Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/530571/Gau-31644.inp" -scrdir="/scratch/webmo-13362/530571/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 31645. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, 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, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 11-Oct-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ C12H24O A isomer 2 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 6 B7 1 A6 2 D5 0 C 8 B8 6 A7 1 D6 0 H 9 B9 8 A8 6 D7 0 H 9 B10 8 A9 6 D8 0 H 9 B11 8 A10 6 D9 0 C 8 B12 6 A11 1 D10 0 H 13 B13 8 A12 6 D11 0 H 13 B14 8 A13 6 D12 0 H 13 B15 8 A14 6 D13 0 C 8 B16 6 A15 1 D14 0 H 17 B17 8 A16 6 D15 0 H 17 B18 8 A17 6 D16 0 H 17 B19 8 A18 6 D17 0 H 5 B20 6 A19 1 D18 0 H 5 B21 6 A20 1 D19 0 H 4 B22 3 A21 2 D20 0 H 4 B23 3 A22 2 D21 0 O 3 B24 2 A23 1 D22 0 C 25 B25 3 A24 2 D23 0 H 26 B26 25 A25 3 D24 0 H 26 B27 25 A26 3 D25 0 H 26 B28 25 A27 3 D26 0 H 3 B29 2 A28 1 D27 0 H 2 B30 1 A29 6 D28 0 C 2 B31 1 A30 6 D29 0 H 32 B32 2 A31 1 D30 0 H 32 B33 2 A32 1 D31 0 H 32 B34 2 A33 1 D32 0 H 1 B35 2 A34 3 D33 0 H 1 B36 2 A35 3 D34 0 Variables: B1 1.54151 B2 1.54357 B3 1.53955 B4 1.53251 B5 1.54564 B6 1.11816 B7 1.56369 B8 1.5418 B9 1.11112 B10 1.11395 B11 1.11255 B12 1.54646 B13 1.11355 B14 1.114 B15 1.11409 B16 1.55205 B17 1.11264 B18 1.11404 B19 1.11404 B20 1.11629 B21 1.11306 B22 1.11324 B23 1.11468 B24 1.42291 B25 1.41736 B26 1.11425 B27 1.11537 B28 1.11538 B29 1.11908 B30 1.11424 B31 1.53963 B32 1.11438 B33 1.11454 B34 1.11377 B35 1.11586 B36 1.11356 A1 111.68126 A2 108.81926 A3 111.43493 A4 115.44414 A5 105.80533 A6 116.09871 A7 114.69036 A8 112.11485 A9 111.23888 A10 112.01634 A11 111.57666 A12 111.85692 A13 111.51861 A14 111.66605 A15 109.31269 A16 112.25699 A17 111.665 A18 111.90778 A19 108.53519 A20 112.31478 A21 109.63588 A22 111.07001 A23 108.62738 A24 114.07975 A25 110.70392 A26 110.69695 A27 107.72939 A28 108.44303 A29 109.21123 A30 110.79386 A31 111.21859 A32 111.06492 A33 111.86426 A34 106.96162 A35 109.73284 D1 55.51771 D2 -58.24213 D3 -52.82043 D4 158.67521 D5 -88.40426 D6 46.73623 D7 58.80133 D8 177.58784 D9 -64.10336 D10 169.30948 D11 -70.57066 D12 51.39946 D13 170.97936 D14 -73.18824 D15 60.94474 D16 -179.56139 D17 -60.03034 D18 69.11024 D19 -176.47355 D20 63.08817 D21 178.28741 D22 -67.55468 D23 -171.61797 D24 -71.33614 D25 52.35213 D26 170.97873 D27 174.90003 D28 65.17855 D29 -178.42728 D30 179.86666 D31 -60.56577 D32 59.30887 D33 67.44784 D34 -178.73056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5415 estimate D2E/DX2 ! ! R2 R(1,6) 1.5456 estimate D2E/DX2 ! ! R3 R(1,36) 1.1159 estimate D2E/DX2 ! ! R4 R(1,37) 1.1136 estimate D2E/DX2 ! ! R5 R(2,3) 1.5436 estimate D2E/DX2 ! ! R6 R(2,31) 1.1142 estimate D2E/DX2 ! ! R7 R(2,32) 1.5396 estimate D2E/DX2 ! ! R8 R(3,4) 1.5395 estimate D2E/DX2 ! ! R9 R(3,25) 1.4229 estimate D2E/DX2 ! ! R10 R(3,30) 1.1191 estimate D2E/DX2 ! ! R11 R(4,5) 1.5325 estimate D2E/DX2 ! ! R12 R(4,23) 1.1132 estimate D2E/DX2 ! ! R13 R(4,24) 1.1147 estimate D2E/DX2 ! ! R14 R(5,6) 1.5449 estimate D2E/DX2 ! ! R15 R(5,21) 1.1163 estimate D2E/DX2 ! ! R16 R(5,22) 1.1131 estimate D2E/DX2 ! ! R17 R(6,7) 1.1182 estimate D2E/DX2 ! ! R18 R(6,8) 1.5637 estimate D2E/DX2 ! ! R19 R(8,9) 1.5418 estimate D2E/DX2 ! ! R20 R(8,13) 1.5465 estimate D2E/DX2 ! ! R21 R(8,17) 1.5521 estimate D2E/DX2 ! ! R22 R(9,10) 1.1111 estimate D2E/DX2 ! ! R23 R(9,11) 1.1139 estimate D2E/DX2 ! ! R24 R(9,12) 1.1125 estimate D2E/DX2 ! ! R25 R(13,14) 1.1136 estimate D2E/DX2 ! ! R26 R(13,15) 1.114 estimate D2E/DX2 ! ! R27 R(13,16) 1.1141 estimate D2E/DX2 ! ! R28 R(17,18) 1.1126 estimate D2E/DX2 ! ! R29 R(17,19) 1.114 estimate D2E/DX2 ! ! R30 R(17,20) 1.114 estimate D2E/DX2 ! ! R31 R(25,26) 1.4174 estimate D2E/DX2 ! ! R32 R(26,27) 1.1142 estimate D2E/DX2 ! ! R33 R(26,28) 1.1154 estimate D2E/DX2 ! ! R34 R(26,29) 1.1154 estimate D2E/DX2 ! ! R35 R(32,33) 1.1144 estimate D2E/DX2 ! ! R36 R(32,34) 1.1145 estimate D2E/DX2 ! ! R37 R(32,35) 1.1138 estimate D2E/DX2 ! ! A1 A(2,1,6) 115.4441 estimate D2E/DX2 ! ! A2 A(2,1,36) 106.9616 estimate D2E/DX2 ! ! A3 A(2,1,37) 109.7328 estimate D2E/DX2 ! ! A4 A(6,1,36) 108.0606 estimate D2E/DX2 ! ! A5 A(6,1,37) 110.6995 estimate D2E/DX2 ! ! A6 A(36,1,37) 105.3751 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.6813 estimate D2E/DX2 ! ! A8 A(1,2,31) 109.2112 estimate D2E/DX2 ! ! A9 A(1,2,32) 110.7939 estimate D2E/DX2 ! ! A10 A(3,2,31) 106.881 estimate D2E/DX2 ! ! A11 A(3,2,32) 112.0017 estimate D2E/DX2 ! ! A12 A(31,2,32) 105.9995 estimate D2E/DX2 ! ! A13 A(2,3,4) 108.8193 estimate D2E/DX2 ! ! A14 A(2,3,25) 108.6274 estimate D2E/DX2 ! ! A15 A(2,3,30) 108.443 estimate D2E/DX2 ! ! A16 A(4,3,25) 112.7326 estimate D2E/DX2 ! ! A17 A(4,3,30) 109.7855 estimate D2E/DX2 ! ! A18 A(25,3,30) 108.3407 estimate D2E/DX2 ! ! A19 A(3,4,5) 111.4349 estimate D2E/DX2 ! ! A20 A(3,4,23) 109.6359 estimate D2E/DX2 ! ! A21 A(3,4,24) 111.07 estimate D2E/DX2 ! ! A22 A(5,4,23) 109.4543 estimate D2E/DX2 ! ! A23 A(5,4,24) 110.3442 estimate D2E/DX2 ! ! A24 A(23,4,24) 104.678 estimate D2E/DX2 ! ! A25 A(4,5,6) 113.9523 estimate D2E/DX2 ! ! A26 A(4,5,21) 107.2 estimate D2E/DX2 ! ! A27 A(4,5,22) 110.2137 estimate D2E/DX2 ! ! A28 A(6,5,21) 108.5352 estimate D2E/DX2 ! ! A29 A(6,5,22) 112.3148 estimate D2E/DX2 ! ! A30 A(21,5,22) 103.9969 estimate D2E/DX2 ! ! A31 A(1,6,5) 109.1 estimate D2E/DX2 ! ! A32 A(1,6,7) 105.8053 estimate D2E/DX2 ! ! A33 A(1,6,8) 116.0987 estimate D2E/DX2 ! ! A34 A(5,6,7) 103.2321 estimate D2E/DX2 ! ! A35 A(5,6,8) 118.2087 estimate D2E/DX2 ! ! A36 A(7,6,8) 102.5153 estimate D2E/DX2 ! ! A37 A(6,8,9) 114.6904 estimate D2E/DX2 ! ! A38 A(6,8,13) 111.5767 estimate D2E/DX2 ! ! A39 A(6,8,17) 109.3127 estimate D2E/DX2 ! ! A40 A(9,8,13) 107.5338 estimate D2E/DX2 ! ! A41 A(9,8,17) 106.8339 estimate D2E/DX2 ! ! A42 A(13,8,17) 106.4775 estimate D2E/DX2 ! ! A43 A(8,9,10) 112.1149 estimate D2E/DX2 ! ! A44 A(8,9,11) 111.2389 estimate D2E/DX2 ! ! A45 A(8,9,12) 112.0163 estimate D2E/DX2 ! ! A46 A(10,9,11) 106.2269 estimate D2E/DX2 ! ! A47 A(10,9,12) 108.9929 estimate D2E/DX2 ! ! A48 A(11,9,12) 105.9013 estimate D2E/DX2 ! ! A49 A(8,13,14) 111.8569 estimate D2E/DX2 ! ! A50 A(8,13,15) 111.5186 estimate D2E/DX2 ! ! A51 A(8,13,16) 111.666 estimate D2E/DX2 ! ! A52 A(14,13,15) 108.6996 estimate D2E/DX2 ! ! A53 A(14,13,16) 105.8704 estimate D2E/DX2 ! ! A54 A(15,13,16) 106.9396 estimate D2E/DX2 ! ! A55 A(8,17,18) 112.257 estimate D2E/DX2 ! ! A56 A(8,17,19) 111.665 estimate D2E/DX2 ! ! A57 A(8,17,20) 111.9078 estimate D2E/DX2 ! ! A58 A(18,17,19) 106.477 estimate D2E/DX2 ! ! A59 A(18,17,20) 107.4937 estimate D2E/DX2 ! ! A60 A(19,17,20) 106.6934 estimate D2E/DX2 ! ! A61 A(3,25,26) 114.0797 estimate D2E/DX2 ! ! A62 A(25,26,27) 110.7039 estimate D2E/DX2 ! ! A63 A(25,26,28) 110.697 estimate D2E/DX2 ! ! A64 A(25,26,29) 107.7294 estimate D2E/DX2 ! ! A65 A(27,26,28) 111.1259 estimate D2E/DX2 ! ! A66 A(27,26,29) 107.8367 estimate D2E/DX2 ! ! A67 A(28,26,29) 108.6187 estimate D2E/DX2 ! ! A68 A(2,32,33) 111.2186 estimate D2E/DX2 ! ! A69 A(2,32,34) 111.0649 estimate D2E/DX2 ! ! A70 A(2,32,35) 111.8643 estimate D2E/DX2 ! ! A71 A(33,32,34) 107.4078 estimate D2E/DX2 ! ! A72 A(33,32,35) 107.762 estimate D2E/DX2 ! ! A73 A(34,32,35) 107.3093 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -52.8204 estimate D2E/DX2 ! ! D2 D(6,1,2,31) 65.1786 estimate D2E/DX2 ! ! D3 D(6,1,2,32) -178.4273 estimate D2E/DX2 ! ! D4 D(36,1,2,3) 67.4478 estimate D2E/DX2 ! ! D5 D(36,1,2,31) -174.5532 estimate D2E/DX2 ! ! D6 D(36,1,2,32) -58.159 estimate D2E/DX2 ! ! D7 D(37,1,2,3) -178.7306 estimate D2E/DX2 ! ! D8 D(37,1,2,31) -60.7316 estimate D2E/DX2 ! ! D9 D(37,1,2,32) 55.6626 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 48.2018 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 158.6752 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -88.4043 estimate D2E/DX2 ! ! D13 D(36,1,6,5) -71.465 estimate D2E/DX2 ! ! D14 D(36,1,6,7) 39.0083 estimate D2E/DX2 ! ! D15 D(36,1,6,8) 151.9289 estimate D2E/DX2 ! ! D16 D(37,1,6,5) 173.6159 estimate D2E/DX2 ! ! D17 D(37,1,6,7) -75.9108 estimate D2E/DX2 ! ! D18 D(37,1,6,8) 37.0098 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 55.5177 estimate D2E/DX2 ! ! D20 D(1,2,3,25) -67.5547 estimate D2E/DX2 ! ! D21 D(1,2,3,30) 174.9 estimate D2E/DX2 ! ! D22 D(31,2,3,4) -63.8686 estimate D2E/DX2 ! ! D23 D(31,2,3,25) 173.059 estimate D2E/DX2 ! ! D24 D(31,2,3,30) 55.5138 estimate D2E/DX2 ! ! D25 D(32,2,3,4) -179.5446 estimate D2E/DX2 ! ! D26 D(32,2,3,25) 57.383 estimate D2E/DX2 ! ! D27 D(32,2,3,30) -60.1623 estimate D2E/DX2 ! ! D28 D(1,2,32,33) 179.8667 estimate D2E/DX2 ! ! D29 D(1,2,32,34) -60.5658 estimate D2E/DX2 ! ! D30 D(1,2,32,35) 59.3089 estimate D2E/DX2 ! ! D31 D(3,2,32,33) 54.4398 estimate D2E/DX2 ! ! D32 D(3,2,32,34) 174.0073 estimate D2E/DX2 ! ! D33 D(3,2,32,35) -66.118 estimate D2E/DX2 ! ! D34 D(31,2,32,33) -61.7709 estimate D2E/DX2 ! ! D35 D(31,2,32,34) 57.7967 estimate D2E/DX2 ! ! D36 D(31,2,32,35) 177.6713 estimate D2E/DX2 ! ! D37 D(2,3,4,5) -58.2421 estimate D2E/DX2 ! ! D38 D(2,3,4,23) 63.0882 estimate D2E/DX2 ! ! D39 D(2,3,4,24) 178.2874 estimate D2E/DX2 ! ! D40 D(25,3,4,5) 62.3327 estimate D2E/DX2 ! ! D41 D(25,3,4,23) -176.337 estimate D2E/DX2 ! ! D42 D(25,3,4,24) -61.1378 estimate D2E/DX2 ! ! D43 D(30,3,4,5) -176.7838 estimate D2E/DX2 ! ! D44 D(30,3,4,23) -55.4535 estimate D2E/DX2 ! ! D45 D(30,3,4,24) 59.7458 estimate D2E/DX2 ! ! D46 D(2,3,25,26) -171.618 estimate D2E/DX2 ! ! D47 D(4,3,25,26) 67.6974 estimate D2E/DX2 ! ! D48 D(30,3,25,26) -54.0075 estimate D2E/DX2 ! ! D49 D(3,4,5,6) 57.6204 estimate D2E/DX2 ! ! D50 D(3,4,5,21) -62.4881 estimate D2E/DX2 ! ! D51 D(3,4,5,22) -175.0566 estimate D2E/DX2 ! ! D52 D(23,4,5,6) -63.8155 estimate D2E/DX2 ! ! D53 D(23,4,5,21) 176.076 estimate D2E/DX2 ! ! D54 D(23,4,5,22) 63.5075 estimate D2E/DX2 ! ! D55 D(24,4,5,6) -178.4973 estimate D2E/DX2 ! ! D56 D(24,4,5,21) 61.3942 estimate D2E/DX2 ! ! D57 D(24,4,5,22) -51.1743 estimate D2E/DX2 ! ! D58 D(4,5,6,1) -50.2446 estimate D2E/DX2 ! ! D59 D(4,5,6,7) -162.4249 estimate D2E/DX2 ! ! D60 D(4,5,6,8) 85.3194 estimate D2E/DX2 ! ! D61 D(21,5,6,1) 69.1102 estimate D2E/DX2 ! ! D62 D(21,5,6,7) -43.0701 estimate D2E/DX2 ! ! D63 D(21,5,6,8) -155.3257 estimate D2E/DX2 ! ! D64 D(22,5,6,1) -176.4735 estimate D2E/DX2 ! ! D65 D(22,5,6,7) 71.3461 estimate D2E/DX2 ! ! D66 D(22,5,6,8) -40.9095 estimate D2E/DX2 ! ! D67 D(1,6,8,9) 46.7362 estimate D2E/DX2 ! ! D68 D(1,6,8,13) 169.3095 estimate D2E/DX2 ! ! D69 D(1,6,8,17) -73.1882 estimate D2E/DX2 ! ! D70 D(5,6,8,9) -85.8141 estimate D2E/DX2 ! ! D71 D(5,6,8,13) 36.7592 estimate D2E/DX2 ! ! D72 D(5,6,8,17) 154.2615 estimate D2E/DX2 ! ! D73 D(7,6,8,9) 161.5339 estimate D2E/DX2 ! ! D74 D(7,6,8,13) -75.8929 estimate D2E/DX2 ! ! D75 D(7,6,8,17) 41.6094 estimate D2E/DX2 ! ! D76 D(6,8,9,10) 58.8013 estimate D2E/DX2 ! ! D77 D(6,8,9,11) 177.5878 estimate D2E/DX2 ! ! D78 D(6,8,9,12) -64.1034 estimate D2E/DX2 ! ! D79 D(13,8,9,10) -65.9297 estimate D2E/DX2 ! ! D80 D(13,8,9,11) 52.8568 estimate D2E/DX2 ! ! D81 D(13,8,9,12) 171.1656 estimate D2E/DX2 ! ! D82 D(17,8,9,10) -179.9067 estimate D2E/DX2 ! ! D83 D(17,8,9,11) -61.1202 estimate D2E/DX2 ! ! D84 D(17,8,9,12) 57.1886 estimate D2E/DX2 ! ! D85 D(6,8,13,14) -70.5707 estimate D2E/DX2 ! ! D86 D(6,8,13,15) 51.3995 estimate D2E/DX2 ! ! D87 D(6,8,13,16) 170.9794 estimate D2E/DX2 ! ! D88 D(9,8,13,14) 56.0148 estimate D2E/DX2 ! ! D89 D(9,8,13,15) 177.9849 estimate D2E/DX2 ! ! D90 D(9,8,13,16) -62.4352 estimate D2E/DX2 ! ! D91 D(17,8,13,14) 170.2302 estimate D2E/DX2 ! ! D92 D(17,8,13,15) -67.7997 estimate D2E/DX2 ! ! D93 D(17,8,13,16) 51.7802 estimate D2E/DX2 ! ! D94 D(6,8,17,18) 60.9447 estimate D2E/DX2 ! ! D95 D(6,8,17,19) -179.5614 estimate D2E/DX2 ! ! D96 D(6,8,17,20) -60.0303 estimate D2E/DX2 ! ! D97 D(9,8,17,18) -63.6988 estimate D2E/DX2 ! ! D98 D(9,8,17,19) 55.7951 estimate D2E/DX2 ! ! D99 D(9,8,17,20) 175.3261 estimate D2E/DX2 ! ! D100 D(13,8,17,18) -178.3902 estimate D2E/DX2 ! ! D101 D(13,8,17,19) -58.8963 estimate D2E/DX2 ! ! D102 D(13,8,17,20) 60.6347 estimate D2E/DX2 ! ! D103 D(3,25,26,27) -71.3361 estimate D2E/DX2 ! ! D104 D(3,25,26,28) 52.3521 estimate D2E/DX2 ! ! D105 D(3,25,26,29) 170.9787 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 222 maximum allowed number of steps= 222. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.541514 3 6 0 1.434365 0.000000 2.111774 4 6 0 2.200661 1.201208 1.528598 5 6 0 2.239055 1.151119 -0.002614 6 6 0 0.843456 1.112036 -0.664056 7 1 0 1.061167 0.751646 -1.699912 8 6 0 0.110598 2.468618 -0.924286 9 6 0 -0.707685 2.998087 0.270382 10 1 0 -0.077904 3.154299 1.172356 11 1 0 -1.168761 3.985124 0.037912 12 1 0 -1.551421 2.321251 0.530684 13 6 0 1.102355 3.580367 -1.338981 14 1 0 1.747112 3.898986 -0.488820 15 1 0 1.755826 3.252322 -2.179435 16 1 0 0.571707 4.498768 -1.679785 17 6 0 -0.879663 2.298405 -2.107198 18 1 0 -1.660101 1.533802 -1.896780 19 1 0 -1.419032 3.246941 -2.331784 20 1 0 -0.359240 1.996495 -3.044796 21 1 0 2.793436 0.225454 -0.288808 22 1 0 2.871480 1.976990 -0.398684 23 1 0 1.716737 2.148608 1.856558 24 1 0 3.234997 1.255016 1.940631 25 8 0 2.046898 -1.246223 1.801295 26 6 0 3.301067 -1.446797 2.430383 27 1 0 4.078114 -0.788173 1.978769 28 1 0 3.221705 -1.279112 3.530212 29 1 0 3.604869 -2.505165 2.252533 30 1 0 1.372704 0.094370 3.225160 31 1 0 -0.493958 0.929040 1.908157 32 6 0 -0.838013 -1.170228 2.088091 33 1 0 -0.840857 -1.178353 3.202434 34 1 0 -1.898146 -1.094852 1.752487 35 1 0 -0.450142 -2.155288 1.742117 36 1 0 0.409342 -0.985700 -0.325530 37 1 0 -1.047907 0.023221 -0.375975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541514 0.000000 3 C 2.552840 1.543567 0.000000 4 C 2.936396 2.507185 1.539547 0.000000 5 C 2.517628 2.953434 2.538353 1.532512 0.000000 6 C 1.545643 2.610092 3.048119 2.580249 1.544904 7 H 2.140268 3.492547 3.902972 3.453089 2.104238 8 C 2.638297 3.490914 4.130871 3.462850 2.667511 9 C 3.092321 3.332435 4.119178 3.642850 3.488423 10 H 3.366020 3.176782 3.622025 3.022140 3.280486 11 H 4.153150 4.416790 5.192146 4.617937 4.432430 12 H 2.841960 2.969325 4.099142 4.040848 4.002665 13 C 3.978327 4.725618 4.983670 3.884544 2.996533 14 H 4.300399 4.730407 4.697126 3.399072 2.833581 15 H 4.290741 5.244615 5.394016 4.260804 3.063840 16 H 4.836057 5.562601 5.946345 4.880688 4.098745 17 C 3.239870 4.401087 5.332646 4.889913 3.933439 18 H 2.950637 4.114650 5.291197 5.171974 4.351750 19 H 4.241874 5.249639 6.199170 5.673601 4.816545 20 H 3.658665 5.014906 5.813194 5.301085 4.089092 21 H 2.817362 3.347267 2.767797 2.146262 1.116288 22 H 3.508965 3.989769 3.503739 2.183175 1.113057 23 H 3.318209 2.768204 2.182060 1.113241 2.173550 24 H 3.975716 3.492788 2.201506 1.114683 2.186068 25 O 2.997920 2.410466 1.422907 2.467372 3.006369 26 C 4.347071 3.712190 2.383130 3.006001 3.714365 27 H 4.600843 4.176533 2.761941 2.772205 3.326991 28 H 4.947515 3.996302 2.615852 3.346786 4.399145 29 H 4.934049 4.447076 3.317643 4.029030 4.507720 30 H 3.506405 2.174370 1.119078 2.188362 3.505111 31 H 2.179031 1.114243 2.150118 2.734797 3.342114 32 C 2.536104 1.539625 2.556109 3.894904 4.384980 33 H 3.514419 2.203228 2.784725 4.208904 5.018429 34 H 2.805863 2.201401 3.526105 4.703428 5.024062 35 H 2.807645 2.210913 2.886742 4.282337 4.605236 36 H 1.115856 2.150585 2.821830 3.380706 2.831628 37 H 1.113555 2.185271 3.514414 3.945661 3.495092 6 7 8 9 10 6 C 0.000000 7 H 1.118157 0.000000 8 C 1.563687 2.110254 0.000000 9 C 2.614652 3.472376 1.541802 0.000000 10 H 2.896921 3.914096 2.213955 1.111118 0.000000 11 H 3.577207 4.295112 2.205079 1.113946 1.779664 12 H 2.936843 3.776882 2.213812 1.112545 1.810239 13 C 2.572005 2.851952 1.546460 2.491053 2.807376 14 H 2.935028 3.441367 2.216700 2.722872 2.577741 15 H 2.776619 2.639294 2.212774 3.483551 3.821868 16 H 3.546196 3.779008 2.214703 2.773452 3.219364 17 C 2.541509 2.514989 1.552054 2.484355 3.482936 18 H 2.822285 2.838279 2.225983 2.783491 3.814309 19 H 3.529588 3.574514 2.219595 2.709098 3.753159 20 H 2.810101 2.318603 2.222659 3.480662 4.382241 21 H 2.174686 2.295397 3.554327 4.500893 4.354047 22 H 2.220686 2.543991 2.853143 3.781628 3.543034 23 H 2.861922 3.876822 3.227257 3.019171 2.168014 24 H 3.538969 4.269949 4.409359 4.623069 3.895232 25 O 3.617680 4.149890 4.997809 5.286359 4.926960 26 C 4.707763 5.187449 6.063281 6.363387 5.845525 27 H 4.588936 5.000570 5.897085 6.337052 5.784970 28 H 5.381964 6.012162 6.600532 6.660408 6.008497 29 H 5.405186 5.718309 6.858617 7.267243 6.838065 30 H 4.054843 4.978493 4.944479 4.635764 3.959979 31 H 2.904901 3.932944 3.280019 2.647441 2.380395 32 C 3.950998 4.652897 4.818245 4.549275 4.485295 33 H 4.799223 5.601391 5.588871 5.104637 4.845120 34 H 4.269241 4.907764 4.888607 4.512869 4.658874 35 H 4.258929 4.752040 5.366996 5.365595 5.353027 36 H 2.168767 2.309149 3.518532 4.180122 4.429521 37 H 2.201310 2.594534 2.760932 3.063227 3.625173 11 12 13 14 15 11 H 0.000000 12 H 1.777000 0.000000 13 C 2.686565 3.481889 0.000000 14 H 2.964317 3.795913 1.113554 0.000000 15 H 3.742571 4.376017 1.114002 1.810090 0.000000 16 H 2.498708 3.759712 1.114090 1.777558 1.790368 17 C 2.744102 2.722169 2.482334 3.475766 2.803744 18 H 3.161239 2.554304 3.482920 4.380131 3.834288 19 H 2.494596 3.011338 2.730242 3.721040 3.178516 20 H 3.756735 3.782965 2.748584 3.819582 2.607577 21 H 5.471825 4.893027 3.901032 3.824870 3.716588 22 H 4.532854 4.532582 2.566082 2.228542 2.458094 23 H 3.873805 3.531092 3.555119 2.926695 4.184370 24 H 5.519684 5.102412 4.550964 3.886723 4.811665 25 O 6.388816 5.223908 5.835191 5.639829 6.013970 26 C 7.430279 6.430683 6.656937 6.286010 6.761649 27 H 7.353978 6.592203 6.240733 5.787230 6.245741 28 H 7.693149 6.688985 7.198279 6.718612 7.435238 29 H 8.355593 7.269552 7.496349 7.209676 7.497329 30 H 5.635207 4.557379 5.749491 5.330003 6.271291 31 H 3.645933 2.225738 4.485717 4.425887 5.212253 32 C 5.557903 3.889074 6.170738 6.246621 6.670737 33 H 6.064917 4.459863 6.859004 6.789868 7.438962 34 H 5.410908 3.644554 6.357503 6.576456 6.907202 35 H 6.412909 4.766528 6.693366 6.816102 7.034708 36 H 5.227962 3.938733 4.728246 5.067193 4.817760 37 H 3.985296 2.521209 4.266649 4.779792 4.641172 16 17 18 19 20 16 H 0.000000 17 C 2.670348 0.000000 18 H 3.717403 1.112644 0.000000 19 H 2.440331 1.114037 1.783870 0.000000 20 H 2.998548 1.114038 1.795624 1.787502 0.000000 21 H 5.013194 4.592965 4.912366 5.572075 4.546584 22 H 3.645483 4.134417 4.793322 4.874232 4.176104 23 H 4.397735 4.740791 5.086116 5.346176 5.325044 24 H 5.542784 5.865493 6.226189 6.624294 6.190542 25 O 6.877429 6.033694 5.928417 7.020223 6.307877 26 C 7.726101 7.217665 7.226444 8.184665 7.431803 27 H 7.323364 7.127527 7.303325 8.067319 7.258147 28 H 8.218909 7.835830 7.822836 8.739828 8.172117 29 H 8.585935 7.886226 7.826235 8.907428 8.002549 30 H 6.640693 6.193946 6.124062 6.972239 6.777172 31 H 5.172227 4.259930 4.025317 4.919912 5.068467 32 C 6.951383 5.443675 4.885366 6.275688 6.050115 33 H 7.619784 6.346774 5.833432 7.109507 7.024208 34 H 7.012079 5.239147 4.503735 5.980132 5.910886 35 H 7.551825 5.902296 5.321180 6.835167 6.337200 36 H 5.651527 3.952369 3.619297 5.028246 4.108359 37 H 4.934936 2.863896 2.229234 3.788838 3.389790 21 22 23 24 25 21 H 0.000000 22 H 1.756713 0.000000 23 H 3.075776 2.539488 0.000000 24 H 2.495069 2.475033 1.763714 0.000000 25 O 2.663021 3.988602 3.411295 2.772578 0.000000 26 C 3.232354 4.462116 3.970681 2.746637 1.417365 27 H 2.796381 3.841143 3.770374 2.210639 2.089772 28 H 4.126990 5.114790 4.100647 2.991446 2.090552 29 H 3.817476 5.258947 5.037801 3.791180 2.053248 30 H 3.792576 4.350039 2.492253 2.542686 2.068603 31 H 4.016049 4.212587 2.525308 3.743317 3.346511 32 C 4.559057 5.463458 4.194643 4.742675 2.900127 33 H 5.231399 6.058522 4.406965 4.911825 3.210440 34 H 5.284036 6.067378 4.857802 5.648578 3.948248 35 H 4.507038 5.717685 4.819957 5.024921 2.658027 36 H 2.674350 3.852921 4.036666 4.259180 2.696821 37 H 3.847650 4.379420 4.140619 5.022673 3.991216 26 27 28 29 30 26 C 0.000000 27 H 1.114245 0.000000 28 H 1.115366 1.838867 0.000000 29 H 1.115378 1.801934 1.811762 0.000000 30 H 2.593348 3.106706 2.323428 3.561762 0.000000 31 H 4.507720 4.884430 4.616617 5.358427 2.432200 32 C 4.162408 4.932162 4.309626 4.642014 2.789157 33 H 4.221808 5.083884 4.077009 4.735739 2.553466 34 H 5.255019 5.988401 5.422835 5.702824 3.779083 35 H 3.879077 4.736044 4.177012 4.101957 3.253174 36 H 4.021161 4.336900 4.781445 4.377965 3.834320 37 H 5.380536 5.699059 5.931606 5.911862 4.339653 31 32 33 34 35 31 H 0.000000 32 C 2.134872 0.000000 33 H 2.497318 1.114376 0.000000 34 H 2.468221 1.114538 1.796435 0.000000 35 H 3.089105 1.113771 1.799885 1.794812 0.000000 36 H 3.077586 2.723143 3.747885 3.107180 2.526225 37 H 2.518855 2.745906 3.780431 2.550165 3.096699 36 37 36 H 0.000000 37 H 1.773144 0.000000 Stoichiometry C12H24O Framework group C1[X(C12H24O)] Deg. of freedom 105 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 0.030884 1.002916 -0.828176 2 6 0 -0.932069 1.207642 0.358026 3 6 0 -1.797339 -0.044942 0.612861 4 6 0 -0.869456 -1.256318 0.817324 5 6 0 0.038595 -1.477540 -0.397212 6 6 0 0.919882 -0.259161 -0.751637 7 1 0 1.239017 -0.471052 -1.802127 8 6 0 2.286134 -0.094209 -0.009166 9 6 0 2.198535 0.635222 1.346345 10 1 0 1.520245 0.116616 2.057368 11 1 0 3.193947 0.682700 1.844117 12 1 0 1.864569 1.690218 1.231424 13 6 0 2.966530 -1.460404 0.240055 14 1 0 2.428260 -2.057124 1.010894 15 1 0 3.031454 -2.061312 -0.695731 16 1 0 4.006565 -1.338642 0.620448 17 6 0 3.258111 0.725861 -0.898895 18 1 0 2.871794 1.746613 -1.115230 19 1 0 4.249602 0.860489 -0.409100 20 1 0 3.449116 0.226032 -1.876017 21 1 0 -0.623241 -1.701985 -1.267670 22 1 0 0.636029 -2.407519 -0.266421 23 1 0 -0.243597 -1.099251 1.724482 24 1 0 -1.456491 -2.178468 1.035377 25 8 0 -2.687615 -0.213239 -0.484294 26 6 0 -3.665199 -1.220291 -0.286562 27 1 0 -3.200726 -2.232503 -0.321696 28 1 0 -4.207438 -1.059959 0.674849 29 1 0 -4.398093 -1.151422 -1.124530 30 1 0 -2.405324 0.126695 1.536566 31 1 0 -0.339584 1.385624 1.284752 32 6 0 -1.790089 2.469630 0.153981 33 1 0 -2.490838 2.623128 1.006754 34 1 0 -1.151784 3.380190 0.078870 35 1 0 -2.396803 2.412424 -0.778280 36 1 0 -0.596666 0.928768 -1.747859 37 1 0 0.653790 1.915214 -0.968550 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3304009 0.5052334 0.4317318 Standard basis: 6-31G(d) (6D, 7F) There are 243 symmetry adapted cartesian basis functions of A symmetry. There are 243 symmetry adapted basis functions of A symmetry. 243 basis functions, 460 primitive gaussians, 243 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 917.2450095634 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 243 RedAO= T EigKep= 2.47D-03 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -546.945486067 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0108 ********************************************************************** 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14207 -10.22885 -10.22794 -10.19485 -10.18113 Alpha occ. eigenvalues -- -10.18108 -10.17724 -10.17459 -10.17321 -10.17288 Alpha occ. eigenvalues -- -10.17286 -10.17224 -10.16823 -1.02437 -0.83225 Alpha occ. eigenvalues -- -0.79534 -0.75094 -0.72532 -0.68220 -0.67572 Alpha occ. eigenvalues -- -0.67086 -0.64951 -0.60242 -0.58166 -0.54363 Alpha occ. eigenvalues -- -0.51022 -0.48434 -0.46551 -0.46205 -0.45162 Alpha occ. eigenvalues -- -0.43672 -0.43137 -0.42127 -0.40625 -0.40134 Alpha occ. eigenvalues -- -0.39836 -0.38269 -0.37697 -0.37304 -0.36201 Alpha occ. eigenvalues -- -0.35878 -0.35496 -0.34328 -0.34183 -0.32744 Alpha occ. eigenvalues -- -0.32332 -0.31544 -0.30501 -0.29121 -0.28969 Alpha occ. eigenvalues -- -0.27531 -0.24659 Alpha virt. eigenvalues -- 0.06317 0.09428 0.09540 0.10787 0.12046 Alpha virt. eigenvalues -- 0.12711 0.13429 0.13540 0.14273 0.14576 Alpha virt. eigenvalues -- 0.15179 0.16108 0.16412 0.16789 0.17511 Alpha virt. eigenvalues -- 0.17742 0.18932 0.19303 0.19809 0.20020 Alpha virt. eigenvalues -- 0.20080 0.20914 0.21863 0.21953 0.22711 Alpha virt. eigenvalues -- 0.22959 0.23366 0.24752 0.26072 0.26691 Alpha virt. eigenvalues -- 0.28185 0.28738 0.28881 0.29536 0.31256 Alpha virt. eigenvalues -- 0.32095 0.32984 0.49155 0.50030 0.50920 Alpha virt. eigenvalues -- 0.51883 0.53439 0.54039 0.54344 0.56040 Alpha virt. eigenvalues -- 0.57589 0.58052 0.59305 0.60713 0.61536 Alpha virt. eigenvalues -- 0.63511 0.63767 0.64714 0.67796 0.68454 Alpha virt. eigenvalues -- 0.69804 0.70831 0.72116 0.73318 0.73951 Alpha virt. eigenvalues -- 0.74885 0.76024 0.77947 0.80710 0.81807 Alpha virt. eigenvalues -- 0.83349 0.84046 0.84637 0.84996 0.85340 Alpha virt. eigenvalues -- 0.85832 0.87036 0.88019 0.88446 0.88863 Alpha virt. eigenvalues -- 0.90258 0.90361 0.91416 0.92087 0.92459 Alpha virt. eigenvalues -- 0.92942 0.94193 0.94424 0.94871 0.95976 Alpha virt. eigenvalues -- 0.96455 0.97213 0.98376 0.98884 0.99387 Alpha virt. eigenvalues -- 1.00019 1.02153 1.03494 1.05320 1.06300 Alpha virt. eigenvalues -- 1.11074 1.12536 1.13363 1.16580 1.20912 Alpha virt. eigenvalues -- 1.21078 1.27705 1.32628 1.35304 1.36663 Alpha virt. eigenvalues -- 1.38646 1.42078 1.46763 1.47736 1.51560 Alpha virt. eigenvalues -- 1.51950 1.56559 1.60128 1.60887 1.62031 Alpha virt. eigenvalues -- 1.67555 1.68621 1.72416 1.74276 1.75670 Alpha virt. eigenvalues -- 1.77821 1.77935 1.79328 1.82220 1.84069 Alpha virt. eigenvalues -- 1.86458 1.86704 1.88684 1.90537 1.92534 Alpha virt. eigenvalues -- 1.93332 1.94591 1.98443 2.01029 2.01847 Alpha virt. eigenvalues -- 2.05333 2.06322 2.07365 2.08489 2.09153 Alpha virt. eigenvalues -- 2.09919 2.11067 2.11452 2.14172 2.17514 Alpha virt. eigenvalues -- 2.18868 2.19433 2.22286 2.22684 2.23752 Alpha virt. eigenvalues -- 2.25085 2.25434 2.27128 2.27240 2.29547 Alpha virt. eigenvalues -- 2.31122 2.33159 2.35827 2.37764 2.40574 Alpha virt. eigenvalues -- 2.41375 2.45461 2.48976 2.52095 2.54520 Alpha virt. eigenvalues -- 2.55587 2.59124 2.64540 2.66597 2.70788 Alpha virt. eigenvalues -- 2.73280 2.76129 2.78406 2.79426 2.84624 Alpha virt. eigenvalues -- 2.86596 2.88049 2.98831 3.95944 4.11817 Alpha virt. eigenvalues -- 4.19632 4.25230 4.25823 4.30800 4.31366 Alpha virt. eigenvalues -- 4.35918 4.41135 4.60391 4.64183 4.66761 Alpha virt. eigenvalues -- 4.79496 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.100522 0.368391 -0.032775 -0.024851 -0.044391 0.356162 2 C 0.368391 4.966921 0.386256 -0.042953 -0.024157 -0.022017 3 C -0.032775 0.386256 4.794686 0.352158 -0.032375 -0.011909 4 C -0.024851 -0.042953 0.352158 5.173737 0.348936 -0.033660 5 C -0.044391 -0.024157 -0.032375 0.348936 5.081664 0.371907 6 C 0.356162 -0.022017 -0.011909 -0.033660 0.371907 4.962014 7 H -0.040113 0.004673 0.000332 0.005834 -0.045871 0.358368 8 C -0.034394 -0.004797 -0.000522 -0.001668 -0.038697 0.392159 9 C -0.006446 -0.001666 0.000013 -0.001028 -0.001713 -0.052788 10 H -0.000194 -0.001420 -0.000199 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-0.002645 0.362376 0.593611 -0.031169 -0.028676 -0.000002 34 H -0.004240 0.363992 -0.031169 0.596770 -0.031465 -0.000294 35 H 0.005160 0.373158 -0.028676 -0.031465 0.557179 0.005637 36 H 0.006123 -0.005293 -0.000002 -0.000294 0.005637 0.595809 37 H -0.005134 -0.003169 -0.000042 0.004297 -0.000357 -0.035908 37 1 C 0.361678 2 C -0.035805 3 C 0.004789 4 C -0.000036 5 C 0.005124 6 C -0.038789 7 H -0.000764 8 C -0.005159 9 C -0.001211 10 H 0.000147 11 H -0.000097 12 H 0.001581 13 C 0.000138 14 H 0.000001 15 H -0.000001 16 H -0.000004 17 C 0.001042 18 H 0.005403 19 H -0.000189 20 H 0.000060 21 H -0.000083 22 H -0.000143 23 H -0.000037 24 H 0.000013 25 O 0.000066 26 C 0.000003 27 H -0.000001 28 H 0.000000 29 H -0.000000 30 H -0.000112 31 H -0.005134 32 C -0.003169 33 H -0.000042 34 H 0.004297 35 H -0.000357 36 H -0.035908 37 H 0.617105 Mulliken charges: 1 1 C -0.281250 2 C -0.093732 3 C 0.166190 4 C -0.295259 5 C -0.278796 6 C -0.074821 7 H 0.112966 8 C 0.115687 9 C -0.451953 10 H 0.140031 11 H 0.133042 12 H 0.141890 13 C -0.448638 14 H 0.137987 15 H 0.135790 16 H 0.134315 17 C -0.447356 18 H 0.138979 19 H 0.134805 20 H 0.135091 21 H 0.139366 22 H 0.131246 23 H 0.132836 24 H 0.126338 25 O -0.475848 26 C -0.191533 27 H 0.135255 28 H 0.128053 29 H 0.152834 30 H 0.098748 31 H 0.125251 32 C -0.443739 33 H 0.129816 34 H 0.130665 35 H 0.155719 36 H 0.144435 37 H 0.125591 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011224 2 C 0.031518 3 C 0.264938 4 C -0.036085 5 C -0.008184 6 C 0.038145 8 C 0.115687 9 C -0.036990 13 C -0.040546 17 C -0.038482 25 O -0.475848 26 C 0.224609 32 C -0.027539 Electronic spatial extent (au): = 2932.7270 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0843 Y= -0.7819 Z= 0.7031 Tot= 1.0549 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.9081 YY= -84.4675 ZZ= -85.1069 XY= 3.3563 XZ= -1.2446 YZ= 0.4488 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2527 YY= -0.3067 ZZ= -0.9461 XY= 3.3563 XZ= -1.2446 YZ= 0.4488 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.3440 YYY= -3.3641 ZZZ= -3.6146 XYY= -7.7589 XXY= -12.4092 XXZ= 2.1804 XZZ= -5.9836 YZZ= -1.7333 YYZ= -2.0169 XYZ= -0.8624 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2543.8580 YYYY= -946.3547 ZZZZ= -431.6156 XXXY= 51.3699 XXXZ= 23.4054 YYYX= 20.3647 YYYZ= 0.6534 ZZZX= 5.8955 ZZZY= 2.2133 XXYY= -596.1324 XXZZ= -505.7949 YYZZ= -230.4469 XXYZ= 10.9024 YYXZ= 3.3753 ZZXY= -2.3162 N-N= 9.172450095634D+02 E-N=-3.101355143133D+03 KE= 5.411031097666D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004912331 -0.009701344 -0.005692980 2 6 -0.009803342 -0.000772380 0.006366844 3 6 -0.005570760 0.009263016 0.007108191 4 6 0.008870304 0.011965113 0.007065703 5 6 0.016006328 -0.000754226 -0.001788835 6 6 0.008161866 -0.008206488 -0.021220349 7 1 -0.003443073 0.002451526 0.008672828 8 6 -0.007854403 0.013554222 -0.002809281 9 6 -0.007410293 0.005323666 0.010674477 10 1 -0.006656793 -0.002503191 -0.007246742 11 1 0.005259371 -0.008875852 -0.000306943 12 1 0.009353754 0.005503709 -0.000931090 13 6 0.009247695 0.007511518 -0.001338446 14 1 -0.004487423 -0.004351880 -0.009097074 15 1 -0.004826907 0.003072250 0.008721029 16 1 0.002430180 -0.010550309 0.003010175 17 6 -0.007535547 -0.004063779 -0.008926865 18 1 0.007766516 0.005973126 -0.001761693 19 1 0.006182117 -0.008098422 0.004195642 20 1 -0.003754887 0.002055815 0.009431362 21 1 -0.008565096 0.007251884 0.001920250 22 1 -0.008834311 -0.006526109 0.004144633 23 1 0.002443635 -0.009938793 -0.000035792 24 1 -0.009356248 -0.001797512 -0.004239448 25 8 0.001890747 -0.003271365 -0.000073009 26 6 0.003712946 -0.005673584 -0.002942590 27 1 -0.004164858 -0.005561773 0.008896079 28 1 0.003878540 0.000520828 -0.008806671 29 1 -0.005435794 0.012123917 0.001654222 30 1 0.001094376 -0.000061661 -0.007984623 31 1 0.008338524 -0.007485381 -0.003144518 32 6 -0.005535080 -0.009616389 0.002779792 33 1 0.000275349 -0.000054952 -0.010617042 34 1 0.010384452 0.000152710 0.003108311 35 1 -0.002636708 0.010894317 0.003986796 36 1 -0.003529626 0.009950545 0.002810104 37 1 0.009016780 0.000297229 0.004417553 ------------------------------------------------------------------- Cartesian Forces: Max 0.021220349 RMS 0.006908239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013248826 RMS 0.003805942 Search for a local minimum. Step number 1 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00242 Eigenvalues --- 0.00388 0.00438 0.00550 0.01389 0.01462 Eigenvalues --- 0.01678 0.01970 0.03137 0.03418 0.03500 Eigenvalues --- 0.03964 0.04200 0.04373 0.04656 0.04685 Eigenvalues --- 0.04695 0.04776 0.05141 0.05154 0.05207 Eigenvalues --- 0.05242 0.05269 0.05309 0.05321 0.05369 Eigenvalues --- 0.05409 0.05412 0.05418 0.05714 0.06287 Eigenvalues --- 0.06417 0.07804 0.08188 0.08630 0.08663 Eigenvalues --- 0.08981 0.09697 0.10116 0.10585 0.12839 Eigenvalues --- 0.14155 0.14515 0.14705 0.15897 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16917 Eigenvalues --- 0.18289 0.20135 0.25000 0.26402 0.26520 Eigenvalues --- 0.26978 0.27296 0.27477 0.27954 0.28147 Eigenvalues --- 0.28316 0.28360 0.28552 0.28868 0.31657 Eigenvalues --- 0.31751 0.31943 0.31988 0.32037 0.32038 Eigenvalues --- 0.32109 0.32124 0.32141 0.32155 0.32155 Eigenvalues --- 0.32171 0.32176 0.32176 0.32180 0.32186 Eigenvalues --- 0.32204 0.32226 0.32227 0.32259 0.32278 Eigenvalues --- 0.32322 0.32332 0.32482 0.42026 0.42860 RFO step: Lambda=-1.15782849D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04185108 RMS(Int)= 0.00088964 Iteration 2 RMS(Cart)= 0.00119138 RMS(Int)= 0.00006426 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00006425 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91304 0.00136 0.00000 0.00463 0.00465 2.91768 R2 2.92084 0.00243 0.00000 0.00971 0.00971 2.93055 R3 2.10866 -0.01090 0.00000 -0.03290 -0.03290 2.07576 R4 2.10431 -0.00997 0.00000 -0.02987 -0.02987 2.07445 R5 2.91692 -0.00309 0.00000 -0.01188 -0.01190 2.90502 R6 2.10561 -0.01097 0.00000 -0.03294 -0.03294 2.07268 R7 2.90947 -0.00266 0.00000 -0.00896 -0.00896 2.90051 R8 2.90932 -0.00084 0.00000 -0.00417 -0.00416 2.90516 R9 2.68890 0.00186 0.00000 0.00430 0.00430 2.69320 R10 2.11475 -0.00801 0.00000 -0.02441 -0.02441 2.09034 R11 2.89603 0.00183 0.00000 0.00596 0.00595 2.90197 R12 2.10372 -0.00953 0.00000 -0.02852 -0.02852 2.07520 R13 2.10645 -0.01034 0.00000 -0.03107 -0.03107 2.07538 R14 2.91945 0.00159 0.00000 0.00679 0.00680 2.92625 R15 2.10948 -0.01076 0.00000 -0.03250 -0.03250 2.07697 R16 2.10337 -0.01134 0.00000 -0.03391 -0.03391 2.06947 R17 2.11301 -0.00949 0.00000 -0.02885 -0.02885 2.08416 R18 2.95494 0.00442 0.00000 0.01595 0.01595 2.97089 R19 2.91358 0.00122 0.00000 0.00412 0.00412 2.91770 R20 2.92239 -0.00193 0.00000 -0.00664 -0.00664 2.91574 R21 2.93296 -0.00348 0.00000 -0.01216 -0.01216 2.92079 R22 2.09971 -0.01001 0.00000 -0.02975 -0.02975 2.06996 R23 2.10505 -0.00998 0.00000 -0.02992 -0.02992 2.07513 R24 2.10241 -0.01066 0.00000 -0.03183 -0.03183 2.07057 R25 2.10431 -0.01079 0.00000 -0.03232 -0.03232 2.07200 R26 2.10516 -0.01032 0.00000 -0.03094 -0.03094 2.07422 R27 2.10533 -0.01078 0.00000 -0.03233 -0.03233 2.07299 R28 2.10259 -0.00989 0.00000 -0.02953 -0.02953 2.07306 R29 2.10523 -0.01073 0.00000 -0.03220 -0.03220 2.07302 R30 2.10523 -0.01025 0.00000 -0.03074 -0.03074 2.07448 R31 2.67843 -0.00251 0.00000 -0.00570 -0.00570 2.67273 R32 2.10562 -0.00980 0.00000 -0.02941 -0.02941 2.07620 R33 2.10774 -0.00888 0.00000 -0.02675 -0.02675 2.08098 R34 2.10776 -0.01325 0.00000 -0.03991 -0.03991 2.06785 R35 2.10587 -0.01062 0.00000 -0.03189 -0.03189 2.07398 R36 2.10617 -0.01080 0.00000 -0.03246 -0.03246 2.07371 R37 2.10472 -0.01179 0.00000 -0.03535 -0.03535 2.06938 A1 2.01488 0.00133 0.00000 0.01482 0.01482 2.02970 A2 1.86683 -0.00003 0.00000 0.00048 0.00050 1.86733 A3 1.91520 -0.00109 0.00000 -0.01126 -0.01127 1.90393 A4 1.88601 -0.00106 0.00000 -0.00780 -0.00783 1.87818 A5 1.93207 0.00025 0.00000 -0.00054 -0.00049 1.93158 A6 1.83914 0.00053 0.00000 0.00353 0.00352 1.84266 A7 1.94921 -0.00094 0.00000 -0.00450 -0.00456 1.94465 A8 1.90610 0.00029 0.00000 0.00243 0.00217 1.90826 A9 1.93372 0.00050 0.00000 0.00486 0.00480 1.93852 A10 1.86542 -0.00137 0.00000 -0.02389 -0.02389 1.84153 A11 1.95480 0.00036 0.00000 -0.00086 -0.00078 1.95402 A12 1.85004 0.00120 0.00000 0.02243 0.02238 1.87242 A13 1.89925 0.00358 0.00000 0.01852 0.01849 1.91774 A14 1.89591 -0.00452 0.00000 -0.02743 -0.02745 1.86846 A15 1.89269 0.00031 0.00000 0.00318 0.00313 1.89582 A16 1.96755 0.00094 0.00000 0.00435 0.00451 1.97206 A17 1.91612 -0.00151 0.00000 -0.00291 -0.00300 1.91312 A18 1.89090 0.00113 0.00000 0.00393 0.00388 1.89479 A19 1.94491 -0.00203 0.00000 -0.00640 -0.00641 1.93850 A20 1.91351 -0.00231 0.00000 -0.02362 -0.02352 1.88999 A21 1.93854 0.00099 0.00000 -0.00188 -0.00191 1.93663 A22 1.91034 0.00314 0.00000 0.02533 0.02523 1.93557 A23 1.92587 0.00014 0.00000 -0.00150 -0.00154 1.92433 A24 1.82698 0.00024 0.00000 0.00931 0.00913 1.83611 A25 1.98884 0.00206 0.00000 0.01509 0.01512 2.00396 A26 1.87099 0.00052 0.00000 0.00476 0.00486 1.87585 A27 1.92359 -0.00033 0.00000 -0.00073 -0.00066 1.92293 A28 1.89430 -0.00287 0.00000 -0.02718 -0.02719 1.86711 A29 1.96026 -0.00128 0.00000 -0.01345 -0.01350 1.94676 A30 1.81509 0.00190 0.00000 0.02229 0.02211 1.83720 A31 1.90415 -0.00197 0.00000 -0.00741 -0.00762 1.89654 A32 1.84665 -0.00017 0.00000 -0.00272 -0.00264 1.84401 A33 2.02630 0.00107 0.00000 -0.00725 -0.00746 2.01884 A34 1.80174 0.00195 0.00000 0.02593 0.02598 1.82772 A35 2.06313 -0.00022 0.00000 -0.00919 -0.00936 2.05377 A36 1.78923 -0.00029 0.00000 0.00788 0.00792 1.79715 A37 2.00172 0.00145 0.00000 0.00781 0.00791 2.00964 A38 1.94738 -0.00120 0.00000 -0.01434 -0.01431 1.93307 A39 1.90787 -0.00237 0.00000 -0.02471 -0.02466 1.88320 A40 1.87682 -0.00018 0.00000 0.00850 0.00838 1.88520 A41 1.86460 0.00053 0.00000 0.01023 0.01013 1.87473 A42 1.85838 0.00195 0.00000 0.01456 0.01425 1.87264 A43 1.95677 0.00162 0.00000 0.00830 0.00832 1.96510 A44 1.94148 -0.00377 0.00000 -0.01987 -0.01984 1.92164 A45 1.95505 0.00053 0.00000 0.00212 0.00213 1.95719 A46 1.85401 0.00138 0.00000 0.00977 0.00981 1.86382 A47 1.90229 -0.00171 0.00000 -0.01364 -0.01363 1.88865 A48 1.84833 0.00200 0.00000 0.01388 0.01389 1.86222 A49 1.95227 0.00127 0.00000 0.00825 0.00829 1.96056 A50 1.94637 0.00113 0.00000 0.00409 0.00408 1.95044 A51 1.94894 -0.00443 0.00000 -0.02416 -0.02413 1.92481 A52 1.89717 -0.00173 0.00000 -0.01305 -0.01305 1.88412 A53 1.84779 0.00230 0.00000 0.01806 0.01813 1.86592 A54 1.86645 0.00154 0.00000 0.00743 0.00741 1.87386 A55 1.95925 0.00001 0.00000 -0.00017 -0.00018 1.95908 A56 1.94892 -0.00297 0.00000 -0.01630 -0.01633 1.93259 A57 1.95316 -0.00123 0.00000 -0.00794 -0.00798 1.94518 A58 1.85837 0.00179 0.00000 0.01188 0.01188 1.87025 A59 1.87612 0.00043 0.00000 0.00068 0.00067 1.87679 A60 1.86215 0.00232 0.00000 0.01395 0.01389 1.87604 A61 1.99107 0.00471 0.00000 0.01799 0.01799 2.00906 A62 1.93215 0.00693 0.00000 0.04099 0.04095 1.97309 A63 1.93203 0.00253 0.00000 0.01308 0.01302 1.94504 A64 1.88023 -0.00379 0.00000 -0.02106 -0.02100 1.85923 A65 1.93951 -0.00601 0.00000 -0.03687 -0.03701 1.90250 A66 1.88211 0.00018 0.00000 0.00450 0.00457 1.88668 A67 1.89575 0.00003 0.00000 -0.00122 -0.00119 1.89456 A68 1.94113 0.00026 0.00000 0.00044 0.00043 1.94156 A69 1.93845 -0.00076 0.00000 -0.00279 -0.00279 1.93566 A70 1.95240 -0.00146 0.00000 -0.00909 -0.00910 1.94330 A71 1.87462 0.00041 0.00000 0.00351 0.00351 1.87813 A72 1.88080 0.00023 0.00000 -0.00175 -0.00178 1.87903 A73 1.87290 0.00146 0.00000 0.01051 0.01051 1.88341 D1 -0.92189 0.00123 0.00000 0.01698 0.01699 -0.90491 D2 1.13758 -0.00085 0.00000 -0.01372 -0.01374 1.12384 D3 -3.11414 0.00107 0.00000 0.01779 0.01779 -3.09635 D4 1.17719 0.00069 0.00000 0.01673 0.01676 1.19395 D5 -3.04653 -0.00138 0.00000 -0.01397 -0.01396 -3.06049 D6 -1.01507 0.00054 0.00000 0.01755 0.01757 -0.99750 D7 -3.11944 0.00076 0.00000 0.01558 0.01562 -3.10382 D8 -1.05997 -0.00131 0.00000 -0.01512 -0.01510 -1.07507 D9 0.97150 0.00061 0.00000 0.01640 0.01642 0.98792 D10 0.84128 -0.00103 0.00000 -0.02049 -0.02047 0.82081 D11 2.76940 0.00026 0.00000 0.00466 0.00464 2.77405 D12 -1.54295 0.00034 0.00000 0.00883 0.00880 -1.53414 D13 -1.24730 -0.00107 0.00000 -0.02495 -0.02491 -1.27221 D14 0.68082 0.00022 0.00000 0.00019 0.00021 0.68103 D15 2.65166 0.00030 0.00000 0.00436 0.00437 2.65602 D16 3.03017 -0.00124 0.00000 -0.02446 -0.02442 3.00575 D17 -1.32489 0.00005 0.00000 0.00069 0.00070 -1.32420 D18 0.64594 0.00013 0.00000 0.00485 0.00485 0.65080 D19 0.96897 -0.00043 0.00000 -0.00895 -0.00896 0.96001 D20 -1.17905 -0.00099 0.00000 -0.00867 -0.00855 -1.18760 D21 3.05258 -0.00000 0.00000 0.00003 0.00009 3.05267 D22 -1.11472 0.00061 0.00000 0.00565 0.00556 -1.10916 D23 3.02045 0.00005 0.00000 0.00594 0.00597 3.02642 D24 0.96890 0.00104 0.00000 0.01463 0.01461 0.98351 D25 -3.13364 -0.00021 0.00000 -0.00665 -0.00671 -3.14035 D26 1.00152 -0.00077 0.00000 -0.00637 -0.00630 0.99522 D27 -1.05003 0.00021 0.00000 0.00233 0.00234 -1.04769 D28 3.13927 -0.00076 0.00000 -0.00318 -0.00323 3.13604 D29 -1.05707 -0.00058 0.00000 -0.00032 -0.00037 -1.05744 D30 1.03514 -0.00023 0.00000 0.00501 0.00494 1.04008 D31 0.95015 -0.00019 0.00000 -0.00033 -0.00032 0.94983 D32 3.03700 -0.00000 0.00000 0.00254 0.00253 3.03954 D33 -1.15398 0.00034 0.00000 0.00786 0.00785 -1.14613 D34 -1.07811 0.00055 0.00000 0.01545 0.01551 -1.06260 D35 1.00874 0.00074 0.00000 0.01831 0.01836 1.02711 D36 3.10095 0.00108 0.00000 0.02363 0.02368 3.12463 D37 -1.01652 0.00105 0.00000 0.00899 0.00899 -1.00753 D38 1.10110 0.00211 0.00000 0.02069 0.02070 1.12180 D39 3.11170 0.00161 0.00000 0.01690 0.01692 3.12862 D40 1.08791 -0.00158 0.00000 -0.01006 -0.01004 1.07787 D41 -3.07766 -0.00051 0.00000 0.00164 0.00167 -3.07599 D42 -1.06706 -0.00102 0.00000 -0.00214 -0.00211 -1.06917 D43 -3.08546 -0.00058 0.00000 -0.00419 -0.00418 -3.08964 D44 -0.96785 0.00049 0.00000 0.00751 0.00753 -0.96031 D45 1.04276 -0.00001 0.00000 0.00373 0.00375 1.04651 D46 -2.99530 0.00229 0.00000 0.04948 0.04946 -2.94584 D47 1.18154 0.00028 0.00000 0.04223 0.04223 1.22377 D48 -0.94261 0.00079 0.00000 0.04034 0.04036 -0.90225 D49 1.00567 -0.00140 0.00000 -0.01538 -0.01540 0.99027 D50 -1.09062 0.00057 0.00000 0.00615 0.00612 -1.08450 D51 -3.05531 -0.00178 0.00000 -0.02213 -0.02217 -3.07748 D52 -1.11379 0.00070 0.00000 0.00139 0.00148 -1.11231 D53 3.07311 0.00267 0.00000 0.02292 0.02301 3.09611 D54 1.10841 0.00033 0.00000 -0.00537 -0.00528 1.10313 D55 -3.11537 -0.00146 0.00000 -0.02343 -0.02345 -3.13882 D56 1.07153 0.00051 0.00000 -0.00190 -0.00193 1.06960 D57 -0.89316 -0.00184 0.00000 -0.03018 -0.03022 -0.92338 D58 -0.87693 0.00048 0.00000 0.01841 0.01842 -0.85852 D59 -2.83485 0.00054 0.00000 0.01223 0.01226 -2.82259 D60 1.48911 -0.00031 0.00000 -0.01064 -0.01058 1.47852 D61 1.20620 0.00045 0.00000 0.01503 0.01493 1.22113 D62 -0.75171 0.00051 0.00000 0.00885 0.00878 -0.74293 D63 -2.71095 -0.00034 0.00000 -0.01401 -0.01407 -2.72501 D64 -3.08004 0.00032 0.00000 0.01828 0.01832 -3.06172 D65 1.24522 0.00038 0.00000 0.01209 0.01217 1.25739 D66 -0.71401 -0.00047 0.00000 -0.01077 -0.01068 -0.72468 D67 0.81570 -0.00033 0.00000 0.01941 0.01944 0.83514 D68 2.95501 -0.00043 0.00000 0.02531 0.02521 2.98022 D69 -1.27738 -0.00025 0.00000 0.01911 0.01926 -1.25812 D70 -1.49774 0.00187 0.00000 0.05061 0.05059 -1.44715 D71 0.64157 0.00176 0.00000 0.05651 0.05636 0.69793 D72 2.69237 0.00195 0.00000 0.05031 0.05041 2.74278 D73 2.81930 -0.00022 0.00000 0.01778 0.01778 2.83708 D74 -1.32458 -0.00032 0.00000 0.02368 0.02355 -1.30103 D75 0.72622 -0.00014 0.00000 0.01747 0.01760 0.74382 D76 1.02628 0.00018 0.00000 0.01028 0.01031 1.03658 D77 3.09949 0.00046 0.00000 0.01475 0.01475 3.11424 D78 -1.11881 0.00082 0.00000 0.02040 0.02041 -1.09840 D79 -1.15069 0.00088 0.00000 0.01690 0.01687 -1.13382 D80 0.92253 0.00116 0.00000 0.02136 0.02132 0.94384 D81 2.98740 0.00152 0.00000 0.02702 0.02698 3.01438 D82 -3.13996 -0.00152 0.00000 -0.00876 -0.00872 3.13450 D83 -1.06675 -0.00124 0.00000 -0.00430 -0.00428 -1.07102 D84 0.99813 -0.00089 0.00000 0.00136 0.00139 0.99951 D85 -1.23169 -0.00064 0.00000 -0.00501 -0.00506 -1.23675 D86 0.89709 -0.00116 0.00000 -0.01304 -0.01308 0.88401 D87 2.98415 -0.00143 0.00000 -0.01722 -0.01722 2.96693 D88 0.97764 0.00025 0.00000 0.00129 0.00122 0.97886 D89 3.10642 -0.00027 0.00000 -0.00674 -0.00679 3.09963 D90 -1.08970 -0.00055 0.00000 -0.01092 -0.01094 -1.10064 D91 2.97108 0.00170 0.00000 0.02397 0.02402 2.99510 D92 -1.18333 0.00119 0.00000 0.01594 0.01601 -1.16732 D93 0.90374 0.00091 0.00000 0.01176 0.01187 0.91560 D94 1.06369 0.00044 0.00000 -0.00431 -0.00428 1.05941 D95 -3.13394 0.00069 0.00000 -0.00054 -0.00053 -3.13446 D96 -1.04773 0.00076 0.00000 0.00063 0.00068 -1.04705 D97 -1.11175 -0.00022 0.00000 -0.00529 -0.00523 -1.11699 D98 0.97381 0.00002 0.00000 -0.00152 -0.00148 0.97232 D99 3.06002 0.00010 0.00000 -0.00034 -0.00028 3.05974 D100 -3.11350 -0.00116 0.00000 -0.02659 -0.02667 -3.14017 D101 -1.02793 -0.00092 0.00000 -0.02282 -0.02292 -1.05086 D102 1.05828 -0.00085 0.00000 -0.02164 -0.02172 1.03656 D103 -1.24505 0.00078 0.00000 0.00162 0.00146 -1.24359 D104 0.91372 -0.00024 0.00000 -0.00744 -0.00731 0.90640 D105 2.98414 -0.00106 0.00000 -0.01421 -0.01418 2.96996 Item Value Threshold Converged? Maximum Force 0.013249 0.000450 NO RMS Force 0.003806 0.000300 NO Maximum Displacement 0.184290 0.001800 NO RMS Displacement 0.041863 0.001200 NO Predicted change in Energy=-6.216012D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016398 0.011217 -0.007686 2 6 0 0.003589 -0.001643 1.536180 3 6 0 1.429622 0.025019 2.109690 4 6 0 2.197650 1.231167 1.545090 5 6 0 2.242202 1.188152 0.010682 6 6 0 0.856737 1.128759 -0.678393 7 1 0 1.066997 0.770455 -1.700045 8 6 0 0.106806 2.487680 -0.928444 9 6 0 -0.687060 3.030766 0.279329 10 1 0 -0.052415 3.209526 1.154038 11 1 0 -1.152727 3.991804 0.023580 12 1 0 -1.498378 2.357104 0.576824 13 6 0 1.095312 3.582542 -1.381003 14 1 0 1.756737 3.907999 -0.569335 15 1 0 1.724025 3.243644 -2.214463 16 1 0 0.549089 4.470311 -1.722872 17 6 0 -0.898053 2.270355 -2.082549 18 1 0 -1.644708 1.502816 -1.844139 19 1 0 -1.444218 3.196218 -2.301367 20 1 0 -0.389300 1.961566 -3.005000 21 1 0 2.783764 0.276489 -0.278413 22 1 0 2.846930 2.016625 -0.373002 23 1 0 1.706396 2.148022 1.897194 24 1 0 3.216003 1.274867 1.953968 25 8 0 2.035044 -1.223055 1.782713 26 6 0 3.261133 -1.485142 2.437230 27 1 0 4.087029 -0.860711 2.069698 28 1 0 3.171336 -1.355854 3.527130 29 1 0 3.507347 -2.530974 2.229835 30 1 0 1.365978 0.107760 3.210916 31 1 0 -0.477252 0.913367 1.902989 32 6 0 -0.808124 -1.189311 2.071373 33 1 0 -0.814416 -1.204413 3.168754 34 1 0 -1.850948 -1.134597 1.734137 35 1 0 -0.392834 -2.142759 1.728383 36 1 0 0.426989 -0.954165 -0.333321 37 1 0 -1.017858 0.030674 -0.375100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543972 0.000000 3 C 2.545716 1.537269 0.000000 4 C 2.942321 2.516705 1.537346 0.000000 5 C 2.517880 2.958741 2.533575 1.535658 0.000000 6 C 1.550780 2.628688 3.052842 2.598540 1.548504 7 H 2.131732 3.492867 3.898878 3.467208 2.117112 8 C 2.643642 3.504533 4.128534 3.474021 2.670327 9 C 3.113664 3.354425 4.106711 3.627983 3.471019 10 H 3.403457 3.234312 3.640164 3.021526 3.264734 11 H 4.148844 4.424098 5.172597 4.600124 4.402974 12 H 2.852960 2.956341 4.044933 3.983202 3.959660 13 C 3.975478 4.748494 4.995265 3.912306 2.997540 14 H 4.304550 4.774099 4.728818 3.439569 2.823059 15 H 4.270181 5.249677 5.398566 4.290528 3.073244 16 H 4.807197 5.560338 5.935022 4.887677 4.079756 17 C 3.200779 4.366936 5.294758 4.880887 3.926065 18 H 2.890796 4.050535 5.221891 5.130729 4.318269 19 H 4.187912 5.200887 6.145965 5.649767 4.792452 20 H 3.598937 4.962949 5.763570 5.284800 4.076433 21 H 2.793203 3.331588 2.756805 2.140117 1.099088 22 H 3.488128 3.975295 3.484109 2.172001 1.095115 23 H 3.324244 2.766034 2.151488 1.098149 2.183430 24 H 3.960098 3.481901 2.185756 1.098242 2.175355 25 O 2.967134 2.383157 1.425180 2.471055 2.999488 26 C 4.329550 3.691105 2.396310 3.050449 3.751380 27 H 4.652507 4.206795 2.801416 2.867215 3.441042 28 H 4.931272 3.978994 2.636193 3.401356 4.438543 29 H 4.863739 4.376642 3.296131 4.042015 4.511888 30 H 3.491430 2.161670 1.106163 2.174556 3.489486 31 H 2.169849 1.096813 2.113778 2.717387 3.324420 32 C 2.538422 1.534882 2.546285 3.894914 4.382153 33 H 3.501110 2.186570 2.769265 4.200104 5.004069 34 H 2.798895 2.182219 3.499698 4.692944 5.011920 35 H 2.796608 2.185971 2.857621 4.257649 4.581363 36 H 1.098447 2.140467 2.816447 3.382210 2.828933 37 H 1.097751 2.167346 3.487745 3.932913 3.480888 6 7 8 9 10 6 C 0.000000 7 H 1.102889 0.000000 8 C 1.572129 2.113339 0.000000 9 C 2.630241 3.479029 1.543981 0.000000 10 H 2.917868 3.917645 2.209783 1.095374 0.000000 11 H 3.567596 4.274945 2.180633 1.098111 1.760846 12 H 2.937851 3.779251 2.204426 1.095701 1.774995 13 C 2.563519 2.830270 1.542944 2.497600 2.807641 14 H 2.923366 3.405647 2.206476 2.731650 2.594400 15 H 2.753986 2.610168 2.200165 3.475290 3.808373 16 H 3.514477 3.735999 2.181182 2.758471 3.198124 17 C 2.520751 2.501486 1.545617 2.490223 3.474570 18 H 2.784979 2.812554 2.208225 2.785828 3.799648 19 H 3.493255 3.542897 2.189206 2.694560 3.725200 20 H 2.767540 2.289641 2.198865 3.466795 4.355283 21 H 2.144710 2.283052 3.532423 4.465840 4.324180 22 H 2.200554 2.546006 2.835258 3.734046 3.487272 23 H 2.897320 3.904696 3.264702 3.020820 2.184603 24 H 3.537910 4.269013 4.409799 4.595813 3.881412 25 O 3.602288 4.128050 4.983777 5.269251 4.939686 26 C 4.724479 5.197979 6.087762 6.374808 5.887792 27 H 4.684525 5.098260 6.003562 6.414120 5.877097 28 H 5.405284 6.022690 6.634473 6.684150 6.071807 29 H 5.373748 5.683194 6.835590 7.233980 6.839780 30 H 4.053207 4.964483 4.937999 4.620945 3.982906 31 H 2.913667 3.922625 3.291899 2.676503 2.452297 32 C 3.963133 4.645466 4.832831 4.586406 4.556574 33 H 4.799686 5.580772 5.591711 5.128522 4.911475 34 H 4.274884 4.892569 4.903369 4.563041 4.737366 35 H 4.249333 4.729909 5.361841 5.380677 5.393766 36 H 2.154607 2.291693 3.507562 4.182836 4.447290 37 H 2.193601 2.578639 2.758250 3.088407 3.657246 11 12 13 14 15 11 H 0.000000 12 H 1.760056 0.000000 13 C 2.682169 3.473041 0.000000 14 H 2.970447 3.783481 1.096453 0.000000 15 H 3.720791 4.354436 1.097628 1.774510 0.000000 16 H 2.485004 3.734483 1.096981 1.762173 1.768289 17 C 2.732037 2.727669 2.487470 3.466931 2.799997 18 H 3.150474 2.571436 3.470946 4.356588 3.809984 19 H 2.474531 2.998504 2.728650 3.708461 3.169789 20 H 3.725183 3.770407 2.732948 3.785042 2.595152 21 H 5.421322 4.837058 3.872539 3.785140 3.698019 22 H 4.478378 4.460919 2.556625 2.191886 2.481425 23 H 3.883883 3.472415 3.630130 3.030481 4.255164 24 H 5.494903 5.029230 4.576542 3.928092 4.845401 25 O 6.360125 5.172696 5.829748 5.651310 6.002129 26 C 7.436720 6.393505 6.704558 6.355203 6.808992 27 H 7.428899 6.616629 6.371829 5.927508 6.386201 28 H 7.718149 6.655568 7.265494 6.818377 7.497732 29 H 8.314474 7.189091 7.498743 7.236046 7.501882 30 H 5.620390 4.494722 5.764815 5.374459 6.276679 31 H 3.669498 2.210382 4.514649 4.480058 5.218163 32 C 5.581770 3.909883 6.189713 6.287640 6.665677 33 H 6.083358 4.457612 6.874757 6.835269 7.430203 34 H 5.449174 3.695356 6.374633 6.614314 6.894988 35 H 6.412227 4.774629 6.682958 6.819959 7.002890 36 H 5.204372 3.936991 4.703829 5.046244 4.779393 37 H 3.983427 2.559167 4.253599 4.771767 4.606990 16 17 18 19 20 16 H 0.000000 17 C 2.657705 0.000000 18 H 3.692354 1.097018 0.000000 19 H 2.435415 1.096996 1.765464 0.000000 20 H 2.969550 1.097769 1.770339 1.769836 0.000000 21 H 4.966726 4.559187 4.854559 5.522046 4.510221 22 H 3.622540 4.124540 4.754267 4.850153 4.171766 23 H 4.453904 4.757780 5.063967 5.352849 5.334624 24 H 5.553598 5.848926 6.172851 6.596752 6.169371 25 O 6.849204 5.978898 5.841661 6.950896 6.240308 26 C 7.754292 7.199374 7.164167 8.155352 7.404277 27 H 7.437768 7.203872 7.331929 8.133854 7.331802 28 H 8.269395 7.821625 7.759949 8.717573 8.145682 29 H 8.566981 7.813896 7.707943 8.823294 7.922769 30 H 6.636371 6.150075 6.046817 6.915276 6.719763 31 H 5.181901 4.231194 3.968800 4.880886 5.019444 32 C 6.947635 5.406703 4.824796 6.225619 5.989407 33 H 7.615093 6.297395 5.757393 7.048718 6.951215 34 H 7.009000 5.202768 4.450004 5.933522 5.846543 35 H 7.518715 5.852693 5.255504 6.771187 6.265015 36 H 5.600955 3.900393 3.551233 4.959869 4.038030 37 H 4.897162 2.818849 2.172146 3.730008 3.322621 21 22 23 24 25 21 H 0.000000 22 H 1.743849 0.000000 23 H 3.065391 2.543987 0.000000 24 H 2.483367 2.470063 1.744861 0.000000 25 O 2.656587 3.975147 3.388994 2.768322 0.000000 26 C 3.271993 4.509028 3.988574 2.802360 1.414346 27 H 2.916393 3.972869 3.840527 2.309279 2.103401 28 H 4.158956 5.166226 4.132783 3.065538 2.086094 29 H 3.833631 5.281247 5.024647 3.826932 2.019467 30 H 3.770146 4.322205 2.450392 2.522825 2.063610 31 H 3.974714 4.177021 2.508531 3.711256 3.300061 32 C 4.535606 5.441729 4.182217 4.720122 2.857983 33 H 5.198359 6.026988 4.382942 4.885367 3.168735 34 H 5.246149 6.036580 4.843229 5.614965 3.887302 35 H 4.468867 5.675594 4.779756 4.975416 2.596806 36 H 2.659307 3.831877 4.029348 4.240150 2.671281 37 H 3.810788 4.345181 4.131349 4.989806 3.943121 26 27 28 29 30 26 C 0.000000 27 H 1.098680 0.000000 28 H 1.101209 1.791025 0.000000 29 H 1.094257 1.775233 1.782354 0.000000 30 H 2.593750 3.105549 2.345522 3.537075 0.000000 31 H 4.473676 4.899776 4.593407 5.277058 2.399411 32 C 4.096366 4.906169 4.240644 4.521997 2.776269 33 H 4.150185 5.034900 4.004696 4.617248 2.545132 34 H 5.172097 5.953753 5.337332 5.559399 3.751392 35 H 3.779735 4.672185 4.069154 3.951402 3.218099 36 H 3.998782 4.379397 4.753512 4.306356 3.817198 37 H 5.340099 5.729876 5.890603 5.815944 4.306754 31 32 33 34 35 31 H 0.000000 32 C 2.135201 0.000000 33 H 2.490147 1.097503 0.000000 34 H 2.471782 1.097362 1.771270 0.000000 35 H 3.062273 1.095066 1.769998 1.772715 0.000000 36 H 3.050641 2.713549 3.724008 3.081547 2.517040 37 H 2.502217 2.741820 3.758421 2.549661 3.088544 36 37 36 H 0.000000 37 H 1.749067 0.000000 Stoichiometry C12H24O Framework group C1[X(C12H24O)] Deg. of freedom 105 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 0.024725 0.996153 -0.817619 2 6 0 -0.943673 1.195475 0.368268 3 6 0 -1.781215 -0.067265 0.627510 4 6 0 -0.854236 -1.276642 0.831346 5 6 0 0.058129 -1.484289 -0.386323 6 6 0 0.930782 -0.261126 -0.760774 7 1 0 1.244839 -0.448902 -1.801194 8 6 0 2.298341 -0.081528 -0.006377 9 6 0 2.201045 0.602949 1.374167 10 1 0 1.558157 0.054716 2.071291 11 1 0 3.194863 0.660684 1.837676 12 1 0 1.828004 1.630533 1.300193 13 6 0 3.000601 -1.442132 0.184057 14 1 0 2.490216 -2.075058 0.919666 15 1 0 3.064558 -2.002226 -0.757746 16 1 0 4.025130 -1.293787 0.546961 17 6 0 3.218034 0.790376 -0.891183 18 1 0 2.793702 1.784598 -1.078036 19 1 0 4.192336 0.939631 -0.409665 20 1 0 3.400491 0.320118 -1.866203 21 1 0 -0.587535 -1.694512 -1.250567 22 1 0 0.665311 -2.386002 -0.253959 23 1 0 -0.261854 -1.107420 1.740399 24 1 0 -1.434687 -2.187277 1.031238 25 8 0 -2.660590 -0.220935 -0.483447 26 6 0 -3.680619 -1.185670 -0.312561 27 1 0 -3.303342 -2.217464 -0.325223 28 1 0 -4.239380 -1.019582 0.621710 29 1 0 -4.367874 -1.064653 -1.155435 30 1 0 -2.388704 0.092566 1.538008 31 1 0 -0.365399 1.357452 1.286071 32 6 0 -1.824122 2.435237 0.159310 33 1 0 -2.517607 2.576440 0.998150 34 1 0 -1.211089 3.341864 0.079163 35 1 0 -2.421227 2.350545 -0.754726 36 1 0 -0.589913 0.922133 -1.724992 37 1 0 0.628971 1.903864 -0.944121 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3420437 0.5045676 0.4330802 Standard basis: 6-31G(d) (6D, 7F) There are 243 symmetry adapted cartesian basis functions of A symmetry. There are 243 symmetry adapted basis functions of A symmetry. 243 basis functions, 460 primitive gaussians, 243 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 919.3931236537 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 243 RedAO= T EigKep= 2.49D-03 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 Initial guess from the checkpoint file: "/scratch/webmo-13362/530571/Gau-31645.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999974 -0.006443 -0.000658 -0.003098 Ang= -0.82 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -546.951676377 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0099 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 -0.001002408 -0.001826332 -0.000819533 2 6 -0.002027976 -0.000570292 0.001214328 3 6 -0.002418753 0.002005153 0.001202087 4 6 0.000927694 0.001186178 -0.000073281 5 6 0.002985295 -0.000204912 0.000351193 6 6 0.001842394 -0.001747540 -0.002881545 7 1 -0.000022874 0.000534224 0.001567510 8 6 -0.002211692 0.002543190 0.000213130 9 6 -0.000490822 0.000817201 0.001190168 10 1 0.000128036 -0.000461833 -0.000169061 11 1 0.000451998 -0.000347440 -0.000763784 12 1 0.000783854 -0.000370908 -0.000002463 13 6 0.001020313 0.000875407 -0.000168780 14 1 -0.000204496 -0.000683043 -0.000332607 15 1 -0.000011941 -0.000311725 0.000347013 16 1 -0.000393634 -0.000330572 -0.000128256 17 6 -0.001649711 -0.000512014 -0.001385585 18 1 0.000774481 0.000356356 0.000153924 19 1 0.000057876 0.000080608 0.000244207 20 1 0.000250486 0.000203240 0.000589895 21 1 -0.000933825 0.000095594 0.000889566 22 1 -0.001189176 0.000416563 0.000291313 23 1 -0.000438139 -0.000753597 0.000128222 24 1 -0.000028039 -0.001476433 -0.000672502 25 8 0.004221274 -0.000467512 -0.000238575 26 6 -0.002416778 -0.002816156 -0.001059825 27 1 -0.000020984 0.001414369 0.000382028 28 1 0.000468128 0.000856015 0.000289842 29 1 0.000076441 0.000042248 0.000160965 30 1 0.000817250 -0.000084878 -0.000554782 31 1 0.000297873 0.000495833 -0.000420277 32 6 -0.000862681 -0.001262235 -0.000278867 33 1 0.000112371 0.000295729 -0.000169809 34 1 0.000372387 0.000362036 -0.000020652 35 1 0.000544568 0.000758045 0.000154570 36 1 0.000005795 0.000491139 0.000190665 37 1 0.000185417 0.000398295 0.000579558 ------------------------------------------------------------------- Cartesian Forces: Max 0.004221274 RMS 0.001060481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002350301 RMS 0.000491962 Search for a local minimum. Step number 2 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.19D-03 DEPred=-6.22D-03 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 2.71D-01 DXNew= 5.0454D-01 8.1349D-01 Trust test= 9.96D-01 RLast= 2.71D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00231 0.00242 Eigenvalues --- 0.00382 0.00432 0.00543 0.01390 0.01463 Eigenvalues --- 0.01684 0.01981 0.03177 0.03399 0.03562 Eigenvalues --- 0.03969 0.04154 0.04343 0.04650 0.04720 Eigenvalues --- 0.04760 0.04824 0.05084 0.05135 0.05209 Eigenvalues --- 0.05235 0.05266 0.05385 0.05421 0.05421 Eigenvalues --- 0.05433 0.05471 0.05489 0.05528 0.06267 Eigenvalues --- 0.06535 0.07807 0.08100 0.08742 0.08756 Eigenvalues --- 0.09061 0.09702 0.09833 0.10582 0.12885 Eigenvalues --- 0.14073 0.14659 0.14714 0.15661 0.15912 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16364 0.16933 Eigenvalues --- 0.18169 0.20165 0.25052 0.26124 0.26420 Eigenvalues --- 0.26969 0.27301 0.27505 0.27954 0.28079 Eigenvalues --- 0.28306 0.28362 0.28549 0.28877 0.31217 Eigenvalues --- 0.31672 0.31910 0.31980 0.32032 0.32056 Eigenvalues --- 0.32091 0.32115 0.32133 0.32147 0.32157 Eigenvalues --- 0.32171 0.32175 0.32179 0.32183 0.32195 Eigenvalues --- 0.32216 0.32226 0.32253 0.32272 0.32307 Eigenvalues --- 0.32326 0.32464 0.33349 0.42080 0.42867 RFO step: Lambda=-7.07729352D-04 EMin= 2.29932387D-03 Quartic linear search produced a step of 0.05981. Iteration 1 RMS(Cart)= 0.07032825 RMS(Int)= 0.00139619 Iteration 2 RMS(Cart)= 0.00232939 RMS(Int)= 0.00001521 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00001517 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91768 0.00049 0.00028 0.00072 0.00100 2.91868 R2 2.93055 0.00133 0.00058 0.00456 0.00515 2.93570 R3 2.07576 -0.00049 -0.00197 -0.00034 -0.00231 2.07346 R4 2.07445 -0.00036 -0.00179 -0.00004 -0.00182 2.07263 R5 2.90502 0.00124 -0.00071 0.00495 0.00423 2.90925 R6 2.07268 0.00014 -0.00197 0.00173 -0.00024 2.07244 R7 2.90051 -0.00032 -0.00054 -0.00082 -0.00136 2.89915 R8 2.90516 -0.00033 -0.00025 -0.00107 -0.00133 2.90383 R9 2.69320 0.00195 0.00026 0.00473 0.00498 2.69818 R10 2.09034 -0.00061 -0.00146 -0.00108 -0.00254 2.08781 R11 2.90197 -0.00044 0.00036 -0.00091 -0.00055 2.90142 R12 2.07520 -0.00039 -0.00171 -0.00019 -0.00189 2.07331 R13 2.07538 -0.00034 -0.00186 0.00009 -0.00177 2.07361 R14 2.92625 0.00113 0.00041 0.00421 0.00462 2.93087 R15 2.07697 -0.00077 -0.00194 -0.00130 -0.00325 2.07373 R16 2.06947 -0.00044 -0.00203 -0.00015 -0.00218 2.06729 R17 2.08416 -0.00163 -0.00173 -0.00431 -0.00603 2.07813 R18 2.97089 0.00235 0.00095 0.00872 0.00968 2.98057 R19 2.91770 -0.00038 0.00025 -0.00157 -0.00132 2.91638 R20 2.91574 0.00003 -0.00040 0.00037 -0.00003 2.91571 R21 2.92079 0.00065 -0.00073 0.00295 0.00223 2.92302 R22 2.06996 -0.00014 -0.00178 0.00070 -0.00108 2.06888 R23 2.07513 -0.00032 -0.00179 0.00011 -0.00168 2.07345 R24 2.07057 -0.00035 -0.00190 0.00007 -0.00184 2.06874 R25 2.07200 -0.00057 -0.00193 -0.00063 -0.00256 2.06943 R26 2.07422 -0.00017 -0.00185 0.00062 -0.00123 2.07299 R27 2.07299 -0.00003 -0.00193 0.00114 -0.00080 2.07220 R28 2.07306 -0.00074 -0.00177 -0.00129 -0.00306 2.07000 R29 2.07302 -0.00001 -0.00193 0.00121 -0.00072 2.07230 R30 2.07448 -0.00044 -0.00184 -0.00025 -0.00209 2.07240 R31 2.67273 -0.00166 -0.00034 -0.00386 -0.00420 2.66852 R32 2.07620 0.00066 -0.00176 0.00329 0.00153 2.07774 R33 2.08098 0.00035 -0.00160 0.00218 0.00058 2.08156 R34 2.06785 -0.00005 -0.00239 0.00136 -0.00103 2.06682 R35 2.07398 -0.00017 -0.00191 0.00065 -0.00125 2.07273 R36 2.07371 -0.00033 -0.00194 0.00017 -0.00177 2.07194 R37 2.06938 -0.00050 -0.00211 -0.00029 -0.00240 2.06697 A1 2.02970 -0.00002 0.00089 -0.00201 -0.00113 2.02857 A2 1.86733 0.00010 0.00003 0.00232 0.00236 1.86969 A3 1.90393 -0.00032 -0.00067 -0.00465 -0.00533 1.89860 A4 1.87818 -0.00019 -0.00047 0.00186 0.00139 1.87957 A5 1.93158 0.00025 -0.00003 -0.00099 -0.00103 1.93055 A6 1.84266 0.00020 0.00021 0.00443 0.00465 1.84731 A7 1.94465 -0.00029 -0.00027 -0.00134 -0.00163 1.94302 A8 1.90826 -0.00004 0.00013 -0.00499 -0.00488 1.90338 A9 1.93852 -0.00014 0.00029 -0.00086 -0.00057 1.93795 A10 1.84153 -0.00009 -0.00143 0.00111 -0.00033 1.84120 A11 1.95402 0.00033 -0.00005 0.00108 0.00104 1.95506 A12 1.87242 0.00025 0.00134 0.00517 0.00650 1.87892 A13 1.91774 0.00032 0.00111 0.00587 0.00698 1.92472 A14 1.86846 0.00118 -0.00164 0.01090 0.00931 1.87777 A15 1.89582 0.00005 0.00019 0.00426 0.00445 1.90027 A16 1.97206 -0.00146 0.00027 -0.01301 -0.01279 1.95928 A17 1.91312 0.00003 -0.00018 -0.00229 -0.00254 1.91058 A18 1.89479 -0.00005 0.00023 -0.00499 -0.00485 1.88994 A19 1.93850 0.00041 -0.00038 0.00170 0.00128 1.93978 A20 1.88999 -0.00055 -0.00141 -0.00166 -0.00306 1.88693 A21 1.93663 -0.00040 -0.00011 -0.00863 -0.00877 1.92786 A22 1.93557 0.00015 0.00151 0.00555 0.00707 1.94264 A23 1.92433 -0.00023 -0.00009 -0.00682 -0.00695 1.91738 A24 1.83611 0.00062 0.00055 0.01035 0.01089 1.84700 A25 2.00396 -0.00008 0.00090 0.00180 0.00271 2.00667 A26 1.87585 -0.00034 0.00029 -0.00533 -0.00503 1.87082 A27 1.92293 0.00017 -0.00004 -0.00096 -0.00100 1.92193 A28 1.86711 0.00006 -0.00163 -0.00007 -0.00170 1.86541 A29 1.94676 -0.00032 -0.00081 -0.00470 -0.00551 1.94126 A30 1.83720 0.00057 0.00132 0.01008 0.01140 1.84860 A31 1.89654 -0.00006 -0.00046 0.00098 0.00050 1.89704 A32 1.84401 -0.00003 -0.00016 0.00062 0.00047 1.84448 A33 2.01884 -0.00002 -0.00045 -0.00284 -0.00331 2.01553 A34 1.82772 0.00014 0.00155 0.00178 0.00334 1.83106 A35 2.05377 -0.00014 -0.00056 -0.00297 -0.00355 2.05022 A36 1.79715 0.00015 0.00047 0.00357 0.00405 1.80120 A37 2.00964 -0.00033 0.00047 -0.00400 -0.00352 2.00611 A38 1.93307 -0.00027 -0.00086 -0.00419 -0.00505 1.92803 A39 1.88320 0.00028 -0.00148 0.00389 0.00243 1.88563 A40 1.88520 0.00032 0.00050 0.00121 0.00168 1.88689 A41 1.87473 0.00014 0.00061 0.00362 0.00422 1.87895 A42 1.87264 -0.00012 0.00085 -0.00007 0.00076 1.87340 A43 1.96510 -0.00023 0.00050 -0.00260 -0.00210 1.96299 A44 1.92164 -0.00100 -0.00119 -0.00452 -0.00571 1.91593 A45 1.95719 -0.00039 0.00013 -0.00318 -0.00306 1.95413 A46 1.86382 0.00075 0.00059 0.00554 0.00613 1.86995 A47 1.88865 0.00013 -0.00082 -0.00077 -0.00159 1.88706 A48 1.86222 0.00086 0.00083 0.00647 0.00730 1.86951 A49 1.96056 -0.00030 0.00050 -0.00245 -0.00196 1.95861 A50 1.95044 -0.00032 0.00024 -0.00333 -0.00310 1.94735 A51 1.92481 -0.00043 -0.00144 -0.00062 -0.00206 1.92274 A52 1.88412 0.00012 -0.00078 -0.00082 -0.00161 1.88251 A53 1.86592 0.00059 0.00108 0.00519 0.00628 1.87220 A54 1.87386 0.00041 0.00044 0.00261 0.00305 1.87691 A55 1.95908 -0.00043 -0.00001 -0.00293 -0.00295 1.95613 A56 1.93259 -0.00011 -0.00098 0.00039 -0.00059 1.93201 A57 1.94518 -0.00059 -0.00048 -0.00387 -0.00436 1.94082 A58 1.87025 0.00035 0.00071 0.00239 0.00310 1.87335 A59 1.87679 0.00047 0.00004 0.00227 0.00230 1.87909 A60 1.87604 0.00039 0.00083 0.00223 0.00306 1.87910 A61 2.00906 -0.00059 0.00108 -0.00318 -0.00211 2.00695 A62 1.97309 -0.00101 0.00245 -0.00963 -0.00722 1.96588 A63 1.94504 0.00016 0.00078 -0.00078 -0.00005 1.94500 A64 1.85923 0.00086 -0.00126 0.00902 0.00775 1.86698 A65 1.90250 -0.00094 -0.00221 -0.00887 -0.01114 1.89136 A66 1.88668 0.00074 0.00027 0.00698 0.00725 1.89393 A67 1.89456 0.00031 -0.00007 0.00462 0.00453 1.89909 A68 1.94156 -0.00025 0.00003 -0.00223 -0.00222 1.93934 A69 1.93566 -0.00028 -0.00017 -0.00103 -0.00119 1.93447 A70 1.94330 -0.00082 -0.00054 -0.00513 -0.00568 1.93761 A71 1.87813 0.00030 0.00021 0.00208 0.00229 1.88042 A72 1.87903 0.00043 -0.00011 0.00154 0.00142 1.88044 A73 1.88341 0.00070 0.00063 0.00529 0.00592 1.88933 D1 -0.90491 0.00034 0.00102 -0.00089 0.00012 -0.90478 D2 1.12384 0.00003 -0.00082 -0.00336 -0.00418 1.11966 D3 -3.09635 0.00023 0.00106 -0.00065 0.00042 -3.09593 D4 1.19395 0.00016 0.00100 0.00195 0.00296 1.19690 D5 -3.06049 -0.00014 -0.00084 -0.00052 -0.00135 -3.06184 D6 -0.99750 0.00005 0.00105 0.00220 0.00325 -0.99425 D7 -3.10382 0.00029 0.00093 0.00605 0.00697 -3.09684 D8 -1.07507 -0.00001 -0.00090 0.00357 0.00267 -1.07240 D9 0.98792 0.00018 0.00098 0.00629 0.00727 0.99519 D10 0.82081 -0.00007 -0.00122 0.00389 0.00266 0.82347 D11 2.77405 0.00005 0.00028 0.00664 0.00692 2.78097 D12 -1.53414 0.00021 0.00053 0.00995 0.01048 -1.52366 D13 -1.27221 -0.00005 -0.00149 0.00080 -0.00069 -1.27291 D14 0.68103 0.00007 0.00001 0.00355 0.00357 0.68460 D15 2.65602 0.00023 0.00026 0.00686 0.00712 2.66315 D16 3.00575 -0.00031 -0.00146 -0.00501 -0.00647 2.99927 D17 -1.32420 -0.00019 0.00004 -0.00226 -0.00221 -1.32641 D18 0.65080 -0.00003 0.00029 0.00105 0.00134 0.65214 D19 0.96001 -0.00026 -0.00054 -0.00327 -0.00381 0.95620 D20 -1.18760 0.00059 -0.00051 0.00221 0.00169 -1.18591 D21 3.05267 -0.00000 0.00001 0.00004 0.00004 3.05272 D22 -1.10916 -0.00001 0.00033 0.00275 0.00308 -1.10608 D23 3.02642 0.00085 0.00036 0.00823 0.00858 3.03500 D24 0.98351 0.00025 0.00087 0.00606 0.00693 0.99044 D25 -3.14035 -0.00042 -0.00040 -0.00462 -0.00502 3.13781 D26 0.99522 0.00044 -0.00038 0.00087 0.00048 0.99570 D27 -1.04769 -0.00016 0.00014 -0.00131 -0.00117 -1.04885 D28 3.13604 -0.00007 -0.00019 0.02607 0.02587 -3.12128 D29 -1.05744 -0.00004 -0.00002 0.02652 0.02650 -1.03095 D30 1.04008 0.00011 0.00030 0.02909 0.02938 1.06946 D31 0.94983 0.00017 -0.00002 0.02768 0.02767 0.97750 D32 3.03954 0.00020 0.00015 0.02813 0.02829 3.06783 D33 -1.14613 0.00035 0.00047 0.03071 0.03118 -1.11495 D34 -1.06260 -0.00005 0.00093 0.02270 0.02363 -1.03897 D35 1.02711 -0.00002 0.00110 0.02315 0.02425 1.05136 D36 3.12463 0.00013 0.00142 0.02573 0.02714 -3.13142 D37 -1.00753 -0.00007 0.00054 0.00856 0.00912 -0.99841 D38 1.12180 0.00001 0.00124 0.01544 0.01669 1.13849 D39 3.12862 0.00022 0.00101 0.02223 0.02324 -3.13132 D40 1.07787 0.00068 -0.00060 0.01792 0.01730 1.09517 D41 -3.07599 0.00076 0.00010 0.02481 0.02488 -3.05111 D42 -1.06917 0.00097 -0.00013 0.03159 0.03143 -1.03774 D43 -3.08964 -0.00035 -0.00025 0.00115 0.00093 -3.08872 D44 -0.96031 -0.00027 0.00045 0.00803 0.00850 -0.95181 D45 1.04651 -0.00006 0.00022 0.01482 0.01505 1.06156 D46 -2.94584 0.00034 0.00296 0.02852 0.03145 -2.91438 D47 1.22377 0.00004 0.00253 0.02176 0.02435 1.24812 D48 -0.90225 0.00100 0.00241 0.03677 0.03915 -0.86310 D49 0.99027 -0.00003 -0.00092 -0.00907 -0.01000 0.98027 D50 -1.08450 0.00019 0.00037 -0.00634 -0.00598 -1.09048 D51 -3.07748 -0.00038 -0.00133 -0.01486 -0.01619 -3.09367 D52 -1.11231 0.00029 0.00009 -0.01185 -0.01176 -1.12407 D53 3.09611 0.00051 0.00138 -0.00912 -0.00775 3.08837 D54 1.10313 -0.00006 -0.00032 -0.01764 -0.01795 1.08518 D55 -3.13882 -0.00042 -0.00140 -0.02372 -0.02512 3.11925 D56 1.06960 -0.00020 -0.00012 -0.02100 -0.02111 1.04849 D57 -0.92338 -0.00077 -0.00181 -0.02951 -0.03132 -0.95469 D58 -0.85852 0.00018 0.00110 0.00107 0.00217 -0.85634 D59 -2.82259 0.00017 0.00073 -0.00090 -0.00016 -2.82275 D60 1.47852 -0.00004 -0.00063 -0.00502 -0.00565 1.47288 D61 1.22113 -0.00026 0.00089 -0.00459 -0.00370 1.21743 D62 -0.74293 -0.00026 0.00053 -0.00656 -0.00604 -0.74897 D63 -2.72501 -0.00047 -0.00084 -0.01068 -0.01152 -2.73653 D64 -3.06172 0.00029 0.00110 0.00497 0.00606 -3.05566 D65 1.25739 0.00028 0.00073 0.00300 0.00373 1.26112 D66 -0.72468 0.00007 -0.00064 -0.00112 -0.00176 -0.72644 D67 0.83514 0.00026 0.00116 0.09212 0.09329 0.92843 D68 2.98022 0.00022 0.00151 0.08735 0.08887 3.06908 D69 -1.25812 0.00009 0.00115 0.08723 0.08840 -1.16972 D70 -1.44715 0.00051 0.00303 0.09695 0.09996 -1.34718 D71 0.69793 0.00047 0.00337 0.09218 0.09554 0.79347 D72 2.74278 0.00035 0.00302 0.09206 0.09508 2.83786 D73 2.83708 0.00031 0.00106 0.09379 0.09485 2.93192 D74 -1.30103 0.00027 0.00141 0.08902 0.09043 -1.21061 D75 0.74382 0.00014 0.00105 0.08890 0.08996 0.83378 D76 1.03658 -0.00026 0.00062 0.01546 0.01608 1.05266 D77 3.11424 -0.00014 0.00088 0.01770 0.01858 3.13282 D78 -1.09840 0.00003 0.00122 0.02078 0.02200 -1.07640 D79 -1.13382 0.00008 0.00101 0.02287 0.02389 -1.10993 D80 0.94384 0.00020 0.00127 0.02511 0.02639 0.97023 D81 3.01438 0.00037 0.00161 0.02820 0.02981 3.04419 D82 3.13450 -0.00001 -0.00052 0.02050 0.01998 -3.12870 D83 -1.07102 0.00011 -0.00026 0.02274 0.02248 -1.04854 D84 0.99951 0.00028 0.00008 0.02583 0.02590 1.02542 D85 -1.23675 0.00032 -0.00030 -0.00458 -0.00488 -1.24164 D86 0.88401 0.00003 -0.00078 -0.00983 -0.01060 0.87341 D87 2.96693 0.00005 -0.00103 -0.00912 -0.01014 2.95679 D88 0.97886 -0.00006 0.00007 -0.01170 -0.01164 0.96723 D89 3.09963 -0.00034 -0.00041 -0.01695 -0.01735 3.08227 D90 -1.10064 -0.00032 -0.00065 -0.01624 -0.01689 -1.11753 D91 2.99510 0.00020 0.00144 -0.00692 -0.00548 2.98962 D92 -1.16732 -0.00009 0.00096 -0.01217 -0.01120 -1.17852 D93 0.91560 -0.00007 0.00071 -0.01146 -0.01074 0.90486 D94 1.05941 -0.00010 -0.00026 -0.02058 -0.02083 1.03858 D95 -3.13446 -0.00002 -0.00003 -0.01923 -0.01926 3.12946 D96 -1.04705 0.00001 0.00004 -0.01871 -0.01866 -1.06571 D97 -1.11699 0.00004 -0.00031 -0.02030 -0.02061 -1.13760 D98 0.97232 0.00012 -0.00009 -0.01895 -0.01904 0.95328 D99 3.05974 0.00015 -0.00002 -0.01843 -0.01845 3.04130 D100 -3.14017 -0.00033 -0.00160 -0.02347 -0.02507 3.11795 D101 -1.05086 -0.00026 -0.00137 -0.02212 -0.02350 -1.07435 D102 1.03656 -0.00023 -0.00130 -0.02160 -0.02290 1.01366 D103 -1.24359 0.00107 0.00009 0.02032 0.02037 -1.22322 D104 0.90640 -0.00080 -0.00044 0.00082 0.00041 0.90682 D105 2.96996 0.00018 -0.00085 0.01142 0.01060 2.98056 Item Value Threshold Converged? Maximum Force 0.002350 0.000450 NO RMS Force 0.000492 0.000300 NO Maximum Displacement 0.300804 0.001800 NO RMS Displacement 0.070312 0.001200 NO Predicted change in Energy=-4.233270D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036550 0.003980 -0.044510 2 6 0 -0.008058 -0.022646 1.499117 3 6 0 1.408410 0.016191 2.100939 4 6 0 2.182367 1.229975 1.563365 5 6 0 2.252412 1.207144 0.029768 6 6 0 0.878949 1.139875 -0.687533 7 1 0 1.108729 0.798636 -1.707382 8 6 0 0.115360 2.499206 -0.926006 9 6 0 -0.591168 3.075862 0.318984 10 1 0 0.106763 3.288708 1.135184 11 1 0 -1.085041 4.021091 0.061057 12 1 0 -1.364918 2.401516 0.699773 13 6 0 1.081387 3.572546 -1.469477 14 1 0 1.789736 3.915818 -0.708134 15 1 0 1.660000 3.199253 -2.323420 16 1 0 0.518702 4.450036 -1.809827 17 6 0 -0.963187 2.259208 -2.008462 18 1 0 -1.681362 1.487749 -1.710180 19 1 0 -1.530962 3.177603 -2.200155 20 1 0 -0.510546 1.943856 -2.956272 21 1 0 2.805832 0.303724 -0.256199 22 1 0 2.847448 2.050691 -0.332329 23 1 0 1.686340 2.138815 1.926269 24 1 0 3.196183 1.254702 1.982473 25 8 0 2.048058 -1.219024 1.778825 26 6 0 3.241288 -1.475885 2.488975 27 1 0 4.065320 -0.814429 2.185122 28 1 0 3.093927 -1.370152 3.575457 29 1 0 3.526622 -2.508909 2.270681 30 1 0 1.327789 0.088404 3.200445 31 1 0 -0.504181 0.886897 1.858729 32 6 0 -0.815572 -1.224551 2.006071 33 1 0 -0.865440 -1.233285 3.101741 34 1 0 -1.843192 -1.192638 1.625121 35 1 0 -0.360537 -2.166166 1.685619 36 1 0 0.461963 -0.952932 -0.371998 37 1 0 -0.991147 0.021411 -0.427231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544501 0.000000 3 C 2.546586 1.539507 0.000000 4 C 2.948366 2.524114 1.536642 0.000000 5 C 2.522531 2.963291 2.533862 1.535366 0.000000 6 C 1.553503 2.630527 3.052634 2.602607 1.550950 7 H 2.132179 3.493330 3.899403 3.469372 2.119571 8 C 2.647527 3.500884 4.123074 3.475692 2.673933 9 C 3.156361 3.366523 4.066358 3.556442 3.414922 10 H 3.490852 3.333271 3.651895 2.954632 3.187265 11 H 4.172085 4.424897 5.139810 4.552276 4.365531 12 H 2.875109 2.890775 3.917192 3.834258 3.867881 13 C 3.982070 4.787990 5.049999 3.987221 3.035484 14 H 4.337804 4.859581 4.821141 3.539438 2.845257 15 H 4.247210 5.270184 5.456203 4.388397 3.139578 16 H 4.807934 5.588512 5.978684 4.951263 4.111716 17 C 3.153195 4.292113 5.248121 4.869474 3.949847 18 H 2.815538 3.921840 5.122188 5.070597 4.310538 19 H 4.144368 5.123031 6.093755 5.634373 4.813438 20 H 3.541298 4.895928 5.742270 5.309287 4.134382 21 H 2.793489 3.332511 2.755279 2.134822 1.097369 22 H 3.488985 3.975782 3.482933 2.170153 1.093963 23 H 3.341152 2.779453 2.147857 1.097147 2.187502 24 H 3.956797 3.483161 2.178090 1.097307 2.169336 25 O 2.977659 2.395239 1.427817 2.462125 2.997875 26 C 4.344984 3.694587 2.395058 3.049548 3.771501 27 H 4.676755 4.205940 2.784993 2.848101 3.466835 28 H 4.933553 3.968535 2.633840 3.411761 4.463464 29 H 4.884191 4.389850 3.300267 4.035663 4.522649 30 H 3.493445 2.165949 1.104819 2.171064 3.487075 31 H 2.166623 1.096689 2.115372 2.724424 3.323621 32 C 2.537771 1.534163 2.548438 3.899785 4.385366 33 H 3.499044 2.183840 2.780861 4.209915 5.011359 34 H 2.784420 2.180017 3.501512 4.698723 5.007802 35 H 2.803669 2.180299 2.839779 4.244418 4.576960 36 H 1.097226 2.141827 2.819642 3.386814 2.834264 37 H 1.096787 2.163150 3.485620 3.936279 3.483602 6 7 8 9 10 6 C 0.000000 7 H 1.099698 0.000000 8 C 1.577249 2.118789 0.000000 9 C 2.631038 3.490210 1.543280 0.000000 10 H 2.921652 3.909549 2.207236 1.094803 0.000000 11 H 3.566377 4.280680 2.175176 1.097222 1.763670 12 H 2.924259 3.805594 2.200891 1.094729 1.772721 13 C 2.563261 2.784228 1.542929 2.498545 2.795481 14 H 2.921613 3.343515 2.204041 2.725657 2.573614 15 H 2.743576 2.538970 2.197441 3.473512 3.792425 16 H 3.513757 3.700182 2.179349 2.766225 3.192407 17 C 2.528087 2.552794 1.546794 2.494459 3.476661 18 H 2.778851 2.873933 2.205943 2.797880 3.812735 19 H 3.499719 3.587517 2.189533 2.690655 3.717389 20 H 2.779255 2.343781 2.195940 3.466300 4.350828 21 H 2.144313 2.287144 3.536583 4.422125 4.258057 22 H 2.197896 2.545890 2.831594 3.646816 3.346287 23 H 2.912340 3.915755 3.276177 2.940828 2.107874 24 H 3.537187 4.263858 4.415824 4.519717 3.794679 25 O 3.607512 4.136053 4.987651 5.248113 4.950005 26 C 4.744792 5.227874 6.102037 6.333638 5.861684 27 H 4.714278 5.147329 6.021750 6.348205 5.797264 28 H 5.420281 6.045910 6.641306 6.629598 6.048392 29 H 5.392108 5.710608 6.851038 7.207980 6.826211 30 H 4.052582 4.963787 4.930471 4.572758 3.999769 31 H 2.908693 3.914897 3.276907 2.677676 2.581757 32 C 3.964519 4.646069 4.830121 4.624951 4.688140 33 H 4.799311 5.581551 5.578190 5.136897 5.026028 34 H 4.266033 4.876944 4.896313 4.636124 4.911703 35 H 4.254184 4.739330 5.367752 5.422153 5.502455 36 H 2.157146 2.295549 3.513447 4.221104 4.515449 37 H 2.194534 2.579214 2.759094 3.169619 3.784413 11 12 13 14 15 11 H 0.000000 12 H 1.763324 0.000000 13 C 2.690193 3.472948 0.000000 14 H 2.977765 3.771891 1.095097 0.000000 15 H 3.727787 4.350427 1.096978 1.771848 0.000000 16 H 2.501238 3.747339 1.096558 1.764835 1.769406 17 C 2.720659 2.741564 2.489105 3.466092 2.804281 18 H 3.148127 2.596725 3.469453 4.352947 3.803947 19 H 2.454261 3.006570 2.741211 3.714583 3.193416 20 H 3.707994 3.782336 2.719824 3.772805 2.586077 21 H 5.390580 4.765477 3.889853 3.779408 3.737703 22 H 4.416073 4.351131 2.593862 2.176852 2.587213 23 H 3.834389 3.299013 3.735325 3.179389 4.380078 24 H 5.447350 4.874848 4.664839 4.037202 4.968084 25 O 6.342385 5.091274 5.868992 5.711244 6.041538 26 C 7.404637 6.281132 6.769134 6.434203 6.893224 27 H 7.376999 6.483521 6.442476 5.993701 6.497858 28 H 7.673348 6.509711 7.343837 6.927593 7.598181 29 H 8.294020 7.106842 7.546659 7.291587 7.561294 30 H 5.580639 4.342180 5.831649 5.489944 6.348294 31 H 3.659535 2.092396 4.561107 4.585326 5.246051 32 C 5.601112 3.893143 6.220131 6.370082 6.666558 33 H 6.074739 4.385284 6.912466 6.933858 7.446988 34 H 5.495821 3.742052 6.390358 6.688690 6.866734 35 H 6.437877 4.779581 6.705714 6.880717 6.995906 36 H 5.227012 3.967179 4.697669 5.057736 4.741728 37 H 4.030469 2.659838 4.241726 4.793603 4.552230 16 17 18 19 20 16 H 0.000000 17 C 2.652390 0.000000 18 H 3.691254 1.095398 0.000000 19 H 2.443883 1.096615 1.765872 0.000000 20 H 2.941874 1.096665 1.769629 1.770619 0.000000 21 H 4.983636 4.593457 4.863218 5.553911 4.580261 22 H 3.655532 4.168194 4.767127 4.891746 4.262935 23 H 4.545717 4.745166 4.998907 5.334557 5.357567 24 H 5.635654 5.851234 6.122127 6.598320 6.213370 25 O 6.881540 5.958963 5.779996 6.926182 6.242708 26 C 7.810807 7.201074 7.116777 8.149679 7.444568 27 H 7.500180 7.233206 7.314216 8.153855 7.414892 28 H 8.337125 7.798241 7.675216 8.685008 8.163231 29 H 8.609590 7.823323 7.677476 8.826322 7.965355 30 H 6.691882 6.090457 5.926837 6.847050 6.687850 31 H 5.215415 4.129055 3.805771 4.772437 4.929649 32 C 6.967231 5.317410 4.681527 6.130505 5.895481 33 H 7.638029 6.190415 5.587875 6.928850 6.849795 34 H 7.015495 5.088474 4.281926 5.816290 5.709877 35 H 7.534277 5.795978 5.160148 6.710068 6.201769 36 H 5.591299 3.876456 3.513047 4.937127 4.001952 37 H 4.878927 2.740221 2.067003 3.660083 3.212914 21 22 23 24 25 21 H 0.000000 22 H 1.749120 0.000000 23 H 3.063330 2.541103 0.000000 24 H 2.463409 2.472554 1.750554 0.000000 25 O 2.652227 3.973291 3.380482 2.734773 0.000000 26 C 3.300395 4.533388 3.974991 2.777531 1.412122 27 H 2.965911 4.003709 3.801078 2.253390 2.097170 28 H 4.191234 5.199395 4.124798 3.072118 2.084362 29 H 3.849099 5.294043 5.010648 3.789066 2.022839 30 H 3.765549 4.317456 2.440547 2.516863 2.061348 31 H 3.971045 4.169961 2.523934 3.720656 3.309866 32 C 4.535202 5.441787 4.192632 4.716081 2.872637 33 H 5.207341 6.030165 4.389120 4.892813 3.199810 34 H 5.233726 6.029337 4.862804 5.613597 3.894374 35 H 4.460595 5.669671 4.772890 4.943755 2.589806 36 H 2.662013 3.835865 4.042280 4.230028 2.685618 37 H 3.811299 4.343017 4.146239 4.986121 3.955013 26 27 28 29 30 26 C 0.000000 27 H 1.099490 0.000000 28 H 1.101516 1.784786 0.000000 29 H 1.093713 1.780107 1.785059 0.000000 30 H 2.571899 3.056151 2.321047 3.527798 0.000000 31 H 4.473084 4.886858 4.581244 5.286641 2.407053 32 C 4.093223 4.901363 4.215252 4.535884 2.782871 33 H 4.159273 5.032696 3.989953 4.648450 2.562588 34 H 5.165115 5.947030 5.311353 5.566348 3.765347 35 H 3.754332 4.654558 4.017268 3.945855 3.198160 36 H 4.022846 4.420659 4.762741 4.335545 3.820521 37 H 5.353472 5.752467 5.886067 5.838792 4.306040 31 32 33 34 35 31 H 0.000000 32 C 2.139366 0.000000 33 H 2.484101 1.096839 0.000000 34 H 2.484349 1.096424 1.771457 0.000000 35 H 3.061339 1.093794 1.769349 1.774735 0.000000 36 H 3.048697 2.713132 3.729271 3.059361 2.526308 37 H 2.492351 2.739381 3.747494 2.532201 3.106010 36 37 36 H 0.000000 37 H 1.750407 0.000000 Stoichiometry C12H24O Framework group C1[X(C12H24O)] Deg. of freedom 105 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 0.030091 1.001658 -0.822777 2 6 0 -0.936593 1.197039 0.365849 3 6 0 -1.775106 -0.068908 0.619532 4 6 0 -0.857087 -1.286087 0.811847 5 6 0 0.059890 -1.485581 -0.403349 6 6 0 0.935684 -0.259533 -0.771100 7 1 0 1.253685 -0.439806 -1.808265 8 6 0 2.300951 -0.083502 -0.001181 9 6 0 2.172289 0.470215 1.433586 10 1 0 1.570475 -0.177180 2.079569 11 1 0 3.166297 0.549762 1.891315 12 1 0 1.729941 1.471492 1.447909 13 6 0 3.057813 -1.426211 0.068982 14 1 0 2.577999 -2.136963 0.750045 15 1 0 3.129116 -1.901082 -0.917311 16 1 0 4.079622 -1.265590 0.433055 17 6 0 3.181621 0.900521 -0.806595 18 1 0 2.703513 1.878974 -0.924662 19 1 0 4.141061 1.064489 -0.301466 20 1 0 3.395686 0.511583 -1.809380 21 1 0 -0.585957 -1.686520 -1.267481 22 1 0 0.670933 -2.383181 -0.270328 23 1 0 -0.275322 -1.132964 1.729362 24 1 0 -1.452127 -2.192113 0.982521 25 8 0 -2.660652 -0.229168 -0.488975 26 6 0 -3.696679 -1.168680 -0.293901 27 1 0 -3.328778 -2.204383 -0.264796 28 1 0 -4.249761 -0.970493 0.637850 29 1 0 -4.382799 -1.067484 -1.139601 30 1 0 -2.382890 0.081373 1.529829 31 1 0 -0.352247 1.349681 1.281255 32 6 0 -1.815568 2.437909 0.162622 33 1 0 -2.488303 2.589610 1.015541 34 1 0 -1.199891 3.339136 0.058324 35 1 0 -2.432607 2.338814 -0.735058 36 1 0 -0.583023 0.934954 -1.730272 37 1 0 0.636755 1.908188 -0.937249 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3432625 0.5042846 0.4326974 Standard basis: 6-31G(d) (6D, 7F) There are 243 symmetry adapted cartesian basis functions of A symmetry. There are 243 symmetry adapted basis functions of A symmetry. 243 basis functions, 460 primitive gaussians, 243 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 919.2591233494 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 243 RedAO= T EigKep= 2.52D-03 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 Initial guess from the checkpoint file: "/scratch/webmo-13362/530571/Gau-31645.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999902 -0.013928 0.000001 -0.001411 Ang= -1.60 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -546.951935445 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0099 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 -0.000206004 0.000031730 0.000106887 2 6 0.000535967 -0.000685071 0.000453459 3 6 -0.000829675 0.000833540 0.000757016 4 6 -0.000325089 0.000351014 -0.000110881 5 6 -0.000146859 0.000411095 0.000068639 6 6 -0.000104230 0.000141289 0.000166955 7 1 -0.000052822 0.000273795 -0.000502605 8 6 -0.001061615 -0.000444703 0.000344040 9 6 -0.000176924 0.000152849 -0.000076208 10 1 -0.000015071 -0.000008199 -0.000114991 11 1 -0.000030251 0.000174343 -0.000052402 12 1 -0.000204944 0.000355720 -0.000262276 13 6 0.000439424 -0.000394733 -0.000081211 14 1 0.000119495 0.000105379 0.000146479 15 1 0.000123266 -0.000239682 -0.000195001 16 1 -0.000005935 0.000178004 -0.000038315 17 6 -0.000032780 -0.000186028 -0.000053487 18 1 -0.000187586 0.000557395 -0.000287349 19 1 0.000154928 0.000224253 -0.000029340 20 1 0.000205309 -0.000142176 -0.000214249 21 1 0.000090706 -0.000093194 0.000065132 22 1 -0.000047994 0.000549512 -0.000160114 23 1 0.000388248 -0.000202136 0.000024525 24 1 0.000086421 -0.000268482 -0.000063991 25 8 0.000903061 -0.001198278 -0.000843332 26 6 -0.001122791 0.000060977 -0.000318155 27 1 0.000488652 0.000032066 0.000194308 28 1 0.000113328 -0.000021096 0.000445548 29 1 -0.000061193 -0.000025352 -0.000140354 30 1 -0.000003590 0.000070423 0.000110495 31 1 0.000347072 -0.000074905 0.000279175 32 6 0.000047283 0.000002217 0.000091686 33 1 -0.000072326 0.000042294 0.000266996 34 1 -0.000124474 0.000027736 -0.000077556 35 1 0.000304294 -0.000126557 -0.000117754 36 1 0.000203666 -0.000163867 -0.000131637 37 1 0.000261033 -0.000301172 0.000349867 ------------------------------------------------------------------- Cartesian Forces: Max 0.001198278 RMS 0.000343201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002435666 RMS 0.000443804 Search for a local minimum. Step number 3 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.59D-04 DEPred=-4.23D-04 R= 6.12D-01 TightC=F SS= 1.41D+00 RLast= 3.27D-01 DXNew= 8.4853D-01 9.8232D-01 Trust test= 6.12D-01 RLast= 3.27D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00220 0.00230 0.00230 0.00236 0.00292 Eigenvalues --- 0.00423 0.00508 0.00519 0.01182 0.01462 Eigenvalues --- 0.01692 0.02140 0.03214 0.03360 0.03589 Eigenvalues --- 0.03828 0.04141 0.04381 0.04515 0.04644 Eigenvalues --- 0.04758 0.04894 0.05059 0.05190 0.05251 Eigenvalues --- 0.05295 0.05380 0.05428 0.05434 0.05451 Eigenvalues --- 0.05482 0.05486 0.05522 0.05768 0.06167 Eigenvalues --- 0.06652 0.07615 0.08074 0.08738 0.08755 Eigenvalues --- 0.09001 0.09733 0.09787 0.10526 0.12926 Eigenvalues --- 0.14054 0.14324 0.14736 0.15038 0.15977 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16284 0.16367 0.17426 Eigenvalues --- 0.18482 0.21132 0.25009 0.25194 0.26548 Eigenvalues --- 0.26985 0.27307 0.27497 0.27960 0.28128 Eigenvalues --- 0.28346 0.28468 0.28556 0.28998 0.31254 Eigenvalues --- 0.31674 0.31896 0.31978 0.32040 0.32053 Eigenvalues --- 0.32082 0.32115 0.32132 0.32148 0.32165 Eigenvalues --- 0.32172 0.32176 0.32179 0.32184 0.32195 Eigenvalues --- 0.32218 0.32242 0.32261 0.32292 0.32324 Eigenvalues --- 0.32433 0.32568 0.33578 0.41921 0.42774 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.34001599D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.05652 -0.05652 Iteration 1 RMS(Cart)= 0.04486083 RMS(Int)= 0.00071679 Iteration 2 RMS(Cart)= 0.00110900 RMS(Int)= 0.00003727 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00003727 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91868 0.00075 0.00006 0.00289 0.00295 2.92164 R2 2.93570 0.00093 0.00029 0.00794 0.00819 2.94388 R3 2.07346 0.00026 -0.00013 -0.00309 -0.00322 2.07023 R4 2.07263 -0.00037 -0.00010 -0.00408 -0.00419 2.06844 R5 2.90925 -0.00082 0.00024 -0.00109 -0.00080 2.90845 R6 2.07244 -0.00013 -0.00001 -0.00256 -0.00258 2.06986 R7 2.89915 0.00002 -0.00008 -0.00149 -0.00157 2.89758 R8 2.90383 0.00035 -0.00008 -0.00134 -0.00138 2.90246 R9 2.69818 0.00129 0.00028 0.00620 0.00648 2.70466 R10 2.08781 0.00011 -0.00014 -0.00307 -0.00321 2.08459 R11 2.90142 0.00017 -0.00003 0.00061 0.00058 2.90200 R12 2.07331 -0.00033 -0.00011 -0.00396 -0.00407 2.06924 R13 2.07361 0.00005 -0.00010 -0.00311 -0.00321 2.07040 R14 2.93087 0.00041 0.00026 0.00595 0.00616 2.93703 R15 2.07373 0.00011 -0.00018 -0.00411 -0.00430 2.06943 R16 2.06729 0.00045 -0.00012 -0.00262 -0.00274 2.06455 R17 2.07813 0.00037 -0.00034 -0.00521 -0.00555 2.07257 R18 2.98057 0.00075 0.00055 0.01008 0.01062 2.99119 R19 2.91638 0.00004 -0.00007 -0.00057 -0.00065 2.91573 R20 2.91571 0.00024 -0.00000 0.00023 0.00022 2.91594 R21 2.92302 0.00024 0.00013 0.00148 0.00161 2.92463 R22 2.06888 -0.00010 -0.00006 -0.00288 -0.00295 2.06593 R23 2.07345 0.00018 -0.00010 -0.00267 -0.00276 2.07068 R24 2.06874 -0.00017 -0.00010 -0.00372 -0.00383 2.06491 R25 2.06943 0.00021 -0.00014 -0.00336 -0.00350 2.06593 R26 2.07299 0.00030 -0.00007 -0.00212 -0.00219 2.07080 R27 2.07220 0.00016 -0.00005 -0.00224 -0.00228 2.06991 R28 2.07000 -0.00035 -0.00017 -0.00489 -0.00506 2.06494 R29 2.07230 0.00011 -0.00004 -0.00228 -0.00232 2.06998 R30 2.07240 0.00031 -0.00012 -0.00268 -0.00280 2.06959 R31 2.66852 -0.00041 -0.00024 -0.00409 -0.00433 2.66419 R32 2.07774 0.00033 0.00009 0.00002 0.00011 2.07784 R33 2.08156 0.00042 0.00003 -0.00026 -0.00023 2.08134 R34 2.06682 0.00004 -0.00006 -0.00318 -0.00323 2.06358 R35 2.07273 0.00027 -0.00007 -0.00227 -0.00234 2.07039 R36 2.07194 0.00015 -0.00010 -0.00297 -0.00307 2.06887 R37 2.06697 0.00027 -0.00014 -0.00330 -0.00344 2.06353 A1 2.02857 0.00054 -0.00006 0.00739 0.00718 2.03574 A2 1.86969 -0.00038 0.00013 -0.00328 -0.00311 1.86658 A3 1.89860 -0.00012 -0.00030 -0.00410 -0.00436 1.89423 A4 1.87957 -0.00021 0.00008 -0.00483 -0.00472 1.87486 A5 1.93055 0.00004 -0.00006 0.00251 0.00252 1.93307 A6 1.84731 0.00006 0.00026 0.00170 0.00193 1.84925 A7 1.94302 0.00002 -0.00009 -0.00114 -0.00128 1.94174 A8 1.90338 0.00008 -0.00028 -0.00049 -0.00077 1.90261 A9 1.93795 0.00012 -0.00003 -0.00039 -0.00041 1.93754 A10 1.84120 0.00001 -0.00002 -0.00355 -0.00358 1.83762 A11 1.95506 -0.00030 0.00006 -0.00130 -0.00121 1.95385 A12 1.87892 0.00007 0.00037 0.00707 0.00743 1.88635 A13 1.92472 0.00026 0.00039 0.00315 0.00349 1.92821 A14 1.87777 -0.00064 0.00053 0.00220 0.00276 1.88053 A15 1.90027 0.00002 0.00025 0.00290 0.00316 1.90343 A16 1.95928 0.00015 -0.00072 -0.00705 -0.00776 1.95151 A17 1.91058 0.00004 -0.00014 0.00003 -0.00012 1.91045 A18 1.88994 0.00015 -0.00027 -0.00101 -0.00132 1.88862 A19 1.93978 -0.00048 0.00007 0.00079 0.00076 1.94054 A20 1.88693 0.00038 -0.00017 -0.00206 -0.00226 1.88467 A21 1.92786 -0.00011 -0.00050 -0.00833 -0.00881 1.91905 A22 1.94264 0.00018 0.00040 0.00900 0.00943 1.95207 A23 1.91738 0.00014 -0.00039 -0.00728 -0.00770 1.90969 A24 1.84700 -0.00008 0.00062 0.00820 0.00882 1.85582 A25 2.00667 0.00105 0.00015 0.01183 0.01182 2.01849 A26 1.87082 -0.00077 -0.00028 -0.00803 -0.00823 1.86259 A27 1.92193 0.00011 -0.00006 -0.00049 -0.00048 1.92145 A28 1.86541 -0.00005 -0.00010 -0.00589 -0.00594 1.85948 A29 1.94126 -0.00066 -0.00031 -0.00680 -0.00704 1.93421 A30 1.84860 0.00024 0.00064 0.00906 0.00966 1.85826 A31 1.89704 -0.00121 0.00003 0.00480 0.00458 1.90162 A32 1.84448 0.00002 0.00003 -0.00314 -0.00302 1.84146 A33 2.01553 0.00244 -0.00019 0.01359 0.01350 2.02903 A34 1.83106 0.00053 0.00019 -0.00462 -0.00443 1.82663 A35 2.05022 -0.00078 -0.00020 -0.00313 -0.00338 2.04684 A36 1.80120 -0.00106 0.00023 -0.01093 -0.01076 1.79044 A37 2.00611 0.00111 -0.00020 0.00896 0.00870 2.01481 A38 1.92803 -0.00142 -0.00029 -0.01677 -0.01704 1.91099 A39 1.88563 0.00055 0.00014 0.00509 0.00512 1.89075 A40 1.88689 0.00027 0.00010 0.00099 0.00112 1.88801 A41 1.87895 -0.00059 0.00024 0.00515 0.00533 1.88428 A42 1.87340 0.00004 0.00004 -0.00367 -0.00362 1.86978 A43 1.96299 -0.00005 -0.00012 -0.00071 -0.00083 1.96216 A44 1.91593 -0.00011 -0.00032 -0.00660 -0.00693 1.90901 A45 1.95413 0.00016 -0.00017 -0.00098 -0.00116 1.95297 A46 1.86995 0.00002 0.00035 0.00459 0.00494 1.87489 A47 1.88706 0.00011 -0.00009 -0.00019 -0.00028 1.88678 A48 1.86951 -0.00014 0.00041 0.00447 0.00488 1.87439 A49 1.95861 0.00003 -0.00011 -0.00078 -0.00089 1.95771 A50 1.94735 -0.00023 -0.00018 -0.00311 -0.00329 1.94405 A51 1.92274 0.00016 -0.00012 -0.00208 -0.00220 1.92055 A52 1.88251 0.00007 -0.00009 -0.00190 -0.00200 1.88051 A53 1.87220 -0.00008 0.00036 0.00536 0.00571 1.87791 A54 1.87691 0.00005 0.00017 0.00301 0.00318 1.88008 A55 1.95613 0.00070 -0.00017 0.00193 0.00176 1.95790 A56 1.93201 -0.00039 -0.00003 -0.00410 -0.00414 1.92787 A57 1.94082 -0.00017 -0.00025 -0.00435 -0.00460 1.93622 A58 1.87335 -0.00018 0.00018 0.00194 0.00212 1.87547 A59 1.87909 -0.00009 0.00013 0.00260 0.00273 1.88182 A60 1.87910 0.00012 0.00017 0.00239 0.00254 1.88164 A61 2.00695 0.00030 -0.00012 0.00058 0.00046 2.00741 A62 1.96588 0.00062 -0.00041 0.00065 0.00023 1.96611 A63 1.94500 0.00020 -0.00000 0.00187 0.00186 1.94685 A64 1.86698 -0.00038 0.00044 0.00205 0.00248 1.86946 A65 1.89136 -0.00027 -0.00063 -0.01115 -0.01179 1.87957 A66 1.89393 -0.00016 0.00041 0.00449 0.00489 1.89881 A67 1.89909 -0.00004 0.00026 0.00259 0.00284 1.90193 A68 1.93934 0.00005 -0.00013 -0.00126 -0.00140 1.93795 A69 1.93447 0.00000 -0.00007 -0.00097 -0.00104 1.93343 A70 1.93761 -0.00030 -0.00032 -0.00614 -0.00647 1.93114 A71 1.88042 -0.00000 0.00013 0.00200 0.00213 1.88254 A72 1.88044 0.00011 0.00008 0.00134 0.00141 1.88185 A73 1.88933 0.00015 0.00033 0.00550 0.00584 1.89516 D1 -0.90478 -0.00002 0.00001 0.01106 0.01112 -0.89366 D2 1.11966 0.00005 -0.00024 0.00578 0.00557 1.12523 D3 -3.09593 0.00026 0.00002 0.01392 0.01397 -3.08196 D4 1.19690 -0.00022 0.00017 0.00715 0.00732 1.20422 D5 -3.06184 -0.00015 -0.00008 0.00187 0.00177 -3.06007 D6 -0.99425 0.00006 0.00018 0.01001 0.01017 -0.98408 D7 -3.09684 -0.00040 0.00039 0.00544 0.00588 -3.09096 D8 -1.07240 -0.00033 0.00015 0.00016 0.00033 -1.07207 D9 0.99519 -0.00012 0.00041 0.00831 0.00873 1.00392 D10 0.82347 -0.00049 0.00015 -0.03175 -0.03157 0.79189 D11 2.78097 -0.00040 0.00039 -0.03642 -0.03608 2.74489 D12 -1.52366 -0.00044 0.00059 -0.04482 -0.04429 -1.56796 D13 -1.27291 -0.00020 -0.00004 -0.02870 -0.02867 -1.30157 D14 0.68460 -0.00012 0.00020 -0.03337 -0.03317 0.65143 D15 2.66315 -0.00016 0.00040 -0.04176 -0.04139 2.62176 D16 2.99927 -0.00018 -0.00037 -0.02932 -0.02963 2.96964 D17 -1.32641 -0.00009 -0.00013 -0.03399 -0.03413 -1.36054 D18 0.65214 -0.00013 0.00008 -0.04238 -0.04235 0.60979 D19 0.95620 -0.00008 -0.00022 0.00711 0.00690 0.96309 D20 -1.18591 -0.00002 0.00010 0.01244 0.01253 -1.17338 D21 3.05272 0.00014 0.00000 0.01089 0.01088 3.06360 D22 -1.10608 -0.00019 0.00017 0.01040 0.01059 -1.09549 D23 3.03500 -0.00013 0.00049 0.01573 0.01622 3.05122 D24 0.99044 0.00003 0.00039 0.01418 0.01457 1.00501 D25 3.13781 -0.00013 -0.00028 0.00473 0.00446 -3.14091 D26 0.99570 -0.00006 0.00003 0.01006 0.01009 1.00580 D27 -1.04885 0.00010 -0.00007 0.00851 0.00844 -1.04041 D28 -3.12128 -0.00009 0.00146 0.02233 0.02378 -3.09750 D29 -1.03095 -0.00006 0.00150 0.02337 0.02485 -1.00610 D30 1.06946 -0.00007 0.00166 0.02557 0.02721 1.09667 D31 0.97750 0.00001 0.00156 0.02511 0.02669 1.00418 D32 3.06783 0.00004 0.00160 0.02615 0.02776 3.09558 D33 -1.11495 0.00003 0.00176 0.02835 0.03012 -1.08483 D34 -1.03897 0.00013 0.00134 0.02588 0.02722 -1.01175 D35 1.05136 0.00016 0.00137 0.02692 0.02829 1.07965 D36 -3.13142 0.00014 0.00153 0.02912 0.03065 -3.10076 D37 -0.99841 0.00018 0.00052 -0.00206 -0.00153 -0.99994 D38 1.13849 0.00035 0.00094 0.00827 0.00920 1.14769 D39 -3.13132 0.00041 0.00131 0.01242 0.01372 -3.11760 D40 1.09517 -0.00035 0.00098 -0.00178 -0.00079 1.09438 D41 -3.05111 -0.00018 0.00141 0.00855 0.00993 -3.04118 D42 -1.03774 -0.00012 0.00178 0.01270 0.01446 -1.02328 D43 -3.08872 -0.00003 0.00005 -0.00760 -0.00752 -3.09624 D44 -0.95181 0.00013 0.00048 0.00273 0.00321 -0.94860 D45 1.06156 0.00019 0.00085 0.00688 0.00773 1.06929 D46 -2.91438 0.00060 0.00178 0.05183 0.05359 -2.86080 D47 1.24812 0.00061 0.00138 0.05081 0.05222 1.30034 D48 -0.86310 0.00036 0.00221 0.05590 0.05810 -0.80500 D49 0.98027 0.00029 -0.00056 -0.02023 -0.02088 0.95939 D50 -1.09048 0.00025 -0.00034 -0.01439 -0.01474 -1.10522 D51 -3.09367 0.00032 -0.00092 -0.02044 -0.02140 -3.11507 D52 -1.12407 0.00001 -0.00066 -0.02427 -0.02498 -1.14905 D53 3.08837 -0.00002 -0.00044 -0.01842 -0.01884 3.06952 D54 1.08518 0.00005 -0.00101 -0.02448 -0.02550 1.05967 D55 3.11925 -0.00008 -0.00142 -0.03527 -0.03673 3.08252 D56 1.04849 -0.00012 -0.00119 -0.02942 -0.03059 1.01791 D57 -0.95469 -0.00004 -0.00177 -0.03548 -0.03725 -0.99195 D58 -0.85634 0.00000 0.00012 0.03549 0.03562 -0.82073 D59 -2.82275 0.00024 -0.00001 0.03921 0.03922 -2.78353 D60 1.47288 0.00160 -0.00032 0.05758 0.05725 1.53013 D61 1.21743 -0.00036 -0.00021 0.02841 0.02818 1.24561 D62 -0.74897 -0.00012 -0.00034 0.03213 0.03178 -0.71719 D63 -2.73653 0.00124 -0.00065 0.05051 0.04981 -2.68672 D64 -3.05566 -0.00044 0.00034 0.03231 0.03268 -3.02298 D65 1.26112 -0.00020 0.00021 0.03603 0.03628 1.29740 D66 -0.72644 0.00116 -0.00010 0.05441 0.05431 -0.67213 D67 0.92843 -0.00035 0.00527 0.00469 0.00995 0.93838 D68 3.06908 -0.00030 0.00502 -0.00063 0.00435 3.07343 D69 -1.16972 -0.00071 0.00500 -0.01140 -0.00646 -1.17618 D70 -1.34718 -0.00029 0.00565 -0.01421 -0.00847 -1.35565 D71 0.79347 -0.00023 0.00540 -0.01954 -0.01407 0.77940 D72 2.83786 -0.00065 0.00537 -0.03031 -0.02489 2.81297 D73 2.93192 0.00017 0.00536 0.00048 0.00584 2.93776 D74 -1.21061 0.00022 0.00511 -0.00484 0.00023 -1.21037 D75 0.83378 -0.00019 0.00508 -0.01561 -0.01058 0.82320 D76 1.05266 -0.00062 0.00091 -0.02303 -0.02213 1.03053 D77 3.13282 -0.00069 0.00105 -0.02216 -0.02112 3.11171 D78 -1.07640 -0.00084 0.00124 -0.02153 -0.02030 -1.09670 D79 -1.10993 0.00025 0.00135 -0.00816 -0.00681 -1.11674 D80 0.97023 0.00017 0.00149 -0.00729 -0.00579 0.96444 D81 3.04419 0.00003 0.00168 -0.00666 -0.00497 3.03922 D82 -3.12870 0.00037 0.00113 -0.00704 -0.00590 -3.13460 D83 -1.04854 0.00029 0.00127 -0.00616 -0.00489 -1.05343 D84 1.02542 0.00014 0.00146 -0.00554 -0.00407 1.02135 D85 -1.24164 -0.00022 -0.00028 -0.00795 -0.00822 -1.24986 D86 0.87341 -0.00027 -0.00060 -0.01319 -0.01377 0.85963 D87 2.95679 -0.00025 -0.00057 -0.01280 -0.01336 2.94343 D88 0.96723 0.00040 -0.00066 -0.00737 -0.00801 0.95922 D89 3.08227 0.00035 -0.00098 -0.01260 -0.01356 3.06871 D90 -1.11753 0.00037 -0.00095 -0.01221 -0.01315 -1.13068 D91 2.98962 -0.00013 -0.00031 -0.00274 -0.00308 2.98654 D92 -1.17852 -0.00018 -0.00063 -0.00798 -0.00864 -1.18716 D93 0.90486 -0.00016 -0.00061 -0.00759 -0.00822 0.89664 D94 1.03858 0.00111 -0.00118 0.03399 0.03282 1.07140 D95 3.12946 0.00109 -0.00109 0.03493 0.03385 -3.11987 D96 -1.06571 0.00087 -0.00105 0.03238 0.03134 -1.03438 D97 -1.13760 -0.00021 -0.00116 0.01679 0.01563 -1.12197 D98 0.95328 -0.00023 -0.00108 0.01774 0.01666 0.96994 D99 3.04130 -0.00045 -0.00104 0.01518 0.01414 3.05544 D100 3.11795 -0.00025 -0.00142 0.01491 0.01348 3.13143 D101 -1.07435 -0.00027 -0.00133 0.01585 0.01451 -1.05984 D102 1.01366 -0.00049 -0.00129 0.01329 0.01200 1.02565 D103 -1.22322 -0.00004 0.00115 0.01721 0.01836 -1.20486 D104 0.90682 0.00021 0.00002 0.00452 0.00454 0.91136 D105 2.98056 0.00004 0.00060 0.00999 0.01059 2.99115 Item Value Threshold Converged? Maximum Force 0.002436 0.000450 NO RMS Force 0.000444 0.000300 NO Maximum Displacement 0.188173 0.001800 NO RMS Displacement 0.044917 0.001200 NO Predicted change in Energy=-3.383015D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019260 0.014929 -0.013684 2 6 0 -0.000264 -0.036994 1.531384 3 6 0 1.425870 0.000026 2.108923 4 6 0 2.184569 1.229924 1.588578 5 6 0 2.233071 1.243682 0.053735 6 6 0 0.857137 1.156115 -0.663692 7 1 0 1.093671 0.806226 -1.675872 8 6 0 0.094376 2.515647 -0.938198 9 6 0 -0.624794 3.129977 0.280837 10 1 0 0.060482 3.343025 1.105574 11 1 0 -1.090949 4.077557 -0.011530 12 1 0 -1.417195 2.478597 0.657410 13 6 0 1.087102 3.560947 -1.488506 14 1 0 1.780934 3.914842 -0.721346 15 1 0 1.681442 3.152101 -2.313386 16 1 0 0.542524 4.431613 -1.869511 17 6 0 -0.962986 2.266568 -2.040538 18 1 0 -1.707113 1.525568 -1.738487 19 1 0 -1.498154 3.193331 -2.274155 20 1 0 -0.490852 1.910875 -2.962490 21 1 0 2.800701 0.358307 -0.251458 22 1 0 2.799007 2.110233 -0.296109 23 1 0 1.694609 2.123679 1.988772 24 1 0 3.205813 1.234700 1.985314 25 8 0 2.076812 -1.220777 1.742348 26 6 0 3.246876 -1.514865 2.471788 27 1 0 4.074018 -0.828440 2.240144 28 1 0 3.068610 -1.469728 3.557724 29 1 0 3.546405 -2.530022 2.203073 30 1 0 1.367727 0.042641 3.209683 31 1 0 -0.489743 0.865690 1.912579 32 6 0 -0.789387 -1.253162 2.030716 33 1 0 -0.841397 -1.265960 3.125009 34 1 0 -1.814222 -1.235791 1.646008 35 1 0 -0.312160 -2.180782 1.707938 36 1 0 0.437036 -0.936776 -0.359928 37 1 0 -1.014015 0.038774 -0.374048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546063 0.000000 3 C 2.546416 1.539085 0.000000 4 C 2.954999 2.526232 1.535914 0.000000 5 C 2.532851 2.968394 2.534176 1.535671 0.000000 6 C 1.557836 2.641402 3.057351 2.615386 1.554208 7 H 2.131520 3.492020 3.883940 3.467883 2.116870 8 C 2.667200 3.552994 4.169672 3.522298 2.678775 9 C 3.194537 3.461734 4.164578 3.634955 3.431774 10 H 3.511504 3.407277 3.747884 3.034836 3.199023 11 H 4.211593 4.527660 5.239939 4.625838 4.368549 12 H 2.929750 3.016575 4.041439 3.924151 3.900498 13 C 3.986180 4.821543 5.073107 4.013296 3.010227 14 H 4.337465 4.885127 4.843787 3.564751 2.817850 15 H 4.230050 5.270742 5.436700 4.378724 3.090246 16 H 4.819232 5.641733 6.020565 4.990541 4.088977 17 C 3.184780 4.357965 5.297346 4.914491 3.955636 18 H 2.870077 4.005869 5.190898 5.128543 4.337806 19 H 4.185034 5.211602 6.161045 5.686661 4.810638 20 H 3.542638 4.922375 5.748426 5.322949 4.118557 21 H 2.812625 3.343679 2.754981 2.127221 1.095096 22 H 3.492428 3.973189 3.481760 2.168991 1.092514 23 H 3.356107 2.783938 2.143959 1.094995 2.192876 24 H 3.954486 3.478821 2.169769 1.095611 2.162708 25 O 2.973910 2.400020 1.431245 2.457884 2.991553 26 C 4.351476 3.689496 2.396378 3.072853 3.805833 27 H 4.715090 4.210523 2.777816 2.869045 3.530320 28 H 4.925210 3.946742 2.637764 3.456471 4.509840 29 H 4.881756 4.386937 3.302526 4.045911 4.537107 30 H 3.494171 2.166664 1.103119 2.169068 3.485876 31 H 2.166418 1.095325 2.111279 2.718379 3.318417 32 C 2.538018 1.533333 2.546362 3.899437 4.390664 33 H 3.497542 2.181170 2.788485 4.212662 5.018304 34 H 2.771378 2.177314 3.498533 4.698232 5.006366 35 H 2.809799 2.173540 2.817350 4.228572 4.576193 36 H 1.095520 2.139603 2.819684 3.397814 2.855040 37 H 1.094572 2.159653 3.481334 3.937217 3.489751 6 7 8 9 10 6 C 0.000000 7 H 1.096759 0.000000 8 C 1.582871 2.113025 0.000000 9 C 2.642798 3.490222 1.542937 0.000000 10 H 2.923617 3.903752 2.205155 1.093245 0.000000 11 H 3.571439 4.271324 2.168703 1.095759 1.764441 12 H 2.943952 3.813854 2.198223 1.092704 1.769638 13 C 2.552727 2.761094 1.543047 2.499379 2.798337 14 H 2.909863 3.323695 2.202102 2.721748 2.573824 15 H 2.717522 2.501006 2.194310 3.471197 3.788569 16 H 3.504549 3.672151 2.176949 2.771441 3.204453 17 C 2.538042 2.548611 1.547647 2.499726 3.479119 18 H 2.804827 2.892363 2.205920 2.797001 3.810017 19 H 3.505885 3.574041 2.186364 2.700880 3.724825 20 H 2.769695 2.320851 2.192259 3.467466 4.347893 21 H 2.140999 2.267937 3.528444 4.438412 4.273041 22 H 2.194611 2.551931 2.809211 3.618723 3.314213 23 H 2.945014 3.940359 3.358800 3.051115 2.221984 24 H 3.541142 4.248414 4.457441 4.601180 3.887426 25 O 3.595310 4.093842 5.007618 5.325762 5.029847 26 C 4.761956 5.217935 6.149088 6.431535 5.968144 27 H 4.766450 5.185536 6.092809 6.448781 5.898885 28 H 5.441142 6.039112 6.703924 6.748074 6.182594 29 H 5.388703 5.673859 6.873344 7.288997 6.917286 30 H 4.062458 4.952456 4.994206 4.698928 4.126585 31 H 2.921575 3.922718 3.345217 2.794246 2.662929 32 C 3.971837 4.639588 4.878463 4.722400 4.764777 33 H 4.806841 5.575563 5.629020 5.240275 5.112166 34 H 4.265219 4.864213 4.939044 4.726348 4.977163 35 H 4.257554 4.727446 5.405899 5.508041 5.569035 36 H 2.156142 2.280555 3.517248 4.251651 4.539404 37 H 2.198534 2.593466 2.771586 3.183693 3.776493 11 12 13 14 