytically ! ! A20 A(4,3,13) 115.9781 calculate D2E/DX2 analytically ! ! A21 A(4,3,15) 119.6107 calculate D2E/DX2 analytically ! ! A22 A(4,3,19) 77.6079 calculate D2E/DX2 analytically ! ! A23 A(12,3,13) 81.9721 calculate D2E/DX2 analytically ! ! A24 A(12,3,19) 48.4023 calculate D2E/DX2 analytically ! ! A25 A(13,3,15) 120.065 calculate D2E/DX2 analytically ! ! A26 A(13,3,19) 86.8147 calculate D2E/DX2 analytically ! ! A27 A(15,3,19) 124.8052 calculate D2E/DX2 analytically ! ! A28 A(1,4,3) 112.5888 calculate D2E/DX2 analytically ! ! A29 A(1,4,7) 111.6769 calculate D2E/DX2 analytically ! ! A30 A(1,4,8) 108.5032 calculate D2E/DX2 analytically ! ! A31 A(1,4,11) 88.1705 calculate D2E/DX2 analytically ! ! A32 A(3,4,7) 111.4111 calculate D2E/DX2 analytically ! ! A33 A(3,4,8) 105.9795 calculate D2E/DX2 analytically ! ! A34 A(7,4,8) 106.2709 calculate D2E/DX2 analytically ! ! A35 A(7,4,11) 82.4057 calculate D2E/DX2 analytically ! ! A36 A(8,4,11) 155.8013 calculate D2E/DX2 analytically ! ! A37 A(1,5,20) 106.1862 calculate D2E/DX2 analytically ! ! A38 A(1,5,21) 109.643 calculate D2E/DX2 analytically ! ! A39 A(1,5,23) 123.8308 calculate D2E/DX2 analytically ! ! A40 A(21,5,23) 50.1571 calculate D2E/DX2 analytically ! ! A41 A(4,7,19) 106.1811 calculate D2E/DX2 analytically ! ! A42 A(4,7,21) 109.6669 calculate D2E/DX2 analytically ! ! A43 A(4,7,22) 123.8012 calculate D2E/DX2 analytically ! ! A44 A(21,7,22) 50.1544 calculate D2E/DX2 analytically ! ! A45 A(1,9,10) 120.8146 calculate D2E/DX2 analytically ! ! A46 A(1,9,11) 91.8423 calculate D2E/DX2 analytically ! ! A47 A(1,9,14) 46.7045 calculate D2E/DX2 analytically ! ! A48 A(1,9,17) 52.5207 calculate D2E/DX2 analytically ! ! A49 A(1,9,20) 75.6501 calculate D2E/DX2 analytically ! ! A50 A(2,9,11) 107.4058 calculate D2E/DX2 analytically ! ! A51 A(10,9,11) 126.5994 calculate D2E/DX2 analytically ! ! A52 A(10,9,14) 75.4509 calculate D2E/DX2 analytically ! ! A53 A(10,9,20) 119.7468 calculate D2E/DX2 analytically ! ! A54 A(11,9,14) 131.1644 calculate D2E/DX2 analytically ! ! A55 A(11,9,17) 90.2516 calculate D2E/DX2 analytically ! ! A56 A(11,9,20) 108.0013 calculate D2E/DX2 analytically ! ! A57 A(14,9,17) 46.5541 calculate D2E/DX2 analytically ! ! A58 A(14,9,20) 87.8979 calculate D2E/DX2 analytically ! ! A59 A(17,9,20) 125.7563 calculate D2E/DX2 analytically ! ! A60 A(3,11,9) 107.4009 calculate D2E/DX2 analytically ! ! A61 A(4,11,9) 91.8218 calculate D2E/DX2 analytically ! ! A62 A(4,11,12) 120.8286 calculate D2E/DX2 analytically ! ! A63 A(4,11,13) 46.7023 calculate D2E/DX2 analytically ! ! A64 A(4,11,15) 52.5201 calculate D2E/DX2 analytically ! ! A65 A(4,11,19) 75.6525 calculate D2E/DX2 analytically ! ! A66 A(9,11,12) 126.5985 calculate D2E/DX2 analytically ! ! A67 A(9,11,13) 131.1599 calculate D2E/DX2 analytically ! ! A68 A(9,11,15) 90.2627 calculate D2E/DX2 analytically ! ! A69 A(9,11,19) 108.0052 calculate D2E/DX2 analytically ! ! A70 A(12,11,13) 75.4741 calculate D2E/DX2 analytically ! ! A71 A(12,11,19) 119.7465 calculate D2E/DX2 analytically ! ! A72 A(13,11,15) 46.5554 calculate D2E/DX2 analytically ! ! A73 A(13,11,19) 87.87 calculate D2E/DX2 analytically ! ! A74 A(15,11,19) 125.7472 calculate D2E/DX2 analytically ! ! A75 A(3,15,16) 120.0832 calculate D2E/DX2 analytically ! ! A76 A(3,15,17) 118.9949 calculate D2E/DX2 analytically ! ! A77 A(11,15,16) 112.6568 calculate D2E/DX2 analytically ! ! A78 A(11,15,17) 89.7426 calculate D2E/DX2 analytically ! ! A79 A(12,15,16) 90.4465 calculate D2E/DX2 analytically ! ! A80 A(12,15,17) 102.9688 calculate D2E/DX2 analytically ! ! A81 A(16,15,17) 119.3737 calculate D2E/DX2 analytically ! ! A82 A(2,17,15) 118.9947 calculate D2E/DX2 analytically ! ! A83 A(2,17,18) 120.0841 calculate D2E/DX2 analytically ! ! A84 A(9,17,15) 89.7432 calculate D2E/DX2 analytically ! ! A85 A(9,17,18) 112.6624 calculate D2E/DX2 analytically ! ! A86 A(10,17,15) 102.9801 calculate D2E/DX2 analytically ! ! A87 A(10,17,18) 90.4546 calculate D2E/DX2 analytically ! ! A88 A(15,17,18) 119.373 calculate D2E/DX2 analytically ! ! A89 A(3,19,7) 47.6862 calculate D2E/DX2 analytically ! ! A90 A(3,19,21) 113.0745 calculate D2E/DX2 analytically ! ! A91 A(3,19,22) 102.675 calculate D2E/DX2 analytically ! ! A92 A(7,19,11) 95.6003 calculate D2E/DX2 analytically ! ! A93 A(11,19,21) 106.6737 calculate D2E/DX2 analytically ! ! A94 A(11,19,22) 131.1018 calculate D2E/DX2 analytically ! ! A95 A(21,19,22) 122.215 calculate D2E/DX2 analytically ! ! A96 A(2,20,5) 47.6816 calculate D2E/DX2 analytically ! ! A97 A(2,20,21) 113.0903 calculate D2E/DX2 analytically ! ! A98 A(2,20,23) 102.6699 calculate D2E/DX2 analytically ! ! A99 A(5,20,9) 95.5992 calculate D2E/DX2 analytically ! ! A100 A(9,20,21) 106.6746 calculate D2E/DX2 analytically ! ! A101 A(9,20,23) 131.1008 calculate D2E/DX2 analytically ! ! A102 A(21,20,23) 122.2151 calculate D2E/DX2 analytically ! ! A103 A(5,21,7) 52.5726 calculate D2E/DX2 analytically ! ! A104 A(5,21,19) 107.674 calculate D2E/DX2 analytically ! ! A105 A(7,21,20) 107.6541 calculate D2E/DX2 analytically ! ! A106 A(19,21,20) 110.1913 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,10) -72.9839 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -170.5452 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 32.8322 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,20) -90.34 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,10) 53.375 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,14) -44.1864 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,17) 159.191 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,20) 36.0188 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,10) 168.5442 calculate D2E/DX2 analytically ! ! D10 D(6,1,2,14) 70.9829 calculate D2E/DX2 analytically ! ! D11 D(6,1,2,17) -85.6397 calculate D2E/DX2 analytically ! ! D12 D(6,1,2,20) 151.1881 calculate D2E/DX2 analytically ! ! D13 D(2,1,4,3) -0.0061 calculate D2E/DX2 analytically ! ! D14 D(2,1,4,7) 126.2109 calculate D2E/DX2 analytically ! ! D15 D(2,1,4,8) -116.9842 calculate D2E/DX2 analytically ! ! D16 D(2,1,4,11) 45.1267 calculate D2E/DX2 analytically ! ! D17 D(5,1,4,3) -126.2169 calculate D2E/DX2 analytically ! ! D18 D(5,1,4,7) 0.0 calculate D2E/DX2 analytically ! ! D19 D(5,1,4,8) 116.805 calculate D2E/DX2 analytically ! ! D20 D(5,1,4,11) -81.0842 calculate D2E/DX2 analytically ! ! D21 D(6,1,4,3) 116.975 calculate D2E/DX2 analytically ! ! D22 D(6,1,4,7) -116.8081 calculate D2E/DX2 analytically ! ! D23 D(6,1,4,8) -0.0031 calculate D2E/DX2 analytically ! ! D24 D(6,1,4,11) 162.1077 calculate D2E/DX2 analytically ! ! D25 D(9,1,4,3) -45.1409 calculate D2E/DX2 analytically ! ! D26 D(9,1,4,7) 81.076 calculate D2E/DX2 analytically ! ! D27 D(9,1,4,8) -162.119 calculate D2E/DX2 analytically ! ! D28 D(9,1,4,11) -0.0081 calculate D2E/DX2 analytically ! ! D29 D(2,1,5,20) -44.394 calculate D2E/DX2 analytically ! ! D30 D(2,1,5,21) -77.2653 calculate D2E/DX2 analytically ! ! D31 D(2,1,5,23) -22.6954 calculate D2E/DX2 analytically ! ! D32 D(4,1,5,20) 82.4627 calculate D2E/DX2 analytically ! ! D33 D(4,1,5,21) 49.5914 calculate D2E/DX2 analytically ! ! D34 D(4,1,5,23) 104.1613 calculate D2E/DX2 analytically ! ! D35 D(6,1,5,20) -159.3839 calculate D2E/DX2 analytically ! ! D36 D(6,1,5,21) 167.7447 calculate D2E/DX2 analytically ! ! D37 D(6,1,5,23) -137.6853 calculate D2E/DX2 analytically ! ! D38 D(9,1,5,20) -2.5005 calculate D2E/DX2 analytically ! ! D39 D(9,1,5,21) -35.3719 calculate D2E/DX2 analytically ! ! D40 D(9,1,5,23) 19.1981 calculate D2E/DX2 analytically ! ! D41 D(4,1,9,10) 135.5593 calculate D2E/DX2 analytically ! ! D42 D(4,1,9,11) 0.0172 calculate D2E/DX2 analytically ! ! D43 D(4,1,9,14) 151.0065 calculate D2E/DX2 analytically ! ! D44 D(4,1,9,17) 88.9213 calculate D2E/DX2 analytically ! ! D45 D(4,1,9,20) -108.0979 calculate D2E/DX2 analytically ! ! D46 D(5,1,9,10) -112.283 calculate D2E/DX2 analytically ! ! D47 D(5,1,9,11) 112.175 calculate D2E/DX2 analytically ! ! D48 D(5,1,9,14) -96.8357 calculate D2E/DX2 analytically ! ! D49 D(5,1,9,17) -158.9209 calculate D2E/DX2 analytically ! ! D50 D(5,1,9,20) 4.0599 calculate D2E/DX2 analytically ! ! D51 D(6,1,9,10) 0.8436 calculate D2E/DX2 analytically ! ! D52 D(6,1,9,11) -134.6984 calculate D2E/DX2 analytically ! ! D53 D(6,1,9,14) 16.2909 calculate D2E/DX2 analytically ! ! D54 D(6,1,9,17) -45.7943 calculate D2E/DX2 analytically ! ! D55 D(6,1,9,20) 117.1865 calculate D2E/DX2 analytically ! ! D56 D(1,2,17,15) -34.9075 calculate D2E/DX2 analytically ! ! D57 D(1,2,17,18) 159.3668 calculate D2E/DX2 analytically ! ! D58 D(14,2,17,15) 169.4321 calculate D2E/DX2 analytically ! ! D59 D(14,2,17,18) 3.7063 calculate D2E/DX2 analytically ! ! D60 D(20,2,17,15) 60.4857 calculate D2E/DX2 analytically ! ! D61 D(20,2,17,18) -105.24 calculate D2E/DX2 analytically ! ! D62 D(1,2,20,5) -19.2292 calculate D2E/DX2 analytically ! ! D63 D(1,2,20,21) 37.2999 calculate D2E/DX2 analytically ! ! D64 D(1,2,20,23) -96.317 calculate D2E/DX2 analytically ! ! D65 D(10,2,20,5) -179.6993 calculate D2E/DX2 analytically ! ! D66 D(10,2,20,21) -123.1702 calculate D2E/DX2 analytically ! ! D67 D(10,2,20,23) 103.2129 calculate D2E/DX2 analytically ! ! D68 D(14,2,20,5) 98.2465 calculate D2E/DX2 analytically ! ! D69 D(14,2,20,21) 154.7756 calculate D2E/DX2 analytically ! ! D70 D(14,2,20,23) 21.1587 calculate D2E/DX2 analytically ! ! D71 D(17,2,20,5) -136.8205 calculate D2E/DX2 analytically ! ! D72 D(17,2,20,21) -80.2914 calculate D2E/DX2 analytically ! ! D73 D(17,2,20,23) 146.0918 calculate D2E/DX2 analytically ! ! D74 D(12,3,4,1) 72.9694 calculate D2E/DX2 analytically ! ! D75 D(12,3,4,7) -53.3904 calculate D2E/DX2 analytically ! ! D76 D(12,3,4,8) -168.5621 calculate D2E/DX2 analytically ! ! D77 D(13,3,4,1) 170.5519 calculate D2E/DX2 analytically ! ! D78 D(13,3,4,7) 44.1922 calculate D2E/DX2 analytically ! ! D79 D(13,3,4,8) -70.9795 calculate D2E/DX2 analytically ! ! D80 D(15,3,4,1) -32.8234 calculate D2E/DX2 analytically ! ! D81 D(15,3,4,7) -159.1831 calculate D2E/DX2 analytically ! ! D82 D(15,3,4,8) 85.6452 calculate D2E/DX2 analytically ! ! D83 D(19,3,4,1) 90.3598 calculate D2E/DX2 analytically ! ! D84 D(19,3,4,7) -36.0 calculate D2E/DX2 analytically ! ! D85 D(19,3,4,8) -151.1716 calculate D2E/DX2 analytically ! ! D86 D(4,3,15,16) -159.3667 calculate D2E/DX2 analytically ! ! D87 D(4,3,15,17) 34.9072 calculate D2E/DX2 analytically ! ! D88 D(13,3,15,16) -3.7042 calculate D2E/DX2 analytically ! ! D89 D(13,3,15,17) -169.4304 calculate D2E/DX2 analytically ! ! D90 D(19,3,15,16) 105.2133 calculate D2E/DX2 analytically ! ! D91 D(19,3,15,17) -60.5129 calculate D2E/DX2 analytically ! ! D92 D(4,3,19,7) 19.2156 calculate D2E/DX2 analytically ! ! D93 D(4,3,19,21) -37.2528 calculate D2E/DX2 analytically ! ! D94 D(4,3,19,22) 96.3568 calculate D2E/DX2 analytically ! ! D95 D(12,3,19,7) 179.6492 calculate D2E/DX2 analytically ! ! D96 D(12,3,19,21) 123.1807 calculate D2E/DX2 analytically ! ! D97 D(12,3,19,22) -103.2096 calculate D2E/DX2 analytically ! ! D98 D(13,3,19,7) -98.2617 calculate D2E/DX2 analytically ! ! D99 D(13,3,19,21) -154.7302 calculate D2E/DX2 analytically ! ! D100 D(13,3,19,22) -21.1205 calculate D2E/DX2 analytically ! ! D101 D(15,3,19,7) 136.8209 calculate D2E/DX2 analytically ! ! D102 D(15,3,19,21) 80.3525 calculate D2E/DX2 analytically ! ! D103 D(15,3,19,22) -146.0379 calculate D2E/DX2 analytically ! ! D104 D(1,4,7,19) -82.5007 calculate D2E/DX2 analytically ! ! D105 D(1,4,7,21) -49.623 calculate D2E/DX2 analytically ! ! D106 D(1,4,7,22) -104.2045 calculate D2E/DX2 analytically ! ! D107 D(3,4,7,19) 44.3584 calculate D2E/DX2 analytically ! ! D108 D(3,4,7,21) 77.236 calculate D2E/DX2 analytically ! ! D109 D(3,4,7,22) 22.6546 calculate D2E/DX2 analytically ! ! D110 D(8,4,7,19) 159.3501 calculate D2E/DX2 analytically ! ! D111 D(8,4,7,21) -167.7723 calculate D2E/DX2 analytically ! ! D112 D(8,4,7,22) 137.6463 calculate D2E/DX2 analytically ! ! D113 D(11,4,7,19) 2.4706 calculate D2E/DX2 analytically ! ! D114 D(11,4,7,21) 35.3483 calculate D2E/DX2 analytically ! ! D115 D(11,4,7,22) -19.2331 calculate D2E/DX2 analytically ! ! D116 D(1,4,11,9) 0.0172 calculate D2E/DX2 analytically ! ! D117 D(1,4,11,12) -135.5146 calculate D2E/DX2 analytically ! ! D118 D(1,4,11,13) -151.0046 calculate D2E/DX2 analytically ! ! D119 D(1,4,11,15) -88.9165 calculate D2E/DX2 analytically ! ! D120 D(1,4,11,19) 108.1416 calculate D2E/DX2 analytically ! ! D121 