15 11 H 0.000000 12 H 1.763686 0.000000 13 C 2.681837 3.471014 0.000000 14 H 2.962774 3.767201 1.093243 0.000000 15 H 3.720372 4.345203 1.095821 1.768125 0.000000 16 H 2.499137 3.747012 1.095349 1.766068 1.769552 17 C 2.722670 2.744118 2.486567 3.462106 2.802073 18 H 3.142401 2.594733 3.465962 4.348526 3.802423 19 H 2.463157 3.018521 2.726891 3.699218 3.180105 20 H 3.709824 3.779431 2.717592 3.768239 2.584732 21 H 5.388444 4.807527 3.837135 3.729565 3.648228 22 H 4.368422 4.338347 2.541063 2.115162 2.530582 23 H 3.946920 3.403207 3.811334 3.249686 4.423391 24 H 5.525521 4.968180 4.686980 4.066872 4.947621 25 O 6.417409 5.202937 5.855154 5.703676 5.977237 26 C 7.500585 6.402599 6.790613 6.467365 6.865060 27 H 7.470993 6.602649 6.487774 6.043789 6.504134 28 H 7.798326 6.642556 7.395844 6.997296 7.599702 29 H 8.370760 7.218911 7.534974 7.294202 7.494199 30 H 5.718553 4.494861 5.876241 5.533324 6.345979 31 H 3.792061 2.244345 4.617166 4.625025 5.272617 32 C 5.716491 4.025685 6.251542 6.394424 6.662023 33 H 6.201074 4.521316 6.950011 6.965039 7.447155 34 H 5.612685 3.864148 6.422738 6.712566 6.866591 35 H 6.536810 4.902502 6.718827 6.887605 6.970304 36 H 5.253537 4.017203 4.682497 5.047265 4.699304 37 H 4.055749 2.679402 4.249989 4.791269 4.551848 16 17 18 19 20 16 H 0.000000 17 C 2.642580 0.000000 18 H 3.677381 1.092722 0.000000 19 H 2.421042 1.095385 1.764096 0.000000 20 H 2.935403 1.095182 1.768031 1.770072 0.000000 21 H 4.930444 4.583406 4.888163 5.532523 4.538114 22 H 3.599461 4.149707 4.767327 4.852974 4.239399 23 H 4.641143 4.828931 5.081526 5.432351 5.416320 24 H 5.672128 5.886521 6.171559 6.641281 6.213156 25 O 6.881067 5.975967 5.828955 6.956797 6.207709 26 C 7.843533 7.237629 7.177232 8.197950 7.432206 27 H 7.551747 7.298954 7.402185 8.222082 7.443741 28 H 8.406059 7.845650 7.734933 8.752729 8.161583 29 H 8.606603 7.832632 7.719013 8.845898 7.918589 30 H 6.763302 6.159781 6.011498 6.943529 6.711210 31 H 5.299583 4.220610 3.904832 4.895257 4.985851 32 C 7.021568 5.384584 4.771840 6.229410 5.918814 33 H 7.702130 6.259107 5.674124 7.033318 6.875522 34 H 7.073373 5.155750 4.369370 5.923234 5.735074 35 H 7.566531 5.852655 5.249835 6.792991 6.211802 36 H 5.577595 3.878908 3.544141 4.946413 3.967798 37 H 4.894513 2.782599 2.133690 3.714299 3.237050 21 22 23 24 25 21 H 0.000000 22 H 1.752495 0.000000 23 H 3.059184 2.537825 0.000000 24 H 2.436253 2.477284 1.753292 0.000000 25 O 2.644387 3.971461 3.375232 2.713493 0.000000 26 C 3.335254 4.582923 3.985203 2.792571 1.409829 27 H 3.039373 4.085833 3.799972 2.252835 2.095366 28 H 4.233598 5.266957 4.154765 3.131331 2.083561 29 H 3.863062 5.323202 5.013183 3.786364 2.021409 30 H 3.759329 4.314404 2.434789 2.509711 2.062062 31 H 3.970832 4.152477 2.521851 3.714646 3.312028 32 C 4.549052 5.440874 4.192261 4.706712 2.880851 33 H 5.225289 6.029533 4.383151 4.892046 3.229510 34 H 5.238229 6.020763 4.869849 5.605284 3.892256 35 H 4.469464 5.666425 4.757560 4.911069 2.574875 36 H 2.697391 3.855806 4.057619 4.228664 2.681248 37 H 3.830037 4.340063 4.155285 4.980339 3.952065 26 27 28 29 30 26 C 0.000000 27 H 1.099547 0.000000 28 H 1.101395 1.777108 0.000000 29 H 1.092002 1.781890 1.785381 0.000000 30 H 2.549807 3.003797 2.302476 3.518308 0.000000 31 H 4.465655 4.879066 4.563174 5.282588 2.410412 32 C 4.068716 4.886405 4.154852 4.523182 2.778887 33 H 4.147604 5.013553 3.939152 4.658393 2.569014 34 H 5.135612 5.932142 5.248946 5.542714 3.768856 35 H 3.700493 4.620674 3.918790 3.905849 3.165576 36 H 4.030882 4.472108 4.749444 4.333081 3.816749 37 H 5.354229 5.785684 5.865342 5.834184 4.303004 31 32 33 34 35 31 H 0.000000 32 C 2.143193 0.000000 33 H 2.477414 1.095603 0.000000 34 H 2.498306 1.094801 1.770520 0.000000 35 H 3.058498 1.091975 1.767790 1.775678 0.000000 36 H 3.045011 2.705438 3.726599 3.030075 2.526839 37 H 2.487431 2.739060 3.738386 2.519024 3.123091 36 37 36 H 0.000000 37 H 1.748555 0.000000 Stoichiometry C12H24O Framework group C1[X(C12H24O)] Deg. of freedom 105 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 0.021193 1.015379 -0.791844 2 6 0 -0.969241 1.199189 0.381001 3 6 0 -1.796774 -0.076741 0.617589 4 6 0 -0.872538 -1.284080 0.834733 5 6 0 0.074691 -1.479484 -0.358104 6 6 0 0.936308 -0.244372 -0.742395 7 1 0 1.237979 -0.428614 -1.780628 8 6 0 2.326172 -0.071684 -0.004872 9 6 0 2.248901 0.479490 1.434186 10 1 0 1.648115 -0.154355 2.091819 11 1 0 3.257749 0.529808 1.858900 12 1 0 1.832017 1.489161 1.462015 13 6 0 3.058272 -1.429312 0.038375 14 1 0 2.589233 -2.128900 0.735339 15 1 0 3.078032 -1.904274 -0.948966 16 1 0 4.095411 -1.286375 0.360405 17 6 0 3.203267 0.892835 -0.838909 18 1 0 2.753048 1.884195 -0.931369 19 1 0 4.184889 1.020191 -0.369795 20 1 0 3.363080 0.501749 -1.849323 21 1 0 -0.554082 -1.703288 -1.226315 22 1 0 0.704572 -2.357526 -0.197237 23 1 0 -0.323878 -1.126109 1.769095 24 1 0 -1.469922 -2.191277 0.977870 25 8 0 -2.651819 -0.258543 -0.515684 26 6 0 -3.717555 -1.160469 -0.319835 27 1 0 -3.378221 -2.201515 -0.219441 28 1 0 -4.299303 -0.909699 0.581140 29 1 0 -4.367206 -1.084979 -1.194319 30 1 0 -2.431156 0.065450 1.508775 31 1 0 -0.402664 1.351593 1.305934 32 6 0 -1.860222 2.427523 0.160867 33 1 0 -2.531622 2.584047 1.012376 34 1 0 -1.253520 3.330940 0.041116 35 1 0 -2.476388 2.301244 -0.731772 36 1 0 -0.576684 0.950731 -1.707555 37 1 0 0.620232 1.926488 -0.887350 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3459582 0.4966474 0.4274504 Standard basis: 6-31G(d) (6D, 7F) There are 243 symmetry adapted cartesian basis functions of A symmetry. There are 243 symmetry adapted basis functions of A symmetry. 243 basis functions, 460 primitive gaussians, 243 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 916.7590367649 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 243 RedAO= T EigKep= 2.57D-03 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 Initial guess from the checkpoint file: "/scratch/webmo-13362/530571/Gau-31645.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000546 -0.000871 -0.000739 Ang= 0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -546.951831962 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0098 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 0.001222488 0.001901948 0.000654675 2 6 0.002278894 0.000139674 -0.001253192 3 6 0.000550255 -0.000699618 -0.000442571 4 6 -0.001477376 -0.001477413 -0.001146982 5 6 -0.002614952 0.000080744 0.000231001 6 6 -0.001837179 0.001273614 0.002652768 7 1 0.000318605 -0.000586877 -0.001843661 8 6 0.001355118 -0.002142517 0.000590742 9 6 0.001432445 -0.001685856 -0.001543354 10 1 0.001092377 0.000277337 0.000866576 11 1 -0.000769763 0.000947490 0.000548848 12 1 -0.001380827 -0.001079386 0.000688032 13 6 -0.000970059 -0.000654019 -0.000162661 14 1 0.000390036 0.001133668 0.000780731 15 1 0.000375780 -0.000150361 -0.001010316 16 1 0.000092533 0.001099838 -0.000275879 17 6 0.001874815 0.000213392 0.001744550 18 1 -0.001316984 -0.001080528 0.000398319 19 1 -0.000492711 0.000676321 -0.000324974 20 1 0.000184498 -0.000353637 -0.001154321 21 1 0.001346054 -0.000610299 -0.000584122 22 1 0.001198348 0.000050350 -0.000129231 23 1 -0.000274260 0.001773314 0.000051548 24 1 0.000956075 0.000795133 0.000658685 25 8 -0.001418312 -0.000499073 -0.000942561 26 6 -0.000314198 0.002191020 0.001028619 27 1 0.000946065 -0.000271934 -0.000621098 28 1 -0.000473234 -0.000758837 0.000697534 29 1 0.000396931 -0.000873048 -0.000429734 30 1 -0.000415002 0.000039272 0.000885253 31 1 -0.001116702 0.001525281 0.000452975 32 6 0.000630055 0.001595415 0.000042770 33 1 -0.000229131 -0.000103442 0.001061003 34 1 -0.001051353 -0.000356825 -0.000289688 35 1 0.000279142 -0.001308720 -0.000535348 36 1 0.000382502 -0.001162408 -0.000543455 37 1 -0.001150972 0.000140988 -0.000801480 ------------------------------------------------------------------- Cartesian Forces: Max 0.002652768 RMS 0.001036022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003502743 RMS 0.000759476 Search for a local minimum. Step number 4 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= 1.03D-04 DEPred=-3.38D-04 R=-3.06D-01 Trust test=-3.06D-01 RLast= 2.52D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00200 0.00230 0.00230 0.00241 0.00298 Eigenvalues --- 0.00407 0.00495 0.00603 0.01017 0.01462 Eigenvalues --- 0.01700 0.02128 0.03248 0.03478 0.03567 Eigenvalues --- 0.04042 0.04142 0.04414 0.04634 0.04758 Eigenvalues --- 0.04771 0.05028 0.05122 0.05232 0.05272 Eigenvalues --- 0.05334 0.05378 0.05465 0.05469 0.05482 Eigenvalues --- 0.05500 0.05515 0.05563 0.05929 0.06208 Eigenvalues --- 0.06666 0.07969 0.08120 0.08789 0.08838 Eigenvalues --- 0.09103 0.09863 0.10158 0.10499 0.12973 Eigenvalues --- 0.14112 0.14768 0.14994 0.15556 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16167 0.16298 0.17354 0.17438 Eigenvalues --- 0.18588 0.23236 0.25092 0.26497 0.26900 Eigenvalues --- 0.27342 0.27405 0.27651 0.28027 0.28324 Eigenvalues --- 0.28446 0.28555 0.28950 0.29371 0.31610 Eigenvalues --- 0.31778 0.31896 0.31981 0.32045 0.32072 Eigenvalues --- 0.32087 0.32116 0.32136 0.32148 0.32171 Eigenvalues --- 0.32175 0.32179 0.32184 0.32193 0.32216 Eigenvalues --- 0.32222 0.32256 0.32275 0.32307 0.32331 Eigenvalues --- 0.32465 0.32924 0.35866 0.41606 0.42772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.56585901D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.42118 0.30165 0.27716 Iteration 1 RMS(Cart)= 0.02786601 RMS(Int)= 0.00015839 Iteration 2 RMS(Cart)= 0.00034105 RMS(Int)= 0.00001794 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92164 -0.00081 -0.00199 0.00052 -0.00149 2.92015 R2 2.94388 -0.00218 -0.00617 0.00125 -0.00490 2.93899 R3 2.07023 0.00133 0.00251 0.00073 0.00323 2.07347 R4 2.06844 0.00135 0.00293 -0.00012 0.00281 2.07125 R5 2.90845 -0.00092 -0.00071 -0.00134 -0.00208 2.90637 R6 2.06986 0.00191 0.00156 0.00198 0.00354 2.07340 R7 2.89758 0.00042 0.00128 -0.00017 0.00112 2.89870 R8 2.90246 0.00037 0.00117 0.00083 0.00198 2.90444 R9 2.70466 -0.00014 -0.00513 0.00455 -0.00058 2.70408 R10 2.08459 0.00091 0.00256 -0.00017 0.00239 2.08699 R11 2.90200 0.00001 -0.00018 0.00048 0.00032 2.90232 R12 2.06924 0.00159 0.00288 0.00024 0.00312 2.07236 R13 2.07040 0.00113 0.00235 0.00038 0.00273 2.07313 R14 2.93703 -0.00085 -0.00484 0.00270 -0.00211 2.93491 R15 2.06943 0.00135 0.00339 -0.00005 0.00334 2.07277 R16 2.06455 0.00070 0.00219 0.00027 0.00245 2.06701 R17 2.07257 0.00196 0.00489 -0.00026 0.00463 2.07720 R18 2.99119 -0.00350 -0.00883 0.00148 -0.00735 2.98385 R19 2.91573 -0.00035 0.00074 -0.00117 -0.00043 2.91530 R20 2.91594 0.00114 -0.00012 0.00224 0.00212 2.91805 R21 2.92463 -0.00056 -0.00155 0.00078 -0.00077 2.92386 R22 2.06593 0.00139 0.00200 0.00085 0.00286 2.06879 R23 2.07068 0.00100 0.00207 0.00049 0.00256 2.07324 R24 2.06491 0.00188 0.00272 0.00095 0.00367 2.06859 R25 2.06593 0.00116 0.00274 0.00026 0.00300 2.06893 R26 2.07080 0.00102 0.00161 0.00099 0.00260 2.07340 R27 2.06991 0.00092 0.00154 0.00083 0.00237 2.07228 R28 2.06494 0.00174 0.00378 -0.00026 0.00352 2.06846 R29 2.06998 0.00088 0.00154 0.00074 0.00228 2.07226 R30 2.06959 0.00117 0.00220 0.00073 0.00293 2.07252 R31 2.66419 0.00075 0.00367 -0.00224 0.00144 2.66563 R32 2.07784 0.00067 -0.00049 0.00215 0.00167 2.07951 R33 2.08134 0.00073 -0.00003 0.00190 0.00187 2.08321 R34 2.06358 0.00103 0.00216 0.00056 0.00272 2.06630 R35 2.07039 0.00107 0.00170 0.00099 0.00269 2.07308 R36 2.06887 0.00108 0.00227 0.00047 0.00274 2.07161 R37 2.06353 0.00139 0.00266 0.00074 0.00340 2.06693 A1 2.03574 -0.00082 -0.00384 -0.00185 -0.00566 2.03008 A2 1.86658 0.00065 0.00115 0.00233 0.00346 1.87004 A3 1.89423 0.00019 0.00400 -0.00271 0.00128 1.89552 A4 1.87486 0.00031 0.00234 0.00058 0.00293 1.87779 A5 1.93307 -0.00008 -0.00117 0.00012 -0.00108 1.93198 A6 1.84925 -0.00018 -0.00241 0.00209 -0.00031 1.84894 A7 1.94174 0.00056 0.00119 -0.00146 -0.00028 1.94146 A8 1.90261 -0.00024 0.00180 -0.00127 0.00054 1.90315 A9 1.93754 -0.00008 0.00040 0.00014 0.00055 1.93809 A10 1.83762 0.00006 0.00217 -0.00040 0.00179 1.83941 A11 1.95385 -0.00033 0.00041 -0.00092 -0.00052 1.95333 A12 1.88635 0.00002 -0.00610 0.00404 -0.00207 1.88428 A13 1.92821 -0.00078 -0.00395 0.00112 -0.00283 1.92538 A14 1.88053 -0.00022 -0.00418 0.00013 -0.00408 1.87645 A15 1.90343 -0.00011 -0.00306 0.00108 -0.00198 1.90145 A16 1.95151 0.00090 0.00804 -0.00413 0.00391 1.95543 A17 1.91045 0.00023 0.00078 0.00179 0.00261 1.91306 A18 1.88862 -0.00003 0.00211 0.00006 0.00221 1.89083 A19 1.94054 0.00054 -0.00080 0.00190 0.00118 1.94172 A20 1.88467 0.00002 0.00215 0.00069 0.00286 1.88753 A21 1.91905 0.00034 0.00753 -0.00435 0.00320 1.92225 A22 1.95207 -0.00052 -0.00742 0.00224 -0.00520 1.94687 A23 1.90969 -0.00022 0.00638 -0.00420 0.00221 1.91189 A24 1.85582 -0.00018 -0.00812 0.00373 -0.00441 1.85141 A25 2.01849 -0.00137 -0.00759 0.00285 -0.00468 2.01382 A26 1.86259 0.00100 0.00616 -0.00291 0.00322 1.86581 A27 1.92145 -0.00037 0.00056 -0.00149 -0.00097 1.92048 A28 1.85948 0.00023 0.00391 0.00029 0.00417 1.86364 A29 1.93421 0.00121 0.00560 -0.00234 0.00322 1.93743 A30 1.85826 -0.00065 -0.00875 0.00384 -0.00490 1.85336 A31 1.90162 0.00150 -0.00279 -0.00030 -0.00303 1.89858 A32 1.84146 0.00011 0.00162 0.00285 0.00445 1.84591 A33 2.02903 -0.00274 -0.00690 -0.00080 -0.00776 2.02127 A34 1.82663 -0.00046 0.00164 0.00307 0.00472 1.83135 A35 2.04684 0.00063 0.00294 -0.00373 -0.00083 2.04601 A36 1.79044 0.00110 0.00510 0.00036 0.00550 1.79594 A37 2.01481 -0.00203 -0.00406 -0.00341 -0.00742 2.00739 A38 1.91099 0.00164 0.01126 -0.00496 0.00629 1.91728 A39 1.89075 -0.00007 -0.00363 0.00325 -0.00033 1.89041 A40 1.88801 0.00026 -0.00112 0.00285 0.00173 1.88974 A41 1.88428 0.00090 -0.00426 0.00396 -0.00028 1.88400 A42 1.86978 -0.00065 0.00189 -0.00151 0.00037 1.87015 A43 1.96216 -0.00063 0.00106 -0.00304 -0.00197 1.96020 A44 1.90901 0.00136 0.00559 -0.00017 0.00542 1.91443 A45 1.95297 -0.00004 0.00152 -0.00117 0.00036 1.95333 A46 1.87489 -0.00036 -0.00455 0.00251 -0.00204 1.87285 A47 1.88678 0.00018 0.00061 -0.00005 0.00056 1.88734 A48 1.87439 -0.00053 -0.00485 0.00231 -0.00254 1.87185 A49 1.95771 0.00031 0.00106 -0.00002 0.00104 1.95876 A50 1.94405 0.00010 0.00276 -0.00177 0.00100 1.94505 A51 1.92055 0.00066 0.00184 0.00044 0.00229 1.92283 A52 1.88051 0.00006 0.00160 0.00034 0.00196 1.88247 A53 1.87791 -0.00077 -0.00505 0.00037 -0.00468 1.87323 A54 1.88008 -0.00043 -0.00268 0.00074 -0.00194 1.87814 A55 1.95790 0.00009 -0.00020 0.00166 0.00146 1.95935 A56 1.92787 0.00009 0.00256 -0.00246 0.00011 1.92798 A57 1.93622 0.00047 0.00387 -0.00167 0.00221 1.93843 A58 1.87547 -0.00017 -0.00208 0.00033 -0.00176 1.87371 A59 1.88182 -0.00023 -0.00222 0.00170 -0.00052 1.88130 A60 1.88164 -0.00029 -0.00232 0.00055 -0.00176 1.87989 A61 2.00741 -0.00015 0.00032 -0.00058 -0.00026 2.00714 A62 1.96611 0.00069 0.00187 0.00104 0.00292 1.96903 A63 1.94685 -0.00003 -0.00106 0.00127 0.00022 1.94708 A64 1.86946 -0.00053 -0.00358 0.00029 -0.00328 1.86619 A65 1.87957 0.00076 0.00992 -0.00392 0.00601 1.88557 A66 1.89881 -0.00066 -0.00484 0.00080 -0.00403 1.89479 A67 1.90193 -0.00029 -0.00290 0.00059 -0.00229 1.89964 A68 1.93795 0.00016 0.00142 -0.00040 0.00103 1.93898 A69 1.93343 0.00039 0.00093 0.00022 0.00115 1.93459 A70 1.93114 0.00023 0.00532 -0.00390 0.00143 1.93258 A71 1.88254 -0.00028 -0.00187 0.00072 -0.00115 1.88140 A72 1.88185 -0.00011 -0.00121 0.00119 -0.00000 1.88185 A73 1.89516 -0.00043 -0.00502 0.00236 -0.00265 1.89251 D1 -0.89366 -0.00047 -0.00647 -0.00896 -0.01545 -0.90911 D2 1.12523 -0.00022 -0.00206 -0.01103 -0.01311 1.11211 D3 -3.08196 -0.00039 -0.00820 -0.00677 -0.01498 -3.09695 D4 1.20422 -0.00010 -0.00506 -0.00764 -0.01271 1.19152 D5 -3.06007 0.00015 -0.00065 -0.00972 -0.01037 -3.07044 D6 -0.98408 -0.00002 -0.00679 -0.00545 -0.01224 -0.99632 D7 -3.09096 0.00011 -0.00534 -0.00535 -0.01070 -3.10167 D8 -1.07207 0.00036 -0.00093 -0.00742 -0.00837 -1.08044 D9 1.00392 0.00019 -0.00707 -0.00316 -0.01023 0.99368 D10 0.79189 0.00054 0.01754 0.00351 0.02103 0.81292 D11 2.74489 0.00071 0.01896 0.00826 0.02724 2.77213 D12 -1.56796 0.00073 0.02273 0.01016 0.03289 -1.53506 D13 -1.30157 -0.00001 0.01678 0.00126 0.01802 -1.28355 D14 0.65143 0.00016 0.01821 0.00602 0.02423 0.67566 D15 2.62176 0.00018 0.02198 0.00791 0.02989 2.65165 D16 2.96964 0.00007 0.01894 -0.00162 0.01730 2.98694 D17 -1.36054 0.00024 0.02037 0.00313 0.02351 -1.33703 D18 0.60979 0.00026 0.02414 0.00502 0.02917 0.63896 D19 0.96309 0.00026 -0.00294 0.00439 0.00144 0.96454 D20 -1.17338 -0.00022 -0.00772 0.00870 0.00098 -1.17240 D21 3.06360 -0.00000 -0.00631 0.00797 0.00166 3.06526 D22 -1.09549 0.00022 -0.00698 0.00688 -0.00011 -1.09560 D23 3.05122 -0.00026 -0.01177 0.01120 -0.00057 3.05065 D24 1.00501 -0.00004 -0.01035 0.01047 0.00011 1.00512 D25 -3.14091 0.00034 -0.00119 0.00277 0.00157 -3.13934 D26 1.00580 -0.00015 -0.00597 0.00708 0.00111 1.00690 D27 -1.04041 0.00007 -0.00456 0.00635 0.00179 -1.03862 D28 -3.09750 0.00027 -0.02093 0.01651 -0.00443 -3.10193 D29 -1.00610 0.00028 -0.02173 0.01730 -0.00443 -1.01053 D30 1.09667 0.00015 -0.02389 0.01784 -0.00606 1.09062 D31 1.00418 -0.00015 -0.02311 0.01901 -0.00410 1.00008 D32 3.09558 -0.00014 -0.02391 0.01980 -0.00410 3.09149 D33 -1.08483 -0.00027 -0.02607 0.02034 -0.00572 -1.09055 D34 -1.01175 -0.00006 -0.02230 0.01757 -0.00474 -1.01649 D35 1.07965 -0.00004 -0.02310 0.01837 -0.00473 1.07492 D36 -3.10076 -0.00017 -0.02526 0.01890 -0.00636 -3.10712 D37 -0.99994 -0.00009 -0.00164 0.00531 0.00366 -0.99629 D38 1.14769 -0.00038 -0.00995 0.00979 -0.00015 1.14754 D39 -3.11760 -0.00040 -0.01438 0.01229 -0.00209 -3.11969 D40 1.09438 -0.00030 -0.00434 0.00351 -0.00083 1.09354 D41 -3.04118 -0.00059 -0.01264 0.00798 -0.00464 -3.04582 D42 -1.02328 -0.00061 -0.01708 0.01048 -0.00658 -1.02986 D43 -3.09624 0.00039 0.00410 0.00214 0.00622 -3.09002 D44 -0.94860 0.00010 -0.00421 0.00662 0.00241 -0.94620 D45 1.06929 0.00007 -0.00865 0.00912 0.00047 1.06976 D46 -2.86080 0.00022 -0.03973 0.04944 0.00971 -2.85108 D47 1.30034 0.00077 -0.03697 0.05053 0.01353 1.31387 D48 -0.80500 -0.00005 -0.04448 0.05082 0.00636 -0.79865 D49 0.95939 -0.00045 0.01486 -0.01089 0.00400 0.96339 D50 -1.10522 -0.00062 0.01019 -0.01091 -0.00071 -1.10593 D51 -3.11507 -0.00022 0.01688 -0.01309 0.00380 -3.11127 D52 -1.14905 -0.00050 0.01772 -0.01464 0.00311 -1.14594 D53 3.06952 -0.00067 0.01305 -0.01466 -0.00161 3.06792 D54 1.05967 -0.00026 0.01974 -0.01684 0.00291 1.06258 D55 3.08252 0.00018 0.02822 -0.01794 0.01030 3.09282 D56 1.01791 0.00001 0.02356 -0.01795 0.00558 1.02349 D57 -0.99195 0.00042 0.03024 -0.02014 0.01010 -0.98185 D58 -0.82073 -0.00005 -0.02122 0.00576 -0.01547 -0.83619 D59 -2.78353 -0.00058 -0.02266 0.00117 -0.02151 -2.80503 D60 1.53013 -0.00193 -0.03157 0.00053 -0.03104 1.49908 D61 1.24561 0.00055 -0.01528 0.00400 -0.01127 1.23434 D62 -0.71719 0.00001 -0.01672 -0.00059 -0.01731 -0.73450 D63 -2.68672 -0.00134 -0.02564 -0.00122 -0.02685 -2.71357 D64 -3.02298 0.00053 -0.02059 0.00752 -0.01309 -3.03607 D65 1.29740 -0.00001 -0.02203 0.00292 -0.01912 1.27827 D66 -0.67213 -0.00136 -0.03095 0.00229 -0.02866 -0.70079 D67 0.93838 0.00020 -0.03162 0.03022 -0.00137 0.93701 D68 3.07343 0.00038 -0.02715 0.02762 0.00049 3.07392 D69 -1.17618 0.00046 -0.02076 0.02493 0.00421 -1.17197 D70 -1.35565 0.00021 -0.02280 0.03574 0.01290 -1.34275 D71 0.77940 0.00038 -0.01834 0.03315 0.01476 0.79416 D72 2.81297 0.00046 -0.01195 0.03046 0.01848 2.83145 D73 2.93776 -0.00025 -0.02967 0.03352 0.00386 2.94162 D74 -1.21037 -0.00008 -0.02520 0.03092 0.00572 -1.20465 D75 0.82320 0.00000 -0.01881 0.02824 0.00944 0.83264 D76 1.03053 0.00049 0.00835 -0.00668 0.00168 1.03221 D77 3.11171 0.00055 0.00707 -0.00557 0.00151 3.11321 D78 -1.09670 0.00075 0.00565 -0.00354 0.00212 -1.09458 D79 -1.11674 -0.00044 -0.00268 -0.00001 -0.00270 -1.11944 D80 0.96444 -0.00038 -0.00396 0.00110 -0.00287 0.96156 D81 3.03922 -0.00018 -0.00538 0.00313 -0.00226 3.03696 D82 -3.13460 -0.00027 -0.00212 -0.00177 -0.00389 -3.13849 D83 -1.05343 -0.00022 -0.00340 -0.00066 -0.00406 -1.05749 D84 1.02135 -0.00002 -0.00483 0.00137 -0.00345 1.01790 D85 -1.24986 0.00029 0.00611 -0.01059 -0.00449 -1.25435 D86 0.85963 0.00066 0.01091 -0.01142 -0.00052 0.85911 D87 2.94343 0.00062 0.01054 -0.01134 -0.00081 2.94262 D88 0.95922 -0.00097 0.00786 -0.01625 -0.00839 0.95082 D89 3.06871 -0.00061 0.01266 -0.01708 -0.00443 3.06428 D90 -1.13068 -0.00065 0.01229 -0.01700 -0.00472 -1.13539 D91 2.98654 -0.00013 0.00330 -0.01098 -0.00765 2.97888 D92 -1.18716 0.00023 0.00811 -0.01181 -0.00369 -1.19084 D93 0.89664 0.00020 0.00774 -0.01173 -0.00397 0.89267 D94 1.07140 -0.00108 -0.01322 0.01982 0.00658 1.07798 D95 -3.11987 -0.00118 -0.01426 0.01965 0.00539 -3.11448 D96 -1.03438 -0.00118 -0.01297 0.01767 0.00469 -1.02969 D97 -1.12197 0.00088 -0.00333 0.01941 0.01609 -1.10588 D98 0.96994 0.00079 -0.00436 0.01925 0.01490 0.98484 D99 3.05544 0.00078 -0.00307 0.01726 0.01420 3.06964 D100 3.13143 0.00046 -0.00086 0.01487 0.01402 -3.13774 D101 -1.05984 0.00037 -0.00189 0.01471 0.01283 -1.04702 D102 1.02565 0.00036 -0.00060 0.01272 0.01213 1.03778 D103 -1.20486 -0.00062 -0.01627 0.01352 -0.00275 -1.20761 D104 0.91136 0.00083 -0.00274 0.01009 0.00734 0.91870 D105 2.99115 0.00014 -0.00907 0.01172 0.00264 2.99379 Item Value Threshold Converged? Maximum Force 0.003503 0.000450 NO RMS Force 0.000759 0.000300 NO Maximum Displacement 0.106862 0.001800 NO RMS Displacement 0.027958 0.001200 NO Predicted change in Energy=-2.801945D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039608 0.007466 -0.036282 2 6 0 0.005103 -0.024259 1.508282 3 6 0 1.424919 0.015024 2.098177 4 6 0 2.189424 1.238383 1.567917 5 6 0 2.246327 1.236997 0.033130 6 6 0 0.871404 1.150875 -0.683986 7 1 0 1.104284 0.810450 -1.702877 8 6 0 0.100215 2.506078 -0.932746 9 6 0 -0.603468 3.093471 0.308119 10 1 0 0.096257 3.297845 1.124885 11 1 0 -1.084535 4.043738 0.045019 12 1 0 -1.385327 2.428009 0.687740 13 6 0 1.073651 3.569429 -1.486063 14 1 0 1.774126 3.926170 -0.724014 15 1 0 1.660997 3.177292 -2.325760 16 1 0 0.515333 4.440352 -1.849818 17 6 0 -0.974142 2.261734 -2.019023 18 1 0 -1.715510 1.518412 -1.709247 19 1 0 -1.514301 3.190189 -2.239739 20 1 0 -0.517994 1.911110 -2.952734 21 1 0 2.814768 0.347270 -0.264127 22 1 0 2.820205 2.098056 -0.321366 23 1 0 1.698562 2.140717 1.951946 24 1 0 3.208894 1.251338 1.972939 25 8 0 2.070118 -1.213752 1.749742 26 6 0 3.226269 -1.513712 2.500141 27 1 0 4.066575 -0.839033 2.277342 28 1 0 3.029248 -1.467156 3.583778 29 1 0 3.520013 -2.533849 2.238144 30 1 0 1.354453 0.070495 3.198915 31 1 0 -0.487477 0.885342 1.874113 32 6 0 -0.792975 -1.231516 2.016736 33 1 0 -0.852058 -1.232786 3.112168 34 1 0 -1.817082 -1.214695 1.625983 35 1 0 -0.319552 -2.167258 1.705938 36 1 0 0.469587 -0.945299 -0.369856 37 1 0 -0.991095 0.019351 -0.408915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545275 0.000000 3 C 2.544613 1.537984 0.000000 4 C 2.951325 2.523703 1.536962 0.000000 5 C 2.527088 2.964780 2.536207 1.535842 0.000000 6 C 1.555246 2.633905 3.055645 2.610728 1.553089 7 H 2.134446 3.495208 3.896604 3.472571 2.121303 8 C 2.655256 3.517140 4.140855 3.496449 2.673813 9 C 3.171054 3.395732 4.098231 3.581716 3.412249 10 H 3.489715 3.345397 3.672812 2.969682 3.172037 11 H 4.190679 4.458368 5.171397 4.572531 4.355752 12 H 2.900633 2.936019 3.963497 3.868950 3.877620 13 C 3.982297 4.798176 5.060035 4.000690 3.020489 14 H 4.340250 4.870162 4.835676 3.556630 2.833353 15 H 4.233014 5.262299 5.443058 4.381703 3.109938 16 H 4.813076 5.609806 5.999794 4.973540 4.099185 17 C 3.168702 4.315851 5.268257 4.890965 3.953838 18 H 2.856958 3.961419 5.159355 5.105559 4.337191 19 H 4.171280 5.166133 6.126842 5.659096 4.808660 20 H 3.527106 4.890803 5.734261 5.312152 4.124474 21 H 2.805155 3.342706 2.760896 2.131085 1.096860 22 H 3.490496 3.971980 3.484255 2.169403 1.093812 23 H 3.354987 2.784198 2.148216 1.096645 2.190572 24 H 3.953297 3.479558 2.174102 1.097054 2.165548 25 O 2.967191 2.395304 1.430937 2.461759 2.997328 26 C 4.347670 3.684856 2.396554 3.085144 3.822673 27 H 4.720792 4.213177 2.782060 2.888362 3.558046 28 H 4.921107 3.941457 2.641541 3.476915 4.531281 29 H 4.872835 4.380106 3.302388 4.055787 4.550126 30 H 3.492748 2.165170 1.104386 2.172854 3.489751 31 H 2.167508 1.097197 2.113035 2.717388 3.314598 32 C 2.538336 1.533924 2.545496 3.898275 4.389260 33 H 3.499432 2.183509 2.787442 4.212126 5.017997 34 H 2.775626 2.179760 3.499393 4.698198 5.005924 35 H 2.809582 2.176445 2.821238 4.232305 4.579408 36 H 1.097231 2.142770 2.815327 3.388402 2.842819 37 H 1.096058 2.161008 3.481759 3.938224 3.486971 6 7 8 9 10 6 C 0.000000 7 H 1.099209 0.000000 8 C 1.578984 2.115753 0.000000 9 C 2.633098 3.488941 1.542708 0.000000 10 H 2.912448 3.898653 2.204712 1.094756 0.000000 11 H 3.567325 4.277876 2.173489 1.097111 1.765428 12 H 2.933520 3.811786 2.199751 1.094649 1.772796 13 C 2.556098 2.767655 1.544167 2.501670 2.801090 14 H 2.918694 3.333853 2.205042 2.722433 2.574580 15 H 2.724930 2.509951 2.197056 3.474500 3.790765 16 H 3.508078 3.680305 2.180541 2.778938 3.214001 17 C 2.534240 2.554609 1.547238 2.498955 3.479000 18 H 2.806843 2.907316 2.208007 2.790558 3.805416 19 H 3.502964 3.578878 2.186985 2.707500 3.731781 20 H 2.766876 2.324947 2.194657 3.469646 4.350553 21 H 2.144464 2.282607 3.532180 4.421926 4.245651 22 H 2.196923 2.551644 2.817554 3.620585 3.309233 23 H 2.934641 3.934528 3.318079 2.984837 2.142512 24 H 3.540226 4.258567 4.436357 4.549636 3.820457 25 O 3.598806 4.117135 4.991331 5.270532 4.963978 26 C 4.773267 5.250706 6.141306 6.379497 5.902490 27 H 4.789396 5.228585 6.101347 6.414961 5.848533 28 H 5.451989 6.069736 6.690651 6.687741 6.111777 29 H 5.397329 5.705412 6.866617 7.238427 6.853474 30 H 4.059246 4.963637 4.957399 4.618283 4.037381 31 H 2.908769 3.915887 3.294028 2.709543 2.592732 32 C 3.967347 4.648089 4.844258 4.654116 4.701196 33 H 4.802389 5.584509 5.589924 5.161490 5.037381 34 H 4.261436 4.870000 4.905841 4.665825 4.926966 35 H 4.259122 4.744900 5.383208 5.450668 5.511613 36 H 2.157331 2.294000 3.516430 4.233528 4.514188 37 H 2.196568 2.586656 2.765713 3.180347 3.779339 11 12 13 14 15 11 H 0.000000 12 H 1.764694 0.000000 13 C 2.688298 3.474886 0.000000 14 H 2.962631 3.770899 1.094829 0.000000 15 H 3.729514 4.350023 1.097196 1.771781 0.000000 16 H 2.511431 3.755161 1.096605 1.765327 1.770421 17 C 2.729102 2.742861 2.487482 3.464156 2.806473 18 H 3.138925 2.584944 3.469279 4.352648 3.812187 19 H 2.476563 3.027819 2.722011 3.694976 3.176489 20 H 3.722310 3.777896 2.726624 3.779084 2.596982 21 H 5.381822 4.782920 3.860949 3.755391 3.686535 22 H 4.378003 4.337472 2.563573 2.144389 2.554625 23 H 3.873434 3.345315 3.775134 3.217812 4.401666 24 H 5.472468 4.913569 4.679477 4.060399 4.958235 25 O 6.363891 5.131313 5.860222 5.711906 6.004861 26 C 7.449557 6.331570 6.808958 6.488159 6.909770 27 H 7.440339 6.551613 6.523446 6.080346 6.565532 28 H 7.734078 6.561084 7.409105 7.015723 7.639741 29 H 8.323239 7.147458 7.556746 7.318084 7.543361 30 H 5.628710 4.401167 5.854093 5.516496 6.345722 31 H 3.698313 2.143231 4.575175 4.594752 5.244798 32 C 5.639235 3.938176 6.229202 6.379925 6.657089 33 H 6.107630 4.423081 6.921947 6.944635 7.438769 34 H 5.539602 3.786292 6.397579 6.696847 6.855863 35 H 6.474590 4.825877 6.711145 6.886074 6.981503 36 H 5.241937 3.992295 4.689731 5.055537 4.716012 37 H 4.050985 2.675763 4.245760 4.796767 4.547580 16 17 18 19 20 16 H 0.000000 17 C 2.644531 0.000000 18 H 3.678879 1.094584 0.000000 19 H 2.415442 1.096593 1.765430 0.000000 20 H 2.946396 1.096733 1.770456 1.771166 0.000000 21 H 4.955314 4.593546 4.897281 5.543110 4.558674 22 H 3.624217 4.160035 4.778588 4.864242 4.254717 23 H 4.598017 4.788172 5.044550 5.384618 5.387181 24 H 5.660261 5.869791 6.154638 6.619242 6.211863 25 O 6.880630 5.962391 5.810362 6.939648 6.210987 26 C 7.856347 7.233276 7.164768 8.189393 7.448675 27 H 7.583974 7.313161 7.408302 8.233154 7.478987 28 H 8.410849 7.830908 7.709893 8.732013 8.168329 29 H 8.624327 7.830614 7.708010 8.840835 7.937782 30 H 6.729746 6.119703 5.967512 6.895013 6.688551 31 H 5.245129 4.157861 3.840483 4.826020 4.934732 32 C 6.987989 5.340690 4.721877 6.179754 5.886199 33 H 7.659997 6.209323 5.617889 6.974538 6.839496 34 H 7.035688 5.107071 4.313230 5.868432 5.694114 35 H 7.549897 5.824070 5.215013 6.760032 6.194812 36 H 5.585482 3.884477 3.555065 4.953234 3.975631 37 H 4.887820 2.760619 2.112541 3.698632 3.205245 21 22 23 24 25 21 H 0.000000 22 H 1.751730 0.000000 23 H 3.061592 2.535320 0.000000 24 H 2.444819 2.476257 1.752865 0.000000 25 O 2.654611 3.977460 3.381035 2.724572 0.000000 26 C 3.357643 4.601158 3.998656 2.814914 1.410589 27 H 3.071384 4.114998 3.819983 2.279896 2.098718 28 H 4.259638 5.291936 4.177361 3.165009 2.085146 29 H 3.880667 5.338106 5.025053 3.807200 2.020740 30 H 3.768526 4.318774 2.441139 2.517212 2.064357 31 H 3.970694 4.151091 2.522061 3.715760 3.311036 32 C 4.550902 5.441308 4.193317 4.709717 2.875570 33 H 5.228915 6.030686 4.385465 4.894899 3.224233 34 H 5.240829 6.022534 4.870811 5.609112 3.889170 35 H 4.475262 5.671061 4.763607 4.920164 2.573250 36 H 2.679885 3.845746 4.052732 4.221102 2.669543 37 H 3.822706 4.342198 4.160302 4.983063 3.943521 26 27 28 29 30 26 C 0.000000 27 H 1.100429 0.000000 28 H 1.102385 1.782516 0.000000 29 H 1.093439 1.781199 1.785894 0.000000 30 H 2.549841 3.005352 2.305955 3.520702 0.000000 31 H 4.465342 4.886251 4.563393 5.280470 2.410764 32 C 4.058034 4.882333 4.137696 4.510760 2.775649 33 H 4.133552 5.004491 3.916871 4.644533 2.564129 34 H 5.127276 5.931510 5.232935 5.531681 3.766228 35 H 3.691981 4.618310 3.902676 3.893570 3.168409 36 H 4.019860 4.467356 4.738715 4.316278 3.814572 37 H 5.347807 5.790752 5.857853 5.820295 4.303562 31 32 33 34 35 31 H 0.000000 32 C 2.143539 0.000000 33 H 2.480356 1.097024 0.000000 34 H 2.497915 1.096251 1.772102 0.000000 35 H 3.061838 1.093773 1.770391 1.776617 0.000000 36 H 3.050019 2.715107 3.735490 3.047098 2.534728 37 H 2.493148 2.736366 3.739679 2.519113 3.115258 36 37 36 H 0.000000 37 H 1.750904 0.000000 Stoichiometry C12H24O Framework group C1[X(C12H24O)] Deg. of freedom 105 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 0.023837 1.000841 -0.813216 2 6 0 -0.949000 1.188057 0.372707 3 6 0 -1.781270 -0.082110 0.616421 4 6 0 -0.858214 -1.294145 0.819373 5 6 0 0.077554 -1.488748 -0.382824 6 6 0 0.940708 -0.254325 -0.761309 7 1 0 1.256289 -0.436680 -1.798332 8 6 0 2.313128 -0.072244 -0.002033 9 6 0 2.195559 0.472919 1.436342 10 1 0 1.587266 -0.173326 2.077309 11 1 0 3.192464 0.537270 1.889875 12 1 0 1.763505 1.478458 1.458153 13 6 0 3.065954 -1.419432 0.050783 14 1 0 2.598316 -2.128401 0.741673 15 1 0 3.110731 -1.892934 -0.937969 16 1 0 4.096743 -1.263487 0.390929 17 6 0 3.191226 0.909631 -0.813704 18 1 0 2.734079 1.900412 -0.900210 19 1 0 4.166912 1.040606 -0.330590 20 1 0 3.369176 0.532957 -1.828235 21 1 0 -0.557991 -1.708426 -1.249385 22 1 0 0.703171 -2.373118 -0.231438 23 1 0 -0.294801 -1.142710 1.747955 24 1 0 -1.454947 -2.202184 0.970708 25 8 0 -2.649217 -0.250662 -0.508674 26 6 0 -3.727935 -1.135797 -0.302118 27 1 0 -3.407409 -2.184147 -0.206361 28 1 0 -4.302310 -0.870685 0.600690 29 1 0 -4.381649 -1.049950 -1.174412 30 1 0 -2.403925 0.064465 1.516690 31 1 0 -0.368555 1.336670 1.291859 32 6 0 -1.835540 2.423031 0.168233 33 1 0 -2.498612 2.579815 1.028011 34 1 0 -1.225218 3.325548 0.046841 35 1 0 -2.461966 2.306981 -0.720846 36 1 0 -0.585267 0.929129 -1.723031 37 1 0 0.621693 1.912973 -0.922429 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3503665 0.4998923 0.4302826 Standard basis: 6-31G(d) (6D, 7F) There are 243 symmetry adapted cartesian basis functions of A symmetry. There are 243 symmetry adapted basis functions of A symmetry. 243 basis functions, 460 primitive gaussians, 243 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 918.1146379397 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 243 RedAO= T EigKep= 2.54D-03 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 Initial guess from the checkpoint file: "/scratch/webmo-13362/530571/Gau-31645.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001338 0.000672 0.000243 Ang= -0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -546.952142730 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0099 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 0.000264261 0.000714749 0.000041481 2 6 0.000544176 0.000103685 -0.000191118 3 6 -0.000028305 -0.000244326 -0.000095774 4 6 -0.000319143 -0.000788216 -0.000159196 5 6 -0.001016745 -0.000042047 -0.000192442 6 6 -0.000700071 0.000573844 0.001356658 7 1 0.000137271 -0.000198284 -0.000465240 8 6 0.000518280 -0.001047014 0.000031597 9 6 0.000305078 -0.000280614 -0.000591308 10 1 -0.000001465 0.000198415 0.000000614 11 1 -0.000226145 0.000224141 0.000269585 12 1 -0.000310029 0.000083304 -0.000033371 13 6 -0.000324317 -0.000213397 -0.000084962 14 1 0.000082881 0.000291107 0.000147249 15 1 -0.000008854 0.000035393 -0.000162673 16 1 0.000130608 0.000241580 0.000003318 17 6 0.000690908 0.000197255 0.000557300 18 1 -0.000342276 -0.000217462 0.000052785 19 1 -0.000115694 0.000074511 -0.000089666 20 1 -0.000073908 -0.000060372 -0.000247927 21 1 0.000403140 -0.000045562 -0.000217248 22 1 0.000406634 -0.000054299 -0.000032420 23 1 0.000177208 0.000309289 0.000041103 24 1 0.000293330 0.000234829 0.000197674 25 8 -0.000130720 0.000212798 -0.000273889 26 6 -0.000070583 0.000640611 0.000581640 27 1 0.000125709 -0.000107688 -0.000184986 28 1 -0.000154389 -0.000305820 -0.000055551 29 1 0.000219548 -0.000142412 -0.000088400 30 1 0.000050900 0.000043088 0.000062843 31 1 -0.000183500 -0.000143067 0.000065441 32 6 0.000189275 0.000476454 0.000074155 33 1 -0.000089334 -0.000050388 0.000155619 34 1 -0.000197997 -0.000163522 -0.000006067 35 1 -0.000075638 -0.000254831 -0.000110190 36 1 0.000022148 -0.000211048 -0.000038345 37 1 -0.000192244 -0.000084683 -0.000318291 ------------------------------------------------------------------- Cartesian Forces: Max 0.001356658 RMS 0.000328418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000542799 RMS 0.000151806 Search for a local minimum. Step number 5 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.11D-04 DEPred=-2.80D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 7.1352D-01 3.7718D-01 Trust test= 1.11D+00 RLast= 1.26D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00204 0.00230 0.00231 0.00242 0.00306 Eigenvalues --- 0.00412 0.00501 0.00615 0.00909 0.01474 Eigenvalues --- 0.01702 0.02260 0.03272 0.03524 0.03740 Eigenvalues --- 0.04056 0.04159 0.04403 0.04628 0.04756 Eigenvalues --- 0.04766 0.05062 0.05120 0.05237 0.05265 Eigenvalues --- 0.05293 0.05399 0.05455 0.05464 0.05471 Eigenvalues --- 0.05490 0.05512 0.05534 0.06142 0.06229 Eigenvalues --- 0.06663 0.08000 0.08106 0.08770 0.08807 Eigenvalues --- 0.09068 0.09822 0.10113 0.10533 0.12957 Eigenvalues --- 0.14476 0.14724 0.14991 0.15592 0.15915 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16028 0.16293 0.17356 0.17704 Eigenvalues --- 0.18834 0.23466 0.25125 0.26498 0.26879 Eigenvalues --- 0.27330 0.27422 0.27563 0.28014 0.28321 Eigenvalues --- 0.28439 0.28546 0.28777 0.29044 0.31158 Eigenvalues --- 0.31656 0.31908 0.31979 0.32049 0.32058 Eigenvalues --- 0.32087 0.32118 0.32136 0.32147 0.32163 Eigenvalues --- 0.32173 0.32179 0.32184 0.32194 0.32216 Eigenvalues --- 0.32226 0.32251 0.32277 0.32289 0.32385 Eigenvalues --- 0.32450 0.32528 0.33662 0.41395 0.42783 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-5.61964090D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.12298 -0.01883 0.00125 -0.10541 Iteration 1 RMS(Cart)= 0.01427570 RMS(Int)= 0.00012344 Iteration 2 RMS(Cart)= 0.00015453 RMS(Int)= 0.00000332 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92015 -0.00007 0.00023 -0.00065 -0.00041 2.91973 R2 2.93899 -0.00052 0.00079 -0.00301 -0.00222 2.93677 R3 2.07347 0.00020 -0.00018 0.00114 0.00095 2.07442 R4 2.07125 0.00029 -0.00028 0.00140 0.00112 2.07237 R5 2.90637 -0.00005 0.00011 -0.00042 -0.00031 2.90606 R6 2.07340 -0.00001 0.00014 0.00035 0.00049 2.07389 R7 2.89870 0.00012 -0.00017 0.00066 0.00049 2.89919 R8 2.90444 -0.00015 -0.00004 -0.00022 -0.00026 2.90418 R9 2.70408 -0.00025 0.00113 -0.00124 -0.00011 2.70397 R10 2.08699 0.00006 -0.00031 0.00064 0.00033 2.08732 R11 2.90232 0.00007 0.00004 0.00036 0.00040 2.90272 R12 2.07236 0.00019 -0.00024 0.00112 0.00088 2.07324 R13 2.07313 0.00035 -0.00018 0.00153 0.00134 2.07447 R14 2.93491 -0.00020 0.00087 -0.00153 -0.00066 2.93425 R15 2.07277 0.00031 -0.00038 0.00157 0.00119 2.07396 R16 2.06701 0.00018 -0.00021 0.00095 0.00074 2.06775 R17 2.07720 0.00052 -0.00064 0.00258 0.00194 2.07914 R18 2.98385 -0.00054 0.00122 -0.00370 -0.00248 2.98137 R19 2.91530 -0.00009 -0.00026 -0.00027 -0.00053 2.91476 R20 2.91805 0.00021 0.00028 0.00091 0.00119 2.91924 R21 2.92386 -0.00030 0.00031 -0.00141 -0.00110 2.92276 R22 2.06879 0.00004 -0.00007 0.00051 0.00044 2.06923 R23 2.07324 0.00023 -0.00015 0.00111 0.00095 2.07419 R24 2.06859 0.00016 -0.00014 0.00104 0.00090 2.06949 R25 2.06893 0.00025 -0.00027 0.00129 0.00102 2.06995 R26 2.07340 0.00011 -0.00004 0.00067 0.00063 2.07403 R27 2.07228 0.00012 -0.00003 0.00069 0.00066 2.07294 R28 2.06846 0.00039 -0.00042 0.00189 0.00148 2.06994 R29 2.07226 0.00014 -0.00004 0.00072 0.00069 2.07295 R30 2.07252 0.00020 -0.00015 0.00107 0.00091 2.07344 R31 2.66563 0.00021 -0.00072 0.00104 0.00033 2.66595 R32 2.07951 0.00007 0.00038 0.00021 0.00059 2.08010 R33 2.08321 -0.00004 0.00027 -0.00003 0.00023 2.08344 R34 2.06630 0.00021 -0.00011 0.00105 0.00094 2.06724 R35 2.07308 0.00016 -0.00005 0.00085 0.00081 2.07388 R36 2.07161 0.00019 -0.00017 0.00100 0.00083 2.07245 R37 2.06693 0.00022 -0.00019 0.00120 0.00100 2.06793 A1 2.03008 0.00012 -0.00007 -0.00016 -0.00023 2.02985 A2 1.87004 -0.00013 0.00035 -0.00119 -0.00084 1.86920 A3 1.89552 0.00016 -0.00086 0.00318 0.00233 1.89784 A4 1.87779 0.00002 0.00002 -0.00021 -0.00020 1.87759 A5 1.93198 -0.00014 0.00002 -0.00020 -0.00018 1.93180 A6 1.84894 -0.00004 0.00065 -0.00172 -0.00106 1.84787 A7 1.94146 -0.00005 -0.00034 0.00076 0.00042 1.94188 A8 1.90315 0.00006 -0.00053 0.00066 0.00013 1.90329 A9 1.93809 0.00003 -0.00003 0.00050 0.00047 1.93856 A10 1.83941 0.00006 -0.00019 0.00089 0.00070 1.84010 A11 1.95333 0.00004 -0.00008 0.00032 0.00024 1.95357 A12 1.88428 -0.00014 0.00120 -0.00325 -0.00204 1.88224 A13 1.92538 0.00001 0.00075 -0.00070 0.00005 1.92543 A14 1.87645 0.00023 0.00077 0.00061 0.00138 1.87784 A15 1.90145 -0.00004 0.00055 -0.00051 0.00004 1.90150 A16 1.95543 -0.00028 -0.00167 -0.00084 -0.00252 1.95291 A17 1.91306 0.00007 0.00004 0.00065 0.00068 1.91374 A18 1.89083 0.00003 -0.00038 0.00081 0.00042 1.89125 A19 1.94172 -0.00011 0.00036 0.00010 0.00044 1.94217 A20 1.88753 0.00021 -0.00021 0.00219 0.00199 1.88952 A21 1.92225 0.00005 -0.00145 0.00213 0.00068 1.92293 A22 1.94687 -0.00010 0.00109 -0.00193 -0.00084 1.94603 A23 1.91189 0.00009 -0.00126 0.00117 -0.00010 1.91179 A24 1.85141 -0.00015 0.00152 -0.00378 -0.00226 1.84916 A25 2.01382 0.00004 0.00094 0.00009 0.00102 2.01484 A26 1.86581 0.00002 -0.00099 0.00100 0.00001 1.86582 A27 1.92048 -0.00008 -0.00028 -0.00034 -0.00062 1.91986 A28 1.86364 0.00005 -0.00028 0.00092 0.00064 1.86429 A29 1.93743 0.00013 -0.00092 0.00287 0.00195 1.93939 A30 1.85336 -0.00017 0.00161 -0.00509 -0.00349 1.84987 A31 1.89858 -0.00003 0.00016 0.00111 0.00125 1.89983 A32 1.84591 -0.00001 0.00028 -0.00244 -0.00216 1.84375 A33 2.02127 -0.00007 0.00010 0.00045 0.00054 2.02181 A34 1.83135 -0.00012 0.00047 -0.00244 -0.00196 1.82939 A35 2.04601 0.00029 -0.00083 0.00410 0.00327 2.04928 A36 1.79594 -0.00010 -0.00002 -0.00221 -0.00223 1.79372 A37 2.00739 0.00021 -0.00038 0.00144 0.00105 2.00844 A38 1.91728 0.00011 -0.00153 0.00407 0.00254 1.91982 A39 1.89041 -0.00014 0.00075 -0.00193 -0.00118 1.88923 A40 1.88974 -0.00015 0.00051 -0.00055 -0.00005 1.88969 A41 1.88400 -0.00011 0.00097 -0.00297 -0.00200 1.88200 A42 1.87015 0.00006 -0.00025 -0.00030 -0.00055 1.86960 A43 1.96020 0.00003 -0.00055 0.00046 -0.00009 1.96010 A44 1.91443 0.00042 -0.00066 0.00322 0.00256 1.91699 A45 1.95333 0.00006 -0.00040 0.00079 0.00039 1.95372 A46 1.87285 -0.00027 0.00091 -0.00270 -0.00179 1.87106 A47 1.88734 0.00004 -0.00013 0.00117 0.00104 1.88837 A48 1.87185 -0.00031 0.00097 -0.00330 -0.00234 1.86952 A49 1.95876 0.00010 -0.00017 0.00092 0.00075 1.95951 A50 1.94505 0.00002 -0.00055 0.00092 0.00037 1.94542 A51 1.92283 0.00024 -0.00017 0.00150 0.00133 1.92416 A52 1.88247 0.00001 -0.00014 0.00104 0.00090 1.88336 A53 1.87323 -0.00026 0.00068 -0.00330 -0.00262 1.87061 A54 1.87814 -0.00014 0.00041 -0.00134 -0.00092 1.87722 A55 1.95935 0.00007 0.00005 0.00059 0.00064 1.95999 A56 1.92798 0.00005 -0.00048 0.00037 -0.00011 1.92787 A57 1.93843 0.00022 -0.00067 0.00221 0.00154 1.93996 A58 1.87371 -0.00010 0.00033 -0.00139 -0.00105 1.87266 A59 1.88130 -0.00012 0.00046 -0.00076 -0.00029 1.88101 A60 1.87989 -0.00014 0.00037 -0.00124 -0.00087 1.87902 A61 2.00714 -0.00042 -0.00021 -0.00160 -0.00181 2.00533 A62 1.96903 0.00006 -0.00038 0.00127 0.00089 1.96992 A63 1.94708 -0.00006 0.00022 -0.00013 0.00008 1.94716 A64 1.86619 0.00004 0.00067 -0.00109 -0.00042 1.86577 A65 1.88557 0.00029 -0.00166 0.00425 0.00258 1.88815 A66 1.89479 -0.00023 0.00078 -0.00294 -0.00216 1.89262 A67 1.89964 -0.00011 0.00049 -0.00167 -0.00119 1.89845 A68 1.93898 0.00007 -0.00025 0.00093 0.00068 1.93966 A69 1.93459 0.00018 -0.00009 0.00113 0.00103 1.93562 A70 1.93258 0.00014 -0.00110 0.00160 0.00050 1.93307 A71 1.88140 -0.00014 0.00032 -0.00122 -0.00089 1.88050 A72 1.88185 -0.00007 0.00030 -0.00015 0.00015 1.88199 A73 1.89251 -0.00021 0.00091 -0.00248 -0.00158 1.89093 D1 -0.90911 0.00000 -0.00073 0.00023 -0.00049 -0.90960 D2 1.11211 0.00008 -0.00147 0.00215 0.00068 1.11279 D3 -3.09695 -0.00004 -0.00034 -0.00113 -0.00147 -3.09842 D4 1.19152 -0.00000 -0.00049 -0.00104 -0.00153 1.18999 D5 -3.07044 0.00008 -0.00123 0.00087 -0.00036 -3.07080 D6 -0.99632 -0.00004 -0.00010 -0.00240 -0.00251 -0.99883 D7 -3.10167 -0.00004 0.00003 -0.00208 -0.00205 -3.10372 D8 -1.08044 0.00004 -0.00071 -0.00017 -0.00088 -1.08132 D9 0.99368 -0.00008 0.00042 -0.00345 -0.00303 0.99065 D10 0.81292 0.00005 -0.00042 -0.00085 -0.00128 0.81164 D11 2.77213 -0.00011 0.00032 -0.00434 -0.00401 2.76812 D12 -1.53506 -0.00028 0.00054 -0.00840 -0.00786 -1.54293 D13 -1.28355 0.00014 -0.00084 0.00095 0.00011 -1.28344 D14 0.67566 -0.00002 -0.00010 -0.00253 -0.00263 0.67303 D15 2.65165 -0.00019 0.00012 -0.00660 -0.00648 2.64517 D16 2.98694 0.00025 -0.00164 0.00322 0.00158 2.98852 D17 -1.33703 0.00009 -0.00090 -0.00026 -0.00116 -1.33819 D18 0.63896 -0.00008 -0.00068 -0.00432 -0.00501 0.63395 D19 0.96454 -0.00005 0.00049 -0.00008 0.00041 0.96495 D20 -1.17240 0.00014 0.00160 0.00099 0.00259 -1.16981 D21 3.06526 0.00001 0.00134 -0.00004 0.00131 3.06656 D22 -1.09560 -0.00013 0.00141 -0.00179 -0.00038 -1.09598 D23 3.05065 0.00007 0.00252 -0.00072 0.00180 3.05245 D24 1.00512 -0.00007 0.00226 -0.00174 0.00052 1.00564 D25 -3.13934 -0.00002 0.00013 0.00140 0.00153 -3.13782 D26 1.00690 0.00018 0.00124 0.00247 0.00371 1.01061 D27 -1.03862 0.00004 0.00098 0.00145 0.00242 -1.03620 D28 -3.10193 0.00001 0.00466 -0.00588 -0.00122 -3.10315 D29 -1.01053 -0.00000 0.00484 -0.00605 -0.00121 -1.01174 D30 1.09062 -0.00005 0.00519 -0.00737 -0.00218 1.08844 D31 1.00008 0.00002 0.00519 -0.00750 -0.00231 0.99777 D32 3.09149 0.00001 0.00537 -0.00767 -0.00230 3.08918 D33 -1.09055 -0.00004 0.00572 -0.00899 -0.00327 -1.09382 D34 -1.01649 0.00000 0.00474 -0.00680 -0.00206 -1.01855 D35 1.07492 -0.00000 0.00492 -0.00697 -0.00205 1.07286 D36 -3.10712 -0.00005 0.00527 -0.00829 -0.00302 -3.11014 D37 -0.99629 0.00004 0.00125 0.00074 0.00200 -0.99429 D38 1.14754 -0.00001 0.00270 -0.00013 0.00257 1.15011 D39 -3.11969 -0.00004 0.00362 -0.00226 0.00136 -3.11833 D40 1.09354 0.00014 0.00164 0.00048 0.00212 1.09567 D41 -3.04582 0.00010 0.00309 -0.00039 0.00270 -3.04312 D42 -1.02986 0.00007 0.00401 -0.00252 0.00149 -1.02837 D43 -3.09002 0.00004 0.00008 0.00140 0.00148 -3.08854 D44 -0.94620 -0.00001 0.00153 0.00053 0.00205 -0.94414 D45 1.06976 -0.00004 0.00245 -0.00160 0.00085 1.07061 D46 -2.85108 0.00012 0.01009 0.00829 0.01837 -2.83271 D47 1.31387 0.00013 0.00967 0.00926 0.01894 1.33281 D48 -0.79865 0.00021 0.01096 0.00844 0.01939 -0.77925 D49 0.96339 0.00003 -0.00274 -0.00107 -0.00381 0.95958 D50 -1.10593 -0.00007 -0.00225 -0.00300 -0.00525 -1.11119 D51 -3.11127 0.00017 -0.00347 0.00263 -0.00084 -3.11212 D52 -1.14594 -0.00010 -0.00346 -0.00262 -0.00608 -1.15202 D53 3.06792 -0.00020 -0.00298 -0.00454 -0.00752 3.06040 D54 1.06258 0.00004 -0.00419 0.00108 -0.00311 1.05947 D55 3.09282 0.00008 -0.00521 0.00247 -0.00273 3.09008 D56 1.02349 -0.00002 -0.00472 0.00055 -0.00417 1.01931 D57 -0.98185 0.00022 -0.00594 0.00617 0.00024 -0.98161 D58 -0.83619 -0.00007 0.00204 0.00100 0.00304 -0.83315 D59 -2.80503 0.00002 0.00142 0.00449 0.00591 -2.79912 D60 1.49908 0.00008 0.00155 0.00677 0.00832 1.50740 D61 1.23434 0.00001 0.00116 0.00297 0.00413 1.23847 D62 -0.73450 0.00010 0.00054 0.00646 0.00700 -0.72750 D63 -2.71357 0.00016 0.00067 0.00874 0.00941 -2.70416 D64 -3.03607 -0.00010 0.00243 -0.00108 0.00135 -3.03472 D65 1.27827 -0.00001 0.00182 0.00240 0.00422 1.28250 D66 -0.70079 0.00005 0.00195 0.00468 0.00663 -0.69416 D67 0.93701 0.00005 0.01070 0.00421 0.01491 0.95191 D68 3.07392 0.00010 0.00988 0.00771 0.01759 3.09152 D69 -1.17197 0.00016 0.00916 0.00850 0.01766 -1.15431 D70 -1.34275 -0.00014 0.01124 -0.00242 0.00882 -1.33394 D71 0.79416 -0.00009 0.01042 0.00108 0.01150 0.80567 D72 2.83145 -0.00004 0.00970 0.00187 0.01157 2.84302 D73 2.94162 -0.00006 0.01108 0.00005 0.01113 2.95275 D74 -1.20465 -0.00001 0.01026 0.00355 0.01382 -1.19083 D75 0.83264 0.00004 0.00954 0.00434 0.01388 0.84653 D76 1.03221 0.00014 -0.00040 -0.00035 -0.00076 1.03145 D77 3.11321 0.00010 -0.00006 -0.00129 -0.00135 3.11186 D78 -1.09458 0.00002 0.00047 -0.00280 -0.00233 -1.09691 D79 -1.11944 -0.00005 0.00148 -0.00626 -0.00478 -1.12422 D80 0.96156 -0.00009 0.00183 -0.00720 -0.00537 0.95620 D81 3.03696 -0.00016 0.00235 -0.00870 -0.00635 3.03060 D82 -3.13849 0.00002 0.00101 -0.00407 -0.00306 -3.14155 D83 -1.05749 -0.00002 0.00136 -0.00501 -0.00365 -1.06114 D84 1.01790 -0.00010 0.00188 -0.00651 -0.00464 1.01326 D85 -1.25435 -0.00016 -0.00192 0.00127 -0.00065 -1.25499 D86 0.85911 -0.00006 -0.00262 0.00392 0.00131 0.86042 D87 2.94262 -0.00006 -0.00256 0.00382 0.00127 2.94389 D88 0.95082 0.00009 -0.00309 0.00546 0.00237 0.95319 D89 3.06428 0.00018 -0.00379 0.00811 0.00432 3.06860 D90 -1.13539 0.00018 -0.00373 0.00801 0.00428 -1.13112 D91 2.97888 -0.00009 -0.00184 0.00156 -0.00029 2.97860 D92 -1.19084 0.00000 -0.00253 0.00420 0.00167 -1.18918 D93 0.89267 0.00000 -0.00248 0.00411 0.00163 0.89429 D94 1.07798 0.00004 0.00203 0.00183 0.00387 1.08185 D95 -3.11448 -0.00000 0.00216 0.00072 0.00288 -3.11160 D96 -1.02969 -0.00000 0.00187 0.00084 0.00272 -1.02697 D97 -1.10588 -0.00006 0.00143 0.00315 0.00458 -1.10130 D98 0.98484 -0.00011 0.00156 0.00204 0.00359 0.98843 D99 3.06964 -0.00010 0.00127 0.00215 0.00343 3.07306 D100 -3.13774 0.00014 0.00049 0.00545 0.00594 -3.13180 D101 -1.04702 0.00009 0.00061 0.00434 0.00495 -1.04207 D102 1.03778 0.00009 0.00033 0.00445 0.00478 1.04256 D103 -1.20761 -0.00005 0.00372 0.00644 0.01015 -1.19746 D104 0.91870 0.00033 0.00142 0.01281 0.01423 0.93293 D105 2.99379 0.00018 0.00254 0.01003 0.01257 3.00637 Item Value Threshold Converged? Maximum Force 0.000543 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.079443 0.001800 NO RMS Displacement 0.014284 0.001200 NO Predicted change in Energy=-2.822155D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044386 0.012187 -0.038046 2 6 0 0.009068 -0.025916 1.506136 3 6 0 1.428147 0.011565 2.097492 4 6 0 2.192400 1.237642 1.573581 5 6 0 2.248727 1.245317 0.038580 6 6 0 0.874901 1.158298 -0.679770 7 1 0 1.111428 0.818342 -1.699084 8 6 0 0.100981 2.509485 -0.933519 9 6 0 -0.596305 3.106173 0.306172 10 1 0 0.107854 3.317325 1.117701 11 1 0 -1.079883 4.055123 0.040825 12 1 0 -1.377290 2.444041 0.694690 13 6 0 1.066151 3.571898 -1.504591 14 1 0 1.772663 3.938247 -0.751952 15 1 0 1.646488 3.175507 -2.347597 16 1 0 0.502783 4.439489 -1.869567 17 6 0 -0.981394 2.253110 -2.008172 18 1 0 -1.721923 1.513885 -1.684151 19 1 0 -1.523163 3.179499 -2.235338 20 1 0 -0.533876 1.891577 -2.942467 21 1 0 2.821956 0.359737 -0.264146 22 1 0 2.822138 2.109371 -0.310554 23 1 0 1.703485 2.139502 1.962501 24 1 0 3.212711 1.249229 1.978450 25 8 0 2.077044 -1.213341 1.742594 26 6 0 3.219373 -1.524270 2.509833 27 1 0 4.061433 -0.841412 2.319381 28 1 0 2.999255 -1.506159 3.589993 29 1 0 3.524708 -2.536686 2.229691 30 1 0 1.356644 0.061094 3.198625 31 1 0 -0.485301 0.881543 1.875632 32 6 0 -0.789900 -1.234865 2.009932 33 1 0 -0.848641 -1.241518 3.105790 34 1 0 -1.814902 -1.216349 1.620365 35 1 0 -0.318253 -2.170395 1.693972 36 1 0 0.476742 -0.939054 -0.374545 37 1 0 -0.985812 0.023062 -0.413836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545056 0.000000 3 C 2.544665 1.537820 0.000000 4 C 2.951787 2.523503 1.536825 0.000000 5 C 2.526975 2.964090 2.536654 1.536053 0.000000 6 C 1.554072 2.632531 3.055203 2.611454 1.552739 7 H 2.132490 3.493051 3.894251 3.471981 2.120197 8 C 2.653596 3.519747 4.145841 3.503878 2.675053 9 C 3.178321 3.408280 4.108994 3.588121 3.410074 10 H 3.501959 3.367180 3.692047 2.979637 3.168762 11 H 4.197086 4.470775 5.183672 4.582071 4.355992 12 H 2.910667 2.946375 3.969291 3.869178 3.874974 13 C 3.983252 4.808967 5.077599 4.023969 3.031970 14 H 4.348627 4.891198 4.863831 3.588530 2.846656 15 H 4.231708 5.270817 5.460496 4.407831 3.127645 16 H 4.813066 5.619517 6.016674 4.996188 4.109998 17 C 3.155211 4.304107 5.261834 4.892147 3.954558 18 H 2.843344 3.942747 5.145943 5.100104 4.336588 19 H 4.161390 5.159559 6.125313 5.664282 4.810294 20 H 3.507443 4.874591 5.725833 5.315534 4.128823 21 H 2.808346 3.345888 2.764283 2.131736 1.097490 22 H 3.491182 3.971546 3.484636 2.169435 1.094204 23 H 3.358611 2.787177 2.149918 1.097109 2.190508 24 H 3.954088 3.480287 2.175006 1.097764 2.166189 25 O 2.967203 2.396333 1.430879 2.459510 2.996354 26 C 4.351199 3.682190 2.395267 3.091828 3.836646 27 H 4.735268 4.212845 2.776869 2.893435 3.583629 28 H 4.919278 3.933801 2.645643 3.499339 4.554826 29 H 4.873606 4.380322 3.302519 4.055993 4.553312 30 H 3.492915 2.165190 1.104563 2.173366 3.490570 31 H 2.167605 1.097456 2.113615 2.718111 3.313911 32 C 2.538776 1.534183 2.545778 3.898437 4.389851 33 H 3.500426 2.184547 2.787588 4.212105 5.018548 34 H 2.777873 2.181066 3.500399 4.699227 5.007488 35 H 2.809814 2.177432 2.823773 4.234689 4.582227 36 H 1.097736 2.142312 2.814217 3.387726 2.842901 37 H 1.096650 2.162979 3.483403 3.940312 3.487238 6 7 8 9 10 6 C 0.000000 7 H 1.100234 0.000000 8 C 1.577671 2.113541 0.000000 9 C 2.632632 3.488779 1.542427 0.000000 10 H 2.912157 3.896967 2.204576 1.094991 0.000000 11 H 3.568197 4.278537 2.175496 1.097616 1.764859 12 H 2.935071 3.816644 2.200144 1.095126 1.774040 13 C 2.557805 2.760787 1.544797 2.501904 2.803490 14 H 2.922208 3.326875 2.206546 2.724699 2.579289 15 H 2.728758 2.502615 2.198134 3.475258 3.794179 16 H 3.510028 3.675897 2.182326 2.778411 3.215430 17 C 2.531620 2.556169 1.546656 2.496438 3.477082 18 H 2.806906 2.917513 2.208540 2.786357 3.801428 19 H 3.500823 3.578226 2.186664 2.706237 3.731231 20 H 2.764443 2.324835 2.195615 3.468832 4.350809 21 H 2.145102 2.279314 3.531738 4.421842 4.245371 22 H 2.198315 2.553683 2.820083 3.613823 3.296422 23 H 2.937841 3.937410 3.330441 2.994481 2.155688 24 H 3.541152 4.257383 4.444172 4.555585 3.828582 25 O 3.596897 4.111605 4.992577 5.279044 4.979471 26 C 4.781871 5.257970 6.152415 6.391911 5.921201 27 H 4.811209 5.254082 6.123320 6.428916 5.862586 28 H 5.462883 6.077955 6.707275 6.707096 6.143160 29 H 5.398088 5.702229 6.869618 7.247382 6.868832 30 H 4.059296 4.961966 4.964465 4.631717 4.061127 31 H 2.908063 3.915627 3.299280 2.724795 2.619032 32 C 3.966522 4.646236 4.845382 4.667428 4.724878 33 H 4.802102 5.583164 5.593552 5.177253 5.064625 34 H 4.261997 4.870536 4.906605 4.679346 4.950138 35 H 4.258928 4.742296 5.383376 5.463101 5.534322 36 H 2.156521 2.290344 3.513697 4.240127 4.525444 37 H 2.195845 2.585102 2.762877 3.189938 3.793926 11 12 13 14 15 11 H 0.000000 12 H 1.763965 0.000000 13 C 2.688360 3.475529 0.000000 14 H 2.962967 3.774603 1.095370 0.000000 15 H 3.729797 4.351297 1.097532 1.773069 0.000000 16 H 2.510412 3.753918 1.096953 1.764342 1.770374 17 C 2.730447 2.738367 2.487014 3.464478 2.805672 18 H 3.137778 2.577373 3.470017 4.354154 3.814098 19 H 2.478736 3.024441 2.718919 3.693048 3.171642 20 H 3.725464 3.774317 2.729662 3.782504 2.599296 21 H 5.382679 4.785118 3.865168 3.760944 3.694733 22 H 4.374378 4.331018 2.578410 2.154302 2.582313 23 H 3.887104 3.345335 3.805085 3.257073 4.433226 24 H 5.482134 4.913626 4.704687 4.093855 4.987813 25 O 6.373297 5.138771 5.870657 5.731864 6.014734 26 C 7.463861 6.338103 6.835414 6.524669 6.939488 27 H 7.456608 6.558471 6.562909 6.125088 6.614248 28 H 7.756534 6.568182 7.448378 7.070967 7.681337 29 H 8.333387 7.154961 7.569951 7.340615 7.557012 30 H 5.644522 4.407099 5.876254 5.550896 6.367429 31 H 3.713712 2.152132 4.590307 4.620178 5.257610 32 C 5.652030 3.950853 6.237128 6.399673 6.661488 33 H 6.123878 4.435789 6.934768 6.970177 7.448168 34 H 5.551902 3.800900 6.402587 6.713298 6.856701 35 H 6.486143 4.838714 6.717239 6.904345 6.983778 36 H 5.247611 4.003253 4.687547 5.060624 4.710717 37 H 4.058704 2.691324 4.241996 4.801268 4.539421 16 17 18 19 20 16 H 0.000000 17 C 2.646176 0.000000 18 H 3.680062 1.095366 0.000000 19 H 2.413674 1.096957 1.765668 0.000000 20 H 2.952563 1.097217 1.771289 1.771288 0.000000 21 H 4.959870 4.592599 4.898501 5.542266 4.558678 22 H 3.638596 4.167664 4.784335 4.871510 4.270507 23 H 4.627782 4.794552 5.042112 5.395805 5.396847 24 H 5.685833 5.872942 6.151041 6.626496 6.218114 25 O 6.890608 5.953030 5.797628 6.934153 6.197355 26 C 7.881968 7.233769 7.157953 8.193518 7.448655 27 H 7.622283 7.330341 7.417743 8.252328 7.501543 28 H 8.449254 7.830525 7.695894 8.737399 8.167047 29 H 8.637301 7.823465 7.697560 8.836983 7.926717 30 H 6.751739 6.114090 5.952284 6.895339 6.681148 31 H 5.259449 4.148644 3.821145 4.822638 4.923069 32 C 6.994271 5.324265 4.697930 6.168193 5.862290 33 H 7.671660 6.195374 5.594498 6.966206 6.818854 34 H 7.038451 5.089024 4.287499 5.854489 5.667421 35 H 7.554037 5.806292 5.191910 6.746307 6.167874 36 H 5.582517 3.871022 3.544871 4.942131 3.953232 37 H 4.882611 2.741358 2.092395 3.683709 3.176408 21 22 23 24 25 21 H 0.000000 22 H 1.750249 0.000000 23 H 3.062106 2.533588 0.000000 24 H 2.443997 2.476274 1.752313 0.000000 25 O 2.656402 3.976304 3.380748 2.722061 0.000000 26 C 3.376741 4.616896 4.002588 2.823953 1.410761 27 H 3.107036 4.142407 3.817477 2.281961 2.099718 28 H 4.285719 5.321437 4.197451 3.199187 2.085449 29 H 3.886175 5.341564 5.025434 3.807049 2.020950 30 H 3.771884 4.319427 2.442965 2.519022 2.064749 31 H 3.973523 4.150437 2.526023 3.717668 3.312378 32 C 4.556280 5.442002 4.195899 4.710903 2.879462 33 H 5.233906 6.031126 4.387682 4.895845 3.227806 34 H 5.247465 6.024202 4.874202 5.611078 3.893866 35 H 4.482935 5.674203 4.768097 4.923663 2.579877 36 H 2.683110 3.846801 4.055144 4.220272 2.668047 37 H 3.825552 4.343251 4.166367 4.985389 3.944612 26 27 28 29 30 26 C 0.000000 27 H 1.100742 0.000000 28 H 1.102509 1.784535 0.000000 29 H 1.093936 1.780470 1.785639 0.000000 30 H 2.541175 2.983869 2.303828 3.519631 0.000000 31 H 4.462595 4.882446 4.558759 5.281082 2.411681 32 C 4.050670 4.877089 4.114352 4.512082 2.774915 33 H 4.121147 4.988723 3.887260 4.644480 2.562948 34 H 5.121513 5.929631 5.209562 5.534077 3.765830 35 H 3.687533 4.619414 3.878397 3.897373 3.169985 36 H 4.022951 4.485174 4.733101 4.315620 3.813407 37 H 5.350294 5.804521 5.852343 5.821111 4.305626 31 32 33 34 35 31 H 0.000000 32 C 2.142428 0.000000 33 H 2.480462 1.097452 0.000000 34 H 2.496828 1.096693 1.772225 0.000000 35 H 3.061900 1.094303 1.771259 1.776395 0.000000 36 H 3.050148 2.716177 3.736424 3.050933 2.535149 37 H 2.495829 2.737775 3.742425 2.522202 3.114441 36 37 36 H 0.000000 37 H 1.751078 0.000000 Stoichiometry C12H24O Framework group C1[X(C12H24O)] Deg. of freedom 105 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 0.025450 0.998471 -0.808955 2 6 0 -0.950591 1.184310 0.374264 3 6 0 -1.784188 -0.085496 0.614262 4 6 0 -0.862547 -1.298142 0.818952 5 6 0 0.079149 -1.491104 -0.379144 6 6 0 0.941391 -0.255858 -0.755576 7 1 0 1.255650 -0.438046 -1.794116 8 6 0 2.315506 -0.072401 -0.002451 9 6 0 2.203778 0.458176 1.441531 10 1 0 1.602622 -0.197624 2.079920 11 1 0 3.202318 0.523879 1.892489 12 1 0 1.767897 1.462231 1.475948 13 6 0 3.082078 -1.413134 0.032166 14 1 0 2.625661 -2.134702 0.718357 15 1 0 3.127839 -1.875384 -0.962222 16 1 0 4.113221 -1.252236 0.370045 17 6 0 3.179819 0.925572 -0.808155 18 1 0 2.715995 1.915466 -0.877461 19 1 0 4.158917 1.056860 -0.331243 20 1 0 3.352897 0.564524 -1.829709 21 1 0 -0.552260 -1.714421 -1.248590 22 1 0 0.704090 -2.376001 -0.225229 23 1 0 -0.302600 -1.150954 1.750855 24 1 0 -1.460029 -2.207183 0.966418 25 8 0 -2.647393 -0.255838 -0.514133 26 6 0 -3.739066 -1.123669 -0.301137 27 1 0 -3.433137 -2.174022 -0.179482 28 1 0 -4.322698 -0.830243 0.587006 29 1 0 -4.380709 -1.050208 -1.184083 30 1 0 -2.410328 0.060935 1.512352 31 1 0 -0.372730 1.332678 1.295391 32 6 0 -1.835662 2.420733 0.170239 33 1 0 -2.502355 2.576022 1.028030 34 1 0 -1.224963 3.324171 0.053696 35 1 0 -2.458680 2.308686 -0.722393 36 1 0 -0.582189 0.926718 -1.720355 37 1 0 0.624008 1.910810 -0.918529 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3524321 0.4986459 0.4294876 Standard basis: 6-31G(d) (6D, 7F) There are 243 symmetry adapted cartesian basis functions of A symmetry. There are 243 symmetry adapted basis functions of A symmetry. 243 basis functions, 460 primitive gaussians, 243 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 917.7567808157 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 243 RedAO= T EigKep= 2.55D-03 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 Initial guess from the checkpoint file: "/scratch/webmo-13362/530571/Gau-31645.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001727 -0.000243 -0.000233 Ang= -0.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -546.952167304 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0099 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 0.000035915 -0.000033425 0.000151645 2 6 -0.000128793 0.000124475 -0.000008255 3 6 0.000046311 -0.000005493 -0.000031625 4 6 -0.000021364 -0.000141620 0.000041788 5 6 -0.000262656 -0.000084855 -0.000127370 6 6 0.000026379 0.000261226 -0.000096806 7 1 0.000012180 0.000026105 0.000017604 8 6 -0.000044381 -0.000366868 -0.000065344 9 6 0.000118371 -0.000029978 0.000028129 10 1 -0.000038776 0.000015909 0.000021845 11 1 0.000012289 -0.000057078 0.000066287 12 1 0.000062316 0.000065154 -0.000000369 13 6 0.000054495 -0.000179370 0.000114038 14 1 0.000020406 -0.000067427 -0.000027649 15 1 -0.000044667 0.000032333 0.000101537 16 1 0.000024550 -0.000090353 0.000070023 17 6 -0.000016041 0.000139238 -0.000105582 18 1 0.000046387 0.000211082 -0.000138953 19 1 0.000018542 -0.000092425 -0.000029796 20 1 -0.000115830 0.000000701 0.000037101 21 1 -0.000003231 0.000115017 -0.000024908 22 1 0.000011732 0.000093620 -0.000010697 23 1 0.000026280 0.000032956 -0.000033915 24 1 -0.000067830 0.000027979 -0.000009564 25 8 -0.000024277 0.000115958 -0.000016430 26 6 0.000145089 -0.000055853 0.000252863 27 1 -0.000159524 -0.000019353 0.000005849 28 1 -0.000033115 -0.000074721 -0.000191576 29 1 0.000073966 0.000087560 -0.000013368 30 1 0.000001201 0.000053490 -0.000125227 31 1 -0.000015473 -0.000034693 -0.000022422 32 6 0.000082290 0.000046433 0.000044629 33 1 0.000007029 -0.000018792 -0.000114575 34 1 0.000081463 -0.000026054 0.000031952 35 1 -0.000103987 0.000028079 0.000032202 36 1 -0.000063123 0.000041944 0.000054116 37 1 0.000235877 -0.000140901 0.000122820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366868 RMS 0.000095541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000499362 RMS 0.000108165 Search for a local minimum. Step number 6 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -2.46D-05 DEPred=-2.82D-05 R= 8.71D-01 TightC=F SS= 1.41D+00 RLast= 6.76D-02 DXNew= 7.1352D-01 2.0272D-01 Trust test= 8.71D-01 RLast= 6.76D-02 DXMaxT set to 4.24D-01 ITU= 1 1 -1 1 1 0 Eigenvalues --- 0.00187 0.00232 0.00238 0.00244 0.00330 Eigenvalues --- 0.00391 0.00495 0.00615 0.00668 0.01471 Eigenvalues --- 0.01694 0.02297 0.03281 0.03510 0.03772 Eigenvalues --- 0.04098 0.04355 0.04579 0.04644 0.04741 Eigenvalues --- 0.04847 0.05076 0.05181 0.05222 0.05270 Eigenvalues --- 0.05356 0.05430 0.05454 0.05455 0.05472 Eigenvalues --- 0.05481 0.05521 0.05530 0.06212 0.06231 Eigenvalues --- 0.06674 0.08004 0.08090 0.08740 0.08832 Eigenvalues --- 0.09047 0.09862 0.10097 0.10546 0.12844 Eigenvalues --- 0.14535 0.14967 0.15010 0.15411 0.15902 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16043 0.16197 0.16324 0.17411 0.18239 Eigenvalues --- 0.19935 0.23253 0.24955 0.26398 0.26778 Eigenvalues --- 0.27291 0.27368 0.27657 0.28042 0.28342 Eigenvalues --- 0.28542 0.28699 0.28876 0.29069 0.31591 Eigenvalues --- 0.31665 0.31906 0.31978 0.32052 0.32075 Eigenvalues --- 0.32098 0.32117 0.32140 0.32149 0.32170 Eigenvalues --- 0.32176 0.32181 0.32193 0.32200 0.32218 Eigenvalues --- 0.32229 0.32277 0.32292 0.32363 0.32435 Eigenvalues --- 0.32699 0.32964 0.36203 0.41841 0.42777 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-4.08565863D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.24520 0.20875 -0.30141 -0.19696 0.04441 Iteration 1 RMS(Cart)= 0.01012109 RMS(Int)= 0.00009457 Iteration 2 RMS(Cart)= 0.00011490 RMS(Int)= 0.00000534 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91973 -0.00011 -0.00037 -0.00011 -0.00048 2.91925 R2 2.93677 0.00005 -0.00175 0.00106 -0.00069 2.93607 R3 2.07442 -0.00008 0.00131 -0.00119 0.00013 2.07455 R4 2.07237 -0.00026 0.00099 -0.00121 -0.00022 2.07215 R5 2.90606 -0.00007 -0.00133 0.00113 -0.00020 2.90586 R6 2.07389 -0.00003 0.00134 -0.00111 0.00023 2.07412 R7 2.89919 -0.00006 0.00045 -0.00046 -0.00001 2.89917 R8 2.90418 -0.00013 0.00068 -0.00107 -0.00038 2.90380 R9 2.70397 -0.00005 0.00048 0.00012 0.00060 2.70457 R10 2.08732 -0.00012 0.00079 -0.00114 -0.00035 2.08698 R11 2.90272 -0.00005 0.00036 -0.00008 0.00028 2.90300 R12 2.07324 0.00000 0.00109 -0.00084 0.00025 2.07349 R13 2.07447 -0.00007 0.00116 -0.00081 0.00034 2.07482 R14 2.93425 -0.00029 -0.00039 -0.00024 -0.00063 2.93362 R15 2.07396 -0.00009 0.00129 -0.00119 0.00010 2.07406 R16 2.06775 0.00008 0.00097 -0.00069 0.00029 2.06803 R17 2.07914 -0.00002 0.00200 -0.00150 0.00050 2.07964 R18 2.98137 -0.00042 -0.00275 0.00107 -0.00168 2.97969 R19 2.91476 0.00002 -0.00037 -0.00003 -0.00039 2.91437 R20 2.91924 -0.00027 0.00129 -0.00109 0.00020 2.91944 R21 2.92276 0.00017 -0.00047 0.00041 -0.00006 2.92270 R22 2.06923 -0.00001 0.00100 -0.00090 0.00011 2.06934 R23 2.07419 -0.00007 0.00105 -0.00089 0.00016 2.07435 R24 2.06949 -0.00008 0.00139 -0.00124 0.00015 2.06964 R25 2.06995 -0.00003 0.00119 -0.00098 0.00021 2.07015 R26 2.07403 -0.00011 0.00106 -0.00108 -0.00002 2.07401 R27 2.07294 -0.00011 0.00093 -0.00093 -0.00001 2.07293 R28 2.06994 -0.00022 0.00132 -0.00132 0.00000 2.06994 R29 2.07295 -0.00008 0.00088 -0.00083 0.00006 2.07301 R30 2.07344 -0.00008 0.00122 -0.00109 0.00013 2.07357 R31 2.66595 0.00006 0.00026 -0.00045 -0.00020 2.66576 R32 2.08010 -0.00014 0.00085 -0.00069 0.00016 2.08026 R33 2.08344 -0.00018 0.00085 -0.00102 -0.00017 2.08327 R34 2.06724 -0.00006 0.00102 -0.00086 0.00016 2.06740 R35 2.07388 -0.00012 0.00112 -0.00106 0.00005 2.07394 R36 2.07245 -0.00009 0.00106 -0.00101 0.00004 2.07249 R37 2.06793 -0.00008 0.00137 -0.00124 0.00013 2.06807 A1 2.02985 -0.00006 -0.00148 0.00059 -0.00092 2.02893 A2 1.86920 0.00008 0.00079 -0.00086 -0.00007 1.86914 A3 1.89784 -0.00012 0.00072 -0.00029 0.00044 1.89828 A4 1.87759 -0.00001 0.00050 -0.00017 0.00034 1.87794 A5 1.93180 0.00015 -0.00011 0.00072 0.00063 1.93243 A6 1.84787 -0.00004 -0.00031 -0.00011 -0.00043 1.84745 A7 1.94188 0.00002 -0.00015 -0.00019 -0.00036 1.94153 A8 1.90329 0.00001 0.00038 -0.00060 -0.00022 1.90307 A9 1.93856 -0.00002 0.00033 0.00004 0.00038 1.93894 A10 1.84010 -0.00002 0.00045 0.00002 0.00048 1.84058 A11 1.95357 0.00001 -0.00041 0.00038 -0.00002 1.95355 A12 1.88224 -0.00000 -0.00060 0.00034 -0.00026 1.88198 A13 1.92543 -0.00000 -0.00105 0.00181 0.00074 1.92618 A14 1.87784 0.00012 -0.00150 0.00294 0.00143 1.87927 A15 1.90150 -0.00005 -0.00060 0.00068 0.00008 1.90158 A16 1.95291 -0.00011 0.00054 -0.00344 -0.00290 1.95001 A17 1.91374 0.00001 0.00145 -0.00106 0.00039 1.91413 A18 1.89125 0.00003 0.00112 -0.00081 0.00031 1.89157 A19 1.94217 -0.00001 0.00071 -0.00012 0.00057 1.94274 A20 1.88952 0.00006 0.00158 -0.00062 0.00095 1.89047 A21 1.92293 -0.00001 0.00066 -0.00102 -0.00035 1.92257 A22 1.94603 -0.00005 -0.00144 0.00128 -0.00017 1.94586 A23 1.91179 0.00003 0.00011 -0.00073 -0.00062 1.91117 A24 1.84916 -0.00001 -0.00169 0.00127 -0.00042 1.84873 A25 2.01484 -0.00001 -0.00019 0.00059 0.00037 2.01521 A26 1.86582 0.00002 0.00043 0.00003 0.00048 1.86630 A27 1.91986 0.00000 -0.00062 -0.00040 -0.00101 1.91885 A28 1.86429 0.00003 0.00122 -0.00039 0.00083 1.86512 A29 1.93939 -0.00004 0.00111 -0.00109 0.00004 1.93942 A30 1.84987 -0.00001 -0.00211 0.00141 -0.00071 1.84916 A31 1.89983 0.00004 -0.00039 -0.00007 -0.00049 1.89934 A32 1.84375 -0.00004 0.00101 -0.00012 0.00089 1.84464 A33 2.02181 0.00038 -0.00118 0.00221 0.00104 2.02286 A34 1.82939 0.00006 0.00084 -0.00059 0.00025 1.82964 A35 2.04928 -0.00050 0.00007 -0.00199 -0.00193 2.04735 A36 1.79372 0.00008 0.00013 0.00047 0.00059 1.79431 A37 2.00844 -0.00011 -0.00163 0.00081 -0.00083 2.00761 A38 1.91982 -0.00027 0.00110 -0.00307 -0.00197 1.91785 A39 1.88923 0.00036 0.00023 0.00248 0.00270 1.89193 A40 1.88969 0.00013 0.00087 -0.00120 -0.00032 1.88937 A41 1.88200 -0.00004 0.00001 0.00079 0.00079 1.88280 A42 1.86960 -0.00006 -0.00055 0.00025 -0.00030 1.86930 A43 1.96010 0.00005 -0.00095 0.00068 -0.00026 1.95984 A44 1.91699 0.00006 0.00229 -0.00105 0.00123 1.91823 A45 1.95372 0.00002 0.00022 -0.00021 0.00000 1.95373 A46 1.87106 -0.00005 -0.00088 0.00038 -0.00050 1.87056 A47 1.88837 -0.00004 0.00054 -0.00039 0.00015 1.88852 A48 1.86952 -0.00004 -0.00130 0.00062 -0.00068 1.86883 A49 1.95951 -0.00002 0.00061 -0.00039 0.00022 1.95973 A50 1.94542 0.00001 0.00018 -0.00030 -0.00012 1.94530 A51 1.92416 -0.00004 0.00112 -0.00069 0.00043 1.92460 A52 1.88336 -0.00002 0.00088 -0.00074 0.00013 1.88350 A53 1.87061 0.00004 -0.00217 0.00145 -0.00073 1.86989 A54 1.87722 0.00003 -0.00076 0.00078 0.00002 1.87724 A55 1.95999 0.00014 0.00122 -0.00024 0.00098 1.96097 A56 1.92787 0.00002 -0.00058 0.00012 -0.00047 1.92740 A57 1.93996 0.00009 0.00087 -0.00003 0.00083 1.94080 A58 1.87266 -0.00010 -0.00087 0.00001 -0.00086 1.87179 A59 1.88101 -0.00010 0.00001 -0.00008 -0.00008 1.88093 A60 1.87902 -0.00007 -0.00076 0.00024 -0.00051 1.87851 A61 2.00533 -0.00012 -0.00040 -0.00089 -0.00129 2.00404 A62 1.96992 -0.00012 0.00190 -0.00190 -0.00000 1.96992 A63 1.94716 -0.00006 0.00041 -0.00040 0.00000 1.94716 A64 1.86577 0.00011 -0.00156 0.00204 0.00048 1.86624 A65 1.88815 0.00008 0.00206 -0.00157 0.00048 1.88863 A66 1.89262 -0.00001 -0.00194 0.00121 -0.00073 1.89190 A67 1.89845 0.00001 -0.00110 0.00082 -0.00028 1.89817 A68 1.93966 0.00001 0.00052 -0.00026 0.00026 1.93992 A69 1.93562 0.00000 0.00067 -0.00021 0.00046 1.93608 A70 1.93307 0.00010 0.00004 -0.00007 -0.00003 1.93304 A71 1.88050 -0.00001 -0.00052 0.00017 -0.00035 1.88015 A72 1.88199 -0.00004 0.00019 -0.00002 0.00017 