D(7,4,11,9) -112.1362 calculate D2E/DX2 analytically ! ! D122 D(7,4,11,12) 112.332 calculate D2E/DX2 analytically ! ! D123 D(7,4,11,13) 96.8419 calculate D2E/DX2 analytically ! ! D124 D(7,4,11,15) 158.93 calculate D2E/DX2 analytically ! ! D125 D(7,4,11,19) -4.0119 calculate D2E/DX2 analytically ! ! D126 D(8,4,11,9) 134.7293 calculate D2E/DX2 analytically ! ! D127 D(8,4,11,12) -0.8025 calculate D2E/DX2 analytically ! ! D128 D(8,4,11,13) -16.2926 calculate D2E/DX2 analytically ! ! D129 D(8,4,11,15) 45.7955 calculate D2E/DX2 analytically ! ! D130 D(8,4,11,19) -117.1464 calculate D2E/DX2 analytically ! ! D131 D(1,5,20,2) 28.135 calculate D2E/DX2 analytically ! ! D132 D(1,5,20,9) 4.889 calculate D2E/DX2 analytically ! ! D133 D(1,5,21,7) -52.1218 calculate D2E/DX2 analytically ! ! D134 D(1,5,21,19) -15.4812 calculate D2E/DX2 analytically ! ! D135 D(23,5,21,7) -170.2911 calculate D2E/DX2 analytically ! ! D136 D(23,5,21,19) -133.6504 calculate D2E/DX2 analytically ! ! D137 D(4,7,19,3) -28.1153 calculate D2E/DX2 analytically ! ! D138 D(4,7,19,11) -4.8309 calculate D2E/DX2 analytically ! ! D139 D(4,7,21,5) 52.1334 calculate D2E/DX2 analytically ! ! D140 D(4,7,21,20) 15.5441 calculate D2E/DX2 analytically ! ! D141 D(22,7,21,5) 170.2462 calculate D2E/DX2 analytically ! ! D142 D(22,7,21,20) 133.657 calculate D2E/DX2 analytically ! ! D143 D(17,9,10,2) 28.6488 calculate D2E/DX2 analytically ! ! D144 D(1,9,11,3) 27.4123 calculate D2E/DX2 analytically ! ! D145 D(1,9,11,4) -0.0092 calculate D2E/DX2 analytically ! ! D146 D(1,9,11,12) 131.4641 calculate D2E/DX2 analytically ! ! D147 D(1,9,11,13) 27.9174 calculate D2E/DX2 analytically ! ! D148 D(1,9,11,15) 52.4987 calculate D2E/DX2 analytically ! ! D149 D(1,9,11,19) -75.5106 calculate D2E/DX2 analytically ! ! D150 D(2,9,11,3) -0.0225 calculate D2E/DX2 analytically ! ! D151 D(2,9,11,4) -27.4441 calculate D2E/DX2 analytically ! ! D152 D(2,9,11,12) 104.0293 calculate D2E/DX2 analytically ! ! D153 D(2,9,11,13) 0.4825 calculate D2E/DX2 analytically ! ! D154 D(2,9,11,15) 25.0639 calculate D2E/DX2 analytically ! ! D155 D(2,9,11,19) -102.9455 calculate D2E/DX2 analytically ! ! D156 D(10,9,11,3) -104.0626 calculate D2E/DX2 analytically ! ! D157 D(10,9,11,4) -131.4842 calculate D2E/DX2 analytically ! ! D158 D(10,9,11,12) -0.0108 calculate D2E/DX2 analytically ! ! D159 D(10,9,11,13) -103.5575 calculate D2E/DX2 analytically ! ! D160 D(10,9,11,15) -78.9762 calculate D2E/DX2 analytically ! ! D161 D(10,9,11,19) 153.0145 calculate D2E/DX2 analytically ! ! D162 D(14,9,11,3) -0.5486 calculate D2E/DX2 analytically ! ! D163 D(14,9,11,4) -27.9702 calculate D2E/DX2 analytically ! ! D164 D(14,9,11,12) 103.5032 calculate D2E/DX2 analytically ! ! D165 D(14,9,11,13) -0.0436 calculate D2E/DX2 analytically ! ! D166 D(14,9,11,15) 24.5378 calculate D2E/DX2 analytically ! ! D167 D(14,9,11,19) -103.4715 calculate D2E/DX2 analytically ! ! D168 D(17,9,11,3) -25.0954 calculate D2E/DX2 analytically ! ! D169 D(17,9,11,4) -52.517 calculate D2E/DX2 analytically ! ! D170 D(17,9,11,12) 78.9564 calculate D2E/DX2 analytically ! ! D171 D(17,9,11,13) -24.5903 calculate D2E/DX2 analytically ! ! D172 D(17,9,11,15) -0.009 calculate D2E/DX2 analytically ! ! D173 D(17,9,11,19) -128.0183 calculate D2E/DX2 analytically ! ! D174 D(20,9,11,3) 102.9181 calculate D2E/DX2 analytically ! ! D175 D(20,9,11,4) 75.4965 calculate D2E/DX2 analytically ! ! D176 D(20,9,11,12) -153.0301 calculate D2E/DX2 analytically ! ! D177 D(20,9,11,13) 103.4232 calculate D2E/DX2 analytically ! ! D178 D(20,9,11,15) 128.0045 calculate D2E/DX2 analytically ! ! D179 D(20,9,11,19) -0.0048 calculate D2E/DX2 analytically ! ! D180 D(1,9,17,15) -92.1111 calculate D2E/DX2 analytically ! ! D181 D(1,9,17,18) 145.906 calculate D2E/DX2 analytically ! ! D182 D(11,9,17,15) 0.0176 calculate D2E/DX2 analytically ! ! D183 D(11,9,17,18) -121.9653 calculate D2E/DX2 analytically ! ! D184 D(14,9,17,15) -154.4659 calculate D2E/DX2 analytically ! ! D185 D(14,9,17,18) 83.5512 calculate D2E/DX2 analytically ! ! D186 D(20,9,17,15) -112.5631 calculate D2E/DX2 analytically ! ! D187 D(20,9,17,18) 125.454 calculate D2E/DX2 analytically ! ! D188 D(1,9,20,5) -1.7973 calculate D2E/DX2 analytically ! ! D189 D(1,9,20,21) 83.2024 calculate D2E/DX2 analytically ! ! D190 D(1,9,20,23) -95.6662 calculate D2E/DX2 analytically ! ! D191 D(10,9,20,5) 115.7715 calculate D2E/DX2 analytically ! ! D192 D(10,9,20,21) -159.2288 calculate D2E/DX2 analytically ! ! D193 D(10,9,20,23) 21.9026 calculate D2E/DX2 analytically ! ! D194 D(11,9,20,5) -89.0325 calculate D2E/DX2 analytically ! ! D195 D(11,9,20,21) -4.0327 calculate D2E/DX2 analytically ! ! D196 D(11,9,20,23) 177.0987 calculate D2E/DX2 analytically ! ! D197 D(14,9,20,5) 43.8612 calculate D2E/DX2 analytically ! ! D198 D(14,9,20,21) 128.861 calculate D2E/DX2 analytically ! ! D199 D(14,9,20,23) -50.0076 calculate D2E/DX2 analytically ! ! D200 D(17,9,20,5) 14.8346 calculate D2E/DX2 analytically ! ! D201 D(17,9,20,21) 99.8344 calculate D2E/DX2 analytically ! ! D202 D(17,9,20,23) -79.0342 calculate D2E/DX2 analytically ! ! D203 D(15,11,12,3) -28.6441 calculate D2E/DX2 analytically ! ! D204 D(4,11,15,16) -145.9061 calculate D2E/DX2 analytically ! ! D205 D(4,11,15,17) 92.1119 calculate D2E/DX2 analytically ! ! D206 D(9,11,15,16) 121.9995 calculate D2E/DX2 analytically ! ! D207 D(9,11,15,17) 0.0176 calculate D2E/DX2 analytically ! ! D208 D(13,11,15,16) -83.5544 calculate D2E/DX2 analytically ! ! D209 D(13,11,15,17) 154.4636 calculate D2E/DX2 analytically ! ! D210 D(19,11,15,16) -125.4089 calculate D2E/DX2 analytically ! ! D211 D(19,11,15,17) 112.6091 calculate D2E/DX2 analytically ! ! D212 D(4,11,19,7) 1.776 calculate D2E/DX2 analytically ! ! D213 D(4,11,19,21) -83.1719 calculate D2E/DX2 analytically ! ! D214 D(4,11,19,22) 95.699 calculate D2E/DX2 analytically ! ! D215 D(9,11,19,7) 88.9886 calculate D2E/DX2 analytically ! ! D216 D(9,11,19,21) 4.0407 calculate D2E/DX2 analytically ! ! D217 D(9,11,19,22) -177.0884 calculate D2E/DX2 analytically ! ! D218 D(12,11,19,7) -115.8102 calculate D2E/DX2 analytically ! ! D219 D(12,11,19,21) 159.2419 calculate D2E/DX2 analytically ! ! D220 D(12,11,19,22) -21.8871 calculate D2E/DX2 analytically ! ! D221 D(13,11,19,7) -43.8898 calculate D2E/DX2 analytically ! ! D222 D(13,11,19,21) -128.8377 calculate D2E/DX2 analytically ! ! D223 D(13,11,19,22) 50.0333 calculate D2E/DX2 analytically ! ! D224 D(15,11,19,7) -14.8918 calculate D2E/DX2 analytically ! ! D225 D(15,11,19,21) -99.8397 calculate D2E/DX2 analytically ! ! D226 D(15,11,19,22) 79.0312 calculate D2E/DX2 analytically ! ! D227 D(3,15,17,2) -0.0019 calculate D2E/DX2 analytically ! ! D228 D(3,15,17,9) 49.7471 calculate D2E/DX2 analytically ! ! D229 D(3,15,17,10) 67.832 calculate D2E/DX2 analytically ! ! D230 D(3,15,17,18) 165.8268 calculate D2E/DX2 analytically ! ! D231 D(11,15,17,2) -49.7578 calculate D2E/DX2 analytically ! ! D232 D(11,15,17,9) -0.0089 calculate D2E/DX2 analytically ! ! D233 D(11,15,17,10) 18.0761 calculate D2E/DX2 analytically ! ! D234 D(11,15,17,18) 116.0709 calculate D2E/DX2 analytically ! ! D235 D(12,15,17,2) -67.8523 calculate D2E/DX2 analytically ! ! D236 D(12,15,17,9) -18.1033 calculate D2E/DX2 analytically ! ! D237 D(12,15,17,10) -0.0184 calculate D2E/DX2 analytically ! ! D238 D(12,15,17,18) 97.9764 calculate D2E/DX2 analytically ! ! D239 D(16,15,17,2) -165.8308 calculate D2E/DX2 analytically ! ! D240 D(16,15,17,9) -116.0818 calculate D2E/DX2 analytically ! ! D241 D(16,15,17,10) -97.9968 calculate D2E/DX2 analytically ! ! D242 D(16,15,17,18) -0.0021 calculate D2E/DX2 analytically ! ! D243 D(3,19,21,5) 6.8103 calculate D2E/DX2 analytically ! ! D244 D(3,19,21,20) -62.3253 calculate D2E/DX2 analytically ! ! D245 D(11,19,21,5) 62.4151 calculate D2E/DX2 analytically ! ! D246 D(11,19,21,20) -6.7204 calculate D2E/DX2 analytically ! ! D247 D(22,19,21,5) -116.5793 calculate D2E/DX2 analytically ! ! D248 D(22,19,21,20) 174.2852 calculate D2E/DX2 analytically ! ! D249 D(2,20,21,7) -6.8645 calculate D2E/DX2 analytically ! ! D250 D(2,20,21,19) 62.3117 calculate D2E/DX2 analytically ! ! D251 D(9,20,21,7) -62.4586 calculate D2E/DX2 analytically ! ! D252 D(9,20,21,19) 6.7176 calculate D2E/DX2 analytically ! ! D253 D(23,20,21,7) 116.5337 calculate D2E/DX2 analytically ! ! D254 D(23,20,21,19) -174.29 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 0.932782 -0.780130 1.457289 2 6 0 1.386976 -1.361837 0.129865 3 6 0 1.384122 1.363863 0.132356 4 6 0 0.931069 0.778781 1.458689 5 1 0 -0.023667 -1.179961 1.755696 6 1 0 1.649547 -1.124253 2.195001 7 1 0 -0.026289 1.175927 1.757821 8 1 0 1.647049 1.123118 2.197070 9 6 0 -0.352445 -0.686185 -1.147033 10 1 0 -0.028504 -1.319340 -1.937452 11 6 0 -0.353666 0.686935 -1.146150 12 1 0 -0.030704 1.321660 -1.935693 13 1 0 1.255176 2.423764 0.017201 14 1 0 1.260246 -2.421787 0.012772 15 6 0 2.322308 0.701480 -0.614483 16 1 0 2.888579 1.229122 -1.357783 17 6 0 2.323760 -0.696127 -0.615777 18 1 0 2.891102 -1.221202 -1.360079 19 6 0 -1.421362 1.143320 -0.226103 20 6 0 -1.419287 -1.145562 -0.227453 21 8 0 -1.959537 -0.001943 0.362167 22 8 0 -1.806339 2.237383 0.045334 23 8 0 -1.802234 -2.240652 0.042768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518793 0.000000 3 C 2.560442 2.725703 0.000000 4 C 1.558913 2.560444 1.518795 0.000000 5 H 1.078752 2.160166 3.329887 2.199183 0.000000 6 H 1.084615 2.095274 3.242788 2.163308 1.730819 7 H 2.199157 3.329835 2.160258 1.078767 2.355891 8 H 2.163286 3.242835 2.095264 1.084620 2.879284 9 C 2.905706 2.261097 2.975769 3.253202 2.962726 10 H 3.569186 2.505831 3.671403 4.105688 3.695781 11 C 3.253479 2.975822 2.261132 2.905885 3.466253 12 H 4.105868 3.671172 2.506061 3.569532 4.459205 13 H 3.527425 3.789570 1.073908 2.211087 4.200553 14 H 2.211086 1.073902 3.789564 3.527417 2.495666 15 C 2.901412 2.384571 1.369931 2.497912 3.828990 16 H 3.973269 3.343797 2.121806 3.459360 4.896796 17 C 2.497895 1.369933 2.384572 2.901440 3.371705 18 H 3.459353 2.121816 3.343786 3.973300 4.266805 19 C 3.474976 3.780117 2.836877 2.916392 3.358380 20 C 2.916183 2.837175 3.779654 3.474240 2.425246 21 O 3.189103 3.619727 3.619157 3.188651 2.660309 22 O 4.312979 4.812358 3.309026 3.408591 4.216812 23 O 3.407977 3.309223 4.811800 4.311932 2.687469 6 7 8 9 10 6 H 0.000000 7 H 2.879301 0.000000 8 H 2.247373 1.730834 0.000000 9 C 3.920340 3.465836 4.295879 0.000000 10 H 4.464424 4.458857 5.085996 1.063290 0.000000 11 C 4.296109 2.962995 3.920489 1.373121 2.181061 12 H 5.086095 3.696391 4.464751 2.181042 2.641002 13 H 4.181718 2.495798 2.568477 3.689400 4.413540 14 H 2.568516 4.200466 4.181761 2.637846 2.584500 15 C 3.417470 3.371769 2.922085 3.059988 3.370501 16 H 4.438000 4.266881 3.766910 3.770550 3.916637 17 C 2.922041 3.829006 3.417558 2.728443 2.769181 18 H 3.766888 4.896804 4.438109 3.294271 2.977766 19 C 4.520410 2.425541 3.909900 2.310364 3.306579 20 C 3.909792 3.357241 4.519694 1.481488 2.211012 21 O 4.200517 2.659451 4.200011 2.308380 3.279127 22 O 5.278713 2.688472 4.218701 3.476032 4.443244 23 O 4.218203 4.215258 5.277643 2.435956 2.813575 11 12 13 14 15 11 C 0.000000 12 H 1.063277 0.000000 13 H 2.637865 2.584940 0.000000 14 H 3.689439 4.413214 4.845556 0.000000 15 C 2.728317 2.768914 2.122276 3.358008 0.000000 16 H 3.294071 2.977374 2.446580 4.225994 1.073110 17 C 3.059864 3.370036 3.358014 2.122271 1.397609 18 H 3.770314 3.915919 4.225982 2.446592 2.139193 19 C 1.481468 2.210980 2.977010 4.467446 3.789607 20 C 2.310324 3.306574 4.466844 2.977643 4.190571 21 O 2.308332 3.279098 4.041960 4.042861 4.447791 22 O 2.435936 2.813520 3.067312 5.577891 4.454220 23 O 3.476009 4.443275 5.577203 3.067978 5.108812 16 17 18 19 20 16 H 0.000000 17 C 2.139200 0.000000 18 H 2.450326 1.073110 0.000000 19 C 4.456865 4.190626 5.047197 0.000000 20 C 5.047225 3.789879 4.457355 2.288883 0.000000 21 O 5.289421 4.448022 5.289746 1.395465 1.395488 22 O 5.002757 5.108842 6.000245 1.191159 3.415924 23 O 6.000383 4.454555 5.003464 3.415937 1.191172 21 22 23 21 O 0.000000 22 O 2.266811 0.000000 23 O 2.266843 4.478038 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 -0.941507 0.779901 1.440955 2 6 0 -1.373655 1.362643 0.106642 3 6 0 -1.372714 -1.363060 0.107672 4 6 0 -0.940887 -0.779012 1.441520 5 1 0 0.010237 1.178905 1.755096 6 1 0 -1.669938 1.124122 2.167103 7 1 0 0.011206 -1.176985 1.755961 8 1 0 -1.669016 -1.123251 2.167970 9 6 0 0.385836 0.686473 -1.142175 10 1 0 0.075227 1.320281 -1.937408 11 6 0 0.386100 -0.686648 -1.142032 12 1 0 0.075585 -1.320720 -1.937073 13 1 0 -1.242639 -2.422988 -0.005958 14 1 0 -1.244310 2.422567 -0.007789 15 6 0 -2.298175 -0.699620 -0.653958 16 1 0 -2.852646 -1.226465 -1.406661 17 6 0 -2.298646 0.697988 -0.654504 18 1 0 -2.853449 1.223860 -1.407642 19 6 0 1.438380 -1.144273 -0.204997 20 6 0 1.437898 1.144610 -0.205114 21 8 0 1.967703 0.000296 0.392580 22 8 0 1.818141 -2.238751 0.072060 23 8 0 1.817151 2.239287 0.071904 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2024667 0.9006093 0.6863887 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 824.2607480327 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the 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=46074925. SCF Done: E(RHF) = -605.603590954 A.U. after 1 cycles Convg = 0.1380D-08 -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= 4.75D+01 4.34D+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= 4.47D+00 4.54D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 4.33D-01 2.61D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 5.24D-02 9.51D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 1.18D-02 4.95D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 1.20D-03 9.79D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 1.73D-04 2.95D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 1.49D-05 9.84D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 1.11D-06 3.52D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 1.32D-07 1.14D-04. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 6.64D-09 1.70D-05. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 1.66D-10 2.81D-06. 2 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 1.27D-11 6.47D-07. 1 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 5.62D-13 2.57D-07. 1 vectors produced by pass 14 Test12= 1.41D-13 3.33D-08 XBig12= 2.21D-14 5.21D-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= 1.32D-01 9.59D-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= 1.69D-02 3.46D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.41D-04 1.65D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.47D-06 1.69D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.11D-08 1.30D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.29D-11 9.12D-07. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.53D-13 6.36D-08. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.54D-15 4.38D-09. Inverted reduced A of dimension 475 with in-core refinement. Isotropic polarizability for W= 0.000000 96.30 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 -- -20.52377 -20.47537 -20.47487 -11.35487 -11.35395 Alpha occ. eigenvalues -- -11.22298 -11.22231 -11.22168 -11.22129 -11.19547 Alpha occ. eigenvalues -- -11.19509 -11.19397 -11.19361 -1.50662 -1.44281 Alpha occ. eigenvalues -- -1.39053 -1.17840 -1.11764 -1.04656 -1.04308 Alpha occ. eigenvalues -- -0.94136 -0.87702 -0.84842 -0.83777 -0.79476 Alpha occ. eigenvalues -- -0.73202 -0.70685 -0.69608 -0.69209 -0.65798 Alpha occ. eigenvalues -- -0.63649 -0.63104 -0.61810 -0.61490 -0.60938 Alpha occ. eigenvalues -- -0.57841 -0.57403 -0.57263 -0.51830 -0.51780 Alpha occ. eigenvalues -- -0.49787 -0.48470 -0.47221 -0.46049 -0.44081 Alpha occ. eigenvalues -- -0.35533 -0.32321 Alpha virt. eigenvalues -- 0.05801 0.09591 0.21744 0.22486 0.23864 Alpha virt. eigenvalues -- 0.27489 0.28348 0.28731 0.30203 0.30693 Alpha virt. eigenvalues -- 0.33306 0.33927 0.35533 0.36081 0.38319 Alpha virt. eigenvalues -- 0.38936 0.40583 0.41114 0.42104 0.44816 Alpha virt. eigenvalues -- 0.47681 0.49059 0.56541 0.57757 0.64798 Alpha virt. eigenvalues -- 0.67556 0.68333 0.72614 0.83606 0.88136 Alpha virt. eigenvalues -- 0.89031 0.90469 0.93508 0.94385 0.98048 Alpha virt. eigenvalues -- 0.98423 1.00140 1.01712 1.03186 1.03630 Alpha virt. eigenvalues -- 1.07184 1.07851 1.07981 1.10522 1.11755 Alpha virt. eigenvalues -- 1.13161 1.16337 1.18553 1.21666 1.23289 Alpha virt. eigenvalues -- 1.26246 1.26633 1.29430 1.29754 1.30163 Alpha virt. eigenvalues -- 1.32040 1.33769 1.34172 1.35392 1.38452 Alpha virt. eigenvalues -- 1.40049 1.42187 1.43188 1.50876 1.54286 Alpha virt. eigenvalues -- 1.60825 1.64324 1.70224 1.76956 1.77236 Alpha virt. eigenvalues -- 1.82417 1.88873 1.90560 1.93162 1.93637 Alpha virt. eigenvalues -- 1.96290 1.96591 2.00673 2.02863 2.09147 Alpha virt. eigenvalues -- 2.14228 2.16488 2.32294 2.43088 2.51562 Alpha virt. eigenvalues -- 2.64032 3.29674 3.57298 3.74215 3.96338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.494953 0.263961 -0.063614 0.219288 0.380069 0.396886 2 C 0.263961 5.466172 -0.041903 -0.063611 -0.042845 -0.053619 3 C -0.063614 -0.041903 5.466198 0.263960 0.002905 0.003722 4 C 0.219288 -0.063611 0.263960 5.494923 -0.032856 -0.043432 5 H 0.380069 -0.042845 0.002905 -0.032856 0.457507 -0.025155 6 H 0.396886 -0.053619 0.003722 -0.043432 -0.025155 0.472104 7 H -0.032861 0.002904 -0.042833 0.380081 -0.004035 0.001859 8 H -0.043435 0.003722 -0.053618 0.396871 0.001858 -0.006041 9 C -0.015607 0.045822 -0.019615 -0.002608 -0.004791 0.001203 10 H 0.000205 -0.009602 0.000603 0.000012 0.000035 0.000001 11 C -0.002602 -0.019613 0.045841 -0.015601 0.000572 -0.000018 12 H 0.000012 0.000603 -0.009597 0.000205 -0.000008 0.000001 13 H 0.002204 0.000028 0.397139 -0.033051 -0.000038 -0.000021 14 H -0.033052 0.397153 0.000027 0.002204 -0.000602 -0.000868 15 C 0.009922 -0.103394 0.441800 -0.105595 -0.000265 0.000167 16 H -0.000001 0.002528 -0.036917 0.001922 0.000001 -0.000006 17 C -0.105600 0.441805 -0.103395 0.009921 0.003845 -0.001968 18 H 0.001922 -0.036915 0.002528 -0.000001 -0.000026 -0.000026 19 C 0.002130 0.001191 -0.005638 -0.018051 -0.000184 0.000004 20 C -0.018075 -0.005618 0.001192 0.002129 0.002836 0.000034 21 O 0.000839 -0.000438 -0.000441 0.000840 0.000582 0.000026 22 O 0.000035 0.000001 -0.000236 -0.002739 -0.000009 0.000000 23 O -0.002748 -0.000233 0.000001 0.000035 0.003014 -0.000020 7 8 9 10 11 12 1 C -0.032861 -0.043435 -0.015607 0.000205 -0.002602 0.000012 2 C 0.002904 0.003722 0.045822 -0.009602 -0.019613 0.000603 3 C -0.042833 -0.053618 -0.019615 0.000603 0.045841 -0.009597 4 C 0.380081 0.396871 -0.002608 0.000012 -0.015601 0.000205 5 H -0.004035 0.001858 -0.004791 0.000035 0.000572 -0.000008 6 H 0.001859 -0.006041 0.001203 0.000001 -0.000018 0.000001 7 H 0.457489 -0.025151 0.000574 -0.000008 -0.004786 0.000034 8 H -0.025151 0.472112 -0.000018 0.000001 0.001203 0.000001 9 C 0.000574 -0.000018 5.966461 0.395180 0.187585 -0.024575 10 H -0.000008 0.000001 0.395180 0.378350 -0.024576 -0.000121 11 C -0.004786 0.001203 0.187585 -0.024576 5.966502 0.395175 12 H 0.000034 0.000001 -0.024575 -0.000121 0.395175 0.378354 13 H -0.000601 -0.000869 0.000445 -0.000007 -0.009895 0.000215 14 H -0.000038 -0.000021 -0.009891 0.000215 0.000444 -0.000007 15 C 0.003843 -0.001967 -0.030516 -0.000013 -0.026709 -0.005090 16 H -0.000026 -0.000026 -0.000005 0.000000 0.000890 0.000138 17 C -0.000264 0.000166 -0.026703 -0.005090 -0.030526 -0.000013 18 H 0.000001 -0.000006 0.000890 0.000138 -0.000005 0.000000 19 C 0.002822 0.000034 -0.075607 0.002257 0.145232 -0.025825 20 C -0.000186 0.000004 0.145264 -0.025825 -0.075635 0.002258 21 O 0.000597 0.000026 -0.104337 0.001393 -0.104327 0.001393 22 O 0.002995 -0.000020 0.003663 -0.000003 -0.082091 -0.000914 23 O -0.000009 0.000000 -0.082084 -0.000914 0.003662 -0.000003 13 14 15 16 17 18 1 C 0.002204 -0.033052 0.009922 -0.000001 -0.105600 0.001922 2 C 0.000028 0.397153 -0.103394 0.002528 0.441805 -0.036915 3 C 0.397139 0.000027 0.441800 -0.036917 -0.103395 0.002528 4 C -0.033051 0.002204 -0.105595 0.001922 0.009921 -0.000001 5 H -0.000038 -0.000602 -0.000265 0.000001 0.003845 -0.000026 6 H -0.000021 -0.000868 0.000167 -0.000006 -0.001968 -0.000026 7 H -0.000601 -0.000038 0.003843 -0.000026 -0.000264 0.000001 8 H -0.000869 -0.000021 -0.001967 -0.000026 0.000166 -0.000006 9 C 0.000445 -0.009891 -0.030516 -0.000005 -0.026703 0.000890 10 H -0.000007 0.000215 -0.000013 0.000000 -0.005090 0.000138 11 C -0.009895 0.000444 -0.026709 0.000890 -0.030526 -0.000005 12 H 0.000215 -0.000007 -0.005090 0.000138 -0.000013 0.000000 13 H 0.415123 0.000001 -0.036376 -0.002021 0.003161 -0.000032 14 H 0.000001 0.415138 0.003161 -0.000032 -0.036381 -0.002021 15 C -0.036376 0.003161 5.267004 0.404828 0.421767 -0.034957 16 H -0.002021 -0.000032 0.404828 0.422460 -0.034954 -0.001636 17 C 0.003161 -0.036381 0.421767 -0.034954 5.267007 0.404829 18 H -0.000032 -0.002021 -0.034957 -0.001636 0.404829 0.422467 19 C 0.000763 -0.000021 0.000025 -0.000020 0.000284 0.000002 20 C -0.000021 0.000761 0.000284 0.000002 0.000026 -0.000020 21 O 0.000022 0.000022 -0.000014 0.000000 -0.000014 0.000000 22 O 0.001403 0.000000 0.000030 0.000000 0.000002 0.000000 23 O 0.000000 0.001398 0.000002 0.000000 0.000030 0.000000 19 20 21 22 23 1 C 0.002130 -0.018075 0.000839 0.000035 -0.002748 2 C 0.001191 -0.005618 -0.000438 0.000001 -0.000233 3 C -0.005638 0.001192 -0.000441 -0.000236 0.000001 4 C -0.018051 0.002129 0.000840 -0.002739 0.000035 5 H -0.000184 0.002836 0.000582 -0.000009 0.003014 6 H 0.000004 0.000034 0.000026 0.000000 -0.000020 7 H 0.002822 -0.000186 0.000597 0.002995 -0.000009 8 H 0.000034 0.000004 0.000026 -0.000020 0.000000 9 C -0.075607 0.145264 -0.104337 0.003663 -0.082084 10 H 0.002257 -0.025825 0.001393 -0.000003 -0.000914 11 C 0.145232 -0.075635 -0.104327 -0.082091 0.003662 12 H -0.025825 0.002258 0.001393 -0.000914 -0.000003 13 H 0.000763 -0.000021 0.000022 0.001403 0.000000 14 H -0.000021 0.000761 0.000022 0.000000 0.001398 15 C 0.000025 0.000284 -0.000014 0.000030 0.000002 16 H -0.000020 0.000002 0.000000 0.000000 0.000000 17 C 0.000284 0.000026 -0.000014 0.000002 0.000030 18 H 0.000002 -0.000020 0.000000 0.000000 0.000000 19 C 4.406648 -0.082192 0.185058 0.565273 -0.001273 20 C -0.082192 4.406657 0.185104 -0.001274 0.565222 21 O 0.185058 0.185104 8.639988 -0.045028 -0.045023 22 O 0.565273 -0.001274 -0.045028 8.142069 -0.000001 23 O -0.001273 0.565222 -0.045023 -0.000001 8.142112 Mulliken atomic charges: 1 1 C -0.454832 2 C -0.248099 3 C -0.248111 4 C -0.454846 5 H 0.257592 6 H 0.255168 7 H 0.257599 8 H 0.255174 9 C -0.350728 10 H 0.287769 11 C -0.350722 12 H 0.287761 13 H 0.262430 14 H 0.262409 15 C -0.207939 16 H 0.242874 17 C -0.207935 18 H 0.242868 19 C 0.897089 20 C 0.897072 21 O -0.716269 22 O -0.583156 23 O -0.583169 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057929 2 C 0.014310 3 C 0.014319 4 C 0.057927 9 C -0.062959 11 C -0.062961 15 C 0.034935 17 C 0.034933 19 C 0.897089 20 C 0.897072 21 O -0.716269 22 O -0.583156 23 O -0.583169 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.049122 2 C -0.060215 3 C -0.060261 4 C 0.049097 5 H 0.028676 6 H 0.008248 7 H 0.028687 8 H 0.008260 9 C -0.090030 10 H 0.039311 11 C -0.089992 12 H 0.039306 13 H 0.038256 14 H 0.038237 15 C -0.094033 16 H 0.058597 17 C -0.094131 18 H 0.058594 19 C 1.222281 20 C 1.222245 21 O -0.869311 22 O -0.765477 23 O -0.765467 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.086046 2 C -0.021978 3 C -0.022005 4 C 0.086045 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.050719 10 H 0.000000 11 C -0.050686 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.035436 16 H 0.000000 17 C -0.035538 18 H 0.000000 19 C 1.222281 20 C 1.222245 21 O -0.869311 22 O -0.765477 23 O -0.765467 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1847.7721 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5117 Y= -0.0011 Z= -2.2070 Tot= 5.9371 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0138 YY= -84.6367 ZZ= -70.1106 XY= 0.0007 XZ= -2.0838 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7601 YY= -4.3830 ZZ= 10.1431 XY= 0.0007 XZ= -2.0838 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5456 YYY= -0.0162 ZZZ= 1.6736 XYY= -30.7236 XXY= 0.0132 XXZ= -14.3840 XZZ= -0.5373 YZZ= 0.0012 YYZ= -5.9625 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1224.1818 YYYY= -857.5631 ZZZZ= -408.6098 XXXY= 0.0272 XXXZ= 12.9269 YYYX= -0.0076 YYYZ= 0.0013 ZZZX= 7.5805 ZZZY= -0.0043 XXYY= -375.5540 XXZZ= -245.9915 YYZZ= -186.0510 XXYZ= 0.0106 YYXZ= 0.9670 ZZXY= -0.0032 N-N= 8.242607480327D+02 E-N=-3.065642904718D+03 KE= 6.044439927120D+02 Exact polarizability: 102.630 -0.003 111.381 5.222 -0.003 74.876 Approx polarizability: 99.845 -0.004 122.585 7.918 -0.006 70.646 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 --- -646.7159 -5.6867 -4.1664 -3.0435 -0.0007 -0.0006 Low frequencies --- 0.0005 41.4981 131.1741 ****** 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 -- -646.7159 41.4919 131.1740 Red. masses -- 7.8708 4.4487 6.9128 Frc consts -- 1.9395 0.0045 0.0701 IR Inten -- 67.7740 0.5141 0.0050 Raman Activ -- 123.5103 0.4879 3.1656 Depolar (P) -- 0.5604 0.7500 0.7500 Depolar (U) -- 0.7183 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.11 0.19 -0.05 0.04 0.03 -0.01 2 6 0.33 -0.09 -0.17 -0.11 0.04 -0.11 0.19 0.04 -0.06 3 6 0.33 0.09 -0.17 0.11 0.04 0.11 -0.19 0.04 0.06 4 6 0.01 0.00 0.00 0.11 0.19 0.05 -0.04 0.03 0.01 5 1 -0.02 -0.01 0.10 -0.18 0.35 -0.02 0.03 -0.01 0.07 6 1 -0.10 0.03 -0.13 -0.20 0.13 -0.11 -0.01 0.08 -0.09 7 1 -0.02 0.01 0.10 0.18 0.35 0.02 -0.03 -0.01 -0.07 8 1 -0.10 -0.03 -0.13 0.19 0.13 0.11 0.01 0.08 0.09 9 6 -0.29 0.11 0.23 0.02 0.02 0.03 -0.02 -0.15 -0.04 10 1 0.21 -0.04 -0.10 0.05 0.07 0.04 0.00 -0.20 -0.08 11 6 -0.29 -0.11 0.23 -0.02 0.02 -0.03 0.02 -0.15 0.04 12 1 0.21 0.04 -0.10 -0.05 0.07 -0.04 0.00 -0.20 0.08 13 1 0.13 0.06 -0.07 0.17 0.04 0.20 -0.35 0.02 0.09 14 1 0.13 -0.06 -0.07 -0.17 0.04 -0.20 0.35 0.02 -0.09 15 6 -0.04 0.10 -0.04 0.05 -0.09 0.07 -0.10 0.14 0.04 16 1 -0.21 0.00 0.15 0.07 -0.19 0.12 -0.18 0.18 0.07 17 6 -0.04 -0.10 -0.04 -0.05 -0.09 -0.07 0.10 0.14 -0.04 18 1 -0.21 0.00 0.15 -0.07 -0.19 -0.12 0.18 0.18 -0.07 19 6 -0.03 -0.01 0.00 0.00 -0.05 -0.08 0.11 -0.06 -0.02 20 6 -0.03 0.01 0.00 0.00 -0.05 0.08 -0.11 -0.06 0.02 21 8 -0.01 0.00 -0.03 0.00 -0.09 0.00 0.00 0.00 0.00 22 8 0.02 0.00 0.00 0.01 -0.07 -0.18 0.32 -0.01 -0.11 23 8 0.02 0.00 0.00 -0.01 -0.07 0.18 -0.32 -0.01 0.11 4 5 6 A A A Frequencies -- 154.9751 192.5816 230.1021 Red. masses -- 8.9892 13.6448 5.5475 Frc consts -- 0.1272 0.2982 0.1731 IR Inten -- 6.3299 0.2307 0.8745 Raman Activ -- 1.5779 0.1598 2.2051 Depolar (P) -- 0.4324 0.7499 0.7500 Depolar (U) -- 0.6037 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.00 -0.03 0.12 0.00 0.00 0.08 -0.05 -0.09 2 6 0.18 0.00 -0.02 0.08 0.00 0.01 0.23 -0.13 -0.19 3 6 0.18 0.00 -0.02 0.08 0.00 0.01 -0.23 -0.13 0.19 4 6 0.23 0.00 -0.03 0.12 0.00 0.00 -0.08 -0.05 0.09 5 1 0.22 0.02 -0.04 0.12 -0.02 0.01 0.09 -0.12 -0.04 6 1 0.24 -0.01 -0.02 0.12 0.00 0.00 0.05 0.10 -0.20 7 1 0.22 -0.02 -0.04 0.12 0.02 0.01 -0.09 -0.12 0.04 8 1 0.24 0.01 -0.02 0.12 0.00 0.00 -0.05 0.10 0.20 9 6 0.05 0.00 -0.19 0.02 0.00 -0.10 -0.04 0.12 0.06 10 1 0.05 0.01 -0.17 0.09 0.00 -0.13 0.08 0.15 0.02 11 6 0.05 0.00 -0.19 0.02 0.00 -0.10 0.04 0.12 -0.06 12 1 0.05 -0.02 -0.17 0.09 0.00 -0.13 -0.08 0.15 -0.02 13 1 0.20 0.01 -0.04 0.08 0.00 0.00 -0.25 -0.14 0.23 14 1 0.20 -0.01 -0.04 0.08 0.00 0.00 0.25 -0.14 -0.22 15 6 0.12 0.00 0.05 0.07 0.00 0.03 -0.10 -0.10 0.09 16 1 0.07 0.00 0.08 0.05 0.00 0.04 -0.16 -0.12 0.15 17 6 0.12 0.00 0.05 0.07 0.00 0.03 0.10 -0.10 -0.09 18 1 0.07 0.00 0.08 0.05 0.00 0.04 0.16 -0.12 -0.15 19 6 -0.12 -0.01 -0.03 -0.13 0.01 0.04 -0.04 0.07 -0.06 20 6 -0.12 0.01 -0.03 -0.13 -0.01 0.04 0.04 0.07 0.06 21 8 -0.11 0.00 -0.04 -0.60 0.00 0.50 0.00 0.05 0.00 22 8 -0.33 -0.02 0.19 0.15 0.04 -0.23 -0.10 0.05 -0.06 23 8 -0.33 0.02 0.20 0.15 -0.04 -0.23 0.10 0.05 0.06 7 8 9 A A A Frequencies -- 262.5520 264.9931 403.1321 Red. masses -- 1.9054 3.7374 3.4680 Frc consts -- 0.0774 0.1546 0.3321 IR Inten -- 0.0137 3.6649 5.7538 Raman Activ -- 0.7829 4.9267 12.2062 Depolar (P) -- 0.7500 0.7460 0.4463 Depolar (U) -- 0.8571 0.8545 0.6172 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.03 -0.05 -0.14 0.00 0.16 0.15 -0.01 -0.05 2 6 -0.04 0.00 0.01 0.07 0.00 0.09 -0.10 0.02 0.04 3 6 0.04 0.00 0.00 0.07 0.00 0.09 -0.10 -0.02 0.04 4 6 -0.16 0.03 0.05 -0.14 0.00 0.16 0.15 0.01 -0.05 5 1 0.30 -0.13 -0.29 -0.17 -0.01 0.28 0.20 0.00 -0.25 6 1 0.41 0.23 0.11 -0.24 0.02 0.05 0.32 -0.01 0.13 7 1 -0.30 -0.13 0.30 -0.16 0.01 0.27 0.20 0.00 -0.25 8 1 -0.41 0.23 -0.11 -0.23 -0.02 0.05 0.32 0.01 0.13 9 6 0.02 0.00 -0.02 -0.03 0.00 -0.02 -0.09 -0.01 0.15 10 1 0.00 0.00 -0.01 -0.05 0.00 0.00 -0.10 0.00 0.17 11 6 -0.02 0.00 0.02 -0.03 0.00 -0.02 -0.09 0.01 0.15 12 1 0.00 0.00 0.01 -0.05 0.00 0.00 -0.10 0.00 0.17 13 1 0.10 0.01 0.01 0.10 0.01 0.11 -0.16 -0.03 0.08 14 1 -0.10 0.01 -0.01 0.10 -0.01 0.11 -0.16 0.03 0.08 15 6 0.05 -0.04 -0.04 0.21 0.00 -0.08 0.08 0.00 -0.13 16 1 0.11 -0.04 -0.09 0.38 0.00 -0.21 0.21 -0.01 -0.22 17 6 -0.05 -0.04 0.04 0.21 0.00 -0.08 0.08 0.00 -0.13 18 1 -0.11 -0.04 0.08 0.39 0.00 -0.21 0.21 0.01 -0.22 19 6 0.00 0.00 0.01 -0.03 0.00 -0.05 -0.03 0.00 0.06 20 6 0.00 0.00 -0.01 -0.03 0.00 -0.05 -0.03 0.00 0.06 21 8 0.00 -0.01 0.00 -0.01 0.00 -0.05 0.05 0.00 0.04 22 8 0.03 0.00 -0.05 -0.05 -0.02 -0.07 -0.06 -0.04 -0.07 23 8 -0.03 0.00 0.05 -0.05 0.02 -0.07 -0.06 0.04 -0.07 10 11 12 A A A Frequencies -- 436.1617 483.8871 587.9637 Red. masses -- 8.3270 6.0069 4.0967 Frc consts -- 0.9333 0.8287 0.8344 IR Inten -- 11.1176 0.3543 0.2440 Raman Activ -- 1.5486 10.3953 5.7787 Depolar (P) -- 0.7482 0.7500 0.7500 Depolar (U) -- 0.8559 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 -0.02 0.03 0.11 0.04 -0.03 -0.15 -0.16 2 6 0.07 0.00 -0.06 0.05 0.00 0.02 -0.01 0.03 -0.15 3 6 0.07 0.00 -0.06 -0.05 0.00 -0.02 0.01 0.03 0.15 4 6 -0.07 -0.01 -0.02 -0.03 0.11 -0.04 0.03 -0.15 0.16 5 1 -0.11 0.00 0.11 0.06 0.06 0.03 -0.08 -0.09 -0.11 6 1 -0.17 -0.01 -0.12 0.06 0.12 0.06 -0.09 -0.09 -0.25 7 1 -0.11 0.00 0.11 -0.06 0.06 -0.03 0.08 -0.09 0.11 8 1 -0.17 0.01 -0.12 -0.06 0.12 -0.06 0.09 -0.09 0.25 9 6 0.18 -0.03 0.07 -0.24 0.04 0.27 -0.02 0.03 0.02 10 1 0.23 0.01 0.08 -0.21 0.19 0.38 0.04 0.06 0.02 11 6 0.18 0.03 0.07 0.24 0.04 -0.27 0.02 0.03 -0.02 12 1 0.23 -0.01 0.08 0.21 0.19 -0.38 -0.04 0.06 -0.02 13 1 0.15 0.02 -0.12 0.03 0.01 0.03 -0.03 0.05 -0.07 14 1 0.15 -0.02 -0.12 -0.03 0.01 -0.03 0.03 0.05 0.07 15 6 -0.07 -0.01 0.10 0.02 -0.02 -0.08 0.20 0.14 0.00 16 1 -0.20 0.01 0.18 0.05 0.03 -0.13 0.47 0.06 -0.14 17 6 -0.07 0.01 0.10 -0.02 -0.02 0.08 -0.20 0.14 0.00 18 1 -0.20 -0.01 0.18 -0.05 0.03 0.13 -0.47 0.06 0.14 19 6 0.07 -0.01 0.08 0.13 -0.07 -0.14 0.02 -0.02 -0.01 20 6 0.07 0.01 0.08 -0.13 -0.07 0.14 -0.02 -0.02 0.01 21 8 0.19 0.00 0.22 0.00 -0.06 0.00 0.00 -0.03 0.00 22 8 -0.22 -0.20 -0.24 0.03 -0.04 0.14 0.02 -0.02 0.03 23 8 -0.22 0.20 -0.24 -0.03 -0.04 -0.14 -0.02 -0.02 -0.03 13 14 15 A A A Frequencies -- 619.2845 635.1995 648.8119 Red. masses -- 3.0793 5.8138 4.5393 Frc consts -- 0.6958 1.3821 1.1258 IR Inten -- 0.5127 0.0779 11.1102 Raman Activ -- 3.9288 16.4455 1.2427 Depolar (P) -- 0.7500 0.2759 0.7500 Depolar (U) -- 0.8571 0.4325 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.04 -0.07 0.06 -0.20 -0.01 -0.05 -0.03 2 6 -0.12 0.04 0.02 0.03 0.30 -0.02 -0.08 0.04 0.00 3 6 0.12 0.04 -0.02 0.03 -0.30 -0.02 0.08 0.04 0.00 4 6 0.00 -0.07 0.04 -0.07 -0.06 -0.20 0.01 -0.05 0.03 5 1 0.07 -0.10 -0.22 -0.11 -0.02 0.05 0.04 -0.07 -0.16 6 1 0.18 -0.04 0.12 -0.16 -0.12 -0.22 0.12 -0.02 0.08 7 1 -0.07 -0.10 0.22 -0.11 0.02 0.05 -0.04 -0.07 0.16 8 1 -0.18 -0.04 -0.12 -0.16 0.12 -0.22 -0.12 -0.02 -0.08 9 6 0.05 0.07 0.05 -0.06 -0.02 0.05 -0.20 -0.12 -0.01 10 1 0.11 0.19 0.13 -0.12 0.00 0.10 -0.36 -0.28 -0.08 11 6 -0.05 0.07 -0.05 -0.06 0.02 0.05 0.20 -0.12 0.01 12 1 -0.11 0.19 -0.13 -0.12 0.00 0.10 0.36 -0.28 0.08 13 1 0.02 0.03 -0.05 0.10 -0.28 -0.14 -0.02 0.03 -0.03 14 1 -0.02 0.03 0.05 0.10 0.28 -0.14 0.02 0.03 0.03 15 6 -0.09 0.04 0.18 0.15 -0.03 0.18 -0.03 0.06 0.12 16 1 -0.28 -0.06 0.39 0.08 0.20 0.06 -0.13 -0.01 0.25 17 6 0.09 0.04 -0.18 0.15 0.03 0.18 0.03 0.06 -0.12 18 1 0.28 -0.06 -0.39 0.08 -0.20 0.06 0.13 -0.01 -0.25 19 6 -0.01 -0.05 -0.05 -0.06 0.05 0.05 0.15 0.09 0.05 20 6 0.01 -0.05 0.05 -0.06 -0.05 0.05 -0.15 0.09 -0.05 21 8 0.00 -0.06 0.00 0.03 0.00 -0.03 0.00 0.10 0.00 22 8 0.06 0.01 0.07 0.01 0.07 -0.01 -0.12 -0.05 -0.09 23 8 -0.06 0.01 -0.07 0.01 -0.07 -0.01 0.12 -0.05 0.09 16 17 18 A A A Frequencies -- 685.8023 791.4773 810.3204 Red. masses -- 10.5914 8.3393 3.3198 Frc consts -- 2.9350 3.0779 1.2843 IR Inten -- 1.7355 20.7445 3.3895 Raman Activ -- 10.3258 0.4382 6.1770 Depolar (P) -- 0.1273 0.7500 0.3453 Depolar (U) -- 0.2258 0.8571 0.5133 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.05 0.01 0.00 0.01 -0.03 -0.01 0.00 2 6 0.02 -0.11 -0.01 0.04 0.00 0.00 -0.01 0.06 0.02 3 6 0.02 0.11 -0.01 -0.04 0.00 0.00 -0.01 -0.06 0.02 4 6 0.02 0.02 0.05 -0.01 0.00 -0.01 -0.03 0.01 0.00 5 1 0.00 0.06 0.04 -0.01 0.01 0.09 0.02 -0.09 -0.06 6 1 -0.01 0.01 0.01 -0.07 -0.01 -0.05 0.04 0.05 0.04 7 1 0.00 -0.06 0.04 0.01 0.01 -0.09 0.02 0.09 -0.06 8 1 -0.01 -0.01 0.01 0.07 -0.01 0.05 0.04 -0.05 0.04 9 6 0.00 -0.05 -0.05 -0.12 0.35 -0.15 -0.04 0.03 0.02 10 1 0.20 0.21 0.08 -0.03 0.30 -0.24 -0.05 0.03 0.02 11 6 0.00 0.05 -0.05 0.12 0.35 0.15 -0.04 -0.03 0.02 12 1 0.20 -0.21 0.08 0.03 0.30 0.24 -0.05 -0.03 0.02 13 1 0.13 0.13 -0.05 0.11 0.03 -0.06 -0.38 -0.14 0.25 14 1 0.13 -0.13 -0.05 -0.11 0.03 0.06 -0.38 0.14 0.25 15 6 -0.05 0.00 -0.03 -0.04 -0.03 -0.01 0.05 0.02 -0.03 16 1 0.03 -0.06 -0.04 -0.07 -0.01 -0.01 -0.30 0.00 0.25 17 6 -0.05 0.00 -0.03 0.04 -0.03 0.01 0.05 -0.02 -0.03 18 1 0.03 0.06 -0.04 0.06 -0.01 0.01 -0.30 0.00 0.25 19 6 -0.03 0.36 0.06 0.13 -0.04 0.28 0.19 0.05 -0.18 20 6 -0.03 -0.36 0.06 -0.13 -0.04 -0.28 0.19 -0.05 -0.18 21 8 0.21 0.00 0.13 0.00 -0.03 0.00 -0.04 0.00 0.13 22 8 -0.10 0.39 -0.09 0.08 -0.21 0.01 -0.06 0.02 0.04 23 8 -0.10 -0.39 -0.09 -0.08 -0.21 -0.01 -0.06 -0.02 0.04 19 20 21 A A A Frequencies -- 819.1231 847.8253 861.2333 Red. masses -- 1.4670 6.5400 3.5507 Frc consts -- 0.5799 2.7697 1.5517 IR Inten -- 131.6157 1.6514 12.0026 Raman Activ -- 7.6339 10.2468 16.6295 Depolar (P) -- 0.2210 0.7500 0.0219 Depolar (U) -- 0.3620 0.8571 0.0429 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.04 -0.04 0.01 0.00 0.05 0.21 0.17 2 6 0.01 -0.04 0.01 -0.02 -0.04 0.01 -0.03 0.14 -0.10 3 6 0.01 0.04 0.01 0.02 -0.04 -0.01 -0.03 -0.14 -0.10 4 6 -0.02 0.00 -0.04 0.04 0.01 0.00 0.05 -0.21 0.17 5 1 0.02 -0.05 -0.10 0.00 0.04 -0.16 0.08 0.21 0.09 6 1 0.04 0.02 0.02 0.04 0.01 0.08 0.06 0.17 0.19 7 1 0.02 0.05 -0.10 0.00 0.04 0.16 0.09 -0.21 0.09 8 1 0.04 -0.02 0.02 -0.04 0.01 -0.08 0.06 -0.17 0.20 9 6 -0.02 -0.02 0.03 -0.14 -0.02 0.17 -0.02 0.01 0.00 10 1 -0.29 0.01 0.16 -0.33 -0.03 0.25 0.11 -0.03 -0.09 11 6 -0.02 0.02 0.03 0.14 -0.02 -0.17 -0.02 -0.01 0.00 12 1 -0.29 -0.01 0.16 0.33 -0.03 -0.25 0.11 0.03 -0.09 13 1 0.37 0.11 -0.21 -0.16 -0.07 0.04 0.07 -0.11 -0.40 14 1 0.37 -0.11 -0.21 0.16 -0.07 -0.04 0.07 0.11 -0.40 15 6 -0.04 -0.02 0.05 0.04 0.04 0.02 -0.07 -0.01 -0.04 16 1 0.31 0.04 -0.25 -0.05 0.01 0.11 0.04 0.11 -0.21 17 6 -0.04 0.02 0.05 -0.04 0.04 -0.02 -0.07 0.01 -0.04 18 1 0.31 -0.04 -0.25 0.05 0.01 -0.11 0.04 -0.11 -0.21 19 6 0.07 0.01 -0.07 -0.33 -0.03 0.26 0.03 0.00 -0.02 20 6 0.07 -0.01 -0.07 0.33 -0.03 -0.27 0.03 0.00 -0.02 21 8 -0.03 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 0.02 22 8 -0.01 0.00 0.02 0.07 0.04 -0.07 -0.01 0.00 0.01 23 8 -0.01 0.00 0.02 -0.07 0.04 0.07 -0.01 0.00 0.01 22 23 24 A A A Frequencies -- 896.6649 926.1293 937.6603 Red. masses -- 1.1942 7.1359 1.7643 Frc consts -- 0.5657 3.6061 0.9139 IR Inten -- 4.3400 1.1664 0.9982 Raman Activ -- 10.1454 4.0365 16.0079 Depolar (P) -- 0.4434 0.5369 0.7500 Depolar (U) -- 0.6144 0.6987 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.00 -0.03 0.01 0.02 0.04 -0.04 0.00 2 6 0.01 0.02 0.00 0.01 0.00 -0.03 0.02 0.11 -0.04 3 6 0.01 -0.02 0.00 0.01 -0.01 -0.03 -0.03 0.11 0.04 4 6 -0.07 0.02 0.00 -0.03 -0.01 0.02 -0.04 -0.04 0.00 5 1 0.15 -0.34 -0.28 0.07 -0.11 -0.11 0.01 -0.09 0.17 6 1 0.27 0.26 0.21 0.11 0.14 0.10 -0.06 -0.09 -0.07 7 1 0.15 0.34 -0.28 0.07 0.11 -0.11 -0.01 -0.09 -0.17 8 1 0.27 -0.26 0.21 0.11 -0.14 0.10 0.06 -0.09 0.07 9 6 -0.01 0.02 -0.02 0.27 -0.03 0.28 -0.05 -0.02 0.01 10 1 0.24 -0.02 -0.16 0.15 -0.14 0.27 0.09 -0.09 -0.09 11 6 -0.01 -0.02 -0.02 0.27 0.03 0.28 0.05 -0.02 -0.01 12 1 0.24 0.02 -0.16 0.15 0.14 0.27 -0.09 -0.09 0.10 13 1 0.04 -0.02 0.00 0.08 0.01 -0.07 0.50 0.21 -0.20 14 1 0.04 0.02 0.00 0.09 -0.01 -0.07 -0.50 0.21 0.20 15 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.08 -0.05 0.02 16 1 0.05 0.06 -0.05 -0.19 -0.03 0.13 0.15 -0.06 -0.14 17 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.08 -0.05 -0.02 18 1 0.05 -0.06 -0.05 -0.19 0.03 0.13 -0.15 -0.06 0.14 19 6 -0.01 0.00 0.01 -0.01 0.06 -0.06 -0.05 -0.01 0.00 20 6 -0.01 0.00 0.01 -0.01 -0.06 -0.06 0.05 -0.01 0.00 21 8 0.02 0.00 0.00 -0.28 0.00 -0.27 0.00 -0.01 0.00 22 8 0.00 0.00 0.00 -0.05 0.09 -0.03 0.01 0.01 0.00 