1.88216 A73 1.89093 -0.00006 -0.00096 0.00042 -0.00054 1.89039 D1 -0.90960 0.00006 -0.00544 0.00236 -0.00308 -0.91269 D2 1.11279 0.00005 -0.00475 0.00191 -0.00284 1.10995 D3 -3.09842 0.00004 -0.00505 0.00198 -0.00307 -3.10149 D4 1.18999 0.00007 -0.00516 0.00188 -0.00328 1.18670 D5 -3.07080 0.00006 -0.00447 0.00143 -0.00304 -3.07384 D6 -0.99883 0.00005 -0.00476 0.00150 -0.00327 -1.00210 D7 -3.10372 -0.00000 -0.00477 0.00117 -0.00360 -3.10732 D8 -1.08132 -0.00001 -0.00408 0.00073 -0.00336 -1.08468 D9 0.99065 -0.00002 -0.00438 0.00079 -0.00359 0.98707 D10 0.81164 -0.00001 0.00430 -0.00054 0.00376 0.81540 D11 2.76812 0.00006 0.00557 -0.00130 0.00426 2.77238 D12 -1.54293 0.00032 0.00578 0.00033 0.00610 -1.53683 D13 -1.28344 -0.00006 0.00387 0.00031 0.00418 -1.27926 D14 0.67303 0.00000 0.00514 -0.00045 0.00469 0.67772 D15 2.64517 0.00026 0.00535 0.00118 0.00653 2.65170 D16 2.98852 -0.00008 0.00401 0.00015 0.00417 2.99269 D17 -1.33819 -0.00002 0.00528 -0.00061 0.00467 -1.33352 D18 0.63395 0.00024 0.00549 0.00102 0.00651 0.64046 D19 0.96495 0.00001 0.00198 -0.00228 -0.00031 0.96464 D20 -1.16981 0.00007 0.00292 -0.00103 0.00188 -1.16793 D21 3.06656 -0.00001 0.00273 -0.00205 0.00068 3.06724 D22 -1.09598 0.00000 0.00134 -0.00148 -0.00014 -1.09612 D23 3.05245 0.00006 0.00228 -0.00023 0.00205 3.05450 D24 1.00564 -0.00001 0.00209 -0.00125 0.00085 1.00649 D25 -3.13782 0.00001 0.00199 -0.00209 -0.00010 -3.13792 D26 1.01061 0.00007 0.00293 -0.00084 0.00209 1.01270 D27 -1.03620 -0.00001 0.00275 -0.00186 0.00089 -1.03531 D28 -3.10315 0.00001 0.00017 -0.00052 -0.00036 -3.10351 D29 -1.01174 0.00000 0.00031 -0.00063 -0.00033 -1.01207 D30 1.08844 -0.00001 -0.00044 -0.00029 -0.00073 1.08771 D31 0.99777 -0.00001 0.00041 -0.00059 -0.00017 0.99761 D32 3.08918 -0.00002 0.00055 -0.00069 -0.00013 3.08905 D33 -1.09382 -0.00003 -0.00019 -0.00035 -0.00053 -1.09436 D34 -1.01855 0.00001 0.00045 -0.00102 -0.00057 -1.01912 D35 1.07286 -0.00000 0.00059 -0.00112 -0.00054 1.07233 D36 -3.11014 -0.00001 -0.00016 -0.00078 -0.00094 -3.11108 D37 -0.99429 -0.00002 0.00151 0.00165 0.00316 -0.99113 D38 1.15011 -0.00005 0.00122 0.00274 0.00397 1.15407 D39 -3.11833 -0.00004 0.00045 0.00336 0.00381 -3.11452 D40 1.09567 0.00006 -0.00075 0.00431 0.00357 1.09923 D41 -3.04312 0.00003 -0.00103 0.00541 0.00437 -3.03875 D42 -1.02837 0.00004 -0.00181 0.00603 0.00421 -1.02416 D43 -3.08854 0.00003 0.00200 0.00035 0.00235 -3.08619 D44 -0.94414 0.00001 0.00171 0.00144 0.00315 -0.94099 D45 1.07061 0.00001 0.00093 0.00206 0.00299 1.07360 D46 -2.83271 0.00008 0.01569 0.00449 0.02018 -2.81253 D47 1.33281 0.00007 0.01767 0.00242 0.02009 1.35290 D48 -0.77925 0.00011 0.01477 0.00645 0.02121 -0.75804 D49 0.95958 0.00006 -0.00186 -0.00061 -0.00248 0.95710 D50 -1.11119 0.00001 -0.00359 -0.00050 -0.00410 -1.11528 D51 -3.11212 0.00001 -0.00103 -0.00197 -0.00301 -3.11512 D52 -1.15202 0.00003 -0.00337 -0.00061 -0.00398 -1.15599 D53 3.06040 -0.00002 -0.00510 -0.00050 -0.00559 3.05481 D54 1.05947 -0.00002 -0.00254 -0.00197 -0.00450 1.05497 D55 3.09008 0.00006 -0.00048 -0.00248 -0.00297 3.08711 D56 1.01931 0.00000 -0.00222 -0.00237 -0.00459 1.01473 D57 -0.98161 0.00000 0.00035 -0.00384 -0.00350 -0.98511 D58 -0.83315 -0.00005 -0.00094 -0.00010 -0.00104 -0.83420 D59 -2.79912 -0.00005 -0.00232 0.00035 -0.00198 -2.80110 D60 1.50740 0.00007 -0.00307 0.00118 -0.00189 1.50551 D61 1.23847 -0.00000 0.00036 0.00002 0.00037 1.23884 D62 -0.72750 -0.00000 -0.00102 0.00047 -0.00056 -0.72806 D63 -2.70416 0.00012 -0.00177 0.00130 -0.00047 -2.70463 D64 -3.03472 -0.00001 -0.00089 0.00091 0.00002 -3.03470 D65 1.28250 -0.00001 -0.00228 0.00136 -0.00091 1.28159 D66 -0.69416 0.00011 -0.00302 0.00219 -0.00083 -0.69499 D67 0.95191 -0.00005 0.00041 -0.00165 -0.00125 0.95067 D68 3.09152 -0.00017 0.00125 -0.00506 -0.00382 3.08770 D69 -1.15431 -0.00019 0.00133 -0.00504 -0.00372 -1.15803 D70 -1.33394 0.00001 0.00229 -0.00182 0.00048 -1.33346 D71 0.80567 -0.00011 0.00313 -0.00524 -0.00210 0.80357 D72 2.84302 -0.00013 0.00321 -0.00521 -0.00200 2.84103 D73 2.95275 0.00013 0.00116 -0.00045 0.00071 2.95346 D74 -1.19083 0.00001 0.00201 -0.00387 -0.00187 -1.19270 D75 0.84653 -0.00001 0.00208 -0.00384 -0.00177 0.84476 D76 1.03145 -0.00023 -0.00351 0.00178 -0.00174 1.02972 D77 3.11186 -0.00023 -0.00369 0.00199 -0.00170 3.11016 D78 -1.09691 -0.00022 -0.00368 0.00194 -0.00174 -1.09866 D79 -1.12422 0.00010 -0.00450 0.00617 0.00167 -1.12255 D80 0.95620 0.00011 -0.00468 0.00638 0.00171 0.95790 D81 3.03060 0.00011 -0.00467 0.00633 0.00167 3.03227 D82 -3.14155 0.00013 -0.00430 0.00608 0.00177 -3.13978 D83 -1.06114 0.00013 -0.00448 0.00629 0.00181 -1.05933 D84 1.01326 0.00014 -0.00447 0.00624 0.00177 1.01503 D85 -1.25499 0.00019 -0.00323 0.00843 0.00520 -1.24979 D86 0.86042 0.00016 -0.00155 0.00699 0.00544 0.86586 D87 2.94389 0.00018 -0.00164 0.00732 0.00568 2.94956 D88 0.95319 -0.00004 -0.00394 0.00653 0.00260 0.95578 D89 3.06860 -0.00007 -0.00225 0.00509 0.00284 3.07144 D90 -1.13112 -0.00005 -0.00235 0.00542 0.00307 -1.12804 D91 2.97860 -0.00006 -0.00377 0.00698 0.00321 2.98180 D92 -1.18918 -0.00009 -0.00209 0.00554 0.00345 -1.18573 D93 0.89429 -0.00007 -0.00218 0.00587 0.00368 0.89798 D94 1.08185 0.00012 0.00987 -0.00013 0.00974 1.09159 D95 -3.11160 0.00009 0.00917 -0.00019 0.00898 -3.10263 D96 -1.02697 0.00008 0.00840 0.00017 0.00857 -1.01841 D97 -1.10130 0.00006 0.01173 -0.00316 0.00857 -1.09274 D98 0.98843 0.00003 0.01103 -0.00323 0.00780 0.99623 D99 3.07306 0.00002 0.01026 -0.00287 0.00739 3.08045 D100 -3.13180 -0.00004 0.01099 -0.00230 0.00869 -3.12311 D101 -1.04207 -0.00007 0.01029 -0.00236 0.00793 -1.03414 D102 1.04256 -0.00008 0.00952 -0.00200 0.00752 1.05008 D103 -1.19746 0.00015 0.00314 0.01073 0.01387 -1.18359 D104 0.93293 0.00012 0.00750 0.00699 0.01449 0.94742 D105 3.00637 0.00016 0.00543 0.00902 0.01445 3.02082 Item Value Threshold Converged? Maximum Force 0.000499 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.082865 0.001800 NO RMS Displacement 0.010116 0.001200 NO Predicted change in Energy=-1.851597D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047087 0.009379 -0.041530 2 6 0 0.012614 -0.024913 1.502507 3 6 0 1.432089 0.015051 2.092475 4 6 0 2.195972 1.239652 1.565173 5 6 0 2.248176 1.246548 0.029873 6 6 0 0.873116 1.157200 -0.685098 7 1 0 1.107752 0.818958 -1.705705 8 6 0 0.098180 2.507675 -0.933957 9 6 0 -0.595154 3.100728 0.309432 10 1 0 0.111651 3.308656 1.119566 11 1 0 -1.079293 4.051060 0.049767 12 1 0 -1.375589 2.437837 0.697984 13 6 0 1.064247 3.570781 -1.502500 14 1 0 1.774811 3.930901 -0.750512 15 1 0 1.640017 3.177688 -2.350154 16 1 0 0.502404 4.442492 -1.859919 17 6 0 -0.986098 2.257540 -2.008116 18 1 0 -1.732890 1.524883 -1.683550 19 1 0 -1.520870 3.187768 -2.236319 20 1 0 -0.542060 1.891677 -2.942464 21 1 0 2.823253 0.362617 -0.274361 22 1 0 2.819205 2.111954 -0.320291 23 1 0 1.710320 2.143084 1.954908 24 1 0 3.217806 1.249860 1.966716 25 8 0 2.084250 -1.208849 1.738810 26 6 0 3.212373 -1.527051 2.523693 27 1 0 4.053924 -0.835774 2.363231 28 1 0 2.969797 -1.530743 3.599087 29 1 0 3.530573 -2.532129 2.231383 30 1 0 1.361627 0.066559 3.193400 31 1 0 -0.482510 0.883170 1.869816 32 6 0 -0.785118 -1.233011 2.010266 33 1 0 -0.842895 -1.237083 3.106216 34 1 0 -1.810638 -1.216564 1.621904 35 1 0 -0.313384 -2.169123 1.695915 36 1 0 0.483117 -0.941067 -0.375746 37 1 0 -0.983037 0.014871 -0.417300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544802 0.000000 3 C 2.544060 1.537716 0.000000 4 C 2.951740 2.523906 1.536623 0.000000 5 C 2.525960 2.963612 2.537106 1.536202 0.000000 6 C 1.553704 2.631248 3.054810 2.611601 1.552403 7 H 2.133051 3.493432 3.895848 3.472729 2.120290 8 C 2.653398 3.515349 4.141471 3.500609 2.672432 9 C 3.176805 3.400359 4.100045 3.582021 3.405975 10 H 3.498220 3.356953 3.679395 2.970477 3.162982 11 H 4.196695 4.462764 5.173883 4.574694 4.351750 12 H 2.910034 2.939302 3.962014 3.865709 3.872623 13 C 3.981536 4.802604 5.069750 4.015667 3.025213 14 H 4.343503 4.881587 4.851176 3.575275 2.835283 15 H 4.231471 5.267645 5.457330 4.403959 3.124690 16 H 4.813143 5.612798 6.007326 4.985741 4.102815 17 C 3.160563 4.304821 5.262246 4.891836 3.954243 18 H 2.856799 3.949634 5.153159 5.106027 4.343060 19 H 4.168662 5.162529 6.125729 5.662279 4.807251 20 H 3.507928 4.872242 5.724474 5.314202 4.127517 21 H 2.808217 3.347705 2.767318 2.132266 1.097546 22 H 3.490439 3.970610 3.484613 2.168941 1.094357 23 H 3.362261 2.790534 2.150549 1.097242 2.190621 24 H 3.952885 3.480487 2.174708 1.097947 2.165999 25 O 2.967107 2.397754 1.431196 2.457192 2.996049 26 C 4.354311 3.679361 2.394459 3.099432 3.852488 27 H 4.748884 4.210763 2.769698 2.897633 3.611280 28 H 4.916126 3.925316 2.650264 3.522882 4.579668 29 H 4.874431 4.381031 3.303189 4.056024 4.557366 30 H 3.492285 2.165023 1.104380 2.173339 3.490880 31 H 2.167308 1.097578 2.113977 2.719219 3.312714 32 C 2.538890 1.534176 2.545668 3.898598 4.389879 33 H 3.500578 2.184751 2.787663 4.212332 5.018668 34 H 2.778686 2.181407 3.500513 4.699908 5.007540 35 H 2.809720 2.177457 2.823925 4.234820 4.583022 36 H 1.097803 2.142089 2.811908 3.384756 2.840003 37 H 1.096535 2.162998 3.483074 3.941621 3.486793 6 7 8 9 10 6 C 0.000000 7 H 1.100500 0.000000 8 C 1.576782 2.113432 0.000000 9 C 2.631009 3.488142 1.542219 0.000000 10 H 2.909537 3.895249 2.204248 1.095046 0.000000 11 H 3.567401 4.279173 2.176279 1.097700 1.764648 12 H 2.934216 3.816474 2.200023 1.095206 1.774244 13 C 2.555397 2.759658 1.544902 2.501532 2.802032 14 H 2.917319 3.322883 2.206879 2.725692 2.578852 15 H 2.728172 2.502444 2.198134 3.474954 3.793681 16 H 3.508672 3.676986 2.182732 2.776877 3.211792 17 C 2.533339 2.558355 1.546624 2.496965 3.477398 18 H 2.814847 2.927126 2.209205 2.783830 3.800216 19 H 3.501523 3.578053 2.186320 2.710235 3.733859 20 H 2.763672 2.324259 2.196239 3.469791 4.351467 21 H 2.145484 2.280337 3.530208 4.418549 4.239689 22 H 2.198158 2.553483 2.817296 3.609996 3.291828 23 H 2.939814 3.939096 3.328282 2.989964 2.147579 24 H 3.540942 4.257309 4.441629 4.550931 3.821583 25 O 3.597272 4.114637 4.990062 5.272077 4.968145 26 C 4.793085 5.274561 6.158941 6.388784 5.913553 27 H 4.835472 5.289074 6.139870 6.428691 5.853590 28 H 5.474974 6.093366 6.715913 6.706805 6.143028 29 H 5.401767 5.709686 6.870250 7.241865 6.858567 30 H 4.058434 4.963042 4.958873 4.620871 4.046532 31 H 2.905236 3.913745 3.292015 2.713863 2.607468 32 C 3.965833 4.647792 4.841631 4.659423 4.714264 33 H 4.801182 5.584525 5.588545 5.167203 5.051899 34 H 4.261402 4.871687 4.903669 4.673221 4.942182 35 H 4.259275 4.745447 5.381268 5.456470 5.524391 36 H 2.156507 2.292738 3.514769 4.238897 4.520409 37 H 2.195890 2.584171 2.765870 3.193917 3.795961 11 12 13 14 15 11 H 0.000000 12 H 1.763651 0.000000 13 C 2.689789 3.475413 0.000000 14 H 2.966613 3.775234 1.095479 0.000000 15 H 3.730555 4.351138 1.097520 1.773233 0.000000 16 H 2.510356 3.753447 1.096949 1.763953 1.770374 17 C 2.731352 2.739925 2.486799 3.464726 2.803595 18 H 3.132594 2.575433 3.470224 4.354704 3.814790 19 H 2.483234 3.032101 2.714410 3.690715 3.162952 20 H 3.728941 3.774378 2.733699 3.785629 2.601176 21 H 5.379548 4.783541 3.859371 3.749481 3.692369 22 H 4.369824 4.328900 2.570150 2.141125 2.578103 23 H 3.879674 3.345081 3.795971 3.243415 4.428194 24 H 5.475991 4.911236 4.696802 4.080875 4.984105 25 O 6.366123 5.133432 5.864415 5.719223 6.013209 26 C 7.460162 6.332688 6.841971 6.525047 6.954226 27 H 7.455412 6.555088 6.580256 6.132776 6.644608 28 H 7.755599 6.561128 7.462094 7.083541 7.702668 29 H 8.327586 7.149986 7.567705 7.331109 7.560866 30 H 5.631764 4.398000 5.866812 5.536994 6.362988 31 H 3.701926 2.141908 4.581291 4.609802 5.251483 32 C 5.643713 3.942824 6.231861 6.390705 6.659489 33 H 6.112465 4.425877 6.927699 6.959511 7.444933 34 H 5.545660 3.794410 6.398870 6.706728 6.855196 35 H 6.479745 4.832000 6.713734 6.896075 6.983898 36 H 5.248192 4.003084 4.686583 5.054206 4.711777 37 H 4.064263 2.696056 4.244234 4.801254 4.540897 16 17 18 19 20 16 H 0.000000 17 C 2.647946 0.000000 18 H 3.679686 1.095366 0.000000 19 H 2.410321 1.096987 1.765132 0.000000 20 H 2.961329 1.097284 1.771292 1.771034 0.000000 21 H 4.954364 4.594323 4.908678 5.540953 4.558743 22 H 3.628971 4.165367 4.787974 4.864646 4.268772 23 H 4.615110 4.794719 5.047399 5.394287 5.396357 24 H 5.675336 5.872608 6.157067 6.623899 6.216797 25 O 6.884094 5.956707 5.810026 6.937491 6.198798 26 C 7.886408 7.244832 7.174317 8.203098 7.460720 27 H 7.635992 7.353849 7.445559 8.271824 7.530767 28 H 8.459805 7.838426 7.704438 8.745421 8.175450 29 H 8.634460 7.830364 7.712982 8.842774 7.932534 30 H 6.739665 6.112936 5.957129 6.894387 6.678616 31 H 5.248786 4.144979 3.821211 4.821795 4.917181 32 C 6.989090 5.326512 4.706222 6.173985 5.861082 33 H 7.663544 6.195910 5.600215 6.970053 6.816610 34 H 7.035494 5.091789 4.295067 5.862422 5.666031 35 H 7.551352 5.811001 5.203985 6.754018 6.169031 36 H 5.584429 3.879989 3.563979 4.952269 3.957710 37 H 4.887894 2.749594 2.108508 3.696670 3.176998 21 22 23 24 25 21 H 0.000000 22 H 1.749945 0.000000 23 H 3.062404 2.531230 0.000000 24 H 2.442396 2.476386 1.752285 0.000000 25 O 2.658663 3.975901 3.379641 2.717010 0.000000 26 C 3.398730 4.635211 4.006191 2.832223 1.410657 27 H 3.147631 4.173118 3.812191 2.281707 2.099691 28 H 4.313917 5.352890 4.217417 3.233867 2.085290 29 H 3.893406 5.346456 5.024677 3.804118 2.021274 30 H 3.774833 4.319051 2.442827 2.519992 2.065111 31 H 3.974486 4.148228 2.530440 3.719703 3.313905 32 C 4.559154 5.441638 4.198606 4.710621 2.882281 33 H 5.237173 6.030587 4.389755 4.896187 3.230909 34 H 5.250008 6.023836 4.878039 5.611363 3.896650 35 H 4.486667 5.675017 4.770490 4.922609 2.583140 36 H 2.680692 3.844648 4.055855 4.214951 2.665837 37 H 3.824814 4.343294 4.172628 4.985560 3.943926 26 27 28 29 30 26 C 0.000000 27 H 1.100827 0.000000 28 H 1.102419 1.784840 0.000000 29 H 1.094020 1.780141 1.785457 0.000000 30 H 2.532462 2.958353 2.302643 3.518947 0.000000 31 H 4.459695 4.876213 4.553655 5.282029 2.412378 32 C 4.041040 4.868132 4.088078 4.512404 2.774383 33 H 4.107142 4.969096 3.855616 4.644319 2.562616 34 H 5.112755 5.923484 5.182713 5.534503 3.765537 35 H 3.678102 4.614814 3.848229 3.898013 3.169605 36 H 4.024794 4.501527 4.725525 4.314579 3.811285 37 H 5.350554 5.816006 5.843387 5.820258 4.305493 31 32 33 34 35 31 H 0.000000 32 C 2.142316 0.000000 33 H 2.480733 1.097480 0.000000 34 H 2.496851 1.096716 1.772041 0.000000 35 H 3.061917 1.094374 1.771449 1.776124 0.000000 36 H 3.050053 2.717849 3.737646 3.054148 2.536595 37 H 2.497071 2.736687 3.741951 2.521847 3.111903 36 37 36 H 0.000000 37 H 1.750757 0.000000 Stoichiometry C12H24O Framework group C1[X(C12H24O)] Deg. of freedom 105 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 0.025217 0.998015 -0.812316 2 6 0 -0.948911 1.181337 0.372539 3 6 0 -1.781007 -0.089538 0.611420 4 6 0 -0.859067 -1.302352 0.812223 5 6 0 0.084260 -1.490921 -0.385481 6 6 0 0.944213 -0.253625 -0.759024 7 1 0 1.261612 -0.434222 -1.797167 8 6 0 2.314823 -0.070011 -0.001424 9 6 0 2.196390 0.457563 1.442902 10 1 0 1.592131 -0.199696 2.076942 11 1 0 3.192337 0.522768 1.899831 12 1 0 1.760399 1.461656 1.477330 13 6 0 3.079100 -1.412132 0.034810 14 1 0 2.616451 -2.135388 0.715200 15 1 0 3.131922 -1.871080 -0.960744 16 1 0 4.107804 -1.254451 0.381511 17 6 0 3.184974 0.927478 -0.801361 18 1 0 2.728273 1.921079 -0.864680 19 1 0 4.164793 1.049763 -0.323468 20 1 0 3.356608 0.571953 -1.825165 21 1 0 -0.545342 -1.715605 -1.255954 22 1 0 0.710951 -2.374752 -0.231475 23 1 0 -0.300096 -1.159787 1.745586 24 1 0 -1.456648 -2.212303 0.954953 25 8 0 -2.644871 -0.261709 -0.516595 26 6 0 -3.748394 -1.111574 -0.293161 27 1 0 -3.455827 -2.162229 -0.143667 28 1 0 -4.336866 -0.789974 0.581825 29 1 0 -4.381220 -1.052719 -1.183636 30 1 0 -2.406410 0.054875 1.510125 31 1 0 -0.369421 1.328870 1.292921 32 6 0 -1.835361 2.417392 0.172359 33 1 0 -2.501028 2.570591 1.031358 34 1 0 -1.226028 3.321887 0.056647 35 1 0 -2.459381 2.306734 -0.719834 36 1 0 -0.584086 0.923892 -1.722496 37 1 0 0.620622 1.912011 -0.924088 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3550276 0.4985145 0.4295526 Standard basis: 6-31G(d) (6D, 7F) There are 243 symmetry adapted cartesian basis functions of A symmetry. There are 243 symmetry adapted basis functions of A symmetry. 243 basis functions, 460 primitive gaussians, 243 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 917.8787199534 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 243 RedAO= T EigKep= 2.54D-03 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 Initial guess from the checkpoint file: "/scratch/webmo-13362/530571/Gau-31645.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000464 0.000259 0.000112 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -546.952181890 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0099 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 0.000005797 -0.000133058 0.000049414 2 6 -0.000268253 0.000127244 0.000100638 3 6 0.000245814 -0.000023131 -0.000074109 4 6 0.000078585 0.000050573 0.000097498 5 6 0.000111856 -0.000067876 -0.000066505 6 6 0.000133016 0.000057733 -0.000266878 7 1 -0.000044076 0.000009577 0.000171430 8 6 0.000131312 0.000067105 -0.000144465 9 6 -0.000134150 0.000128228 0.000132165 10 1 -0.000122358 -0.000004900 -0.000028375 11 1 0.000069117 -0.000093228 -0.000039526 12 1 0.000113246 0.000118221 -0.000033677 13 6 -0.000013631 0.000087122 0.000078208 14 1 -0.000086191 -0.000093752 -0.000112550 15 1 -0.000014765 0.000035525 0.000111241 16 1 -0.000030047 -0.000125769 0.000019834 17 6 -0.000095296 0.000081334 -0.000098530 18 1 0.000117979 0.000047714 -0.000019424 19 1 0.000018532 -0.000096121 0.000006025 20 1 -0.000063558 0.000018932 0.000112167 21 1 -0.000110950 0.000080403 0.000054556 22 1 -0.000032961 -0.000088135 0.000025224 23 1 0.000036082 -0.000059071 -0.000063529 24 1 -0.000159979 -0.000020925 -0.000032063 25 8 -0.000202461 0.000033762 0.000074360 26 6 0.000297442 -0.000178603 0.000131398 27 1 -0.000196369 0.000008589 0.000047011 28 1 -0.000004725 -0.000011395 -0.000148819 29 1 -0.000003686 0.000115364 -0.000019938 30 1 -0.000059106 0.000044400 -0.000093732 31 1 0.000102825 -0.000180585 -0.000003670 32 6 0.000081959 -0.000060277 0.000014499 33 1 0.000038355 -0.000013781 -0.000127080 34 1 0.000101017 0.000024857 0.000014532 35 1 -0.000085668 0.000049989 0.000065894 36 1 -0.000047819 0.000078548 0.000032094 37 1 0.000093116 -0.000014612 0.000034684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297442 RMS 0.000099723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201368 RMS 0.000065073 Search for a local minimum. Step number 7 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -1.46D-05 DEPred=-1.85D-05 R= 7.88D-01 TightC=F SS= 1.41D+00 RLast= 5.82D-02 DXNew= 7.1352D-01 1.7466D-01 Trust test= 7.88D-01 RLast= 5.82D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 -1 1 1 0 Eigenvalues --- 0.00183 0.00232 0.00242 0.00244 0.00324 Eigenvalues --- 0.00415 0.00486 0.00579 0.00621 0.01467 Eigenvalues --- 0.01694 0.02302 0.03314 0.03518 0.03787 Eigenvalues --- 0.04206 0.04354 0.04578 0.04711 0.04744 Eigenvalues --- 0.04967 0.05075 0.05183 0.05220 0.05286 Eigenvalues --- 0.05365 0.05428 0.05448 0.05453 0.05471 Eigenvalues --- 0.05480 0.05515 0.05623 0.06212 0.06289 Eigenvalues --- 0.06681 0.08085 0.08096 0.08820 0.08850 Eigenvalues --- 0.09099 0.09932 0.10127 0.10543 0.12915 Eigenvalues --- 0.14613 0.14984 0.15239 0.15839 0.15983 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16027 Eigenvalues --- 0.16186 0.16324 0.16587 0.17417 0.18042 Eigenvalues --- 0.21160 0.23393 0.25123 0.26569 0.27181 Eigenvalues --- 0.27359 0.27568 0.27899 0.28204 0.28398 Eigenvalues --- 0.28556 0.28875 0.28953 0.29386 0.31648 Eigenvalues --- 0.31787 0.31906 0.31980 0.32054 0.32076 Eigenvalues --- 0.32109 0.32132 0.32147 0.32153 0.32173 Eigenvalues --- 0.32180 0.32184 0.32194 0.32202 0.32224 Eigenvalues --- 0.32265 0.32286 0.32308 0.32349 0.32462 Eigenvalues --- 0.32888 0.33375 0.36900 0.41829 0.42813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-8.73084529D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03139 0.17758 -0.07771 -0.08298 -0.06997 RFO-DIIS coefs: 0.02169 Iteration 1 RMS(Cart)= 0.00475315 RMS(Int)= 0.00003127 Iteration 2 RMS(Cart)= 0.00003485 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91925 -0.00002 -0.00018 0.00009 -0.00009 2.91917 R2 2.93607 0.00014 -0.00084 0.00089 0.00004 2.93612 R3 2.07455 -0.00010 0.00052 -0.00060 -0.00008 2.07446 R4 2.07215 -0.00010 0.00043 -0.00062 -0.00018 2.07197 R5 2.90586 -0.00005 -0.00047 0.00027 -0.00020 2.90566 R6 2.07412 -0.00020 0.00045 -0.00067 -0.00022 2.07390 R7 2.89917 -0.00008 0.00020 -0.00038 -0.00018 2.89900 R8 2.90380 -0.00004 0.00016 -0.00036 -0.00020 2.90360 R9 2.70457 -0.00004 0.00012 0.00010 0.00023 2.70480 R10 2.08698 -0.00009 0.00027 -0.00053 -0.00026 2.08672 R11 2.90300 0.00001 0.00017 -0.00019 -0.00002 2.90298 R12 2.07349 -0.00009 0.00045 -0.00047 -0.00002 2.07346 R13 2.07482 -0.00016 0.00053 -0.00070 -0.00017 2.07465 R14 2.93362 0.00001 -0.00024 0.00005 -0.00019 2.93342 R15 2.07406 -0.00014 0.00055 -0.00075 -0.00019 2.07387 R16 2.06803 -0.00010 0.00040 -0.00049 -0.00009 2.06794 R17 2.07964 -0.00017 0.00089 -0.00101 -0.00012 2.07952 R18 2.97969 0.00020 -0.00123 0.00110 -0.00013 2.97956 R19 2.91437 0.00011 -0.00018 0.00029 0.00010 2.91448 R20 2.91944 -0.00019 0.00054 -0.00080 -0.00025 2.91919 R21 2.92270 0.00000 -0.00030 0.00024 -0.00007 2.92263 R22 2.06934 -0.00010 0.00035 -0.00045 -0.00010 2.06924 R23 2.07435 -0.00010 0.00044 -0.00055 -0.00010 2.07425 R24 2.06964 -0.00017 0.00053 -0.00072 -0.00019 2.06945 R25 2.07015 -0.00016 0.00050 -0.00073 -0.00023 2.06993 R26 2.07401 -0.00011 0.00039 -0.00055 -0.00016 2.07386 R27 2.07293 -0.00009 0.00036 -0.00048 -0.00013 2.07280 R28 2.06994 -0.00012 0.00059 -0.00074 -0.00014 2.06980 R29 2.07301 -0.00009 0.00035 -0.00046 -0.00011 2.07289 R30 2.07357 -0.00013 0.00049 -0.00065 -0.00016 2.07341 R31 2.66576 0.00009 0.00013 -0.00007 0.00006 2.66582 R32 2.08026 -0.00015 0.00032 -0.00051 -0.00019 2.08007 R33 2.08327 -0.00014 0.00027 -0.00054 -0.00028 2.08299 R34 2.06740 -0.00010 0.00042 -0.00052 -0.00010 2.06730 R35 2.07394 -0.00013 0.00044 -0.00062 -0.00018 2.07376 R36 2.07249 -0.00010 0.00043 -0.00055 -0.00013 2.07237 R37 2.06807 -0.00010 0.00055 -0.00063 -0.00008 2.06799 A1 2.02893 0.00009 -0.00045 0.00079 0.00033 2.02926 A2 1.86914 -0.00006 0.00008 -0.00032 -0.00025 1.86889 A3 1.89828 -0.00001 0.00057 -0.00045 0.00012 1.89841 A4 1.87794 -0.00001 0.00010 -0.00021 -0.00012 1.87782 A5 1.93243 -0.00003 -0.00002 0.00013 0.00012 1.93256 A6 1.84745 0.00001 -0.00028 -0.00001 -0.00029 1.84716 A7 1.94153 -0.00005 0.00001 -0.00016 -0.00015 1.94138 A8 1.90307 0.00003 0.00016 0.00027 0.00043 1.90350 A9 1.93894 0.00004 0.00017 -0.00017 0.00001 1.93895 A10 1.84058 0.00001 0.00023 -0.00015 0.00008 1.84066 A11 1.95355 -0.00002 -0.00010 -0.00028 -0.00038 1.95318 A12 1.88198 -0.00001 -0.00049 0.00054 0.00005 1.88202 A13 1.92618 0.00005 -0.00032 0.00054 0.00021 1.92639 A14 1.87927 -0.00002 -0.00027 0.00064 0.00037 1.87964 A15 1.90158 -0.00005 -0.00019 -0.00031 -0.00050 1.90107 A16 1.95001 -0.00002 -0.00020 -0.00058 -0.00078 1.94923 A17 1.91413 0.00001 0.00055 -0.00036 0.00019 1.91432 A18 1.89157 0.00003 0.00043 0.00008 0.00051 1.89208 A19 1.94274 -0.00003 0.00028 -0.00027 -0.00000 1.94274 A20 1.89047 0.00006 0.00078 -0.00009 0.00069 1.89117 A21 1.92257 -0.00005 0.00032 -0.00069 -0.00037 1.92220 A22 1.94586 -0.00002 -0.00056 0.00037 -0.00019 1.94567 A23 1.91117 0.00004 0.00003 -0.00012 -0.00009 1.91108 A24 1.84873 -0.00000 -0.00087 0.00084 -0.00004 1.84870 A25 2.01521 0.00006 0.00012 -0.00005 0.00007 2.01528 A26 1.86630 -0.00005 0.00015 -0.00037 -0.00022 1.86608 A27 1.91885 0.00000 -0.00029 0.00019 -0.00010 1.91875 A28 1.86512 -0.00001 0.00046 -0.00042 0.00004 1.86516 A29 1.93942 -0.00003 0.00061 -0.00026 0.00035 1.93978 A30 1.84916 0.00002 -0.00118 0.00098 -0.00019 1.84896 A31 1.89934 -0.00014 0.00006 -0.00048 -0.00043 1.89891 A32 1.84464 0.00000 0.00000 -0.00033 -0.00032 1.84432 A33 2.02286 0.00007 -0.00015 0.00062 0.00048 2.02333 A34 1.82964 0.00001 -0.00007 -0.00012 -0.00019 1.82945 A35 2.04735 0.00012 0.00043 -0.00001 0.00041 2.04776 A36 1.79431 -0.00006 -0.00033 0.00025 -0.00008 1.79423 A37 2.00761 0.00015 -0.00028 0.00077 0.00049 2.00810 A38 1.91785 0.00000 0.00058 -0.00058 0.00000 1.91785 A39 1.89193 -0.00007 -0.00001 0.00038 0.00037 1.89230 A40 1.88937 -0.00010 0.00022 -0.00067 -0.00045 1.88892 A41 1.88280 -0.00005 -0.00026 0.00003 -0.00023 1.88256 A42 1.86930 0.00005 -0.00027 0.00004 -0.00023 1.86907 A43 1.95984 0.00012 -0.00028 0.00063 0.00036 1.96020 A44 1.91823 -0.00013 0.00108 -0.00118 -0.00011 1.91812 A45 1.95373 0.00004 0.00014 0.00003 0.00017 1.95389 A46 1.87056 0.00000 -0.00055 0.00039 -0.00016 1.87040 A47 1.88852 -0.00006 0.00032 -0.00038 -0.00007 1.88845 A48 1.86883 0.00003 -0.00077 0.00054 -0.00023 1.86861 A49 1.95973 -0.00001 0.00030 -0.00022 0.00008 1.95981 A50 1.94530 0.00004 0.00011 -0.00003 0.00008 1.94539 A51 1.92460 -0.00011 0.00053 -0.00079 -0.00026 1.92434 A52 1.88350 -0.00003 0.00039 -0.00046 -0.00007 1.88343 A53 1.86989 0.00008 -0.00104 0.00108 0.00003 1.86992 A54 1.87724 0.00004 -0.00036 0.00050 0.00014 1.87738 A55 1.96097 -0.00007 0.00050 -0.00058 -0.00007 1.96090 A56 1.92740 0.00006 -0.00021 0.00041 0.00020 1.92760 A57 1.94080 0.00001 0.00051 -0.00022 0.00029 1.94109 A58 1.87179 0.00001 -0.00044 0.00026 -0.00018 1.87162 A59 1.88093 -0.00000 -0.00005 -0.00015 -0.00021 1.88072 A60 1.87851 -0.00001 -0.00037 0.00031 -0.00006 1.87845 A61 2.00404 0.00003 -0.00039 0.00003 -0.00036 2.00368 A62 1.96992 -0.00012 0.00074 -0.00121 -0.00047 1.96945 A63 1.94716 -0.00004 0.00014 -0.00029 -0.00016 1.94700 A64 1.86624 0.00004 -0.00055 0.00086 0.00031 1.86655 A65 1.88863 0.00002 0.00101 -0.00089 0.00013 1.88876 A66 1.89190 0.00007 -0.00092 0.00098 0.00005 1.89195 A67 1.89817 0.00005 -0.00052 0.00069 0.00017 1.89835 A68 1.93992 -0.00001 0.00027 -0.00025 0.00002 1.93994 A69 1.93608 -0.00006 0.00036 -0.00045 -0.00010 1.93598 A70 1.93304 0.00011 0.00010 0.00030 0.00040 1.93344 A71 1.88015 0.00003 -0.00029 0.00027 -0.00003 1.88013 A72 1.88216 -0.00005 0.00007 -0.00017 -0.00009 1.88207 A73 1.89039 -0.00002 -0.00054 0.00033 -0.00021 1.89018 D1 -0.91269 -0.00001 -0.00169 0.00176 0.00007 -0.91262 D2 1.10995 -0.00001 -0.00131 0.00164 0.00033 1.11029 D3 -3.10149 0.00003 -0.00170 0.00237 0.00067 -3.10082 D4 1.18670 -0.00001 -0.00180 0.00175 -0.00006 1.18665 D5 -3.07384 -0.00001 -0.00142 0.00163 0.00021 -3.07363 D6 -1.00210 0.00003 -0.00181 0.00236 0.00054 -1.00155 D7 -3.10732 -0.00003 -0.00181 0.00135 -0.00046 -3.10778 D8 -1.08468 -0.00003 -0.00143 0.00124 -0.00019 -1.08487 D9 0.98707 0.00000 -0.00183 0.00196 0.00014 0.98721 D10 0.81540 0.00001 0.00103 -0.00070 0.00033 0.81573 D11 2.77238 -0.00005 0.00098 -0.00120 -0.00023 2.77215 D12 -1.53683 -0.00008 0.00050 -0.00079 -0.00029 -1.53712 D13 -1.27926 0.00003 0.00115 -0.00063 0.00052 -1.27873 D14 0.67772 -0.00002 0.00110 -0.00113 -0.00004 0.67768 D15 2.65170 -0.00006 0.00062 -0.00072 -0.00010 2.65160 D16 2.99269 0.00005 0.00144 -0.00057 0.00087 2.99356 D17 -1.33352 -0.00001 0.00139 -0.00108 0.00031 -1.33321 D18 0.64046 -0.00005 0.00091 -0.00066 0.00025 0.64071 D19 0.96464 -0.00002 0.00068 -0.00115 -0.00047 0.96416 D20 -1.16793 -0.00001 0.00130 -0.00118 0.00012 -1.16781 D21 3.06724 -0.00001 0.00104 -0.00146 -0.00042 3.06682 D22 -1.09612 -0.00003 0.00035 -0.00130 -0.00095 -1.09707 D23 3.05450 -0.00002 0.00096 -0.00133 -0.00036 3.05414 D24 1.00649 -0.00002 0.00070 -0.00161 -0.00091 1.00559 D25 -3.13792 -0.00002 0.00085 -0.00171 -0.00086 -3.13878 D26 1.01270 -0.00001 0.00146 -0.00173 -0.00027 1.01243 D27 -1.03531 -0.00001 0.00120 -0.00202 -0.00081 -1.03613 D28 -3.10351 -0.00004 -0.00026 -0.00090 -0.00117 -3.10468 D29 -1.01207 -0.00005 -0.00022 -0.00103 -0.00126 -1.01332 D30 1.08771 -0.00004 -0.00060 -0.00073 -0.00132 1.08639 D31 0.99761 0.00002 -0.00034 -0.00035 -0.00069 0.99692 D32 3.08905 0.00001 -0.00030 -0.00048 -0.00078 3.08827 D33 -1.09436 0.00001 -0.00067 -0.00018 -0.00085 -1.09520 D34 -1.01912 0.00002 -0.00027 -0.00034 -0.00061 -1.01973 D35 1.07233 0.00001 -0.00023 -0.00047 -0.00070 1.07163 D36 -3.11108 0.00001 -0.00060 -0.00016 -0.00077 -3.11185 D37 -0.99113 -0.00001 0.00072 -0.00050 0.00023 -0.99090 D38 1.15407 -0.00001 0.00072 -0.00027 0.00046 1.15453 D39 -3.11452 -0.00000 0.00029 0.00031 0.00060 -3.11392 D40 1.09923 -0.00002 0.00003 0.00029 0.00033 1.09956 D41 -3.03875 -0.00002 0.00003 0.00052 0.00056 -3.03819 D42 -1.02416 -0.00001 -0.00040 0.00110 0.00070 -1.02346 D43 -3.08619 0.00002 0.00082 -0.00022 0.00060 -3.08560 D44 -0.94099 0.00002 0.00081 0.00001 0.00083 -0.94016 D45 1.07360 0.00002 0.00038 0.00059 0.00097 1.07457 D46 -2.81253 0.00005 0.00765 0.00144 0.00909 -2.80344 D47 1.35290 0.00002 0.00836 0.00070 0.00906 1.36196 D48 -0.75804 -0.00001 0.00751 0.00146 0.00897 -0.74906 D49 0.95710 0.00005 -0.00114 0.00138 0.00024 0.95734 D50 -1.11528 0.00006 -0.00190 0.00220 0.00029 -1.11499 D51 -3.11512 0.00006 -0.00045 0.00115 0.00069 -3.11443 D52 -1.15599 0.00000 -0.00194 0.00142 -0.00052 -1.15651 D53 3.05481 0.00001 -0.00270 0.00224 -0.00046 3.05435 D54 1.05497 0.00002 -0.00125 0.00119 -0.00006 1.05490 D55 3.08711 -0.00001 -0.00054 0.00024 -0.00030 3.08681 D56 1.01473 0.00000 -0.00130 0.00106 -0.00024 1.01449 D57 -0.98511 0.00001 0.00015 0.00001 0.00015 -0.98496 D58 -0.83420 -0.00001 0.00024 -0.00060 -0.00036 -0.83456 D59 -2.80110 0.00005 0.00025 0.00003 0.00028 -2.80082 D60 1.50551 0.00006 0.00049 -0.00019 0.00030 1.50581 D61 1.23884 -0.00004 0.00084 -0.00140 -0.00056 1.23828 D62 -0.72806 0.00002 0.00084 -0.00076 0.00008 -0.72798 D63 -2.70463 0.00003 0.00108 -0.00099 0.00010 -2.70454 D64 -3.03470 -0.00004 0.00001 -0.00060 -0.00058 -3.03528 D65 1.28159 0.00002 0.00001 0.00004 0.00006 1.28164 D66 -0.69499 0.00003 0.00026 -0.00019 0.00007 -0.69492 D67 0.95067 -0.00001 0.00135 -0.00082 0.00053 0.95120 D68 3.08770 -0.00003 0.00190 -0.00160 0.00030 3.08800 D69 -1.15803 -0.00000 0.00190 -0.00166 0.00024 -1.15780 D70 -1.33346 0.00001 0.00097 -0.00074 0.00024 -1.33322 D71 0.80357 -0.00001 0.00152 -0.00152 0.00001 0.80358 D72 2.84103 0.00002 0.00152 -0.00158 -0.00006 2.84097 D73 2.95346 -0.00002 0.00108 -0.00076 0.00032 2.95378 D74 -1.19270 -0.00003 0.00163 -0.00154 0.00009 -1.19261 D75 0.84476 -0.00000 0.00162 -0.00160 0.00002 0.84478 D76 1.02972 0.00003 -0.00141 0.00065 -0.00076 1.02896 D77 3.11016 0.00002 -0.00156 0.00076 -0.00080 3.10936 D78 -1.09866 -0.00000 -0.00172 0.00067 -0.00105 -1.09971 D79 -1.12255 -0.00001 -0.00215 0.00139 -0.00076 -1.12330 D80 0.95790 -0.00001 -0.00230 0.00149 -0.00081 0.95710 D81 3.03227 -0.00004 -0.00246 0.00141 -0.00105 3.03122 D82 -3.13978 0.00000 -0.00181 0.00168 -0.00013 -3.13991 D83 -1.05933 -0.00000 -0.00196 0.00178 -0.00018 -1.05952 D84 1.01503 -0.00003 -0.00212 0.00169 -0.00043 1.01460 D85 -1.24979 -0.00006 -0.00085 -0.00191 -0.00276 -1.25256 D86 0.86586 -0.00007 -0.00006 -0.00268 -0.00274 0.86312 D87 2.94956 -0.00007 -0.00009 -0.00260 -0.00268 2.94688 D88 0.95578 0.00007 -0.00066 -0.00179 -0.00245 0.95333 D89 3.07144 0.00005 0.00013 -0.00256 -0.00243 3.06901 D90 -1.12804 0.00005 0.00010 -0.00248 -0.00237 -1.13042 D91 2.98180 -0.00001 -0.00099 -0.00208 -0.00307 2.97873 D92 -1.18573 -0.00002 -0.00020 -0.00285 -0.00305 -1.18877 D93 0.89798 -0.00002 -0.00023 -0.00276 -0.00299 0.89498 D94 1.09159 0.00002 0.00401 -0.00223 0.00178 1.09337 D95 -3.10263 0.00003 0.00364 -0.00200 0.00164 -3.10098 D96 -1.01841 0.00006 0.00337 -0.00148 0.00189 -1.01651 D97 -1.09274 -0.00009 0.00454 -0.00344 0.00110 -1.09164 D98 0.99623 -0.00009 0.00417 -0.00321 0.00096 0.99719 D99 3.08045 -0.00005 0.00389 -0.00269 0.00121 3.08166 D100 -3.12311 0.00001 0.00455 -0.00269 0.00186 -3.12125 D101 -1.03414 0.00002 0.00418 -0.00246 0.00172 -1.03242 D102 1.05008 0.00005 0.00390 -0.00194 0.00197 1.05204 D103 -1.18359 0.00016 0.00264 0.00814 0.01078 -1.17281 D104 0.94742 0.00007 0.00460 0.00588 0.01048 0.95791 D105 3.02082 0.00013 0.00371 0.00708 0.01079 3.03161 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.040611 0.001800 NO RMS Displacement 0.004753 0.001200 NO Predicted change in Energy=-4.026057D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047673 0.009888 -0.041461 2 6 0 0.014310 -0.024889 1.502543 3 6 0 1.434172 0.015623 2.091265 4 6 0 2.197411 1.240234 1.563363 5 6 0 2.248213 1.247208 0.028027 6 6 0 0.872628 1.158112 -0.685740 7 1 0 1.106509 0.819630 -1.706372 8 6 0 0.097418 2.508368 -0.934502 9 6 0 -0.594984 3.102620 0.308902 10 1 0 0.112000 3.310660 1.118781 11 1 0 -1.078498 4.053093 0.048823 12 1 0 -1.375856 2.440792 0.698107 13 6 0 1.062861 3.571241 -1.504179 14 1 0 1.772151 3.933751 -0.752312 15 1 0 1.639983 3.177109 -2.350321 16 1 0 0.500250 4.441428 -1.863891 17 6 0 -0.987767 2.258298 -2.007711 18 1 0 -1.735325 1.527183 -1.681691 19 1 0 -1.521540 3.188780 -2.236929 20 1 0 -0.545087 1.890439 -2.941822 21 1 0 2.822808 0.363201 -0.276528 22 1 0 2.819433 2.112289 -0.322478 23 1 0 1.712692 2.144018 1.953406 24 1 0 3.219572 1.249960 1.963847 25 8 0 2.087203 -1.207711 1.736765 26 6 0 3.209270 -1.530537 2.528467 27 1 0 4.048554 -0.833012 2.384721 28 1 0 2.956273 -1.548862 3.601157 29 1 0 3.535478 -2.530170 2.226667 30 1 0 1.364078 0.067197 3.192075 31 1 0 -0.481146 0.882457 1.870875 32 6 0 -0.781680 -1.233942 2.010480 33 1 0 -0.837688 -1.239046 3.106423 34 1 0 -1.807781 -1.217753 1.623835 35 1 0 -0.310198 -2.169620 1.694612 36 1 0 0.484013 -0.940252 -0.376001 37 1 0 -0.982580 0.014495 -0.416605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544756 0.000000 3 C 2.543803 1.537610 0.000000 4 C 2.951370 2.523918 1.536517 0.000000 5 C 2.525503 2.963571 2.537010 1.536193 0.000000 6 C 1.553726 2.631498 3.054893 2.611563 1.552301 7 H 2.132778 3.493314 3.895618 3.472484 2.120012 8 C 2.653752 3.516175 4.141976 3.501067 2.672622 9 C 3.178168 3.402547 4.101688 3.583242 3.406642 10 H 3.499342 3.358973 3.681186 2.972080 3.164014 11 H 4.198085 4.465139 5.175543 4.575762 4.352061 12 H 2.912506 2.942662 3.964668 3.867589 3.873955 13 C 3.981631 4.803331 5.070258 4.016294 3.025532 14 H 4.344633 4.883155 4.853029 3.577462 2.837794 15 H 4.230553 5.266894 5.455735 4.402175 3.122659 16 H 4.812964 5.614001 6.008596 4.987392 4.103385 17 C 3.161269 4.305692 5.262793 4.892278 3.954504 18 H 2.858604 3.950885 5.154195 5.106773 4.343972 19 H 4.169875 5.164314 6.126860 5.663007 4.807365 20 H 3.507125 4.871733 5.724017 5.314203 4.127502 21 H 2.807394 3.347143 2.766869 2.132019 1.097443 22 H 3.490231 3.970761 3.484410 2.168822 1.094308 23 H 3.362483 2.791403 2.150963 1.097229 2.190465 24 H 3.952212 3.480193 2.174276 1.097859 2.165859 25 O 2.967207 2.398085 1.431316 2.456552 2.995387 26 C 4.355816 3.677943 2.394312 3.103619 3.858977 27 H 4.754355 4.207900 2.764288 2.898224 3.622506 28 H 4.915111 3.921966 2.654086 3.536598 4.592017 29 H 4.874534 4.381714 3.303768 4.055408 4.556276 30 H 3.491699 2.164457 1.104244 2.173283 3.490748 31 H 2.167500 1.097461 2.113864 2.719787 3.313388 32 C 2.538780 1.534083 2.545180 3.898261 4.389360 33 H 3.500411 2.184608 2.786770 4.211851 5.018045 34 H 2.779033 2.181205 3.499996 4.699672 5.007368 35 H 2.809320 2.177629 2.824084 4.234670 4.582324 36 H 1.097759 2.141831 2.811389 3.383990 2.839124 37 H 1.096438 2.162977 3.482831 3.941453 3.486446 6 7 8 9 10 6 C 0.000000 7 H 1.100436 0.000000 8 C 1.576713 2.113264 0.000000 9 C 2.631407 3.488330 1.542274 0.000000 10 H 2.910036 3.895608 2.204508 1.094994 0.000000 11 H 3.567547 4.279047 2.176208 1.097646 1.764456 12 H 2.935299 3.817305 2.200117 1.095106 1.774077 13 C 2.555235 2.759375 1.544769 2.501063 2.802135 14 H 2.918518 3.324314 2.206726 2.724019 2.577855 15 H 2.726906 2.501394 2.198014 3.474492 3.793052 16 H 3.508115 3.675566 2.182374 2.777224 3.213364 17 C 2.533591 2.558625 1.546589 2.496768 3.477342 18 H 2.815945 2.928696 2.209063 2.782955 3.799479 19 H 3.501690 3.577848 2.186389 2.710569 3.734179 20 H 2.763353 2.323948 2.196356 3.469737 4.351699 21 H 2.145354 2.280014 3.530216 4.419100 4.240623 22 H 2.198286 2.553476 2.817945 3.610766 3.292949 23 H 2.939865 3.938963 3.328945 2.991434 2.149387 24 H 3.540747 4.256844 4.442056 4.552145 3.823300 25 O 3.597338 4.114251 4.990407 5.273696 4.969809 26 C 4.797902 5.280033 6.163484 6.392570 5.917557 27 H 4.845494 5.303197 6.147645 6.431226 5.853979 28 H 5.481493 6.099282 6.723568 6.714659 6.153619 29 H 5.401510 5.708751 6.870234 7.243401 6.860241 30 H 4.058210 4.962588 4.959071 4.622164 4.047999 31 H 2.906023 3.914242 3.293701 2.716955 2.610294 32 C 3.965887 4.647301 4.842584 4.662187 4.716693 33 H 4.801255 5.583999 5.589867 5.170599 5.054943 34 H 4.261861 4.871786 4.904983 4.676061 4.944407 35 H 4.258985 4.744404 5.381633 5.458737 5.526599 36 H 2.156407 2.292286 3.514877 4.240064 4.521396 37 H 2.195926 2.583803 2.766590 3.195795 3.797396 11 12 13 14 15 11 H 0.000000 12 H 1.763380 0.000000 13 C 2.688757 3.474956 0.000000 14 H 2.963488 3.773936 1.095359 0.000000 15 H 3.730064 4.350904 1.097437 1.773023 0.000000 16 H 2.510324 3.753153 1.096881 1.763824 1.770341 17 C 2.731090 2.739593 2.486452 3.464148 2.804759 18 H 3.131505 2.574362 3.469802 4.354045 3.816022 19 H 2.483542 3.032350 2.713360 3.688830 3.163577 20 H 3.729015 3.773877 2.734485 3.786644 2.603829 21 H 5.379716 4.784880 3.859543 3.752211 3.690227 22 H 4.370177 4.330121 2.571090 2.144593 2.576256 23 H 3.881075 3.347084 3.796596 3.244625 4.426583 24 H 5.477068 4.913057 4.697548 4.083538 4.982073 25 O 6.367643 5.136454 5.864417 5.720961 6.010901 26 C 7.463948 6.336012 6.848171 6.533550 6.958964 27 H 7.457688 6.556423 6.590551 6.143697 6.656043 28 H 7.764042 6.566001 7.474284 7.100273 7.712815 29 H 8.328933 7.153192 7.567051 7.332524 7.557431 30 H 5.633257 4.400121 5.867185 5.538497 6.361276 31 H 3.705353 2.145763 4.583068 4.611817 5.251963 32 C 5.647029 3.947028 6.232571 6.392192 6.658710 33 H 6.116669 4.430668 6.928824 6.961245 7.444282 34 H 5.549264 3.798484 6.399963 6.708203 6.855349 35 H 6.482366 4.835757 6.713795 6.897446 6.982278 36 H 5.249325 4.005531 4.686302 5.055375 4.710294 37 H 4.066460 2.698919 4.244655 4.802272 4.540840 16 17 18 19 20 16 H 0.000000 17 C 2.645929 0.000000 18 H 3.677474 1.095290 0.000000 19 H 2.407472 1.096927 1.764907 0.000000 20 H 2.960103 1.097201 1.771031 1.770882 0.000000 21 H 4.954386 4.594440 4.909777 5.540796 4.558395 22 H 3.630351 4.166065 4.789115 4.864976 4.269680 23 H 4.617344 4.795413 5.048092 5.395431 5.396769 24 H 5.677302 5.872965 6.157743 6.624475 6.216788 25 O 6.884469 5.957328 5.811816 6.938472 6.198117 26 C 7.892780 7.248952 7.178029 8.207406 7.464739 27 H 7.645972 7.363028 7.453823 8.280120 7.542597 28 H 8.472448 7.842787 7.705947 8.750959 8.179173 29 H 8.634145 7.830653 7.714838 8.843274 7.931334 30 H 6.741134 6.113090 5.957470 6.895299 6.677860 31 H 5.251466 4.146448 3.822219 4.824478 4.917536 32 C 6.990273 5.327670 4.708012 6.176434 5.860292 33 H 7.665630 6.197443 5.602125 6.973141 6.816198 34 H 7.036873 5.093474 4.297258 5.865574 5.665728 35 H 7.551538 5.811433 5.205455 6.755502 6.167315 36 H 5.583598 3.880636 3.566304 4.953200 3.956677 37 H 4.887859 2.750690 2.110756 3.698667 3.176049 21 22 23 24 25 21 H 0.000000 22 H 1.749695 0.000000 23 H 3.062070 2.530914 0.000000 24 H 2.441934 2.476086 1.752181 0.000000 25 O 2.657485 3.974801 3.379538 2.715506 0.000000 26 C 3.406404 4.642202 4.009089 2.837264 1.410689 27 H 3.164747 4.185029 3.808542 2.281034 2.099320 28 H 4.325532 5.368208 4.230714 3.253232 2.085095 29 H 3.891718 5.344463 5.024465 3.802401 2.021485 30 H 3.774482 4.318859 2.443157 2.519986 2.065485 31 H 3.974554 4.149350 2.532049 3.720083 3.314092 32 C 4.557807 5.441320 4.199495 4.709773 2.882030 33 H 5.235531 6.030202 4.390786 4.895099 3.229850 34 H 5.249109 6.023987 4.878918 5.610659 3.896634 35 H 4.485120 5.674327 4.771428 4.921919 2.583520 36 H 2.679337 3.843834 4.055676 4.213692 2.665621 37 H 3.823898 4.343375 4.173285 4.985078 3.943901 26 27 28 29 30 26 C 0.000000 27 H 1.100728 0.000000 28 H 1.102273 1.784723 0.000000 29 H 1.093966 1.780049 1.785404 0.000000 30 H 2.529400 2.944250 2.305229 3.520413 0.000000 31 H 4.458042 4.870837 4.552037 5.282602 2.411446 32 C 4.035339 4.861272 4.074520 4.512737 2.773699 33 H 4.098398 4.955913 3.838604 4.643873 2.561519 34 H 5.107543 5.918077 5.168718 5.535004 3.764461 35 H 3.672927 4.611018 3.832764 3.899013 3.170008 36 H 4.026338 4.509883 4.722315 4.314297 3.810595 37 H 5.350905 5.820482 5.839611 5.820228 4.304899 31 32 33 34 35 31 H 0.000000 32 C 2.142184 0.000000 33 H 2.480821 1.097385 0.000000 34 H 2.496371 1.096649 1.771892 0.000000 35 H 3.061938 1.094332 1.771278 1.775899 0.000000 36 H 3.049959 2.717264 3.736770 3.054288 2.535657 37 H 2.497470 2.736731 3.742203 2.522456 3.111221 36 37 36 H 0.000000 37 H 1.750453 0.000000 Stoichiometry C12H24O Framework group C1[X(C12H24O)] Deg. of freedom 105 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 0.025055 0.998011 -0.811492 2 6 0 -0.949702 1.179972 0.372995 3 6 0 -1.780743 -0.091688 0.610684 4 6 0 -0.858173 -1.304042 0.810557 5 6 0 0.085643 -1.490829 -0.387028 6 6 0 0.945167 -0.252866 -0.758918 7 1 0 1.262609 -0.432231 -1.797195 8 6 0 2.315705 -0.069219 -0.001340 9 6 0 2.197867 0.456426 1.443796 10 1 0 1.593832 -0.201340 2.077433 11 1 0 3.193984 0.520780 1.900345 12 1 0 1.762359 1.460561 1.479908 13 6 0 3.080758 -1.410785 0.033356 14 1 0 2.620355 -2.134075 0.715038 15 1 0 3.131381 -1.870027 -0.962084 16 1 0 4.110109 -1.252165 0.377485 17 6 0 3.185561 0.929519 -0.799972 18 1 0 2.729287 1.923396 -0.860641 19 1 0 4.165874 1.050502 -0.322897 20 1 0 3.356057 0.576458 -1.824730 21 1 0 -0.543700 -1.714702 -1.257769 22 1 0 0.712271 -2.374802 -0.233934 23 1 0 -0.299412 -1.162835 1.744237 24 1 0 -1.455527 -2.214274 0.951765 25 8 0 -2.644063 -0.264475 -0.517805 26 6 0 -3.752951 -1.106512 -0.291122 27 1 0 -3.465612 -2.155997 -0.124933 28 1 0 -4.346328 -0.770411 0.574873 29 1 0 -4.378884 -1.057566 -1.186987 30 1 0 -2.406099 0.051959 1.509378 31 1 0 -0.371192 1.327794 1.293808 32 6 0 -1.837562 2.414873 0.172662 33 1 0 -2.504508 2.566456 1.030835 34 1 0 -1.229296 3.320211 0.058575 35 1 0 -2.460303 2.304524 -0.720412 36 1 0 -0.583997 0.923842 -1.721783 37 1 0 0.619478 1.912570 -0.922939 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3564490 0.4980582 0.4293229 Standard basis: 6-31G(d) (6D, 7F) There are 243 symmetry adapted cartesian basis functions of A symmetry. There are 243 symmetry adapted basis functions of A symmetry. 243 basis functions, 460 primitive gaussians, 243 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 917.8170773604 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 243 RedAO= T EigKep= 2.54D-03 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 Initial guess from the checkpoint file: "/scratch/webmo-13362/530571/Gau-31645.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000275 -0.000017 -0.000074 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -546.952186498 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0099 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 -0.000032815 -0.000121141 0.000031902 2 6 -0.000194406 0.000046313 0.000033549 3 6 0.000225241 -0.000015945 -0.000060260 4 6 0.000101505 0.000082657 0.000066403 5 6 0.000137982 -0.000017666 -0.000020551 6 6 0.000102631 -0.000011144 -0.000249109 7 1 -0.000045368 0.000014278 0.000123963 8 6 0.000093198 0.000148439 -0.000088885 9 6 -0.000126378 0.000092092 0.000129970 10 1 -0.000065139 -0.000019039 -0.000014898 11 1 0.000055844 -0.000060347 -0.000056546 12 1 0.000074326 0.000033306 0.000000884 13 6 0.000016247 0.000075638 0.000041712 14 1 -0.000012736 -0.000090164 -0.000045960 15 1 -0.000001970 0.000030320 0.000051594 16 1 -0.000022440 -0.000078654 0.000008091 17 6 -0.000118927 -0.000006022 -0.000071597 18 1 0.000081419 -0.000010275 0.000006696 19 1 0.000016363 -0.000055489 0.000019653 20 1 -0.000014138 0.000015754 0.000069008 21 1 -0.000094765 0.000026836 0.000032933 22 1 -0.000046012 -0.000021331 0.000000643 23 1 -0.000006753 -0.000069926 -0.000032629 24 1 -0.000089073 -0.000015802 -0.000021322 25 8 -0.000212956 0.000017389 0.000074412 26 6 0.000251364 -0.000102763 0.000050311 27 1 -0.000114219 0.000022353 0.000055651 28 1 0.000000782 -0.000003048 -0.000060817 29 1 -0.000028737 0.000085721 -0.000030974 30 1 -0.000029469 0.000015269 -0.000036279 31 1 0.000053492 -0.000082834 -0.000012758 32 6 0.000006595 -0.000064475 -0.000015379 33 1 0.000027915 -0.000005936 -0.000060715 34 1 0.000049062 0.000023232 0.000006307 35 1 -0.000038463 0.000050005 0.000045664 36 1 -0.000017421 0.000056054 0.000016944 37 1 0.000018218 0.000016346 0.000012385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251364 RMS 0.000075260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129014 RMS 0.000037927 Search for a local minimum. Step number 8 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -4.61D-06 DEPred=-4.03D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-02 DXNew= 7.1352D-01 7.9979D-02 Trust test= 1.14D+00 RLast= 2.67D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00204 0.00234 0.00242 0.00272 0.00283 Eigenvalues --- 0.00371 0.00461 0.00520 0.00623 0.01300 Eigenvalues --- 0.01707 0.02305 0.03329 0.03521 0.03794 Eigenvalues --- 0.04209 0.04357 0.04591 0.04738 0.04758 Eigenvalues --- 0.05029 0.05088 0.05196 0.05227 0.05297 Eigenvalues --- 0.05404 0.05433 0.05448 0.05457 0.05475 Eigenvalues --- 0.05490 0.05517 0.05627 0.06230 0.06655 Eigenvalues --- 0.06866 0.08107 0.08146 0.08855 0.08889 Eigenvalues --- 0.09117 0.09948 0.10146 0.10542 0.12933 Eigenvalues --- 0.14610 0.14997 0.15345 0.15849 0.15986 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16021 0.16089 Eigenvalues --- 0.16174 0.16418 0.16487 0.17548 0.18093 Eigenvalues --- 0.21211 0.23875 0.25118 0.26626 0.27230 Eigenvalues --- 0.27329 0.27577 0.28196 0.28433 0.28470 Eigenvalues --- 0.28564 0.28777 0.29050 0.29350 0.31659 Eigenvalues --- 0.31815 0.31904 0.31975 0.32053 0.32072 Eigenvalues --- 0.32110 0.32131 0.32149 0.32151 0.32173 Eigenvalues --- 0.32180 0.32188 0.32193 0.32202 0.32244 Eigenvalues --- 0.32265 0.32296 0.32345 0.32393 0.32477 Eigenvalues --- 0.32945 0.33348 0.35167 0.41572 0.42754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-6.26255377D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.96435 -0.62490 -0.31735 -0.25458 0.12759 RFO-DIIS coefs: 0.10057 0.00432 Iteration 1 RMS(Cart)= 0.00539795 RMS(Int)= 0.00004590 Iteration 2 RMS(Cart)= 0.00004917 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91917 -0.00001 -0.00022 0.00016 -0.00007 2.91910 R2 2.93612 0.00009 0.00001 0.00027 0.00028 2.93640 R3 2.07446 -0.00006 -0.00042 0.00027 -0.00015 2.07432 R4 2.07197 -0.00002 -0.00043 0.00032 -0.00011 2.07186 R5 2.90566 0.00007 0.00028 -0.00014 0.00014 2.90580 R6 2.07390 -0.00010 -0.00067 0.00035 -0.00033 2.07358 R7 2.89900 -0.00003 -0.00025 0.00006 -0.00019 2.89880 R8 2.90360 0.00000 -0.00064 0.00054 -0.00011 2.90349 R9 2.70480 -0.00009 -0.00015 0.00016 0.00001 2.70481 R10 2.08672 -0.00003 -0.00057 0.00033 -0.00024 2.08648 R11 2.90298 0.00002 -0.00005 0.00007 0.00003 2.90301 R12 2.07346 -0.00007 -0.00021 0.00005 -0.00016 2.07330 R13 2.07465 -0.00009 -0.00030 0.00001 -0.00030 2.07436 R14 2.93342 0.00002 -0.00059 0.00043 -0.00015 2.93327 R15 2.07387 -0.00008 -0.00044 0.00014 -0.00029 2.07358 R16 2.06794 -0.00004 -0.00025 0.00017 -0.00008 2.06786 R17 2.07952 -0.00013 -0.00037 0.00003 -0.00034 2.07918 R18 2.97956 0.00007 -0.00020 -0.00002 -0.00022 2.97933 R19 2.91448 0.00009 0.00013 0.00025 0.00038 2.91486 R20 2.91919 -0.00007 -0.00066 0.00040 -0.00026 2.91892 R21 2.92263 0.00001 -0.00011 0.00009 -0.00001 2.92262 R22 2.06924 -0.00006 -0.00040 0.00023 -0.00017 2.06907 R23 2.07425 -0.00006 -0.00032 0.00013 -0.00019 2.07406 R24 2.06945 -0.00007 -0.00056 0.00033 -0.00023 2.06922 R25 2.06993 -0.00007 -0.00044 0.00020 -0.00024 2.06969 R26 2.07386 -0.00005 -0.00051 0.00033 -0.00018 2.07367 R27 2.07280 -0.00005 -0.00042 0.00022 -0.00020 2.07261 R28 2.06980 -0.00005 -0.00038 0.00024 -0.00014 2.06966 R29 2.07289 -0.00006 -0.00036 0.00015 -0.00021 2.07269 R30 2.07341 -0.00007 -0.00047 0.00025 -0.00022 2.07319 R31 2.66582 0.00009 0.00014 0.00015 0.00029 2.66610 R32 2.08007 -0.00008 -0.00052 0.00022 -0.00030 2.07977 R33 2.08299 -0.00006 -0.00073 0.00044 -0.00029 2.08270 R34 2.06730 -0.00008 -0.00031 0.00005 -0.00026 2.06703 R35 2.07376 -0.00006 -0.00051 0.00029 -0.00022 2.07354 R36 2.07237 -0.00005 -0.00040 0.00025 -0.00014 2.07222 R37 2.06799 -0.00007 -0.00043 0.00024 -0.00019 2.06780 A1 2.02926 0.00002 0.00057 -0.00020 0.00039 2.02964 A2 1.86889 -0.00001 -0.00077 0.00063 -0.00014 1.86875 A3 1.89841 -0.00000 0.00050 -0.00044 0.00006 1.89846 A4 1.87782 -0.00001 -0.00019 -0.00001 -0.00021 1.87761 A5 1.93256 -0.00001 0.00032 -0.00034 -0.00003 1.93253 A6 1.84716 0.00001 -0.00060 0.00048 -0.00012 1.84704 A7 1.94138 -0.00003 -0.00005 -0.00005 -0.00009 1.94129 A8 1.90350 0.00002 0.00032 0.00010 0.00042 1.90391 A9 1.93895 0.00000 0.00006 -0.00009 -0.00003 1.93891 A10 1.84066 -0.00001 0.00022 -0.00031 -0.00009 1.84057 A11 1.95318 0.00002 -0.00012 -0.00007 -0.00019 1.95298 A12 1.88202 -0.00000 -0.00041 0.00042 0.00001 1.88203 A13 1.92639 0.00002 0.00072 -0.00052 0.00021 1.92659 A14 1.87964 -0.00000 0.00149 -0.00118 0.00031 1.87995 A15 1.90107 -0.00002 -0.00035 -0.00035 -0.00070 1.90037 A16 1.94923 -0.00001 -0.00183 0.00118 -0.00065 1.94858 A17 1.91432 0.00000 -0.00025 0.00046 0.00021 1.91453 A18 1.89208 0.00001 0.00026 0.00037 0.00062 1.89270 A19 1.94274 -0.00000 -0.00016 0.00001 -0.00013 1.94260 A20 1.89117 -0.00000 0.00062 -0.00023 0.00039 1.89155 A21 1.92220 -0.00002 -0.00025 -0.00005 -0.00030 1.92189 A22 1.94567 -0.00000 -0.00007 -0.00018 -0.00026 1.94541 A23 1.91108 0.00002 0.00002 0.00013 0.00016 1.91123 A24 1.84870 0.00001 -0.00018 0.00033 0.00016 1.84885 A25 2.01528 0.00001 0.00005 -0.00015 -0.00008 2.01519 A26 1.86608 -0.00001 0.00009 -0.00032 -0.00024 1.86585 A27 1.91875 0.00002 -0.00018 0.00032 0.00014 1.91888 A28 1.86516 -0.00002 0.00000 -0.00023 -0.00024 1.86493 A29 1.93978 -0.00002 0.00041 -0.00023 0.00018 1.93995 A30 1.84896 0.00002 -0.00043 0.00067 0.00024 1.84920 A31 1.89891 -0.00002 -0.00033 -0.00002 -0.00034 1.89857 A32 1.84432 -0.00000 -0.00077 0.00044 -0.00033 1.84399 A33 2.02333 -0.00002 0.00123 -0.00108 0.00013 2.02346 A34 1.82945 0.00000 -0.00078 0.00090 0.00012 1.82957 A35 2.04776 0.00004 0.00038 -0.00004 0.00034 2.04810 A36 1.79423 -0.00000 -0.00010 0.00012 0.00003 1.79426 A37 2.00810 0.00008 0.00104 -0.00043 0.00061 2.00872 A38 1.91785 -0.00000 -0.00026 0.00028 0.00002 1.91787 A39 1.89230 -0.00008 0.00078 -0.00127 -0.00049 1.89181 A40 1.88892 -0.00005 -0.00107 0.00083 -0.00025 1.88868 A41 1.88256 -0.00002 -0.00051 0.00005 -0.00046 1.88210 A42 1.86907 0.00008 -0.00005 0.00062 0.00057 1.86964 A43 1.96020 0.00006 0.00080 -0.00028 0.00052 1.96072 A44 1.91812 -0.00012 -0.00014 -0.00055 -0.00069 1.91743 A45 1.95389 0.00002 0.00023 0.00004 0.00026 1.95416 A46 1.87040 0.00003 -0.00044 0.00046 0.00002 1.87042 A47 1.88845 -0.00004 -0.00009 -0.00015 -0.00024 1.88822 A48 1.86861 0.00005 -0.00046 0.00055 0.00009 1.86870 A49 1.95981 -0.00004 0.00003 -0.00022 -0.00019 1.95962 A50 1.94539 0.00004 0.00018 0.00007 0.00024 1.94563 A51 1.92434 -0.00007 -0.00037 0.00002 -0.00035 1.92399 A52 1.88343 -0.00002 -0.00024 -0.00012 -0.00037 1.88306 A53 1.86992 0.00007 0.00019 0.00034 0.00053 1.87046 A54 1.87738 0.00002 0.00022 -0.00007 0.00015 1.87753 A55 1.96090 -0.00007 -0.00024 -0.00019 -0.00043 1.96047 A56 1.92760 0.00003 0.00044 -0.00007 0.00037 1.92797 A57 1.94109 -0.00002 0.00059 -0.00054 0.00005 1.94114 A58 1.87162 0.00003 -0.00031 0.00046 0.00015 1.87176 A59 1.88072 0.00002 -0.00041 0.00013 -0.00027 1.88045 A60 1.87845 0.00001 -0.00012 0.00027 0.00015 1.87860 A61 2.00368 -0.00001 -0.00080 0.00038 -0.00042 2.00326 A62 1.96945 -0.00005 -0.00111 0.00066 -0.00044 1.96900 A63 1.94700 -0.00001 -0.00040 0.00022 -0.00017 1.94683 A64 1.86655 -0.00003 0.00092 -0.00103 -0.00011 1.86644 A65 1.88876 -0.00001 0.00023 -0.00023 0.00001 1.88876 A66 1.89195 0.00006 0.00015 0.00022 0.00037 1.89232 A67 1.89835 0.00004 0.00026 0.00013 0.00039 1.89874 A68 1.93994 -0.00001 0.00003 -0.00010 -0.00006 1.93987 A69 1.93598 -0.00004 -0.00007 -0.00014 -0.00021 1.93577 A70 1.93344 0.00004 0.00075 -0.00027 0.00048 1.93392 A71 1.88013 0.00002 -0.00013 0.00020 0.00007 1.88019 A72 1.88207 -0.00002 -0.00018 -0.00002 -0.00021 1.88187 A73 1.89018 0.00001 -0.00044 0.00036 -0.00008 1.89010 D1 -0.91262 0.00001 0.00143 -0.00081 0.00062 -0.91200 D2 1.11029 -0.00000 0.00186 -0.00115 0.00070 1.11099 D3 -3.10082 0.00000 0.00158 -0.00062 0.00096 -3.09986 D4 1.18665 0.00001 0.00097 -0.00048 0.00049 1.18714 D5 -3.07363 -0.00001 0.00140 -0.00082 0.00058 -3.07305 D6 -1.00155 -0.00000 0.00112 -0.00029 0.00084 -1.00072 D7 -3.10778 0.00001 0.00013 0.00018 0.00031 -3.10747 D8 -1.08487 -0.00000 0.00056 -0.00016 0.00040 -1.08447 D9 0.98721 0.00000 0.00028 0.00037 0.00065 0.98786 D10 0.81573 0.00000 -0.00002 0.00009 0.00007 0.81580 D11 2.77215 -0.00001 -0.00144 0.00133 -0.00011 2.77204 D12 -1.53712 -0.00002 -0.00143 0.00121 -0.00021 -1.53733 D13 -1.27873 0.00001 0.00075 -0.00059 0.00016 -1.27858 D14 0.67768 -0.00000 -0.00067 0.00065 -0.00002 0.67766 D15 2.65160 -0.00002 -0.00066 0.00053 -0.00013 2.65147 D16 2.99356 0.00001 0.00140 -0.00097 0.00043 2.99399 D17 -1.33321 -0.00000 -0.00001 0.00027 0.00026 -1.33295 D18 0.64071 -0.00002 -0.00001 0.00015 0.00015 0.64086 D19 0.96416 -0.00001 -0.00159 0.00095 -0.00064 0.96352 D20 -1.16781 -0.00000 -0.00074 0.00057 -0.00016 -1.16798 D21 3.06682 -0.00001 -0.00168 0.00097 -0.00070 3.06612 D22 -1.09707 -0.00000 -0.00207 0.00103 -0.00104 -1.09811 D23 3.05414 -0.00000 -0.00122 0.00066 -0.00056 3.05358 D24 1.00559 -0.00001 -0.00216 0.00106 -0.00110 1.00449 D25 -3.13878 -0.00001 -0.00164 0.00074 -0.00090 -3.13968 D26 1.01243 -0.00001 -0.00079 0.00037 -0.00042 1.01201 D27 -1.03613 -0.00001 -0.00173 0.00077 -0.00096 -1.03708 D28 -3.10468 -0.00001 -0.00285 0.00137 -0.00148 -3.10616 D29 -1.01332 -0.00002 -0.00304 0.00146 -0.00157 -1.01490 D30 1.08639 -0.00001 -0.00314 0.00165 -0.00150 1.08489 D31 0.99692 0.00000 -0.00274 0.00155 -0.00119 0.99573 D32 3.08827 0.00000 -0.00293 0.00164 -0.00129 3.08699 D33 -1.09520 0.00001 -0.00303 0.00183 -0.00121 -1.09641 D34 -1.01973 0.00000 -0.00268 0.00171 -0.00098 -1.02071 D35 1.07163 -0.00000 -0.00287 0.00180 -0.00108 1.07055 D36 -3.11185 0.00001 -0.00298 0.00198 -0.00100 -3.11285 D37 -0.99090 -0.00000 0.00061 -0.00071 -0.00011 -0.99101 D38 1.15453 -0.00001 0.00084 -0.00109 -0.00025 1.15428 D39 -3.11392 -0.00001 0.00085 -0.00086 -0.00001 -3.11393 D40 1.09956 0.00000 0.00178 -0.00177 0.00000 1.09956 D41 -3.03819 -0.00001 0.00201 -0.00216 -0.00015 -3.03834 D42 -1.02346 -0.00000 0.00202 -0.00192 0.00010 -1.02336 D43 -3.08560 0.00001 0.00075 -0.00024 0.00050 -3.08510 D44 -0.94016 0.00000 0.00098 -0.00062 0.00035 -0.93981 D45 1.07457 0.00001 0.00098 -0.00039 0.00060 1.07517 D46 -2.80344 0.00000 0.00801 0.00031 0.00832 -2.79513 D47 1.36196 -0.00001 0.00725 0.00101 0.00826 1.37021 D48 -0.74906 -0.00002 0.00854 -0.00055 0.00799 -0.74107 D49 0.95734 0.00001 0.00061 0.00017 0.00078 0.95812 D50 -1.11499 0.00003 0.00051 0.00079 0.00130 -1.11369 D51 -3.11443 -0.00000 0.00106 0.00002 0.00108 -3.11336 D52 -1.15651 0.00002 -0.00003 0.00059 0.00056 -1.15595 D53 3.05435 0.00004 -0.00012 0.00120 0.00108 3.05543 D54 1.05490 0.00001 0.00042 0.00043 0.00085 1.05576 D55 3.08681 -0.00001 0.00021 0.00021 0.00042 3.08724 D56 1.01449 0.00001 0.00012 0.00082 0.00094 1.01543 D57 -0.98496 -0.00002 0.00066 0.00005 0.00071 -0.98424 D58 -0.83456 0.00001 -0.00078 0.00017 -0.00061 -0.83517 D59 -2.80082 0.00002 0.00062 -0.00075 -0.00014 -2.80096 D60 1.50581 0.00000 0.00106 -0.00150 -0.00043 1.50537 D61 1.23828 -0.00001 -0.00064 -0.00049 -0.00113 1.23716 D62 -0.72798 0.00000 0.00076 -0.00141 -0.00066 -0.72864 D63 -2.70454 -0.00002 0.00121 -0.00216 -0.00095 -2.70549 D64 -3.03528 -0.00000 -0.00094 0.00006 -0.00088 -3.03617 D65 1.28164 0.00001 0.00046 -0.00087 -0.00041 1.28123 D66 -0.69492 -0.00001 0.00091 -0.00162 -0.00071 -0.69563 D67 0.95120 -0.00001 -0.00071 -0.00142 -0.00212 0.94908 D68 3.08800 -0.00002 -0.00157 -0.00042 -0.00199 3.08601 D69 -1.15780 0.00003 -0.00133 -0.00025 -0.00157 -1.15937 D70 -1.33322 -0.00000 -0.00196 -0.00015 -0.00211 -1.33533 D71 0.80358 -0.00001 -0.00282 0.00085 -0.00197 0.80160 D72 2.84097 0.00003 -0.00258 0.00102 -0.00156 2.83941 D73 2.95378 -0.00002 -0.00112 -0.00132 -0.00244 2.95134 D74 -1.19261 -0.00003 -0.00199 -0.00032 -0.00231 -1.19491 D75 0.84478 0.00001 -0.00174 -0.00015 -0.00189 0.84289 D76 1.02896 0.00003 0.00053 -0.00033 0.00020 1.02916 D77 3.10936 0.00003 0.00040 -0.00030 0.00010 3.10946 D78 -1.09971 0.00003 -0.00012 0.00004 -0.00007 -1.09978 D79 -1.12330 0.00002 0.00097 -0.00104 -0.00007 -1.12337 D80 0.95710 0.00001 0.00085 -0.00101 -0.00016 0.95693 D81 3.03122 0.00001 0.00033 -0.00066 -0.00034 3.03088 D82 -3.13991 -0.00004 0.00184 -0.00221 -0.00037 -3.14028 D83 -1.05952 -0.00004 0.00172 -0.00219 -0.00047 -1.05998 D84 1.01460 -0.00004 0.00120 -0.00184 -0.00064 1.01396 D85 -1.25256 -0.00002 0.00101 0.00020 0.00122 -1.25134 D86 0.86312 -0.00004 0.00085 -0.00006 0.00078 0.86390 D87 2.94688 -0.00004 0.00100 -0.00010 0.00090 2.94778 D88 0.95333 0.00004 0.00141 0.00042 0.00183 0.95516 D89 3.06901 0.00002 0.00124 0.00015 0.00140 3.07041 D90 -1.13042 0.00002 0.00140 0.00012 0.00152 -1.12890 D91 2.97873 0.00003 0.00024 0.00122 0.00147 2.98020 D92 -1.18877 0.00001 0.00008 0.00095 0.00103 -1.18774 D93 0.89498 0.00001 0.00023 0.00092 0.00115 0.89614 D94 1.09337 -0.00002 0.00023 -0.00341 -0.00318 1.09019 D95 -3.10098 -0.00000 -0.00002 -0.00300 -0.00302 -3.10401 D96 -1.01651 0.00002 0.00050 -0.00306 -0.00256 -1.01908 D97 -1.09164 -0.00005 -0.00122 -0.00211 -0.00333 -1.09497 D98 0.99719 -0.00003 -0.00148 -0.00170 -0.00318 0.99402 D99 3.08166 -0.00001 -0.00096 -0.00176 -0.00272 3.07894 D100 -3.12125 -0.00002 0.00031 -0.00341 -0.00311 -3.12436 D101 -1.03242 -0.00000 0.00005 -0.00301 -0.00295 -1.03538 D102 1.05204 0.00002 0.00057 -0.00307 -0.00249 1.04955 D103 -1.17281 0.00012 0.01395 0.00225 0.01620 -1.15661 D104 0.95791 0.00006 0.01316 0.00260 0.01576 0.97367 D105 3.03161 0.00009 0.01382 0.00225 0.01607 3.04768 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.044274 0.001800 NO RMS Displacement 0.005399 0.001200 NO Predicted change in Energy=-3.051240D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047298 0.010670 -0.040861 2 6 0 0.015860 -0.024123 1.503148 3 6 0 1.436563 0.016720 2.090008 4 6 0 2.199347 1.240881 1.560571 5 6 0 2.248327 1.246795 0.025156 6 6 0 0.871822 1.158495 -0.686759 7 1 0 1.103938 0.819318 -1.707368 8 6 0 0.096920 2.508867 -0.935109 9 6 0 -0.596506 3.103234 0.307921 10 1 0 0.109371 3.311407 1.118612 11 1 0 -1.079391 4.053627 0.046804 12 1 0 -1.377875 2.441837 0.696522 13 6 0 1.062609 3.571863 -1.503759 14 1 0 1.772241 3.932846 -0.751665 15 1 0 1.639554 3.178651 -2.350327 16 1 0 0.500020 4.442432 -1.862258 17 6 0 -0.988014 2.258615 -2.008519 18 1 0 -1.733442 1.524994 -1.683508 19 1 0 -1.524150 3.188074 -2.235839 20 1 0 -0.544924 1.893351 -2.943316 21 1 0 2.821237 0.361825 -0.279223 22 1 0 2.820132 2.110876 -0.326720 23 1 0 1.715415 2.145128 1.950282 24 1 0 3.221779 1.250362 1.959936 25 8 0 2.089705 -1.206428 1.735039 26 6 0 3.206584 -1.533424 2.532615 27 1 0 4.041353 -0.827083 2.408150 28 1 0 2.943206 -1.570561 3.602157 29 1 0 3.543354 -2.525440 2.218056 30 1 0 1.367152 0.068992 3.190703 31 1 0 -0.479290 0.882778 1.872472 32 6 0 -0.778766 -1.233566 2.011985 33 1 0 -0.832124 -1.239484 3.107939 34 1 0 -1.805698 -1.216914 1.627790 35 1 0 -0.308391 -2.169141 1.694514 36 1 0 0.482953 -0.939557 -0.375792 37 1 0 -0.983348 0.015363 -0.414756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544720 0.000000 3 C 2.543756 1.537683 0.000000 4 C 2.951155 2.524113 1.536461 0.000000 5 C 2.525250 2.963714 2.536860 1.536207 0.000000 6 C 1.553875 2.631910 3.054999 2.611437 1.552220 7 H 2.132521 3.493239 3.895494 3.472328 2.119906 8 C 2.653890 3.516775 4.142074 3.500915 2.672731 9 C 3.178063 3.403516 4.103142 3.585287 3.408723 10 H 3.499014 3.358925 3.682393 2.974964 3.167555 11 H 4.197930 4.466381 5.177000 4.577462 4.353445 12 H 2.912976 2.945183 3.967879 3.871097 3.876622 13 C 3.981585 4.802946 5.068930 4.014445 3.024806 14 H 4.343286 4.881256 4.850137 3.574287 2.836367 15 H 4.231432 5.267201 5.454869 4.400391 3.121793 16 H 4.812791 5.613420 6.007034 4.985319 4.102561 17 C 3.161773 4.307024 5.263325 4.892183 3.953924 18 H 2.857009 3.951531 5.153955 5.106036 4.341821 19 H 4.169325 5.164287 6.126685 5.662925 4.807520 20 H 3.509909 4.874652 5.725591 5.314296 4.126998 21 H 2.806219 3.346034 2.765805 2.131743 1.097289 22 H 3.490155 3.971218 3.484297 2.168901 1.094264 23 H 3.362020 2.791786 2.151141 1.097146 2.190230 24 H 3.951880 3.480070 2.173888 1.097702 2.165871 25 O 2.967587 2.398427 1.431324 2.455969 2.994522 26 C 4.357533 3.676753 2.394122 3.107437 3.864612 27 H 4.759407 4.203376 2.756474 2.896179 3.632434 28 H 4.915094 3.920033 2.660080 3.553252 4.606005 29 H 4.874111 4.383023 3.304170 4.052630 4.551445 30 H 3.491192 2.163910 1.104119 2.173293 3.490613 31 H 2.167651 1.097289 2.113734 2.720407 3.314359 32 C 2.538638 1.533981 2.544992 3.898181 4.388960 33 H 3.500173 2.184384 2.785888 4.211457 5.017401 34 H 2.779380 2.180908 3.499679 4.699538 5.007336 35 H 2.808846 2.177811 2.824760 4.234966 4.581722 36 H 1.097682 2.141637 2.811407 3.383758 2.838562 37 H 1.096381 2.162945 3.482789 3.941239 3.486212 6 7 8 9 10 6 C 0.000000 7 H 1.100255 0.000000 8 C 1.576596 2.113065 0.000000 9 C 2.631992 3.488434 1.542477 0.000000 10 H 2.911310 3.896900 2.204993 1.094905 0.000000 11 H 3.567511 4.278411 2.175809 1.097546 1.764318 12 H 2.936251 3.817152 2.200394 1.094986 1.773756 13 C 2.555040 2.760375 1.544629 2.500892 2.802379 14 H 2.917531 3.324763 2.206370 2.724324 2.578615 15 H 2.727251 2.503344 2.197992 3.474469 3.793761 16 H 3.507745 3.676366 2.181918 2.775878 3.212072 17 C 2.533042 2.557055 1.546582 2.496508 3.477293 18 H 2.813402 2.923914 2.208695 2.783749 3.799883 19 H 3.501360 3.577308 2.186570 2.708955 3.733088 20 H 2.763916 2.323760 2.196297 3.469441 4.351809 21 H 2.144992 2.279916 3.530139 4.420524 4.243606 22 H 2.198310 2.553357 2.818584 3.613995 3.298255 23 H 2.939231 3.938284 3.328260 2.993375 2.152036 24 H 3.540584 4.256779 4.441832 4.554293 3.826594 25 O 3.597389 4.114067 4.990421 5.274996 4.971171 26 C 4.802282 5.285260 6.167272 6.396199 5.921531 27 H 4.854577 5.317569 6.153414 6.431803 5.852393 28 H 5.489370 6.106184 6.732746 6.725021 6.167028 29 H 5.398741 5.705007 6.867649 7.243550 6.860743 30 H 4.057966 4.962194 4.958711 4.623095 4.048313 31 H 2.907092 3.914830 3.295254 2.718820 2.610185 32 C 3.966058 4.646772 4.843346 4.663141 4.716321 33 H 4.801403 5.583385 5.591020 5.172506 5.055140 34 H 4.262489 4.871909 4.906103 4.676310 4.942918 35 H 4.258700 4.743243 5.381724 5.459266 5.526535 36 H 2.156326 2.291802 3.514753 4.239912 4.521449 37 H 2.195995 2.583399 2.766824 3.194817 3.795940 11 12 13 14 15 11 H 0.000000 12 H 1.763261 0.000000 13 C 2.687844 3.474788 0.000000 14 H 2.963773 3.774067 1.095231 0.000000 15 H 3.728871 4.350984 1.097342 1.772607 0.000000 16 H 2.508032 3.751829 1.096777 1.763985 1.770281 17 C 2.730342 2.739125 2.486857 3.464352 2.804891 18 H 3.133009 2.575184 3.469854 4.353837 3.815276 19 H 2.481422 3.029357 2.715614 3.691024 3.165789 20 H 3.727367 3.773999 2.733842 3.785780 2.602993 21 H 5.380576 4.786551 3.859612 3.751770 3.690577 22 H 4.372652 4.333569 2.570757 2.144348 2.574663 23 H 3.882852 3.350880 3.793695 3.240321 4.423705 24 H 5.478908 4.916569 4.695589 4.080399 4.979970 25 O 6.368790 5.139307 5.863173 5.718095 6.010139 26 C 7.467529 6.339654 6.852219 6.536355 6.964363 27 H 7.457835 6.556184 6.597475 6.147375 6.667657 28 H 7.775173 6.573720 7.486758 7.114380 7.725709 29 H 8.328759 7.155935 7.561950 7.325676 7.551902 30 H 5.634447 4.403012 5.865222 5.534955 6.359811 31 H 3.707758 2.149647 4.583401 4.610683 5.252862 32 C 5.648603 3.949426 6.232436 6.390399 6.659256 33 H 6.119535 4.434513 6.928696 6.959328 7.444580 34 H 5.550282 3.799572 6.400481 6.706972 6.856833 35 H 6.483226 4.837448 6.713249 6.895437 6.982414 36 H 5.248942 4.005791 4.686280 5.054092 4.711279 37 H 4.065691 2.697845 4.245063 4.801401 4.542295 16 17 18 19 20 16 H 0.000000 17 C 2.646638 0.000000 18 H 3.678553 1.095215 0.000000 19 H 2.410445 1.096818 1.764853 0.000000 20 H 2.959461 1.097084 1.770700 1.770795 0.000000 21 H 4.954332 4.593329 4.906127 5.540616 4.557851 22 H 3.630007 4.165603 4.787397 4.865992 4.268195 23 H 4.614136 4.795155 5.048130 5.395010 5.396279 24 H 5.675073 5.872611 6.156649 6.624432 6.216379 25 O 6.883115 5.957609 5.810644 6.938261 6.199750 26 C 7.896281 7.252318 7.178682 8.210393 7.470102 27 H 7.651485 7.370416 7.458029 8.286311 7.554660 28 H 8.484402 7.848360 7.706604 8.756944 8.185899 29 H 8.629141 7.828436 7.711860 8.840872 7.929658 30 H 6.738792 6.113360 5.957480 6.894611 6.679111 31 H 5.251514 4.148954 3.824962 4.825386 4.921116 32 C 6.990136 5.329500 4.709324 6.176610 5.864069 33 H 7.665614 6.199931 5.604702 6.974105 6.820178 34 H 7.037397 5.096140 4.299764 5.866073 5.670830 35 H 7.550964 5.812001 5.204655 6.754664 6.170029 36 H 5.583518 3.880444 3.563220 4.952330 3.959050 37 H 4.888209 2.751778 2.109824 3.697960 3.180043 21 22 23 24 25 21 H 0.000000 22 H 1.749695 0.000000 23 H 3.061651 2.531070 0.000000 24 H 2.442082 2.476005 1.752094 0.000000 25 O 2.655524 3.973522 3.379254 2.714404 0.000000 26 C 3.412754 4.648232 4.011789 2.842122 1.410841 27 H 3.181848 4.195533 3.801799 2.277801 2.099026 28 H 4.337522 5.385554 4.247647 3.275988 2.084991 29 H 3.885119 5.338010 5.022676 3.798252 2.021433 30 H 3.773659 4.318878 2.443414 2.519934 2.065851 31 H 3.974250 4.151006 2.533044 3.720307 3.314122 32 C 4.555758 5.441222 4.200038 4.709243 2.881937 33 H 5.232982 6.029989 4.391551 4.894014 3.228472 34 H 5.247632 6.024333 4.879095 5.610107 3.896893 35 H 4.482856 5.673763 4.772225 4.921946 2.584439 36 H 2.677778 3.843169 4.055227 4.213376 2.666173 37 H 3.822732 4.343430 4.172845 4.984725 3.944369 26 27 28 29 30 26 C 0.000000 27 H 1.100567 0.000000 28 H 1.102119 1.784471 0.000000 29 H 1.093826 1.780043 1.785415 0.000000 30 H 2.526723 2.926891 2.311141 3.523205 0.000000 31 H 4.456399 4.862796 4.552379 5.283657 2.410255 32 C 4.030383 4.853424 4.061439 4.515764 2.773265 33 H 4.090057 4.940704 3.821908 4.646545 2.560425 34 H 5.103123 5.911763 5.155122 5.538322 3.763407 35 H 3.669006 4.607675 3.817104 3.903458 3.171004 36 H 4.028607 4.519424 4.719649 4.313829 3.810363 37 H 5.351754 5.824615 5.836829 5.820516 4.304308 31 32 33 34 35 31 H 0.000000 32 C 2.141976 0.000000 33 H 2.480900 1.097268 0.000000 34 H 2.495583 1.096573 1.771778 0.000000 35 H 3.061876 1.094231 1.770969 1.775702 0.000000 36 H 3.049837 2.716589 3.735742 3.054373 2.534614 37 H 2.497578 2.736924 3.742578 2.523243 3.110730 36 37 36 H 0.000000 37 H 1.750265 0.000000 Stoichiometry C12H24O Framework group C1[X(C12H24O)] Deg. of freedom 105 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 0.025247 0.998249 -0.810661 2 6 0 -0.950255 1.178847 0.373376 3 6 0 -1.780281 -0.093763 0.610000 4 6 0 -0.856992 -1.305659 0.808901 5 6 0 0.086823 -1.490781 -0.388961 6 6 0 0.946164 -0.252263 -0.759087 7 1 0 1.263769 -0.430061 -1.797391 8 6 0 2.316384 -0.068759 -0.001143 9 6 0 2.199157 0.458188 1.443786 10 1 0 1.595018 -0.198314 2.078483 11 1 0 3.195622 0.521978 1.899413 12 1 0 1.764554 1.462599 1.479451 13 6 0 3.080720 -1.410539 0.034827 14 1 0 2.618903 -2.133321 0.715888 15 1 0 3.132349 -1.870299 -0.960218 16 1 0 4.109564 -1.251930 0.380142 17 6 0 3.186255 0.929512 -0.800327 18 1 0 2.728173 1.922288 -0.863985 19 1 0 4.165467 1.053316 -0.321968 20 1 0 3.358897 0.574722 -1.824003 21 1 0 -0.542679 -1.712945 -1.259831 22 1 0 0.713343 -2.375030 -0.237341 23 1 0 -0.298021 -1.165138 1.742461 24 1 0 -1.453975 -2.216074 0.949278 25 8 0 -2.643158 -0.267051 -0.518762 26 6 0 -3.756890 -1.102077 -0.288966 27 1 0 -3.473887 -2.148958 -0.101353 28 1 0 -4.357923 -0.749313 0.564839 29 1 0 -4.373142 -1.067113 -1.191999 30 1 0 -2.405360 0.049281 1.508829 31 1 0 -0.372828 1.326881 1.294629 32 6 0 -1.839341 2.412708 0.172853 33 1 0 -2.507827 2.562446 1.030001 34 1 0 -1.231929 3.318789 0.060862 35 1 0 -2.460577 2.302968 -0.721219 36 1 0 -0.583334 0.924473 -1.721206 37 1 0 0.619146 1.913183 -0.921253 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3575177 0.4977518 0.4291755 Standard basis: 6-31G(d) (6D, 7F) There are 243 symmetry adapted cartesian basis functions of A symmetry. There are 243 symmetry adapted basis functions of A symmetry. 