23 8 0.00 0.00 0.00 -0.05 -0.09 -0.03 -0.01 0.01 0.00 25 26 27 A A A Frequencies -- 952.8219 973.8416 1009.9897 Red. masses -- 2.3934 1.2465 7.6579 Frc consts -- 1.2802 0.6965 4.6025 IR Inten -- 3.3666 21.6173 101.4093 Raman Activ -- 1.5017 23.3799 0.1566 Depolar (P) -- 0.7500 0.5487 0.7500 Depolar (U) -- 0.8571 0.7086 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.19 0.02 0.00 -0.04 0.01 -0.01 0.01 2 6 0.00 0.07 -0.09 -0.02 -0.01 0.04 0.00 0.03 -0.02 3 6 0.00 0.07 0.09 -0.02 0.01 0.04 0.00 0.03 0.02 4 6 -0.03 -0.02 -0.19 0.02 0.00 -0.04 -0.01 -0.01 -0.01 5 1 0.11 -0.21 0.18 -0.07 0.14 0.05 0.01 -0.02 0.03 6 1 0.08 -0.12 0.28 -0.09 -0.16 -0.06 -0.01 -0.03 0.00 7 1 -0.11 -0.21 -0.18 -0.07 -0.14 0.05 -0.01 -0.02 -0.03 8 1 -0.08 -0.12 -0.28 -0.09 0.16 -0.06 0.01 -0.03 0.00 9 6 -0.01 0.01 -0.01 0.00 0.02 0.03 0.14 -0.04 0.14 10 1 0.07 -0.02 -0.06 0.46 -0.09 -0.26 0.27 0.25 0.33 11 6 0.01 0.01 0.01 0.00 -0.02 0.03 -0.14 -0.04 -0.14 12 1 -0.07 -0.02 0.06 0.46 0.09 -0.26 -0.27 0.25 -0.33 13 1 -0.21 0.02 0.33 -0.09 0.00 0.07 0.05 0.04 -0.01 14 1 0.21 0.02 -0.33 -0.09 0.00 0.07 -0.05 0.04 0.01 15 6 0.10 -0.01 0.04 -0.03 0.02 0.04 -0.01 -0.01 0.01 16 1 0.12 -0.21 0.16 0.27 0.07 -0.21 0.09 -0.03 -0.05 17 6 -0.10 -0.01 -0.04 -0.03 -0.02 0.04 0.01 -0.01 -0.01 18 1 -0.12 -0.21 -0.16 0.27 -0.07 -0.21 -0.09 -0.03 0.05 19 6 0.00 0.00 0.00 0.03 0.01 -0.03 0.00 -0.12 0.04 20 6 0.00 0.00 0.00 0.03 -0.01 -0.03 0.00 -0.12 -0.04 21 8 0.00 -0.01 0.00 -0.02 0.00 -0.01 0.00 0.55 0.00 22 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.17 -0.02 23 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.17 0.02 28 29 30 A A A Frequencies -- 1066.0367 1067.3114 1097.0500 Red. masses -- 2.6875 1.7610 2.2174 Frc consts -- 1.7995 1.1819 1.5723 IR Inten -- 7.2236 4.7582 22.4074 Raman Activ -- 10.1483 14.9485 2.8780 Depolar (P) -- 0.2241 0.7500 0.7500 Depolar (U) -- 0.3661 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.16 -0.05 0.04 -0.02 -0.03 0.02 0.04 0.08 2 6 -0.01 -0.14 -0.01 0.00 0.07 -0.02 0.01 -0.11 -0.02 3 6 -0.01 0.14 -0.01 0.00 0.07 0.02 -0.01 -0.11 0.02 4 6 -0.04 -0.16 -0.05 -0.04 -0.03 0.03 -0.02 0.04 -0.08 5 1 0.00 0.20 -0.22 -0.01 -0.05 0.17 0.03 0.05 0.03 6 1 0.03 0.25 -0.02 -0.09 -0.07 -0.14 0.00 0.07 0.05 7 1 0.00 -0.20 -0.22 0.01 -0.05 -0.17 -0.03 0.05 -0.03 8 1 0.02 -0.25 -0.02 0.09 -0.07 0.14 0.00 0.07 -0.05 9 6 0.02 0.01 -0.01 0.09 -0.03 0.03 0.05 -0.01 0.01 10 1 -0.09 0.09 0.10 -0.41 0.18 0.41 -0.14 0.10 0.18 11 6 0.02 -0.01 -0.01 -0.09 -0.03 -0.03 -0.05 -0.01 -0.01 12 1 -0.10 -0.09 0.10 0.41 0.18 -0.41 0.14 0.10 -0.18 13 1 -0.43 0.10 -0.13 -0.04 0.06 0.13 0.18 -0.07 -0.19 14 1 -0.43 -0.10 -0.13 0.03 0.05 -0.13 -0.18 -0.07 0.19 15 6 0.08 0.12 0.08 -0.02 -0.03 -0.04 -0.02 0.05 0.15 16 1 0.11 0.13 0.07 -0.07 -0.07 0.03 0.46 0.12 -0.26 17 6 0.08 -0.12 0.08 0.02 -0.04 0.04 0.02 0.05 -0.15 18 1 0.11 -0.13 0.07 0.07 -0.07 -0.03 -0.46 0.12 0.26 19 6 -0.01 0.00 0.01 0.06 0.05 0.07 0.04 0.03 0.04 20 6 -0.01 0.00 0.02 -0.06 0.05 -0.07 -0.04 0.03 -0.04 21 8 0.00 0.00 -0.01 0.00 -0.06 0.00 0.00 -0.04 0.00 22 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1116.3942 1149.0064 1160.9456 Red. masses -- 1.4130 1.5522 2.1339 Frc consts -- 1.0376 1.2074 1.6945 IR Inten -- 2.4818 0.1594 27.5416 Raman Activ -- 2.0361 0.2607 0.7409 Depolar (P) -- 0.6960 0.7500 0.7500 Depolar (U) -- 0.8208 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 -0.03 0.08 0.02 0.02 -0.09 -0.01 0.00 2 6 -0.04 -0.03 0.07 0.01 -0.06 0.00 0.02 0.02 -0.02 3 6 -0.04 0.03 0.07 -0.01 -0.06 0.00 -0.02 0.02 0.02 4 6 -0.02 -0.06 -0.03 -0.08 0.02 -0.02 0.09 -0.01 0.00 5 1 -0.03 0.15 -0.11 0.00 0.07 0.21 0.02 -0.09 -0.23 6 1 0.01 -0.01 0.03 -0.12 -0.01 -0.16 0.13 0.05 0.18 7 1 -0.03 -0.15 -0.11 0.00 0.07 -0.22 -0.02 -0.09 0.23 8 1 0.01 0.01 0.03 0.12 -0.01 0.16 -0.13 0.05 -0.18 9 6 -0.02 -0.02 0.01 0.01 -0.02 0.04 0.03 -0.04 0.10 10 1 0.14 -0.21 -0.21 0.23 0.00 -0.03 0.57 0.07 -0.03 11 6 -0.02 0.02 0.01 -0.01 -0.02 -0.04 -0.03 -0.04 -0.10 12 1 0.14 0.21 -0.21 -0.23 0.00 0.03 -0.57 0.07 0.03 13 1 0.39 0.11 -0.15 0.28 0.00 -0.20 0.01 0.02 0.04 14 1 0.39 -0.11 -0.15 -0.28 0.00 0.20 -0.01 0.02 -0.04 15 6 0.05 -0.01 -0.04 0.09 0.04 0.00 -0.03 -0.02 -0.03 16 1 -0.23 -0.14 0.27 -0.30 -0.03 0.34 0.02 0.03 -0.10 17 6 0.05 0.01 -0.04 -0.09 0.04 0.00 0.03 -0.02 0.03 18 1 -0.23 0.14 0.27 0.30 -0.03 -0.34 -0.02 0.03 0.10 19 6 0.00 -0.01 -0.02 0.02 0.02 0.03 0.08 0.08 0.10 20 6 0.00 0.01 -0.02 -0.02 0.02 -0.03 -0.08 0.08 -0.10 21 8 0.02 0.00 0.02 0.00 -0.02 0.00 0.00 -0.07 0.00 22 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 23 8 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.01 34 35 36 A A A Frequencies -- 1166.1142 1182.0030 1189.0232 Red. masses -- 1.5229 1.5738 1.6807 Frc consts -- 1.2201 1.2955 1.3999 IR Inten -- 27.6596 15.4919 2.5416 Raman Activ -- 29.1374 1.6034 8.8916 Depolar (P) -- 0.2226 0.7500 0.4784 Depolar (U) -- 0.3641 0.8571 0.6472 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.03 0.10 0.00 -0.03 0.01 -0.09 0.03 2 6 0.02 0.01 0.05 -0.07 0.01 0.07 -0.07 0.00 -0.02 3 6 0.02 -0.01 0.05 0.07 0.01 -0.07 -0.07 0.00 -0.02 4 6 -0.01 -0.05 -0.03 -0.10 0.00 0.03 0.01 0.09 0.03 5 1 -0.01 0.10 -0.08 -0.04 0.11 0.24 -0.01 -0.04 0.04 6 1 0.02 0.02 0.02 -0.16 -0.09 -0.23 0.01 -0.24 0.09 7 1 -0.01 -0.10 -0.08 0.04 0.11 -0.24 -0.01 0.04 0.04 8 1 0.02 -0.02 0.02 0.16 -0.09 0.23 0.01 0.24 0.09 9 6 -0.02 0.08 -0.03 -0.03 0.00 0.04 -0.02 0.03 -0.01 10 1 0.20 0.54 0.24 0.28 -0.04 -0.12 0.13 0.24 0.09 11 6 -0.02 -0.08 -0.03 0.03 0.00 -0.04 -0.02 -0.03 -0.01 12 1 0.20 -0.54 0.24 -0.28 -0.04 0.12 0.13 -0.24 0.09 13 1 0.16 -0.01 0.14 -0.34 -0.07 0.20 0.13 0.07 -0.38 14 1 0.16 0.01 0.14 0.34 -0.07 -0.20 0.13 -0.07 -0.38 15 6 -0.02 -0.04 -0.03 -0.03 -0.02 0.05 0.06 0.10 0.01 16 1 -0.01 -0.14 0.03 0.20 0.02 -0.15 -0.19 0.33 0.04 17 6 -0.02 0.04 -0.03 0.03 -0.02 -0.05 0.06 -0.10 0.01 18 1 -0.01 0.14 0.03 -0.20 0.02 0.15 -0.19 -0.33 0.04 19 6 0.04 0.02 0.04 0.00 0.01 0.02 0.02 0.01 0.01 20 6 0.04 -0.02 0.04 0.00 0.01 -0.02 0.02 -0.01 0.01 21 8 -0.04 0.00 -0.04 0.00 -0.01 0.00 -0.02 0.00 -0.02 22 8 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 23 8 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1294.3779 1303.3227 1317.3488 Red. masses -- 1.2200 2.0790 1.5949 Frc consts -- 1.2042 2.0807 1.6307 IR Inten -- 1.1486 219.8521 116.1147 Raman Activ -- 9.8232 61.1163 11.1022 Depolar (P) -- 0.7500 0.2228 0.2172 Depolar (U) -- 0.8571 0.3643 0.3569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.01 -0.02 0.01 -0.01 -0.01 0.01 2 6 0.05 0.04 0.05 -0.02 -0.02 -0.03 0.02 0.00 -0.01 3 6 -0.05 0.04 -0.05 -0.02 0.02 -0.03 0.02 0.00 -0.01 4 6 0.01 0.01 0.01 0.01 0.02 0.01 -0.01 0.01 0.01 5 1 -0.01 0.03 -0.03 0.04 -0.19 0.14 -0.05 0.25 -0.17 6 1 0.01 0.09 -0.02 -0.02 0.05 -0.05 0.04 0.04 0.04 7 1 0.01 0.03 0.03 0.04 0.19 0.14 -0.05 -0.25 -0.17 8 1 -0.01 0.09 0.02 -0.02 -0.05 -0.05 0.04 -0.04 0.04 9 6 0.00 0.00 0.00 -0.07 -0.05 -0.02 -0.02 -0.03 -0.03 10 1 0.01 0.02 0.02 0.04 -0.10 -0.11 -0.15 -0.21 -0.11 11 6 0.00 0.00 0.00 -0.07 0.05 -0.02 -0.02 0.03 -0.03 12 1 -0.01 0.02 -0.02 0.04 0.10 -0.11 -0.15 0.21 -0.11 13 1 -0.29 0.06 -0.47 -0.20 0.03 -0.32 0.16 -0.03 0.34 14 1 0.29 0.06 0.47 -0.19 -0.03 -0.31 0.16 0.03 0.34 15 6 0.03 -0.04 0.02 0.03 -0.05 0.02 0.00 0.02 0.00 16 1 0.17 -0.35 0.14 0.17 -0.41 0.17 -0.15 0.34 -0.13 17 6 -0.03 -0.04 -0.02 0.03 0.05 0.02 0.00 -0.02 0.00 18 1 -0.17 -0.35 -0.14 0.17 0.41 0.17 -0.15 -0.34 -0.13 19 6 0.01 0.00 0.00 0.12 0.06 0.10 0.08 0.05 0.09 20 6 -0.01 0.00 0.00 0.12 -0.06 0.10 0.08 -0.05 0.09 21 8 0.00 -0.01 0.00 -0.07 0.00 -0.07 -0.05 0.00 -0.05 22 8 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 23 8 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.01 0.01 -0.01 40 41 42 A A A Frequencies -- 1379.8977 1407.4118 1419.6649 Red. masses -- 1.1124 1.8124 1.0866 Frc consts -- 1.2479 2.1151 1.2903 IR Inten -- 5.0315 21.8650 1.5926 Raman Activ -- 8.5254 31.6498 3.9215 Depolar (P) -- 0.5579 0.2890 0.7500 Depolar (U) -- 0.7162 0.4485 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.01 0.01 -0.09 0.06 0.05 -0.01 0.00 2 6 -0.04 -0.01 0.02 -0.05 0.00 -0.09 0.03 0.00 -0.02 3 6 -0.04 0.01 0.02 -0.05 0.00 -0.09 -0.03 0.00 0.02 4 6 0.04 -0.01 -0.01 0.01 0.09 0.06 -0.05 -0.01 0.00 5 1 0.07 -0.23 0.22 -0.09 0.43 -0.29 -0.09 0.48 -0.19 6 1 -0.13 0.42 -0.35 -0.04 0.29 -0.17 0.06 -0.42 0.20 7 1 0.07 0.23 0.22 -0.09 -0.43 -0.29 0.09 0.48 0.19 8 1 -0.13 -0.42 -0.35 -0.04 -0.29 -0.17 -0.06 -0.42 -0.20 9 6 -0.01 -0.01 0.01 -0.02 -0.03 0.02 0.00 0.00 -0.01 10 1 0.08 0.04 0.01 0.17 0.12 0.06 0.01 0.04 0.02 11 6 -0.01 0.01 0.01 -0.02 0.03 0.02 0.00 0.00 0.01 12 1 0.08 -0.04 0.01 0.17 -0.12 0.06 -0.01 0.04 -0.02 13 1 0.13 0.03 0.08 0.04 0.00 0.05 0.01 0.01 -0.01 14 1 0.13 -0.03 0.08 0.04 0.00 0.05 -0.01 0.01 0.01 15 6 0.00 0.01 -0.01 0.05 -0.07 0.06 0.00 0.00 -0.01 16 1 -0.08 0.18 -0.06 0.07 -0.11 0.07 0.02 -0.04 0.00 17 6 0.00 -0.01 -0.01 0.05 0.07 0.06 0.00 0.00 0.01 18 1 -0.08 -0.18 -0.06 0.07 0.11 0.07 -0.02 -0.04 0.00 19 6 0.01 0.00 0.00 -0.02 -0.02 -0.04 0.00 0.00 0.00 20 6 0.01 0.00 0.00 -0.02 0.02 -0.04 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1465.2891 1514.7218 1528.9906 Red. masses -- 1.5291 1.3802 1.4026 Frc consts -- 1.9343 1.8657 1.9319 IR Inten -- 4.8834 7.5408 1.0996 Raman Activ -- 1.6474 0.3300 0.3122 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 0.00 0.00 0.00 0.01 -0.09 0.08 0.02 0.00 0.04 2 6 -0.01 0.00 0.00 0.00 0.02 0.00 -0.06 0.02 -0.09 3 6 0.01 0.00 0.00 0.00 0.02 0.00 0.06 0.02 0.09 4 6 0.00 0.00 0.00 -0.01 -0.09 -0.08 -0.02 0.00 -0.04 5 1 0.01 -0.05 0.02 -0.07 0.36 -0.23 0.01 0.06 -0.02 6 1 -0.01 0.02 -0.02 -0.06 0.46 -0.24 -0.03 0.04 -0.02 7 1 -0.01 -0.05 -0.02 0.07 0.36 0.23 -0.01 0.06 0.02 8 1 0.01 0.02 0.02 0.06 0.46 0.24 0.03 0.04 0.02 9 6 -0.08 -0.07 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.23 0.58 0.28 0.00 0.01 0.01 -0.01 0.00 0.00 11 6 0.08 -0.07 0.10 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.23 0.58 -0.28 0.00 0.01 -0.01 0.01 0.00 0.00 13 1 -0.01 0.00 0.02 0.05 0.02 0.11 -0.27 0.03 -0.38 14 1 0.01 0.00 -0.02 -0.05 0.02 -0.11 0.27 0.03 0.38 15 6 0.00 0.00 0.00 -0.02 0.01 -0.02 0.01 -0.06 0.00 16 1 -0.02 0.03 0.00 0.02 -0.08 0.02 -0.23 0.42 -0.16 17 6 0.00 0.00 0.00 0.02 0.01 0.02 -0.01 -0.06 0.00 18 1 0.02 0.03 0.00 -0.02 -0.08 -0.02 0.23 0.42 0.16 19 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1545.5080 1600.8988 1655.5783 Red. masses -- 2.3448 1.7038 3.6690 Frc consts -- 3.2999 2.5728 5.9251 IR Inten -- 31.3833 4.0387 7.2986 Raman Activ -- 93.3059 5.2874 5.9772 Depolar (P) -- 0.2785 0.4935 0.7416 Depolar (U) -- 0.4356 0.6609 0.8516 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.00 -0.01 -0.04 -0.01 -0.01 -0.05 -0.02 2 6 0.00 0.06 0.06 0.08 0.00 0.11 0.05 0.09 0.05 3 6 0.00 -0.06 0.06 0.08 0.00 0.11 0.05 -0.09 0.05 4 6 0.01 0.07 0.00 -0.01 0.04 -0.01 -0.01 0.05 -0.02 5 1 -0.07 0.21 -0.10 -0.06 0.15 -0.10 -0.15 0.22 0.10 6 1 -0.02 0.31 -0.19 0.01 0.13 -0.07 0.17 0.23 0.05 7 1 -0.07 -0.21 -0.10 -0.06 -0.15 -0.10 -0.15 -0.22 0.10 8 1 -0.02 -0.31 -0.19 0.01 -0.13 -0.07 0.17 -0.24 0.05 9 6 0.05 0.19 0.00 -0.01 -0.05 0.00 -0.01 -0.21 -0.02 10 1 -0.30 -0.16 -0.17 0.05 0.02 0.04 0.13 0.10 0.21 11 6 0.05 -0.19 0.00 -0.01 0.05 0.00 -0.01 0.21 -0.02 12 1 -0.30 0.16 -0.17 0.05 -0.02 0.04 0.13 -0.10 0.21 13 1 0.01 -0.03 -0.22 -0.31 0.00 -0.42 0.07 -0.09 0.00 14 1 0.02 0.03 -0.22 -0.31 0.00 -0.42 0.07 0.09 0.00 15 6 -0.03 0.08 -0.02 -0.02 -0.09 -0.03 -0.08 0.22 -0.05 16 1 0.11 -0.19 0.06 -0.21 0.26 -0.17 0.19 -0.28 0.12 17 6 -0.03 -0.08 -0.02 -0.02 0.09 -0.03 -0.07 -0.22 -0.05 18 1 0.11 0.19 0.06 -0.20 -0.26 -0.17 0.19 0.28 0.12 19 6 0.01 0.01 0.03 0.00 0.00 0.00 -0.01 0.00 -0.02 20 6 0.01 -0.01 0.03 0.00 0.00 0.00 -0.01 0.00 -0.02 21 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 0.02 -0.02 0.00 -0.01 0.00 0.01 -0.02 0.01 23 8 -0.01 -0.02 -0.02 0.00 0.01 0.00 0.01 0.02 0.01 49 50 51 A A A Frequencies -- 1669.2862 1702.7217 1725.4424 Red. masses -- 1.1670 1.1377 2.6455 Frc consts -- 1.9159 1.9433 4.6404 IR Inten -- 17.4074 6.2319 14.2536 Raman Activ -- 14.0376 19.3866 12.3177 Depolar (P) -- 0.7500 0.7019 0.7500 Depolar (U) -- 0.8571 0.8249 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.04 -0.01 -0.02 -0.05 -0.01 0.00 0.00 2 6 0.02 0.01 0.02 -0.01 -0.02 -0.02 0.11 0.07 0.12 3 6 -0.02 0.01 -0.02 -0.01 0.02 -0.02 -0.11 0.07 -0.12 4 6 0.01 -0.04 0.04 -0.01 0.02 -0.05 0.01 0.00 0.00 5 1 -0.22 0.19 0.40 -0.21 0.16 0.44 0.09 -0.03 -0.32 6 1 0.35 0.23 0.23 0.35 0.19 0.25 -0.18 -0.09 -0.15 7 1 0.22 0.19 -0.40 -0.21 -0.16 0.44 -0.09 -0.03 0.32 8 1 -0.35 0.23 -0.23 0.35 -0.19 0.25 0.18 -0.09 0.14 9 6 0.00 0.00 0.00 0.00 0.03 0.00 0.01 0.00 0.00 10 1 0.00 0.00 0.00 -0.01 -0.01 -0.03 -0.02 -0.01 0.01 11 6 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 12 1 0.00 0.00 0.00 -0.01 0.01 -0.03 0.02 -0.01 -0.01 13 1 0.03 0.02 0.04 0.00 0.02 0.01 0.12 0.09 0.20 14 1 -0.03 0.02 -0.04 0.00 -0.02 0.01 -0.12 0.09 -0.20 15 6 0.03 -0.02 0.03 0.01 -0.03 0.01 0.13 -0.10 0.12 16 1 -0.03 0.13 -0.02 -0.03 0.04 -0.01 -0.10 0.42 -0.05 17 6 -0.03 -0.03 -0.03 0.01 0.03 0.01 -0.13 -0.10 -0.12 18 1 0.03 0.13 0.02 -0.03 -0.04 -0.01 0.10 0.42 0.05 19 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1980.6917 2064.5322 3208.2857 Red. masses -- 12.7064 12.3339 1.0742 Frc consts -- 29.3703 30.9738 6.5146 IR Inten -- 637.7774 229.6599 9.0386 Raman Activ -- 34.3638 96.5763 54.0914 Depolar (P) -- 0.7500 0.1211 0.7500 Depolar (U) -- 0.8571 0.2160 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.04 2 6 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.04 5 1 0.01 0.03 -0.04 0.01 -0.04 0.02 -0.10 -0.03 -0.01 6 1 -0.02 -0.01 -0.03 0.00 -0.01 0.01 0.48 -0.21 -0.46 7 1 -0.01 0.03 0.04 0.01 0.04 0.02 0.10 -0.03 0.01 8 1 0.02 -0.01 0.03 0.00 0.01 0.01 -0.48 -0.21 0.47 9 6 -0.02 -0.05 -0.02 0.03 0.04 0.02 0.00 0.00 0.00 10 1 0.05 0.09 0.05 -0.08 -0.13 -0.03 0.00 0.00 0.00 11 6 0.02 -0.05 0.02 0.03 -0.04 0.02 0.00 0.00 0.00 12 1 -0.05 0.09 -0.05 -0.08 0.13 -0.03 0.00 0.00 0.00 13 1 -0.04 0.00 0.00 -0.02 0.01 0.01 0.00 0.01 0.00 14 1 0.04 0.00 0.00 -0.02 -0.01 0.01 0.00 0.01 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 19 6 -0.22 0.51 -0.16 -0.19 0.54 -0.14 0.00 0.00 0.00 20 6 0.22 0.51 0.16 -0.19 -0.54 -0.14 0.00 0.00 0.00 21 8 0.00 -0.02 0.00 0.02 0.00 0.02 0.00 0.00 0.00 22 8 0.13 -0.34 0.09 0.11 -0.32 0.08 0.00 0.00 0.00 23 8 -0.13 -0.34 -0.09 0.11 0.32 0.08 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3229.5223 3292.2173 3306.8154 Red. masses -- 1.0708 1.0882 1.0914 Frc consts -- 6.5804 6.9494 7.0315 IR Inten -- 20.7316 3.2973 7.8872 Raman Activ -- 181.9796 18.3599 38.6650 Depolar (P) -- 0.1834 0.7500 0.5747 Depolar (U) -- 0.3099 0.8571 0.7299 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.04 -0.06 -0.02 -0.01 -0.06 -0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.02 0.04 0.06 -0.02 0.01 -0.06 0.02 -0.01 5 1 -0.15 -0.05 -0.03 0.62 0.25 0.19 0.62 0.25 0.19 6 1 0.47 -0.20 -0.46 0.05 -0.03 -0.06 0.09 -0.05 -0.10 7 1 -0.15 0.05 -0.03 -0.63 0.25 -0.19 0.61 -0.25 0.19 8 1 0.47 0.20 -0.46 -0.05 -0.03 0.06 0.09 0.05 -0.10 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.02 0.00 0.01 -0.04 0.00 -0.01 0.06 0.00 14 1 0.00 0.02 0.00 -0.01 -0.04 0.00 -0.01 -0.06 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3339.8364 3350.9701 3363.3979 Red. masses -- 1.0856 1.0878 1.0936 Frc consts -- 7.1347 7.1967 7.2892 IR Inten -- 1.2028 4.2209 10.0526 Raman Activ -- 49.3572 88.4937 19.3285 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.03 0.00 0.01 0.05 -0.01 -0.01 -0.05 0.00 3 6 0.00 -0.03 0.00 0.01 -0.05 -0.01 0.01 -0.05 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.03 0.01 0.01 -0.04 -0.02 -0.01 0.03 0.01 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 7 1 -0.03 0.01 -0.01 -0.04 0.02 -0.01 -0.03 0.01 -0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 13 1 -0.04 0.32 0.04 -0.07 0.53 0.06 -0.08 0.62 0.07 14 1 0.04 0.32 -0.04 -0.07 -0.53 0.06 0.08 0.62 -0.07 15 6 0.03 0.03 0.04 0.02 0.02 0.03 -0.02 -0.01 -0.02 16 1 -0.33 -0.31 -0.44 -0.23 -0.22 -0.31 0.17 0.16 0.23 17 6 -0.03 0.03 -0.04 0.02 -0.02 0.03 0.02 -0.01 0.02 18 1 0.33 -0.31 0.44 -0.23 0.22 -0.31 -0.17 0.15 -0.23 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3373.5138 3470.3125 3487.9193 Red. masses -- 1.0984 1.0909 1.1004 Frc consts -- 7.3651 7.7408 7.8874 IR Inten -- 12.9468 0.1277 1.2641 Raman Activ -- 212.6306 42.7653 73.2299 Depolar (P) -- 0.1483 0.7500 0.1017 Depolar (U) -- 0.2582 0.8571 0.1846 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 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.02 0.04 -0.05 -0.02 0.04 -0.05 10 1 0.00 0.00 0.00 0.22 -0.42 0.53 0.22 -0.42 0.52 11 6 0.00 0.00 0.00 0.02 0.04 0.05 -0.02 -0.04 -0.05 12 1 0.00 0.00 0.00 -0.22 -0.42 -0.52 0.22 0.42 0.52 13 1 -0.06 0.44 0.05 0.00 -0.01 0.00 0.00 0.01 0.00 14 1 -0.06 -0.44 0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 15 6 -0.03 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.28 0.27 0.38 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.03 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.28 -0.27 0.38 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1500.865842003.911422629.32830 X 1.00000 -0.00001 0.00153 Y 0.00001 1.00000 0.00001 Z -0.00153 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05771 0.04322 0.03294 Rotational constants (GHZ): 1.20247 0.90061 0.68639 1 imaginary frequencies ignored. Zero-point vibrational energy 513183.4 (Joules/Mol) 122.65377 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 59.70 188.73 222.97 277.08 331.07 (Kelvin) 377.75 381.27 580.02 627.54 696.20 845.95 891.01 913.91 933.49 986.72 1138.76 1165.87 1178.53 1219.83 1239.12 1290.10 1332.49 1349.08 1370.90 1401.14 1453.15 1533.79 1535.62 1578.41 1606.24 1653.16 1670.34 1677.78 1700.64 1710.74 1862.32 1875.19 1895.37 1985.36 2024.95 2042.58 2108.22 2179.34 2199.87 2223.64 2303.33 2382.00 2401.73 2449.83 2482.52 2849.77 2970.40 4616.00 4646.56 4736.76 4757.76 4805.27 4821.29 4839.17 4853.73 4993.00 5018.33 Zero-point correction= 0.195461 (Hartree/Particle) Thermal correction to Energy= 0.204926 Thermal correction to Enthalpy= 0.205870 Thermal correction to Gibbs Free Energy= 0.159888 Sum of electronic and zero-point Energies= -605.408130 Sum of electronic and thermal Energies= -605.398665 Sum of electronic and thermal Enthalpies= -605.397721 Sum of electronic and thermal Free Energies= -605.443703 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.593 37.060 96.777 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.448 Vibrational 126.816 31.098 24.891 Vibration 1 0.594 1.981 5.187 Vibration 2 0.612 1.922 2.929 Vibration 3 0.620 1.897 2.610 Vibration 4 0.635 1.850 2.203 Vibration 5 0.652 1.795 1.878 Vibration 6 0.670 1.741 1.645 Vibration 7 0.671 1.737 1.629 Vibration 8 0.769 1.463 0.951 Vibration 9 0.797 1.391 0.839 Vibration 10 0.840 1.286 0.700 Vibration 11 0.945 1.057 0.471 Vibration 12 0.979 0.991 0.418 Q Log10(Q) Ln(Q) Total Bot 0.286225D-73 -73.543293 -169.339690 Total V=0 0.230376D+17 16.362436 37.675902 Vib (Bot) 0.304447D-87 -87.516488 -201.514160 Vib (Bot) 1 0.498601D+01 0.697753 1.606636 Vib (Bot) 2 0.155370D+01 0.191367 0.440640 Vib (Bot) 3 0.130649D+01 0.116106 0.267344 Vib (Bot) 4 0.103827D+01 0.016310 0.037554 Vib (Bot) 5 0.855923D+00 -0.067565 -0.155575 Vib (Bot) 6 0.738852D+00 -0.131443 -0.302658 Vib (Bot) 7 0.731155D+00 -0.135990 -0.313130 Vib (Bot) 8 0.441113D+00 -0.355450 -0.818454 Vib (Bot) 9 0.397555D+00 -0.400603 -0.922423 Vib (Bot) 10 0.344477D+00 -0.462839 -1.065727 Vib (Bot) 11 0.257099D+00 -0.589899 -1.358293 Vib (Bot) 12 0.236323D+00 -0.626494 -1.442556 Vib (V=0) 0.245043D+03 2.389242 5.501432 Vib (V=0) 1 0.551102D+01 0.741232 1.706749 Vib (V=0) 2 0.213217D+01 0.328822 0.757141 Vib (V=0) 3 0.189890D+01 0.278502 0.641274 Vib (V=0) 4 0.165239D+01 0.218112 0.502222 Vib (V=0) 5 0.149126D+01 0.173554 0.399624 Vib (V=0) 6 0.139213D+01 0.143681 0.330837 Vib (V=0) 7 0.138577D+01 0.141691 0.326256 Vib (V=0) 8 0.116677D+01 0.066985 0.154238 Vib (V=0) 9 0.113879D+01 0.056443 0.129964 Vib (V=0) 10 0.110718D+01 0.044217 0.101814 Vib (V=0) 11 0.106223D+01 0.026218 0.060368 Vib (V=0) 12 0.105304D+01 0.022443 0.051677 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100665D+07 6.002879 13.822140 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103995 0.000128137 -0.000108888 2 6 0.000032310 0.000033998 0.000065513 3 6 0.000025839 -0.000020602 0.000061769 4 6 0.000100869 -0.000135298 -0.000101406 5 1 -0.000131195 -0.000051722 0.000067764 6 1 0.000048565 -0.000056617 0.000089192 7 1 -0.000124077 0.000051065 0.000055335 8 1 0.000044892 0.000058713 0.000086431 9 6 -0.000021334 0.000153641 -0.000041428 10 1 -0.000035807 -0.000006520 -0.000010827 11 6 -0.000008626 -0.000155089 -0.000034726 12 1 -0.000031610 0.000013921 -0.000016799 13 1 -0.000000189 0.000055200 -0.000016779 14 1 -0.000000637 -0.000059254 -0.000016258 15 6 -0.000040608 0.000079591 0.000015924 16 1 0.000010696 0.000017810 -0.000024368 17 6 -0.000042668 -0.000083113 0.000015201 18 1 0.000011464 -0.000018715 -0.000023513 19 6 -0.000020625 0.000054890 -0.000033647 20 6 -0.000022918 -0.000071156 -0.000029209 21 8 0.000041761 -0.000015441 -0.000012166 22 8 0.000028449 0.000020154 0.000009223 23 8 0.000031455 0.000006407 0.000003661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155089 RMS 0.000061045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000112138 RMS 0.000014282 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 --- -0.01876 0.00015 0.00114 0.00282 0.00289 Eigenvalues --- 0.00375 0.00431 0.00431 0.00711 0.00736 Eigenvalues --- 0.00754 0.00952 0.00982 0.01154 0.01228 Eigenvalues --- 0.01235 0.01319 0.01407 0.01662 0.01672 Eigenvalues --- 0.01917 0.02059 0.02146 0.02160 0.02318 Eigenvalues --- 0.02699 0.03066 0.03194 0.03582 0.03608 Eigenvalues --- 0.03962 0.04319 0.04470 0.05151 0.06726 Eigenvalues --- 0.06807 0.07280 0.07442 0.09288 0.10180 Eigenvalues --- 0.10664 0.11014 0.12916 0.15702 0.18669 Eigenvalues --- 0.21124 0.21810 0.23141 0.25883 0.27915 Eigenvalues --- 0.28000 0.29776 0.30119 0.30588 0.31216 Eigenvalues --- 0.34646 0.36631 0.37061 0.39656 0.39800 Eigenvalues --- 0.46693 0.79991 0.81368 Eigenvectors required to have negative eigenvalues: R6 R12 R28 R33 R10 1 0.31662 0.31661 0.22365 0.22365 0.17387 R16 R13 R7 R19 R5 1 0.17380 0.16425 0.16419 0.16226 0.16225 Angle between quadratic step and forces= 77.02 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030497 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87010 0.00001 0.00000 0.00005 0.00005 2.87016 R2 2.94592 0.00000 0.00000 -0.00016 -0.00016 2.94575 R3 2.03855 0.00011 0.00000 0.00043 0.00043 2.03897 R4 2.04963 0.00011 0.00000 0.00030 0.00030 2.04992 R5 5.49099 0.00003 0.00000 0.00111 0.00111 5.49210 R6 4.27285 0.00002 0.00000 -0.00070 -0.00070 4.27215 R7 4.73533 0.00002 0.00000 0.00125 0.00125 4.73659 R8 2.02938 0.00003 0.00000 0.00014 0.00014 2.02953 R9 2.58880 -0.00002 0.00000 0.00019 0.00019 2.58899 R10 5.36148 0.00001 0.00000 -0.00208 -0.00208 5.35940 R11 2.87011 0.00001 0.00000 0.00005 0.00005 2.87016 R12 4.27292 0.00002 0.00000 -0.00076 -0.00076 4.27216 R13 4.73577 0.00002 0.00000 0.00082 0.00082 4.73658 R14 2.02939 0.00003 0.00000 0.00013 0.00013 2.02953 R15 2.58879 -0.00001 0.00000 0.00020 0.00020 2.58899 R16 5.36092 0.00001 0.00000 -0.00151 -0.00151 5.35941 R17 2.03857 0.00011 0.00000 0.00040 0.00040 2.03897 R18 2.04963 0.00011 0.00000 0.00029 0.00029 2.04992 R19 5.49133 0.00003 0.00000 0.00077 0.00077 5.49210 R20 4.58305 0.00001 0.00000 0.00116 0.00116 4.58421 R21 5.02726 -0.00001 0.00000 -0.00093 -0.00093 5.02632 R22 5.07858 -0.00002 0.00000 0.00074 0.00074 5.07932 R23 4.58361 0.00001 0.00000 0.00060 0.00060 4.58421 R24 5.02563 0.00000 0.00000 0.00072 0.00072 5.02635 R25 5.08048 -0.00001 0.00000 -0.00118 -0.00118 5.07930 R26 2.00933 -0.00001 0.00000 0.00004 0.00004 2.00937 R27 2.59482 -0.00003 0.00000 0.00002 0.00002 2.59484 R28 4.98481 0.00003 0.00000 -0.00056 -0.00056 4.98425 R29 5.15601 -0.00001 0.00000 -0.00136 -0.00136 5.15465 R30 2.79961 0.00001 0.00000 -0.00009 -0.00009 2.79951 R31 5.23299 0.00000 0.00000 0.00019 0.00019 5.23318 R32 2.00930 0.00000 0.00000 0.00006 0.00006 2.00937 R33 4.98484 0.00003 0.00000 -0.00059 -0.00059 4.98425 R34 5.15577 -0.00001 0.00000 -0.00112 -0.00112 5.15465 R35 2.79957 0.00001 0.00000 -0.00006 -0.00006 2.79951 R36 5.23249 0.00000 0.00000 0.00070 0.00070 5.23319 R37 2.02788 0.00003 0.00000 0.00007 0.00007 2.02796 R38 2.64110 0.00005 0.00000 -0.00003 -0.00003 2.64107 R39 2.02788 0.00003 0.00000 0.00007 0.00007 2.02796 R40 2.63705 0.00001 0.00000 0.00010 0.00010 2.63715 R41 2.25096 0.00001 0.00000 0.00001 0.00001 2.25098 R42 2.63709 0.00000 0.00000 0.00006 0.00006 2.63715 R43 2.25099 -0.00001 0.00000 -0.00001 -0.00001 2.25098 A1 1.96505 0.00000 0.00000 -0.00001 -0.00001 1.96504 A2 1.94438 -0.00001 0.00000 0.00006 0.00006 1.94444 A3 1.84971 0.00001 0.00000 0.00007 0.00007 1.84978 A4 1.94918 0.00000 0.00000 -0.00015 -0.00015 1.94903 A5 1.89377 0.00000 0.00000 0.00030 0.00030 1.89408 A6 1.53878 0.00000 0.00000 0.00007 0.00007 1.53885 A7 1.85478 0.00000 0.00000 -0.00026 -0.00026 1.85452 A8 1.43816 0.00000 0.00000 0.00050 0.00050 1.43866 A9 2.71935 0.00000 0.00000 -0.00051 -0.00051 2.71884 A10 2.14794 0.00000 0.00000 0.00067 0.00067 2.14861 A11 2.02421 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0.47850 D145 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D146 2.29448 0.00000 0.00000 0.00120 0.00120 2.29568 D147 0.48725 0.00000 0.00000 0.00023 0.00023 0.48748 D148 0.91628 -0.00001 0.00000 0.00017 0.00017 0.91644 D149 -1.31791 -0.00001 0.00000 0.00045 0.00045 -1.31746 D150 -0.00039 0.00000 0.00000 0.00040 0.00040 0.00001 D151 -0.47899 0.00000 0.00000 0.00050 0.00050 -0.47849 D152 1.81565 0.00001 0.00000 0.00153 0.00153 1.81719 D153 0.00842 0.00000 0.00000 0.00056 0.00056 0.00898 D154 0.43745 0.00000 0.00000 0.00050 0.00050 0.43795 D155 -1.79674 0.00000 0.00000 0.00078 0.00078 -1.79596 D156 -1.81624 -0.00001 0.00000 -0.00095 -0.00095 -1.81718 D157 -2.29483 0.00000 0.00000 -0.00085 -0.00085 -2.29568 D158 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D159 -1.80742 -0.00001 0.00000 -0.00078 -0.00078 -1.80820 D160 -1.37839 -0.00001 0.00000 -0.00084 -0.00084 -1.37924 D161 2.67061 -0.00001 0.00000 -0.00057 -0.00057 2.67004 D162 -0.00958 0.00000 0.00000 0.00061 0.00061 -0.00897 D163 -0.48817 0.00000 0.00000 0.00070 0.00070 -0.48747 D164 1.80647 0.00001 0.00000 0.00174 0.00174 1.80821 D165 -0.00076 0.00000 0.00000 0.00077 0.00077 0.00001 D166 0.42827 0.00000 0.00000 0.00071 0.00071 0.42897 D167 -1.80592 0.00000 0.00000 0.00098 0.00099 -1.80493 D168 -0.43800 0.00000 0.00000 0.00006 0.00006 -0.43794 D169 -0.91659 0.00001 0.00000 0.00016 0.00016 -0.91644 D170 1.37805 0.00001 0.00000 0.00119 0.00119 1.37924 D171 -0.42918 0.00000 0.00000 0.00022 0.00022 -0.42896 D172 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D173 -2.23434 0.00000 0.00000 0.00044 0.00044 -2.23390 D174 1.79626 0.00000 0.00000 -0.00029 -0.00029 1.79597 D175 1.31766 0.00000 0.00000 -0.00020 -0.00020 1.31747 D176 -2.67088 0.00001 0.00000 0.00084 0.00084 -2.67004 D177 1.80507 0.00000 0.00000 -0.00013 -0.00013 1.80495 D178 2.23410 0.00000 0.00000 -0.00019 -0.00019 2.23391 D179 -0.00008 0.00000 0.00000 0.00009 0.00009 0.00000 D180 -1.60764 0.00000 0.00000 0.00002 0.00002 -1.60762 D181 2.54654 0.00001 0.00000 0.00004 0.00004 2.54658 D182 0.00031 0.00000 0.00000 -0.00031 -0.00031 0.00000 D183 -2.12870 0.00000 0.00000 -0.00029 -0.00029 -2.12899 D184 -2.69594 -0.00001 0.00000 0.00014 0.00014 -2.69580 D185 1.45824 0.00000 0.00000 0.00016 0.00016 1.45840 D186 -1.96460 -0.00002 0.00000 -0.00038 -0.00038 -1.96498 D187 2.18959 -0.00001 0.00000 -0.00036 -0.00036 2.18923 D188 -0.03137 0.00000 0.00000 0.00030 0.00030 -0.03107 D189 1.45216 0.00000 0.00000 -0.00041 -0.00041 1.45174 D190 -1.66969 0.00000 0.00000 0.00003 0.00003 -1.66966 D191 2.02059 0.00000 0.00000 0.00117 0.00117 2.02177 D192 -2.77907 0.00000 0.00000 0.00047 0.00047 -2.77860 D193 0.38227 0.00000 0.00000 0.00091 0.00091 0.38318 D194 -1.55391 0.00000 0.00000 0.00063 0.00063 -1.55328 D195 -0.07038 0.00000 0.00000 -0.00007 -0.00007 -0.07046 D196 3.09096 0.00000 0.00000 0.00036 0.00036 3.09132 D197 0.76552 0.00001 0.00000 0.00044 0.00044 0.76596 D198 2.24905 0.00001 0.00000 -0.00027 -0.00027 2.24878 D199 -0.87280 0.00001 0.00000 0.00017 0.00017 -0.87262 D200 0.25891 0.00002 0.00000 0.00064 0.00064 0.25955 D201 1.74244 0.00001 0.00000 -0.00007 -0.00007 1.74237 D202 -1.37941 0.00001 0.00000 0.00037 0.00037 -1.37904 D203 -0.49993 0.00000 0.00000 -0.00018 -0.00018 -0.50011 D204 -2.54654 -0.00001 0.00000 -0.00004 -0.00004 -2.54658 D205 1.60766 0.00000 0.00000 -0.00003 -0.00003 1.60762 D206 2.12929 0.00000 0.00000 -0.00032 -0.00032 2.12898 D207 0.00031 0.00000 0.00000 -0.00031 -0.00031 0.00000 D208 -1.45830 0.00000 0.00000 -0.00010 -0.00010 -1.45840 D209 2.69590 0.00001 0.00000 -0.00010 -0.00010 2.69580 D210 -2.18880 0.00001 0.00000 -0.00044 -0.00044 -2.18924 D211 1.96540 0.00001 0.00000 -0.00043 -0.00043 1.96497 D212 0.03100 0.00000 0.00000 0.00008 0.00008 0.03108 D213 -1.45162 0.00000 0.00000 -0.00013 -0.00013 -1.45175 D214 1.67026 0.00000 0.00000 -0.00061 -0.00061 1.66966 D215 1.55314 0.00000 0.00000 0.00014 0.00014 1.55329 D216 0.07052 0.00000 0.00000 -0.00007 -0.00007 0.07046 D217 -3.09077 0.00000 0.00000 -0.00055 -0.00055 -3.09132 D218 -2.02127 0.00000 0.00000 -0.00049 -0.00049 -2.02176 D219 2.77930 0.00000 0.00000 -0.00070 -0.00070 2.77860 D220 -0.38200 0.00000 0.00000 -0.00118 -0.00118 -0.38318 D221 -0.76602 -0.00001 0.00000 0.00007 0.00007 -0.76596 D222 -2.24864 -0.00001 0.00000 -0.00015 -0.00015 -2.24879 D223 0.87325 -0.00001 0.00000 -0.00063 -0.00063 0.87262 D224 -0.25991 -0.00001 0.00000 0.00038 0.00038 -0.25953 D225 -1.74253 -0.00001 0.00000 0.00017 0.00017 -1.74237 D226 1.37936 -0.00001 0.00000 -0.00031 -0.00031 1.37904 D227 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D228 0.86825 0.00001 0.00000 0.00030 0.00030 0.86855 D229 1.18389 0.00001 0.00000 0.00044 0.00044 1.18434 D230 2.89422 0.00000 0.00000 -0.00011 -0.00011 2.89411 D231 -0.86844 -0.00001 0.00000 -0.00011 -0.00011 -0.86855 D232 -0.00015 0.00000 0.00000 0.00016 0.00016 0.00000 D233 0.31549 0.00000 0.00000 0.00030 0.00030 0.31579 D234 2.02582 -0.00001 0.00000 -0.00026 -0.00026 2.02556 D235 -1.18425 -0.00001 0.00000 -0.00009 -0.00009 -1.18433 D236 -0.31596 0.00000 0.00000 0.00018 0.00018 -0.31578 D237 -0.00032 0.00000 0.00000 0.00033 0.00033 0.00000 D238 1.71001 -0.00001 0.00000 -0.00023 -0.00023 1.70978 D239 -2.89429 0.00000 0.00000 0.00019 0.00019 -2.89411 D240 -2.02601 0.00001 0.00000 0.00045 0.00045 -2.02555 D241 -1.71037 0.00001 0.00000 0.00060 0.00060 -1.70977 D242 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D243 0.11886 0.00001 0.00000 0.00071 0.00071 0.11957 D244 -1.08778 0.00000 0.00000 -0.00016 -0.00016 -1.08794 D245 1.08935 0.00001 0.00000 0.00088 0.00088 1.09023 D246 -0.11729 0.00000 0.00000 0.00001 0.00001 -0.11728 D247 -2.03469 0.00001 0.00000 0.00131 0.00131 -2.03339 D248 3.04185 0.00000 0.00000 0.00044 0.00044 3.04229 D249 -0.11981 0.00000 0.00000 0.00025 0.00025 -0.11955 D250 1.08754 0.00000 0.00000 0.00040 0.00040 1.08794 D251 -1.09011 -0.00001 0.00000 -0.00011 -0.00011 -1.09022 D252 0.11724 0.00000 0.00000 0.00004 0.00004 0.11728 D253 2.03390 -0.00001 0.00000 -0.00050 -0.00050 2.03340 D254 -3.04194 0.00000 0.00000 -0.00036 -0.00036 -3.04229 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001789 0.001800 YES RMS Displacement 0.000305 0.001200 YES Predicted change in Energy=-2.996821D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5188 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5589 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0788 -DE/DX = 0.0001 ! ! R4 R(1,6) 1.0846 -DE/DX = 0.0001 ! ! R5 R(1,9) 2.9057 -DE/DX = 0.0 ! ! R6 R(2,9) 2.2611 -DE/DX = 0.0 ! ! R7 R(2,10) 2.5058 -DE/DX = 0.0 ! ! R8 R(2,14) 1.0739 -DE/DX = 0.0 ! ! R9 R(2,17) 1.3699 -DE/DX = 0.0 ! ! R10 R(2,20) 2.8372 -DE/DX = 0.0 ! ! R11 R(3,4) 1.5188 -DE/DX = 0.0 ! ! R12 R(3,11) 2.2611 -DE/DX = 0.0 ! ! R13 R(3,12) 2.5061 -DE/DX = 0.0 ! ! R14 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R15 R(3,15) 1.3699 -DE/DX = 0.0 ! ! R16 R(3,19) 2.8369 -DE/DX = 0.0 ! ! R17 R(4,7) 1.0788 -DE/DX = 0.0001 ! ! R18 R(4,8) 1.0846 -DE/DX = 0.0001 ! ! R19 R(4,11) 2.9059 -DE/DX = 0.0 ! ! R20 R(5,20) 2.4252 -DE/DX = 0.0 ! ! R21 R(5,21) 2.6603 -DE/DX = 0.0 ! ! R22 R(5,23) 2.6875 -DE/DX = 0.0 ! ! R23 R(7,19) 2.4255 -DE/DX = 0.0 ! ! R24 R(7,21) 2.6595 -DE/DX = 0.0 ! ! R25 R(7,22) 2.6885 -DE/DX = 0.0 ! ! R26 R(9,10) 1.0633 -DE/DX = 0.0 ! ! R27 R(9,11) 1.3731 -DE/DX = 0.0 ! ! R28 R(9,14) 2.6378 -DE/DX = 0.0 ! ! R29 R(9,17) 2.7284 -DE/DX = 0.0 ! ! R30 R(9,20) 1.4815 -DE/DX = 0.0 ! ! R31 R(10,17) 2.7692 -DE/DX = 0.0 ! ! R32 R(11,12) 1.0633 -DE/DX = 0.0 ! ! R33 R(11,13) 2.6379 -DE/DX = 0.0 ! ! R34 R(11,15) 2.7283 -DE/DX = 0.0 ! ! R35 R(11,19) 1.4815 -DE/DX = 0.0 ! ! R36 R(12,15) 2.7689 -DE/DX = 0.0 ! ! R37 R(15,16) 1.0731 -DE/DX = 0.0 ! ! R38 R(15,17) 1.3976 -DE/DX = 0.0001 ! ! R39 R(17,18) 1.0731 -DE/DX = 0.0 ! ! R40 R(19,21) 1.3955 -DE/DX = 0.0 ! ! R41 R(19,22) 1.1912 -DE/DX = 0.0 ! ! R42 R(20,21) 1.3955 -DE/DX = 0.0 ! ! R43 R(20,23) 1.1912 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.5891 -DE/DX = 0.0 ! ! A2 A(2,1,5) 111.4047 -DE/DX = 0.0 ! ! A3 A(2,1,6) 105.9807 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.6798 -DE/DX = 0.0 ! ! A5 A(4,1,6) 108.5053 -DE/DX = 0.0 ! ! A6 A(4,1,9) 88.1655 -DE/DX = 0.0 ! ! A7 A(5,1,6) 106.271 -DE/DX = 0.0 ! ! A8 A(5,1,9) 82.4003 -DE/DX = 0.0 ! ! A9 A(6,1,9) 155.807 -DE/DX = 0.0 ! ! A10 A(1,2,10) 123.0678 -DE/DX = 0.0 ! ! A11 A(1,2,14) 115.9787 -DE/DX = 0.0 ! ! A12 A(1,2,17) 119.6095 -DE/DX = 0.0 ! ! A13 A(1,2,20) 77.5895 -DE/DX = 0.0 ! ! A14 A(10,2,14) 81.9593 -DE/DX = 0.0 ! ! A15 A(10,2,20) 48.4009 -DE/DX = 0.0 ! ! A16 A(14,2,17) 120.0648 -DE/DX = 0.0 ! ! A17 A(14,2,20) 86.8347 -DE/DX = 0.0 ! ! A18 A(17,2,20) 124.8043 -DE/DX = 0.0 ! ! A19 A(4,3,12) 123.0761 -DE/DX = 0.0 ! ! A20 A(4,3,13) 115.9781 -DE/DX = 0.0 ! ! A21 A(4,3,15) 119.6107 -DE/DX = 0.0 ! ! A22 A(4,3,19) 77.6079 -DE/DX = 0.0 ! ! A23 A(12,3,13) 81.9721 -DE/DX = 0.0 ! ! A24 A(12,3,19) 48.4023 -DE/DX = 0.0 ! ! A25 A(13,3,15) 120.065 -DE/DX = 0.0 ! ! A26 A(13,3,19) 86.8147 -DE/DX = 0.0 ! ! A27 A(15,3,19) 124.8052 -DE/DX = 0.0 ! ! A28 A(1,4,3) 112.5888 -DE/DX = 0.0 ! ! A29 A(1,4,7) 111.6769 -DE/DX = 0.0 ! ! A30 A(1,4,8) 108.5032 -DE/DX = 0.0 ! ! A31 A(1,4,11) 88.1705 -DE/DX = 0.0 ! ! A32 A(3,4,7) 111.4111 -DE/DX = 0.0 ! ! A33 A(3,4,8) 105.9795 -DE/DX = 0.0 ! ! A34 A(7,4,8) 106.2709 -DE/DX = 0.0 ! ! A35 A(7,4,11) 82.4057 -DE/DX = 0.0 ! ! A36 A(8,4,11) 155.8013 -DE/DX = 0.0 ! ! A37 A(1,5,20) 106.1862 -DE/DX = 0.0 ! ! A38 A(1,5,21) 109.643 -DE/DX = 0.0 ! ! A39 A(1,5,23) 123.8308 -DE/DX = 0.0 ! ! A40 A(21,5,23) 50.1571 -DE/DX = 0.0 ! ! A41 A(4,7,19) 106.1811 -DE/DX = 0.0 ! ! A42 A(4,7,21) 109.6669 -DE/DX = 0.0 ! ! A43 A(4,7,22) 123.8012 -DE/DX = 0.0 ! ! A44 A(21,7,22) 50.1544 -DE/DX = 0.0 ! ! A45 A(1,9,10) 120.8146 -DE/DX = 0.0 ! ! A46 A(1,9,11) 91.8423 -DE/DX = 0.0 ! ! A47 A(1,9,14) 46.7045 -DE/DX = 0.0 ! ! A48 A(1,9,17) 52.5207 -DE/DX = 0.0 ! ! A49 A(1,9,20) 75.6501 -DE/DX = 0.0 ! ! A50 A(2,9,11) 107.4058 -DE/DX = 0.0 ! ! A51 A(10,9,11) 126.5994 -DE/DX = 0.0 ! ! A52 A(10,9,14) 75.4509 -DE/DX = 0.0 ! ! A53 A(10,9,20) 119.7468 -DE/DX = 0.0 ! ! A54 A(11,9,14) 131.1644 -DE/DX = 0.0 ! ! A55 A(11,9,17) 90.2516 -DE/DX = 0.0 ! ! A56 A(11,9,20) 108.0013 -DE/DX = 0.0 ! ! A57 A(14,9,17) 46.5541 -DE/DX = 0.0 ! ! A58 A(14,9,20) 87.8979 -DE/DX = 0.0 ! ! A59 A(17,9,20) 125.7563 -DE/DX = 0.0 ! ! A60 A(3,11,9) 107.4009 -DE/DX = 0.0 ! ! A61 A(4,11,9) 91.8218 -DE/DX = 0.0 ! ! A62 A(4,11,12) 120.8286 -DE/DX = 0.0 ! ! A63 A(4,11,13) 46.7023 -DE/DX = 0.0 ! ! A64 A(4,11,15) 52.5201 -DE/DX = 0.0 ! ! A65 A(4,11,19) 75.6525 -DE/DX = 0.0 ! ! A66 A(9,11,12) 126.5985 -DE/DX = 0.0 ! ! A67 A(9,11,13) 131.1599 -DE/DX = 0.0 ! ! A68 A(9,11,15) 90.2627 -DE/DX = 0.0 ! ! A69 A(9,11,19) 108.0052 -DE/DX = 0.0 ! ! A70 A(12,11,13) 75.4741 -DE/DX = 0.0 ! ! A71 A(12,11,19) 119.7465 -DE/DX = 0.0 ! ! A72 A(13,11,15) 46.5554 -DE/DX = 0.0 ! ! A73 A(13,11,19) 87.87 -DE/DX = 0.0 ! ! A74 A(15,11,19) 125.7472 -DE/DX = 0.0 ! ! A75 A(3,15,16) 120.0832 -DE/DX = 0.0 ! ! A76 A(3,15,17) 118.9949 -DE/DX = 0.0 ! ! A77 A(11,15,16) 112.6568 -DE/DX = 0.0 ! ! A78 A(11,15,17) 89.7426 -DE/DX = 0.0 ! ! A79 A(12,15,16) 90.4465 -DE/DX = 0.0 ! ! A80 A(12,15,17) 102.9688 -DE/DX = 0.0 ! ! A81 A(16,15,17) 119.3737 -DE/DX = 0.0 ! ! A82 A(2,17,15) 118.9947 -DE/DX = 0.0 ! ! A83 A(2,17,18) 120.0841 -DE/DX = 0.0 ! ! A84 A(9,17,15) 89.7432 -DE/DX = 0.0 ! ! A85 A(9,17,18) 112.6624 -DE/DX = 0.0 ! ! A86 A(10,17,15) 102.9801 -DE/DX = 0.0 ! ! A87 A(10,17,18) 90.4546 -DE/DX = 0.0 ! ! A88 A(15,17,18) 119.373 -DE/DX = 0.0 ! ! A89 A(3,19,7) 47.6862 -DE/DX = 0.0 ! ! A90 A(3,19,21) 113.0745 -DE/DX = 0.0 ! ! A91 A(3,19,22) 102.675 -DE/DX = 0.0 ! ! A92 A(7,19,11) 95.6003 -DE/DX = 0.0 ! ! A93 A(11,19,21) 106.6737 -DE/DX = 0.0 ! ! A94 A(11,19,22) 131.1018 -DE/DX = 0.0 ! ! A95 A(21,19,22) 122.215 -DE/DX = 0.0 ! ! A96 A(2,20,5) 47.6816 -DE/DX = 0.0 ! ! A97 A(2,20,21) 113.0903 -DE/DX = 0.0 ! ! A98 A(2,20,23) 102.6699 -DE/DX = 0.0 ! ! A99 A(5,20,9) 95.5992 -DE/DX = 0.0 ! ! A100 A(9,20,21) 106.6746 -DE/DX = 0.0 ! ! A101 A(9,20,23) 131.1008 -DE/DX = 0.0 ! ! A102 A(21,20,23) 122.2151 -DE/DX = 0.0 ! ! A103 A(5,21,7) 52.5726 -DE/DX = 0.0 ! ! A104 A(5,21,19) 107.674 -DE/DX = 0.0 ! ! A105 A(7,21,20) 107.6541 -DE/DX = 0.0 ! ! A106 A(19,21,20) 110.1913 -DE/DX = 0.0 ! ! D1 D(4,1,2,10) -72.9839 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -170.5452 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 32.8322 -DE/DX = 0.0 ! ! D4 D(4,1,2,20) -90.34 -DE/DX = 0.0 ! ! D5 D(5,1,2,10) 53.375 -DE/DX = 0.0 ! ! D6 D(5,1,2,14) -44.1864 -DE/DX = 0.0 ! ! D7 D(5,1,2,17) 159.191 -DE/DX = 0.0 ! ! D8 D(5,1,2,20) 36.0188 -DE/DX = 0.0 ! ! D9 D(6,1,2,10) 168.5442 -DE/DX = 0.0 ! ! D10 D(6,1,2,14) 70.9829 -DE/DX = 0.0 ! ! D11 D(6,1,2,17) -85.6397 -DE/DX = 0.0 ! ! D12 D(6,1,2,20) 151.1881 -DE/DX = 0.0 ! ! D13 D(2,1,4,3) -0.0061 -DE/DX = 0.0 ! ! D14 D(2,1,4,7) 126.2109 -DE/DX = 0.0 ! ! D15 D(2,1,4,8) -116.9842 -DE/DX = 0.0 ! ! D16 D(2,1,4,11) 45.1267 -DE/DX = 0.0 ! ! D17 D(5,1,4,3) -126.2169 -DE/DX = 0.0 ! ! D18 D(5,1,4,7) 0.0 -DE/DX = 0.0 ! ! D19 D(5,1,4,8) 116.805 -DE/DX = 0.0 ! ! D20 D(5,1,4,11) -81.0842 -DE/DX = 0.0 ! ! D21 D(6,1,4,3) 116.975 -DE/DX = 0.0 ! ! D22 D(6,1,4,7) -116.8081 -DE/DX = 0.0 ! ! D23 D(6,1,4,8) -0.0031 -DE/DX = 0.0 ! ! D24 D(6,1,4,11) 162.1077 -DE/DX = 0.0 ! ! D25 D(9,1,4,3) -45.1409 -DE/DX = 0.0 ! ! D26 D(9,1,4,7) 81.076 -DE/DX = 0.0 ! ! D27 D(9,1,4,8) -162.119 -DE/DX = 0.0 ! ! D28 D(9,1,4,11) -0.0081 -DE/DX = 0.0 ! ! D29 D(2,1,5,20) -44.394 -DE/DX = 0.0 ! ! D30 D(2,1,5,21) -77.2653 -DE/DX = 0.0 ! ! D31 D(2,1,5,23) -22.6954 -DE/DX = 0.0 ! ! D32 D(4,1,5,20) 82.4627 -DE/DX = 0.0 ! ! D33 D(4,1,5,21) 49.5914 -DE/DX = 0.0 ! ! D34 D(4,1,5,23) 104.1613 -DE/DX = 0.0 ! ! D35 D(6,1,5,20) -159.3839 -DE/DX = 0.0 ! ! D36 D(6,1,5,21) 167.7447 -DE/DX = 0.0 ! ! D37 D(6,1,5,23) -137.6853 -DE/DX = 0.0 ! ! D38 D(9,1,5,20) -2.5005 -DE/DX = 0.0 ! ! D39 D(9,1,5,21) -35.3719 -DE/DX = 0.0 ! ! D40 D(9,1,5,23) 19.1981 -DE/DX = 0.0 ! ! D41 D(4,1,9,10) 135.5593 -DE/DX = 0.0 ! ! D42 D(4,1,9,11) 0.0172 -DE/DX = 0.0 ! ! D43 D(4,1,9,14) 151.0065 -DE/DX = 0.0 ! ! D44 D(4,1,9,17) 88.9213 -DE/DX = 0.0 ! ! D45 D(4,1,9,20) -108.0979 -DE/DX = 0.0 ! ! D46 D(5,1,9,10) -112.283 -DE/DX = 0.0 ! ! D47 D(5,1,9,11) 112.175 -DE/DX = 0.0 ! ! D48 D(5,1,9,14) -96.8357 -DE/DX = 0.0 ! ! D49 D(5,1,9,17) -158.9209 -DE/DX = 0.0 ! ! D50 D(5,1,9,20) 4.0599 -DE/DX = 0.0 ! ! D51 D(6,1,9,10) 0.8436 -DE/DX = 0.0 ! ! D52 D(6,1,9,11) -134.6984 -DE/DX = 0.0 ! ! D53 D(6,1,9,14) 16.2909 -DE/DX = 0.0 ! ! D54 D(6,1,9,17) -45.7943 -DE/DX = 0.0 ! ! D55 D(6,1,9,20) 117.1865 -DE/DX = 0.0 ! ! D56 D(1,2,17,15) -34.9075 -DE/DX = 0.0 ! ! D57 D(1,2,17,18) 159.3668 -DE/DX = 0.0 ! ! D58 D(14,2,17,15) 169.4321 -DE/DX = 0.0 ! ! D59 D(14,2,17,18) 3.7063 -DE/DX = 0.0 ! ! D60 D(20,2,17,15) 60.4857 -DE/DX = 0.0 ! ! D61 D(20,2,17,18) -105.24 -DE/DX = 0.0 ! ! D62 D(1,2,20,5) -19.2292 -DE/DX = 0.0 ! ! D63 D(1,2,20,21) 37.2999 -DE/DX = 0.0 ! ! D64 D(1,2,20,23) -96.317 -DE/DX = 0.0 ! ! D65 D(10,2,20,5) -179.6993 -DE/DX = 0.0 ! ! D66 D(10,2,20,21) -123.1702 -DE/DX = 0.0 ! ! D67 D(10,2,20,23) 103.2129 -DE/DX = 0.0 ! ! D68 D(14,2,20,5) 98.2465 -DE/DX = 0.0 ! ! D69 D(14,2,20,21) 154.7756 -DE/DX = 0.0 ! ! D70 D(14,2,20,23) 21.1587 -DE/DX = 0.0 ! ! D71 D(17,2,20,5) -136.8205 -DE/DX = 0.0 ! ! D72 D(17,2,20,21) -80.2914 -DE/DX = 0.0 ! ! D73 D(17,2,20,23) 146.0918 -DE/DX = 0.0 ! ! D74 D(12,3,4,1) 72.9694 -DE/DX = 0.0 ! ! D75 D(12,3,4,7) -53.3904 -DE/DX = 0.0 ! ! D76 D(12,3,4,8) -168.5621 -DE/DX = 0.0 ! ! D77 D(13,3,4,1) 170.5519 -DE/DX = 0.0 ! ! D78 D(13,3,4,7) 44.1922 -DE/DX = 0.0 ! ! D79 D(13,3,4,8) -70.9795 -DE/DX = 0.0 ! ! D80 D(15,3,4,1) -32.8234 -DE/DX = 0.0 ! ! D81 D(15,3,4,7) -159.1831 -DE/DX = 0.0 ! ! D82 D(15,3,4,8) 85.6452 -DE/DX = 0.0 ! ! D83 D(19,3,4,1) 90.3598 -DE/DX = 0.0 ! ! D84 D(19,3,4,7) -36.0 -DE/DX = 0.0 ! ! D85 D(19,3,4,8) -151.1716 -DE/DX = 0.0 ! ! D86 D(4,3,15,16) -159.3667 -DE/DX = 0.0 ! ! D87 D(4,3,15,17) 34.9072 -DE/DX = 0.0 ! ! D88 D(13,3,15,16) -3.7042 -DE/DX = 0.0 ! ! D89 D(13,3,15,17) -169.4304 -DE/DX = 0.0 ! ! D90 D(19,3,15,16) 105.2133 -DE/DX = 0.0 ! ! D91 D(19,3,15,17) -60.5129 -DE/DX = 0.0 ! ! D92 D(4,3,19,7) 19.2156 -DE/DX = 0.0 ! ! D93 D(4,3,19,21) -37.2528 -DE/DX = 0.0 ! ! D94 D(4,3,19,22) 96.3568 -DE/DX = 0.0 ! ! D95 D(12,3,19,7) 179.6492 -DE/DX = 0.0 ! ! D96 D(12,3,19,21) 123.1807 -DE/DX = 0.0 ! ! D97 D(12,3,19,22) -103.2096 -DE/DX = 0.0 ! ! D98 D(13,3,19,7) -98.2617 -DE/DX = 0.0 ! ! D99 D(13,3,19,21) -154.7302 -DE/DX = 0.0 ! ! D100 D(13,3,19,22) -21.1205 -DE/DX = 0.0 ! ! D101 D(15,3,19,7) 136.8209 -DE/DX = 0.0 ! ! D102 D(15,3,19,21) 80.3525 -DE/DX = 0.0 ! ! D103 D(15,3,19,22) -146.0379 -DE/DX = 0.0 ! ! D104 D(1,4,7,19) -82.5007 -DE/DX = 0.0 ! ! D105 D(1,4,7,21) -49.623 -DE/DX = 0.0 ! ! D106 D(1,4,7,22) -104.2045 -DE/DX = 0.0 ! ! D107 D(3,4,7,19) 44.3584 -DE/DX = 0.0 ! ! D108 D(3,4,7,21) 77.236 -DE/DX = 0.0 ! ! D109 D(3,4,7,22) 22.6546 -DE/DX = 0.0 ! ! D110 D(8,4,7,19) 159.3501 -DE/DX = 0.0 ! ! D111 D(8,4,7,21) -167.7723 -DE/DX = 0.0 ! ! D112 D(8,4,7,22) 137.6463 -DE/DX = 0.0 ! ! D113 D(11,4,7,19) 2.4706 -DE/DX = 0.0 ! ! D114 D(11,4,7,21) 35.3483 -DE/DX = 0.0 ! ! D115 D(11,4,7,22) -19.2331 -DE/DX = 0.0 ! ! D116 D(1,4,11,9) 0.0172 -DE/DX = 0.0 ! ! D117 D(1,4,11,12) -135.5146 -DE/DX = 0.0 ! ! D118 D(1,4,11,13) -151.0046 -DE/DX = 0.0 ! ! D119 D(1,4,11,15) -88.9165 -DE/DX = 0.0 ! ! D120 D(1,4,11,19) 108.1416 -DE/DX = 0.0 ! ! D121 D(7,4,11,9) -112.1362 -DE/DX = 0.0 ! ! D122 D(7,4,11,12) 112.332 -DE/DX = 0.0 ! ! D123 D(7,4,11,13) 96.8419 -DE/DX = 0.0 ! ! D124 D(7,4,11,15) 158.93 -DE/DX = 0.0 ! ! D125 D(7,4,11,19) -4.0119 -DE/DX = 0.0 ! ! D126 D(8,4,11,9) 134.7293 -DE/DX = 0.0 ! ! D127 D(8,4,11,12) -0.8025 -DE/DX = 0.0 ! ! D128 D(8,4,11,13) -16.2926 -DE/DX = 0.0 ! ! D129 D(8,4,11,15) 45.7955 -DE/DX = 0.0 ! ! D130 D(8,4,11,19) -117.1464 -DE/DX = 0.0 ! ! D131 D(1,5,20,2) 28.135 -DE/DX = 0.0 ! ! D132 D(1,5,20,9) 4.889 -DE/DX = 0.0 ! ! D133 D(1,5,21,7) -52.1218 -DE/DX = 0.0 ! ! D134 D(1,5,21,19) -15.4812 -DE/DX = 0.0 ! ! D135 D(23,5,21,7) -170.2911 -DE/DX = 0.0 ! ! D136 D(23,5,21,19) -133.6504 -DE/DX = 0.0 ! ! D137 D(4,7,19,3) -28.1153 -DE/DX = 0.0 ! ! D138 D(4,7,19,11) -4.8309 -DE/DX = 0.0 ! ! D139 D(4,7,21,5) 52.1334 -DE/DX = 0.0 ! ! D140 D(4,7,21,20) 15.5441 -DE/DX = 0.0 ! ! D141 D(22,7,21,5) 170.2462 -DE/DX = 0.0 ! ! D142 D(22,7,21,20) 133.657 -DE/DX = 0.0 ! ! D143 D(17,9,10,2) 28.6488 -DE/DX = 0.0 ! ! D144 D(1,9,11,3) 27.4123 -DE/DX = 0.0 ! ! D145 D(1,9,11,4) -0.0092 -DE/DX = 0.0 ! ! D146 D(1,9,11,12) 131.4641 -DE/DX = 0.0 ! ! D147 D(1,9,11,13) 27.9174 -DE/DX = 0.0 ! ! D148 D(1,9,11,15) 52.4987 -DE/DX = 0.0 ! ! D149 D(1,9,11,19) -75.5106 -DE/DX = 0.0 ! ! D150 D(2,9,11,3) -0.0225 -DE/DX = 0.0 ! ! D151 D(2,9,11,4) -27.4441 -DE/DX = 0.0 ! ! D152 D(2,9,11,12) 104.0293 -DE/DX = 0.0 ! ! D153 D(2,9,11,13) 0.4825 -DE/DX = 0.0 ! ! D154 D(2,9,11,15) 25.0639 -DE/DX = 0.0 ! ! D155 D(2,9,11,19) -102.9455 -DE/DX = 0.0 ! ! D156 D(10,9,11,3) -104.0626 -DE/DX = 0.0 ! ! D157 D(10,9,11,4) -131.4842 -DE/DX = 0.0 ! ! D158 D(10,9,11,12) -0.0108 -DE/DX = 0.0 ! ! D159 D(10,9,11,13) -103.5575 -DE/DX = 0.0 ! ! D160 D(10,9,11,15) -78.9762 -DE/DX = 0.0 ! ! D161 D(10,9,11,19) 153.0145 -DE/DX = 0.0 ! ! D162 D(14,9,11,3) -0.5486 -DE/DX = 0.0 ! ! D163 D(14,9,11,4) -27.9702 -DE/DX = 0.0 ! ! D164 D(14,9,11,12) 103.5032 -DE/DX = 0.0 ! ! D165 D(14,9,11,13) -0.0436 -DE/DX = 0.0 ! ! D166 D(14,9,11,15) 24.5378 -DE/DX = 0.0 ! ! D167 D(14,9,11,19) -103.4715 -DE/DX = 0.0 ! ! D168 D(17,9,11,3) -25.0954 -DE/DX = 0.0 ! ! D169 D(17,9,11,4) -52.517 -DE/DX = 0.0 ! ! D170 D(17,9,11,12) 78.9564 -DE/DX = 0.0 ! ! D171 D(17,9,11,13) -24.5903 -DE/DX = 0.0 ! ! D172 D(17,9,11,15) -0.009 -DE/DX = 0.0 ! ! D173 D(17,9,11,19) -128.0183 -DE/DX = 0.0 ! ! D174 D(20,9,11,3) 102.9181 -DE/DX = 0.0 ! ! D175 D(20,9,11,4) 75.4965 -DE/DX = 0.0 ! ! D176 D(20,9,11,12) -153.0301 -DE/DX = 0.0 ! ! D177 D(20,9,11,13) 103.4232 -DE/DX = 0.0 ! ! D178 D(20,9,11,15) 128.0045 -DE/DX = 0.0 ! ! D179 D(20,9,11,19) -0.0048 -DE/DX = 0.0 ! ! D180 D(1,9,17,15) -92.1111 -DE/DX = 0.0 ! ! D181 D(1,9,17,18) 145.906 -DE/DX = 0.0 ! ! D182 D(11,9,17,15) 0.0176 -DE/DX = 0.0 ! ! D183 D(11,9,17,18) -121.9653 -DE/DX = 0.0 ! ! D184 D(14,9,17,15) -154.4659 -DE/DX = 0.0 ! ! D185 D(14,9,17,18) 83.5512 -DE/DX = 0.0 ! ! D186 D(20,9,17,15) -112.5631 -DE/DX = 0.0 ! ! D187 D(20,9,17,18) 125.454 -DE/DX = 0.0 ! ! D188 D(1,9,20,5) -1.7973 -DE/DX = 0.0 ! ! D189 D(1,9,20,21) 83.2024 -DE/DX = 0.0 ! ! D190 D(1,9,20,23) -95.6662 -DE/DX = 0.0 ! ! D191 D(10,9,20,5) 115.7715 -DE/DX = 0.0 ! ! D192 D(10,9,20,21) -159.2288 -DE/DX = 0.0 ! ! D193 D(10,9,20,23) 21.9026 -DE/DX = 0.0 ! ! D194 D(11,9,20,5) -89.0325 -DE/DX = 0.0 ! ! D195 D(11,9,20,21) -4.0327 -DE/DX = 0.0 ! ! D196 D(11,9,20,23) 177.0987 -DE/DX = 0.0 ! ! D197 D(14,9,20,5) 43.8612 -DE/DX = 0.0 ! ! D198 D(14,9,20,21) 128.861 -DE/DX = 0.0 ! ! D199 D(14,9,20,23) -50.0076 -DE/DX = 0.0 ! ! D200 D(17,9,20,5) 14.8346 -DE/DX = 0.0 ! ! D201 D(17,9,20,21) 99.8344 -DE/DX = 0.0 ! ! D202 D(17,9,20,23) -79.0342 -DE/DX = 0.0 ! ! D203 D(15,11,12,3) -28.6441 -DE/DX = 0.0 ! ! D204 D(4,11,15,16) -145.9061 -DE/DX = 0.0 ! ! D205 D(4,11,15,17) 92.1119 -DE/DX = 0.0 ! ! D206 D(9,11,15,16) 121.9995 -DE/DX = 0.0 ! ! D207 D(9,11,15,17) 0.0176 -DE/DX = 0.0 ! ! D208 D(13,11,15,16) -83.5544 -DE/DX = 0.0 ! ! D209 D(13,11,15,17) 154.4636 -DE/DX = 0.0 ! ! D210 D(19,11,15,16) -125.4089 -DE/DX = 0.0 ! ! D211 D(19,11,15,17) 112.6091 -DE/DX = 0.0 ! ! D212 D(4,11,19,7) 1.776 -DE/DX = 0.0 ! ! D213 D(4,11,19,21) -83.1719 -DE/DX = 0.0 ! ! D214 D(4,11,19,22) 95.699 -DE/DX = 0.0 ! ! D215 D(9,11,19,7) 88.9886 -DE/DX = 0.0 ! ! D216 D(9,11,19,21) 4.0407 -DE/DX = 0.0 ! ! D217 D(9,11,19,22) -177.0884 -DE/DX = 0.0 ! ! D218 D(12,11,19,7) -115.8102 -DE/DX = 0.0 ! ! D219 D(12,11,19,21) 159.2419 -DE/DX = 0.0 ! ! D220 D(12,11,19,22) -21.8871 -DE/DX = 0.0 ! ! D221 D(13,11,19,7) -43.8898 -DE/DX = 0.0 ! ! D222 D(13,11,19,21) -128.8377 -DE/DX = 0.0 ! ! D223 D(13,11,19,22) 50.0333 -DE/DX = 0.0 ! ! D224 D(15,11,19,7) -14.8918 -DE/DX = 0.0 ! ! D225 D(15,11,19,21) -99.8397 -DE/DX = 0.0 ! ! D226 D(15,11,19,22) 79.0312 -DE/DX = 0.0 ! ! D227 D(3,15,17,2) -0.0019 -DE/DX = 0.0 ! ! D228 D(3,15,17,9) 49.7471 -DE/DX = 0.0 ! ! D229 D(3,15,17,10) 67.832 -DE/DX = 0.0 ! ! D230 D(3,15,17,18) 165.8268 -DE/DX = 0.0 ! ! D231 D(11,15,17,2) -49.7578 -DE/DX = 0.0 ! ! D232 D(11,15,17,9) -0.0089 -DE/DX = 0.0 ! ! D233 D(11,15,17,10) 18.0761 -DE/DX = 0.0 ! ! D234 D(11,15,17,18) 116.0709 -DE/DX = 0.0 ! ! D235 D(12,15,17,2) -67.8523 -DE/DX = 0.0 ! ! D236 D(12,15,17,9) -18.1033 -DE/DX = 0.0 ! ! D237 D(12,15,17,10) -0.0184 -DE/DX = 0.0 ! ! D238 D(12,15,17,18) 97.9764 -DE/DX = 0.0 ! ! D239 D(16,15,17,2) -165.8308 -DE/DX = 0.0 ! ! D240 D(16,15,17,9) -116.0818 -DE/DX = 0.0 ! ! D241 D(16,15,17,10) -97.9968 -DE/DX = 0.0 ! ! D242 D(16,15,17,18) -0.0021 -DE/DX = 0.0 ! ! D243 D(3,19,21,5) 6.8103 -DE/DX = 0.0 ! ! D244 D(3,19,21,20) -62.3253 -DE/DX = 0.0 ! ! D245 D(11,19,21,5) 62.4151 -DE/DX = 0.0 ! ! D246 D(11,19,21,20) -6.7204 -DE/DX = 0.0 ! ! D247 D(22,19,21,5) -116.5793 -DE/DX = 0.0 ! ! D248 D(22,19,21,20) 174.2852 -DE/DX = 0.0 ! ! D249 D(2,20,21,7) -6.8645 -DE/DX = 0.0 ! ! D250 D(2,20,21,19) 62.3117 -DE/DX = 0.0 ! ! D251 D(9,20,21,7) -62.4586 -DE/DX = 0.0 ! ! D252 D(9,20,21,19) 6.7176 -DE/DX = 0.0 ! ! D253 D(23,20,21,7) 116.5337 -DE/DX = 0.0 ! ! D254 D(23,20,21,19) -174.29 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-7-36-2\Freq\RHF\3-21G\C10H10O3\SCAN-USER-1\30-Oct-2012\0\ \#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq\\EXO U NFROZEN\\0,1\C,0.9327816688,-0.7801297801,1.4572893748\C,1.386975678,- 1.3618372596,0.1298649037\C,1.3841223481,1.3638631814,0.1323558978\C,0 .9310687458,0.7787811845,1.4586891943\H,-0.0236668593,-1.1799613777,1. 7556958707\H,1.649546738,-1.1242528443,2.195000505\H,-0.0262885325,1.1 759267736,1.7578211488\H,1.6470485255,1.1231180205,2.1970697953\C,-0.3 524447992,-0.6861850868,-1.1470332803\H,-0.0285042011,-1.3193403015,-1 .9374524233\C,-0.353665939,0.6869348264,-1.146150197\H,-0.0307039941,1 .3216598421,-1.9356931636\H,1.2551760336,2.4237641818,0.0172006153\H,1 .2602460011,-2.4217871356,0.0127715635\C,2.3223075542,0.7014799301,-0. 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File lengths (MBytes): RWF= 71 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 15:11:21 2012.