243 basis functions, 460 primitive gaussians, 243 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 917.7847308828 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 243 RedAO= T EigKep= 2.54D-03 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 Initial guess from the checkpoint file: "/scratch/webmo-13362/530571/Gau-31645.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000045 0.000013 -0.000033 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -546.952190046 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0099 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 -0.000038334 -0.000059306 0.000003380 2 6 -0.000027246 -0.000019497 -0.000034349 3 6 0.000092214 -0.000013970 -0.000037555 4 6 0.000044563 0.000065465 -0.000012829 5 6 0.000102009 -0.000012577 0.000021256 6 6 0.000038084 -0.000073184 -0.000064385 7 1 0.000002979 -0.000001991 0.000024911 8 6 0.000025078 0.000131601 -0.000002273 9 6 -0.000038206 0.000034100 0.000048108 10 1 0.000018957 -0.000018435 0.000011476 11 1 0.000014101 -0.000006693 -0.000030678 12 1 0.000016055 -0.000046259 0.000011974 13 6 -0.000038609 0.000028315 0.000016335 14 1 0.000002671 -0.000014034 0.000015634 15 1 0.000003108 -0.000007608 -0.000011469 16 1 -0.000014477 -0.000000630 -0.000019929 17 6 -0.000072120 -0.000021573 -0.000036501 18 1 0.000022348 -0.000015069 0.000019267 19 1 -0.000000770 0.000012591 0.000001324 20 1 0.000028747 0.000005368 0.000002610 21 1 -0.000019846 -0.000024442 0.000002056 22 1 -0.000031246 -0.000004771 -0.000005134 23 1 -0.000041775 -0.000025708 0.000016609 24 1 0.000016726 -0.000000919 -0.000008927 25 8 -0.000119158 -0.000003448 0.000061781 26 6 0.000089385 -0.000007165 -0.000051479 27 1 -0.000005045 0.000029731 0.000035489 28 1 -0.000005204 0.000001550 0.000033482 29 1 -0.000008226 0.000014354 -0.000020796 30 1 0.000010049 -0.000010074 0.000022015 31 1 -0.000015482 0.000035839 -0.000014571 32 6 -0.000047135 -0.000030543 -0.000024577 33 1 0.000002861 0.000004282 0.000020612 34 1 -0.000007011 0.000009363 0.000000168 35 1 0.000021538 0.000017753 0.000001445 36 1 0.000005676 0.000008303 -0.000000352 37 1 -0.000027263 0.000019278 0.000005872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131601 RMS 0.000034672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098335 RMS 0.000022337 Search for a local minimum. Step number 9 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -3.55D-06 DEPred=-3.05D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.39D-02 DXNew= 7.1352D-01 1.0163D-01 Trust test= 1.16D+00 RLast= 3.39D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00200 0.00233 0.00236 0.00248 0.00294 Eigenvalues --- 0.00356 0.00453 0.00514 0.00625 0.01150 Eigenvalues --- 0.01721 0.02308 0.03340 0.03532 0.03796 Eigenvalues --- 0.04200 0.04357 0.04593 0.04742 0.04777 Eigenvalues --- 0.05057 0.05097 0.05198 0.05229 0.05271 Eigenvalues --- 0.05402 0.05434 0.05449 0.05457 0.05484 Eigenvalues --- 0.05497 0.05518 0.05631 0.06233 0.06607 Eigenvalues --- 0.06744 0.08090 0.08222 0.08823 0.08893 Eigenvalues --- 0.09134 0.09972 0.10159 0.10543 0.12972 Eigenvalues --- 0.14608 0.15070 0.15576 0.15851 0.15867 Eigenvalues --- 0.15991 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16020 0.16034 Eigenvalues --- 0.16217 0.16224 0.16595 0.17579 0.18363 Eigenvalues --- 0.21176 0.24254 0.25141 0.26678 0.27254 Eigenvalues --- 0.27284 0.27547 0.28181 0.28307 0.28430 Eigenvalues --- 0.28525 0.28598 0.29025 0.29302 0.31645 Eigenvalues --- 0.31678 0.31903 0.31986 0.32048 0.32071 Eigenvalues --- 0.32110 0.32132 0.32146 0.32157 0.32172 Eigenvalues --- 0.32177 0.32183 0.32196 0.32204 0.32235 Eigenvalues --- 0.32277 0.32290 0.32357 0.32384 0.32458 Eigenvalues --- 0.32904 0.33276 0.37480 0.41308 0.42748 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.67142692D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29951 0.02608 -0.32656 -0.16712 0.13166 RFO-DIIS coefs: 0.01061 0.02155 0.00427 Iteration 1 RMS(Cart)= 0.00296447 RMS(Int)= 0.00000341 Iteration 2 RMS(Cart)= 0.00000490 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91910 -0.00001 -0.00000 -0.00001 -0.00001 2.91908 R2 2.93640 0.00003 0.00042 -0.00025 0.00017 2.93657 R3 2.07432 -0.00001 -0.00026 0.00020 -0.00006 2.07426 R4 2.07186 0.00002 -0.00027 0.00031 0.00004 2.07190 R5 2.90580 0.00010 0.00011 0.00029 0.00040 2.90620 R6 2.07358 0.00003 -0.00031 0.00026 -0.00005 2.07352 R7 2.89880 0.00001 -0.00019 0.00020 0.00001 2.89881 R8 2.90349 0.00002 -0.00008 0.00016 0.00007 2.90357 R9 2.70481 -0.00007 -0.00007 -0.00017 -0.00024 2.70457 R10 2.08648 0.00002 -0.00020 0.00022 0.00002 2.08650 R11 2.90301 -0.00000 -0.00009 0.00007 -0.00002 2.90300 R12 2.07330 0.00000 -0.00020 0.00015 -0.00005 2.07325 R13 2.07436 0.00001 -0.00038 0.00034 -0.00004 2.07432 R14 2.93327 0.00003 -0.00010 0.00010 0.00000 2.93327 R15 2.07358 0.00001 -0.00035 0.00031 -0.00003 2.07354 R16 2.06786 -0.00002 -0.00019 0.00012 -0.00007 2.06779 R17 2.07918 -0.00002 -0.00047 0.00034 -0.00012 2.07906 R18 2.97933 0.00008 0.00026 0.00003 0.00029 2.97962 R19 2.91486 0.00001 0.00028 -0.00010 0.00018 2.91504 R20 2.91892 -0.00002 -0.00044 0.00024 -0.00020 2.91872 R21 2.92262 0.00002 0.00014 -0.00007 0.00007 2.92268 R22 2.06907 0.00002 -0.00018 0.00016 -0.00002 2.06905 R23 2.07406 -0.00000 -0.00027 0.00020 -0.00006 2.07400 R24 2.06922 0.00002 -0.00031 0.00027 -0.00003 2.06919 R25 2.06969 0.00001 -0.00033 0.00029 -0.00003 2.06965 R26 2.07367 0.00001 -0.00024 0.00023 -0.00001 2.07366 R27 2.07261 0.00001 -0.00024 0.00021 -0.00002 2.07259 R28 2.06966 -0.00000 -0.00032 0.00028 -0.00004 2.06961 R29 2.07269 0.00001 -0.00023 0.00020 -0.00003 2.07266 R30 2.07319 0.00001 -0.00030 0.00026 -0.00003 2.07316 R31 2.66610 0.00004 0.00013 0.00010 0.00023 2.66633 R32 2.07977 0.00001 -0.00032 0.00023 -0.00009 2.07968 R33 2.08270 0.00003 -0.00028 0.00028 0.00000 2.08270 R34 2.06703 -0.00001 -0.00028 0.00017 -0.00011 2.06693 R35 2.07354 0.00002 -0.00029 0.00029 -0.00001 2.07353 R36 2.07222 0.00001 -0.00024 0.00022 -0.00002 2.07221 R37 2.06780 -0.00001 -0.00028 0.00020 -0.00007 2.06772 A1 2.02964 -0.00003 0.00029 -0.00044 -0.00015 2.02950 A2 1.86875 0.00002 -0.00004 0.00017 0.00014 1.86889 A3 1.89846 -0.00000 -0.00025 0.00017 -0.00007 1.89839 A4 1.87761 0.00000 -0.00006 0.00010 0.00005 1.87766 A5 1.93253 0.00001 0.00004 -0.00008 -0.00004 1.93248 A6 1.84704 0.00000 -0.00001 0.00013 0.00012 1.84715 A7 1.94129 0.00001 -0.00010 0.00027 0.00018 1.94147 A8 1.90391 -0.00001 0.00026 -0.00044 -0.00017 1.90374 A9 1.93891 -0.00002 -0.00009 0.00007 -0.00002 1.93889 A10 1.84057 -0.00001 -0.00009 0.00001 -0.00008 1.84049 A11 1.95298 0.00002 -0.00017 0.00036 0.00019 1.95317 A12 1.88203 0.00000 0.00022 -0.00033 -0.00011 1.88192 A13 1.92659 -0.00001 0.00010 -0.00004 0.00007 1.92666 A14 1.87995 0.00002 0.00002 0.00013 0.00015 1.88011 A15 1.90037 0.00001 -0.00041 0.00032 -0.00009 1.90028 A16 1.94858 0.00000 0.00009 -0.00017 -0.00008 1.94850 A17 1.91453 -0.00001 -0.00007 0.00002 -0.00005 1.91448 A18 1.89270 -0.00001 0.00026 -0.00026 -0.00000 1.89270 A19 1.94260 0.00002 -0.00018 -0.00001 -0.00019 1.94242 A20 1.89155 -0.00005 -0.00003 -0.00026 -0.00028 1.89127 A21 1.92189 0.00001 -0.00018 0.00033 0.00015 1.92204 A22 1.94541 0.00001 -0.00008 0.00013 0.00004 1.94545 A23 1.91123 -0.00001 0.00018 -0.00004 0.00015 1.91138 A24 1.84885 0.00001 0.00030 -0.00015 0.00015 1.84900 A25 2.01519 -0.00003 -0.00032 0.00003 -0.00029 2.01490 A26 1.86585 0.00003 -0.00003 0.00012 0.00010 1.86595 A27 1.91888 0.00001 0.00016 0.00001 0.00017 1.91906 A28 1.86493 -0.00000 -0.00016 0.00006 -0.00010 1.86483 A29 1.93995 -0.00000 -0.00007 0.00001 -0.00007 1.93989 A30 1.84920 0.00001 0.00048 -0.00025 0.00023 1.84943 A31 1.89857 0.00005 -0.00046 0.00022 -0.00024 1.89833 A32 1.84399 0.00000 0.00007 0.00001 0.00008 1.84407 A33 2.02346 -0.00008 0.00005 -0.00039 -0.00034 2.02312 A34 1.82957 -0.00002 0.00023 -0.00019 0.00004 1.82961 A35 2.04810 0.00001 -0.00018 0.00037 0.00019 2.04830 A36 1.79426 0.00004 0.00042 -0.00006 0.00035 1.79461 A37 2.00872 -0.00005 0.00023 -0.00023 -0.00000 2.00871 A38 1.91787 0.00006 -0.00019 0.00071 0.00052 1.91839 A39 1.89181 -0.00002 0.00004 -0.00048 -0.00044 1.89137 A40 1.88868 -0.00000 -0.00031 0.00026 -0.00005 1.88862 A41 1.88210 0.00004 -0.00002 -0.00014 -0.00016 1.88194 A42 1.86964 -0.00002 0.00027 -0.00013 0.00013 1.86977 A43 1.96072 -0.00001 0.00039 -0.00028 0.00011 1.96084 A44 1.91743 -0.00003 -0.00067 0.00035 -0.00032 1.91711 A45 1.95416 -0.00003 0.00010 -0.00017 -0.00008 1.95408 A46 1.87042 0.00003 0.00018 -0.00002 0.00016 1.87058 A47 1.88822 0.00001 -0.00027 0.00015 -0.00012 1.88810 A48 1.86870 0.00004 0.00028 -0.00001 0.00027 1.86897 A49 1.95962 -0.00002 -0.00016 0.00001 -0.00016 1.95946 A50 1.94563 -0.00000 0.00010 -0.00006 0.00004 1.94567 A51 1.92399 -0.00000 -0.00043 0.00036 -0.00007 1.92391 A52 1.88306 0.00001 -0.00030 0.00023 -0.00007 1.88300 A53 1.87046 0.00002 0.00061 -0.00031 0.00030 1.87076 A54 1.87753 -0.00000 0.00022 -0.00024 -0.00002 1.87751 A55 1.96047 -0.00003 -0.00035 0.00007 -0.00028 1.96019 A56 1.92797 0.00000 0.00030 -0.00011 0.00019 1.92816 A57 1.94114 -0.00004 -0.00009 -0.00013 -0.00022 1.94092 A58 1.87176 0.00002 0.00016 0.00008 0.00024 1.87200 A59 1.88045 0.00003 -0.00016 0.00017 0.00001 1.88046 A60 1.87860 0.00001 0.00016 -0.00007 0.00009 1.87869 A61 2.00326 -0.00004 0.00007 -0.00028 -0.00021 2.00304 A62 1.96900 0.00001 -0.00052 0.00050 -0.00002 1.96898 A63 1.94683 -0.00000 -0.00017 0.00007 -0.00011 1.94673 A64 1.86644 -0.00002 0.00016 -0.00035 -0.00019 1.86626 A65 1.88876 -0.00002 -0.00026 0.00017 -0.00008 1.88868 A66 1.89232 0.00002 0.00048 -0.00025 0.00023 1.89255 A67 1.89874 0.00002 0.00036 -0.00018 0.00018 1.89892 A68 1.93987 -0.00000 -0.00012 0.00009 -0.00003 1.93985 A69 1.93577 -0.00000 -0.00028 0.00023 -0.00004 1.93573 A70 1.93392 -0.00003 0.00033 -0.00032 0.00001 1.93393 A71 1.88019 0.00000 0.00014 -0.00010 0.00003 1.88023 A72 1.88187 0.00001 -0.00016 0.00010 -0.00005 1.88181 A73 1.89010 0.00002 0.00009 -0.00001 0.00009 1.89018 D1 -0.91200 0.00001 0.00057 -0.00027 0.00030 -0.91171 D2 1.11099 -0.00000 0.00056 -0.00036 0.00020 1.11119 D3 -3.09986 -0.00001 0.00094 -0.00100 -0.00006 -3.09992 D4 1.18714 0.00001 0.00065 -0.00029 0.00036 1.18751 D5 -3.07305 -0.00000 0.00065 -0.00038 0.00027 -3.07278 D6 -1.00072 -0.00001 0.00102 -0.00101 0.00001 -1.00071 D7 -3.10747 0.00002 0.00050 0.00003 0.00053 -3.10693 D8 -1.08447 0.00001 0.00049 -0.00006 0.00044 -1.08404 D9 0.98786 0.00000 0.00087 -0.00069 0.00018 0.98804 D10 0.81580 0.00001 0.00038 0.00034 0.00072 0.81652 D11 2.77204 0.00001 0.00048 0.00022 0.00069 2.77274 D12 -1.53733 0.00002 0.00106 -0.00006 0.00100 -1.53633 D13 -1.27858 0.00000 0.00028 0.00032 0.00060 -1.27798 D14 0.67766 0.00000 0.00038 0.00020 0.00058 0.67824 D15 2.65147 0.00001 0.00096 -0.00008 0.00089 2.65236 D16 2.99399 -0.00001 0.00031 0.00015 0.00046 2.99445 D17 -1.33295 -0.00001 0.00040 0.00003 0.00044 -1.33252 D18 0.64086 -0.00000 0.00099 -0.00024 0.00074 0.64160 D19 0.96352 0.00001 -0.00063 -0.00000 -0.00063 0.96289 D20 -1.16798 0.00000 -0.00081 0.00015 -0.00067 -1.16865 D21 3.06612 -0.00000 -0.00091 0.00021 -0.00070 3.06541 D22 -1.09811 0.00001 -0.00084 0.00037 -0.00047 -1.09858 D23 3.05358 0.00001 -0.00103 0.00052 -0.00051 3.05307 D24 1.00449 0.00001 -0.00112 0.00058 -0.00055 1.00394 D25 -3.13968 0.00000 -0.00096 0.00057 -0.00039 -3.14006 D26 1.01201 -0.00000 -0.00114 0.00072 -0.00043 1.01158 D27 -1.03708 -0.00000 -0.00124 0.00078 -0.00046 -1.03755 D28 -3.10616 0.00001 -0.00118 0.00122 0.00004 -3.10611 D29 -1.01490 0.00001 -0.00127 0.00131 0.00004 -1.01486 D30 1.08489 0.00002 -0.00112 0.00125 0.00013 1.08502 D31 0.99573 -0.00000 -0.00085 0.00054 -0.00031 0.99542 D32 3.08699 -0.00000 -0.00094 0.00063 -0.00031 3.08668 D33 -1.09641 0.00000 -0.00079 0.00056 -0.00023 -1.09664 D34 -1.02071 -0.00001 -0.00078 0.00053 -0.00025 -1.02096 D35 1.07055 -0.00001 -0.00087 0.00061 -0.00025 1.07030 D36 -3.11285 -0.00000 -0.00072 0.00055 -0.00017 -3.11301 D37 -0.99101 -0.00000 -0.00043 0.00049 0.00006 -0.99094 D38 1.15428 -0.00000 -0.00067 0.00047 -0.00020 1.15408 D39 -3.11393 -0.00000 -0.00042 0.00032 -0.00010 -3.11403 D40 1.09956 0.00001 -0.00028 0.00052 0.00025 1.09981 D41 -3.03834 0.00001 -0.00051 0.00050 -0.00001 -3.03835 D42 -1.02336 0.00001 -0.00026 0.00035 0.00009 -1.02327 D43 -3.08510 -0.00000 0.00006 0.00011 0.00016 -3.08493 D44 -0.93981 -0.00000 -0.00018 0.00008 -0.00010 -0.93991 D45 1.07517 -0.00001 0.00007 -0.00007 0.00000 1.07517 D46 -2.79513 -0.00003 0.00047 -0.00091 -0.00044 -2.79557 D47 1.37021 -0.00003 0.00027 -0.00084 -0.00057 1.36964 D48 -0.74107 -0.00001 0.00014 -0.00060 -0.00046 -0.74153 D49 0.95812 -0.00001 0.00139 -0.00031 0.00108 0.95921 D50 -1.11369 -0.00001 0.00180 -0.00049 0.00131 -1.11238 D51 -3.11336 -0.00003 0.00118 -0.00027 0.00091 -3.11245 D52 -1.15595 0.00002 0.00161 -0.00006 0.00155 -1.15440 D53 3.05543 0.00003 0.00202 -0.00025 0.00177 3.05720 D54 1.05576 0.00000 0.00139 -0.00002 0.00137 1.05713 D55 3.08724 0.00001 0.00117 0.00007 0.00124 3.08848 D56 1.01543 0.00001 0.00159 -0.00011 0.00147 1.01690 D57 -0.98424 -0.00002 0.00096 0.00011 0.00107 -0.98317 D58 -0.83517 -0.00000 -0.00118 -0.00025 -0.00142 -0.83659 D59 -2.80096 -0.00002 -0.00117 -0.00026 -0.00143 -2.80239 D60 1.50537 -0.00006 -0.00175 -0.00024 -0.00199 1.50338 D61 1.23716 0.00001 -0.00152 -0.00003 -0.00155 1.23561 D62 -0.72864 -0.00000 -0.00151 -0.00004 -0.00155 -0.73019 D63 -2.70549 -0.00005 -0.00209 -0.00002 -0.00212 -2.70761 D64 -3.03617 0.00002 -0.00108 -0.00029 -0.00136 -3.03753 D65 1.28123 0.00000 -0.00107 -0.00030 -0.00137 1.27986 D66 -0.69563 -0.00004 -0.00165 -0.00028 -0.00193 -0.69756 D67 0.94908 0.00000 -0.00357 -0.00051 -0.00408 0.94500 D68 3.08601 0.00000 -0.00396 0.00022 -0.00374 3.08227 D69 -1.15937 0.00000 -0.00372 0.00018 -0.00355 -1.16292 D70 -1.33533 0.00000 -0.00271 -0.00083 -0.00354 -1.33887 D71 0.80160 0.00000 -0.00310 -0.00010 -0.00320 0.79840 D72 2.83941 0.00000 -0.00287 -0.00014 -0.00301 2.83640 D73 2.95134 -0.00001 -0.00319 -0.00072 -0.00392 2.94742 D74 -1.19491 -0.00001 -0.00358 0.00000 -0.00358 -1.19850 D75 0.84289 -0.00001 -0.00335 -0.00004 -0.00339 0.83950 D76 1.02916 0.00002 0.00038 0.00070 0.00108 1.03024 D77 3.10946 0.00002 0.00041 0.00073 0.00114 3.11060 D78 -1.09978 0.00004 0.00038 0.00083 0.00122 -1.09856 D79 -1.12337 -0.00002 0.00071 -0.00026 0.00045 -1.12292 D80 0.95693 -0.00001 0.00073 -0.00023 0.00050 0.95743 D81 3.03088 0.00000 0.00071 -0.00013 0.00058 3.03146 D82 -3.14028 -0.00002 0.00057 -0.00016 0.00040 -3.13988 D83 -1.05998 -0.00001 0.00059 -0.00013 0.00046 -1.05953 D84 1.01396 0.00001 0.00057 -0.00003 0.00054 1.01450 D85 -1.25134 0.00001 -0.00004 -0.00054 -0.00058 -1.25192 D86 0.86390 0.00001 -0.00046 -0.00029 -0.00075 0.86316 D87 2.94778 0.00000 -0.00040 -0.00040 -0.00080 2.94698 D88 0.95516 -0.00002 -0.00009 -0.00018 -0.00027 0.95489 D89 3.07041 -0.00002 -0.00052 0.00008 -0.00044 3.06997 D90 -1.12890 -0.00003 -0.00046 -0.00003 -0.00049 -1.12939 D91 2.98020 0.00001 -0.00013 -0.00028 -0.00041 2.97978 D92 -1.18774 0.00001 -0.00056 -0.00002 -0.00058 -1.18832 D93 0.89614 0.00000 -0.00050 -0.00013 -0.00064 0.89550 D94 1.09019 -0.00004 -0.00203 -0.00062 -0.00265 1.08755 D95 -3.10401 -0.00003 -0.00185 -0.00055 -0.00240 -3.10640 D96 -1.01908 -0.00003 -0.00152 -0.00079 -0.00230 -1.02138 D97 -1.09497 0.00001 -0.00232 0.00005 -0.00227 -1.09724 D98 0.99402 0.00002 -0.00214 0.00012 -0.00202 0.99200 D99 3.07894 0.00002 -0.00181 -0.00012 -0.00193 3.07702 D100 -3.12436 0.00000 -0.00208 -0.00011 -0.00219 -3.12655 D101 -1.03538 0.00001 -0.00191 -0.00004 -0.00195 -1.03732 D102 1.04955 0.00001 -0.00157 -0.00028 -0.00185 1.04770 D103 -1.15661 0.00005 0.00618 0.00034 0.00652 -1.15009 D104 0.97367 0.00003 0.00534 0.00098 0.00632 0.97999 D105 3.04768 0.00003 0.00579 0.00058 0.00637 3.05405 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.010847 0.001800 NO RMS Displacement 0.002965 0.001200 NO Predicted change in Energy=-8.304758D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046248 0.010424 -0.040617 2 6 0 0.016012 -0.023229 1.503433 3 6 0 1.437286 0.017449 2.089476 4 6 0 2.200661 1.240419 1.558028 5 6 0 2.248556 1.244127 0.022580 6 6 0 0.871178 1.157336 -0.687830 7 1 0 1.101738 0.817779 -1.708596 8 6 0 0.096918 2.508476 -0.934973 9 6 0 -0.598851 3.100485 0.307990 10 1 0 0.105548 3.307946 1.120134 11 1 0 -1.081922 4.050851 0.047261 12 1 0 -1.380226 2.437844 0.694402 13 6 0 1.063118 3.572760 -1.500045 14 1 0 1.771075 3.932752 -0.745925 15 1 0 1.641984 3.181163 -2.346039 16 1 0 0.500721 4.443502 -1.858390 17 6 0 -0.986322 2.259746 -2.010496 18 1 0 -1.730576 1.523623 -1.688539 19 1 0 -1.523893 3.188882 -2.235662 20 1 0 -0.541281 1.898123 -2.945762 21 1 0 2.819414 0.357610 -0.281088 22 1 0 2.821478 2.106697 -0.331066 23 1 0 1.717270 2.145315 1.946825 24 1 0 3.223303 1.249878 1.956796 25 8 0 2.089517 -1.206440 1.735896 26 6 0 3.207028 -1.532430 2.533212 27 1 0 4.039438 -0.822864 2.411773 28 1 0 2.942955 -1.573917 3.602423 29 1 0 3.547112 -2.522234 2.215464 30 1 0 1.368466 0.071280 3.190144 31 1 0 -0.478395 0.884229 1.872300 32 6 0 -0.779150 -1.231704 2.013743 33 1 0 -0.831676 -1.236760 3.109738 34 1 0 -1.806341 -1.214512 1.630286 35 1 0 -0.309697 -2.167838 1.696686 36 1 0 0.480869 -0.940314 -0.375341 37 1 0 -0.984740 0.015823 -0.413624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544713 0.000000 3 C 2.544079 1.537896 0.000000 4 C 2.951279 2.524377 1.536501 0.000000 5 C 2.525110 2.963675 2.536722 1.536199 0.000000 6 C 1.553964 2.631858 3.055038 2.611189 1.552220 7 H 2.132612 3.493312 3.895956 3.472331 2.119890 8 C 2.653810 3.515949 4.141147 3.499822 2.673020 9 C 3.175872 3.400695 4.101788 3.586043 3.411049 10 H 3.496357 3.354350 3.679745 2.975889 3.171192 11 H 4.195897 4.463633 5.175461 4.577805 4.355502 12 H 2.909889 2.942939 3.967735 3.873296 3.878706 13 C 3.981733 4.800880 5.066054 4.010689 3.024266 14 H 4.342482 4.877462 4.845669 3.569509 2.836775 15 H 4.232603 5.265961 5.452044 4.395491 3.119358 16 H 4.812799 5.611460 6.004395 4.982113 4.102314 17 C 3.163238 4.308636 5.264176 4.891855 3.953393 18 H 2.857012 3.953733 5.155319 5.106371 4.340453 19 H 4.169671 5.164280 6.126450 5.662234 4.807609 20 H 3.514038 4.878268 5.727590 5.313656 4.125767 21 H 2.805141 3.344940 2.765061 2.131796 1.097272 22 H 3.490075 3.971474 3.484246 2.168992 1.094227 23 H 3.361548 2.791677 2.150943 1.097118 2.190233 24 H 3.952162 3.480381 2.174015 1.097680 2.165954 25 O 2.968451 2.398635 1.431198 2.455831 2.994331 26 C 4.358385 3.677053 2.393953 3.106839 3.864092 27 H 4.759638 4.201483 2.753397 2.892597 3.631522 28 H 4.916583 3.921402 2.662422 3.556830 4.608561 29 H 4.874455 4.384140 3.304122 4.050026 4.547578 30 H 3.491387 2.164037 1.104130 2.173301 3.490499 31 H 2.167496 1.097260 2.113837 2.720841 3.314702 32 C 2.538614 1.533986 2.545331 3.898505 4.388790 33 H 3.500137 2.184365 2.786066 4.211803 5.017287 34 H 2.779293 2.180875 3.499957 4.699783 5.007176 35 H 2.808868 2.177792 2.825192 4.235249 4.581352 36 H 1.097651 2.141712 2.812005 3.383962 2.838105 37 H 1.096403 2.162900 3.483063 3.941297 3.486145 6 7 8 9 10 6 C 0.000000 7 H 1.100190 0.000000 8 C 1.576749 2.113436 0.000000 9 C 2.632199 3.488463 1.542572 0.000000 10 H 2.912052 3.898081 2.205151 1.094895 0.000000 11 H 3.567547 4.278337 2.175631 1.097512 1.764383 12 H 2.935828 3.815646 2.200410 1.094967 1.773654 13 C 2.555544 2.763134 1.544522 2.500835 2.802213 14 H 2.918239 3.328333 2.206151 2.723959 2.578088 15 H 2.727576 2.506748 2.197918 3.474439 3.793555 16 H 3.508039 3.678251 2.181761 2.775961 3.212048 17 C 2.532796 2.555466 1.546617 2.496468 3.477319 18 H 2.811531 2.919010 2.208513 2.784497 3.800500 19 H 3.501332 3.576851 2.186726 2.708078 3.732375 20 H 2.764427 2.323195 2.196155 3.469278 4.351723 21 H 2.144907 2.280338 3.530690 4.422094 4.246525 22 H 2.198235 2.552724 2.819460 3.618654 3.305337 23 H 2.938262 3.937427 3.325987 2.993751 2.152389 24 H 3.540495 4.257093 4.440797 4.555454 3.828321 25 O 3.598088 4.115542 4.990450 5.274073 4.969404 26 C 4.802723 5.286649 6.166848 6.395329 5.919899 27 H 4.854545 5.319702 6.151585 6.429020 5.848711 28 H 5.491655 6.108781 6.734525 6.726642 6.168081 29 H 5.397127 5.703839 6.865649 7.241715 6.858215 30 H 4.057770 4.962464 4.957151 4.620955 4.044244 31 H 2.906923 3.914595 3.293926 2.715395 2.604064 32 C 3.966056 4.646927 4.842662 4.659396 4.710590 33 H 4.801347 5.583508 5.590060 5.168723 5.048888 34 H 4.262444 4.871885 4.905465 4.671798 4.936416 35 H 4.258775 4.743627 5.381345 5.455943 5.521689 36 H 2.156416 2.292147 3.514934 4.238019 4.519406 37 H 2.196058 2.583307 2.766787 3.191360 3.791994 11 12 13 14 15 11 H 0.000000 12 H 1.763397 0.000000 13 C 2.687736 3.474702 0.000000 14 H 2.963560 3.773591 1.095214 0.000000 15 H 3.728795 4.350926 1.097334 1.772545 0.000000 16 H 2.508075 3.751982 1.096765 1.764156 1.770250 17 C 2.729755 2.739224 2.486920 3.464293 2.805279 18 H 3.133790 2.576228 3.469758 4.353617 3.814958 19 H 2.479933 3.028196 2.716822 3.691812 3.167810 20 H 3.726220 3.774376 2.732874 3.784968 2.602404 21 H 5.382218 4.787058 3.861039 3.754560 3.690909 22 H 4.377145 4.337690 2.570541 2.147075 2.570175 23 H 3.882639 3.353896 3.787667 3.232449 4.416710 24 H 5.479665 4.919083 4.691687 4.075718 4.974416 25 O 6.367780 5.138543 5.862215 5.715954 6.009454 26 C 7.466463 6.339337 6.850290 6.533216 6.962356 27 H 7.454686 6.553956 6.594112 6.142671 6.664592 28 H 7.776685 6.575767 7.487139 7.113707 7.725769 29 H 8.326735 7.155044 7.558055 7.320586 7.547553 30 H 5.631971 4.402801 5.861012 5.528625 6.355746 31 H 3.704391 2.148130 4.580084 4.605292 5.250362 32 C 5.644831 3.945572 6.230854 6.386785 6.659053 33 H 6.115572 4.431419 6.926170 6.954445 7.443288 34 H 5.545701 3.794359 6.399276 6.703626 6.857409 35 H 6.479894 4.833519 6.712539 6.892978 6.983158 36 H 5.247156 4.002497 4.687410 5.054576 4.713641 37 H 4.062427 2.692642 4.245684 4.800757 4.544589 16 17 18 19 20 16 H 0.000000 17 C 2.646360 0.000000 18 H 3.678754 1.095193 0.000000 19 H 2.411528 1.096802 1.764978 0.000000 20 H 2.957549 1.097067 1.770673 1.770826 0.000000 21 H 4.955677 4.592668 4.903357 5.540828 4.557185 22 H 3.630330 4.164522 4.785802 4.866298 4.264772 23 H 4.608831 4.794048 5.048763 5.393271 5.394401 24 H 5.671625 5.871982 6.156648 6.623617 6.215093 25 O 6.882224 5.959084 5.811463 6.938937 6.203009 26 C 7.894431 7.253279 7.179315 8.210637 7.472460 27 H 7.647969 7.370021 7.457320 8.285132 7.555788 28 H 8.484947 7.851181 7.709145 8.759008 8.189852 29 H 8.625443 7.828033 7.711302 8.839935 7.930496 30 H 6.734761 6.114005 5.959438 6.893805 6.680855 31 H 5.248347 4.150439 3.828362 4.824919 4.923988 32 C 6.988523 5.331759 4.712105 6.176866 5.869335 33 H 7.663091 6.202118 5.608137 6.974150 6.825020 34 H 7.036087 5.098842 4.303222 5.866447 5.677066 35 H 7.550176 5.814165 5.206297 6.755152 6.175596 36 H 5.584381 3.881593 3.561736 4.952789 3.963405 37 H 4.888587 2.754123 2.110720 3.698487 3.186131 21 22 23 24 25 21 H 0.000000 22 H 1.749802 0.000000 23 H 3.061733 2.531709 0.000000 24 H 2.442825 2.475866 1.752153 0.000000 25 O 2.654662 3.973031 3.378953 2.714363 0.000000 26 C 3.412152 4.647148 4.011114 2.841436 1.410962 27 H 3.183313 4.193915 3.797200 2.273619 2.099080 28 H 4.339092 5.388321 4.251588 3.280320 2.085023 29 H 3.880183 5.332763 5.020608 3.794812 2.021357 30 H 3.773154 4.318921 2.443180 2.520052 2.065750 31 H 3.973657 4.151916 2.533148 3.720672 3.314162 32 C 4.554321 5.441284 4.200101 4.709684 2.882202 33 H 5.231652 6.030205 4.391802 4.894435 3.228270 34 H 5.246192 6.024453 4.878982 5.610449 3.897297 35 H 4.481162 5.673419 4.772259 4.922451 2.584966 36 H 2.676245 3.842484 4.054905 4.213876 2.667563 37 H 3.821776 4.343485 4.172208 4.984918 3.945303 26 27 28 29 30 26 C 0.000000 27 H 1.100518 0.000000 28 H 1.102119 1.784377 0.000000 29 H 1.093770 1.780107 1.785487 0.000000 30 H 2.526610 2.922234 2.314231 3.524602 0.000000 31 H 4.456387 4.859631 4.554277 5.284549 2.410081 32 C 4.031116 4.852254 4.061414 4.519148 2.773795 33 H 4.090346 4.938241 3.821551 4.650371 2.560870 34 H 5.103940 5.910773 5.155027 5.541843 3.763750 35 H 3.670269 4.608176 3.816323 3.907647 3.171797 36 H 4.030164 4.521639 4.720797 4.314694 3.811015 37 H 5.352742 5.824829 5.838039 5.821642 4.304393 31 32 33 34 35 31 H 0.000000 32 C 2.141876 0.000000 33 H 2.480857 1.097265 0.000000 34 H 2.495340 1.096565 1.771792 0.000000 35 H 3.061765 1.094192 1.770899 1.775720 0.000000 36 H 3.049760 2.716668 3.735831 3.054350 2.534779 37 H 2.497192 2.736915 3.742523 2.523157 3.110862 36 37 36 H 0.000000 37 H 1.750335 0.000000 Stoichiometry C12H24O Framework group C1[X(C12H24O)] Deg. of freedom 105 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 0.025673 0.998484 -0.811408 2 6 0 -0.949612 1.179005 0.372809 3 6 0 -1.779780 -0.093702 0.609790 4 6 0 -0.856596 -1.305887 0.807704 5 6 0 0.086212 -1.490646 -0.390997 6 6 0 0.946325 -0.252342 -0.760040 7 1 0 1.264420 -0.429728 -1.798197 8 6 0 2.316034 -0.069148 -0.000782 9 6 0 2.197913 0.462365 1.442503 10 1 0 1.592630 -0.191574 2.078735 11 1 0 3.194126 0.526608 1.898534 12 1 0 1.764036 1.467190 1.474606 13 6 0 3.078544 -1.411702 0.040170 14 1 0 2.615076 -2.131568 0.723166 15 1 0 3.130324 -1.874832 -0.953295 16 1 0 4.107331 -1.253207 0.385670 17 6 0 3.188061 0.925763 -0.801873 18 1 0 2.729965 1.918162 -0.870720 19 1 0 4.166157 1.051471 -0.321769 20 1 0 3.362943 0.566660 -1.823645 21 1 0 -0.544023 -1.711025 -1.261768 22 1 0 0.712156 -2.375508 -0.240845 23 1 0 -0.296899 -1.165358 1.740795 24 1 0 -1.453531 -2.216255 0.948420 25 8 0 -2.643593 -0.266710 -0.518138 26 6 0 -3.756910 -1.102219 -0.287350 27 1 0 -3.472990 -2.147736 -0.093901 28 1 0 -4.360593 -0.746181 0.563221 29 1 0 -4.370629 -1.072222 -1.192216 30 1 0 -2.404059 0.049288 1.509197 31 1 0 -0.371876 1.326922 1.293853 32 6 0 -1.838429 2.413132 0.172693 33 1 0 -2.506722 2.562828 1.029994 34 1 0 -1.230778 3.319054 0.060801 35 1 0 -2.459883 2.303710 -0.721219 36 1 0 -0.582913 0.925073 -1.721942 37 1 0 0.619866 1.913292 -0.921680 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3574045 0.4978589 0.4292323 Standard basis: 6-31G(d) (6D, 7F) There are 243 symmetry adapted cartesian basis functions of A symmetry. There are 243 symmetry adapted basis functions of A symmetry. 243 basis functions, 460 primitive gaussians, 243 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 917.8101689474 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 243 RedAO= T EigKep= 2.54D-03 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 Initial guess from the checkpoint file: "/scratch/webmo-13362/530571/Gau-31645.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000456 0.000052 0.000114 Ang= 0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -546.952190923 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0099 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 -0.000016462 -0.000000857 -0.000012253 2 6 0.000037225 -0.000002920 -0.000002292 3 6 0.000005715 -0.000005568 -0.000007784 4 6 -0.000009204 0.000042237 -0.000037985 5 6 0.000028520 0.000006006 0.000029694 6 6 0.000007496 -0.000061634 0.000024437 7 1 0.000014958 0.000004042 -0.000010755 8 6 -0.000009851 0.000075492 0.000021488 9 6 -0.000005327 -0.000001816 0.000000509 10 1 0.000027704 -0.000008138 0.000010452 11 1 -0.000001954 0.000009228 -0.000007018 12 1 -0.000009497 -0.000020234 -0.000003515 13 6 -0.000014452 -0.000012903 0.000000099 14 1 0.000014949 0.000005017 0.000024622 15 1 0.000000223 -0.000007603 -0.000022513 16 1 -0.000004501 0.000017314 -0.000010090 17 6 -0.000025108 -0.000032796 -0.000015427 18 1 -0.000005508 -0.000018249 0.000012194 19 1 -0.000007219 0.000017372 0.000000650 20 1 0.000019607 0.000002578 -0.000011600 21 1 0.000002673 -0.000020748 0.000000851 22 1 -0.000011080 0.000015999 -0.000014298 23 1 -0.000019734 0.000012263 0.000010545 24 1 0.000016274 0.000002782 -0.000003873 25 8 -0.000019543 -0.000046455 0.000027877 26 6 -0.000014605 0.000005494 -0.000065377 27 1 0.000017561 0.000013958 0.000012527 28 1 -0.000004960 0.000003174 0.000038082 29 1 0.000008835 -0.000010855 -0.000007243 30 1 -0.000004520 -0.000003658 0.000021792 31 1 -0.000004059 0.000028486 0.000000420 32 6 -0.000011594 -0.000011894 -0.000002502 33 1 -0.000002439 0.000005026 0.000022987 34 1 -0.000008748 0.000005620 -0.000002202 35 1 0.000026834 -0.000008419 -0.000010471 36 1 0.000008555 -0.000010625 -0.000012547 37 1 -0.000026765 0.000013286 0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075492 RMS 0.000019417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041302 RMS 0.000012031 Search for a local minimum. Step number 10 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 DE= -8.77D-07 DEPred=-8.30D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.85D-02 DXMaxT set to 4.24D-01 ITU= 0 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00175 0.00226 0.00246 0.00266 0.00290 Eigenvalues --- 0.00364 0.00453 0.00510 0.00641 0.01101 Eigenvalues --- 0.01714 0.02302 0.03338 0.03532 0.03815 Eigenvalues --- 0.04195 0.04368 0.04595 0.04742 0.04771 Eigenvalues --- 0.05045 0.05108 0.05203 0.05226 0.05261 Eigenvalues --- 0.05403 0.05435 0.05449 0.05455 0.05481 Eigenvalues --- 0.05506 0.05522 0.05707 0.06235 0.06381 Eigenvalues --- 0.06722 0.08078 0.08256 0.08793 0.08896 Eigenvalues --- 0.09129 0.09992 0.10134 0.10549 0.12960 Eigenvalues --- 0.14619 0.15107 0.15505 0.15745 0.15891 Eigenvalues --- 0.15991 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16017 0.16026 0.16040 Eigenvalues --- 0.16258 0.16318 0.16699 0.17543 0.18515 Eigenvalues --- 0.21290 0.23643 0.25198 0.26602 0.27241 Eigenvalues --- 0.27446 0.27591 0.28202 0.28284 0.28476 Eigenvalues --- 0.28542 0.28682 0.29191 0.29507 0.31640 Eigenvalues --- 0.31717 0.31903 0.31986 0.32053 0.32074 Eigenvalues --- 0.32111 0.32136 0.32144 0.32162 0.32173 Eigenvalues --- 0.32177 0.32183 0.32201 0.32230 0.32243 Eigenvalues --- 0.32278 0.32320 0.32383 0.32410 0.32476 Eigenvalues --- 0.33020 0.33263 0.38257 0.42238 0.42759 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-3.46729187D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86890 0.48966 -0.51370 0.04499 0.04900 RFO-DIIS coefs: 0.09206 -0.01723 -0.01766 0.00398 Iteration 1 RMS(Cart)= 0.00106293 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91908 0.00001 0.00006 0.00001 0.00007 2.91916 R2 2.93657 -0.00001 0.00023 -0.00017 0.00005 2.93662 R3 2.07426 0.00002 -0.00004 0.00006 0.00002 2.07428 R4 2.07190 0.00003 -0.00002 0.00008 0.00006 2.07196 R5 2.90620 -0.00001 -0.00002 0.00007 0.00004 2.90625 R6 2.07352 0.00003 -0.00006 0.00009 0.00004 2.07356 R7 2.89881 0.00001 -0.00005 0.00008 0.00003 2.89884 R8 2.90357 0.00004 0.00009 0.00002 0.00011 2.90368 R9 2.70457 0.00002 -0.00001 -0.00002 -0.00003 2.70454 R10 2.08650 0.00002 0.00001 0.00005 0.00006 2.08657 R11 2.90300 -0.00002 -0.00002 -0.00008 -0.00010 2.90290 R12 2.07325 0.00002 -0.00008 0.00012 0.00004 2.07329 R13 2.07432 0.00001 -0.00015 0.00017 0.00002 2.07434 R14 2.93327 -0.00000 0.00009 -0.00008 0.00000 2.93327 R15 2.07354 0.00002 -0.00010 0.00014 0.00004 2.07358 R16 2.06779 0.00001 -0.00004 0.00004 0.00000 2.06779 R17 2.07906 0.00001 -0.00017 0.00017 0.00000 2.07906 R18 2.97962 0.00003 0.00012 0.00009 0.00021 2.97984 R19 2.91504 -0.00001 0.00016 -0.00016 -0.00000 2.91504 R20 2.91872 0.00001 -0.00006 -0.00001 -0.00006 2.91866 R21 2.92268 0.00003 0.00006 0.00003 0.00009 2.92278 R22 2.06905 0.00002 -0.00003 0.00008 0.00005 2.06910 R23 2.07400 0.00001 -0.00007 0.00008 0.00001 2.07401 R24 2.06919 0.00002 -0.00005 0.00007 0.00002 2.06921 R25 2.06965 0.00003 -0.00008 0.00014 0.00006 2.06971 R26 2.07366 0.00002 -0.00002 0.00006 0.00004 2.07370 R27 2.07259 0.00002 -0.00004 0.00008 0.00004 2.07263 R28 2.06961 0.00002 -0.00006 0.00009 0.00002 2.06964 R29 2.07266 0.00002 -0.00006 0.00010 0.00004 2.07269 R30 2.07316 0.00002 -0.00006 0.00009 0.00003 2.07319 R31 2.66633 -0.00001 0.00007 -0.00004 0.00003 2.66636 R32 2.07968 0.00002 -0.00007 0.00009 0.00002 2.07969 R33 2.08270 0.00004 -0.00000 0.00010 0.00009 2.08279 R34 2.06693 0.00001 -0.00010 0.00011 0.00002 2.06694 R35 2.07353 0.00002 -0.00005 0.00010 0.00005 2.07358 R36 2.07221 0.00001 -0.00004 0.00005 0.00002 2.07222 R37 2.06772 0.00002 -0.00006 0.00009 0.00003 2.06776 A1 2.02950 -0.00002 0.00015 -0.00021 -0.00006 2.02944 A2 1.86889 0.00001 0.00008 0.00005 0.00013 1.86902 A3 1.89839 0.00001 -0.00018 0.00008 -0.00010 1.89829 A4 1.87766 0.00000 -0.00007 0.00009 0.00002 1.87768 A5 1.93248 0.00001 -0.00008 0.00002 -0.00006 1.93243 A6 1.84715 0.00000 0.00010 -0.00001 0.00009 1.84724 A7 1.94147 0.00002 -0.00004 0.00020 0.00016 1.94163 A8 1.90374 -0.00001 0.00015 -0.00025 -0.00010 1.90364 A9 1.93889 -0.00000 -0.00007 0.00002 -0.00005 1.93884 A10 1.84049 -0.00000 -0.00012 0.00008 -0.00005 1.84044 A11 1.95317 -0.00001 -0.00008 0.00005 -0.00004 1.95313 A12 1.88192 0.00001 0.00018 -0.00012 0.00006 1.88198 A13 1.92666 -0.00002 -0.00012 -0.00000 -0.00012 1.92654 A14 1.88011 -0.00001 -0.00033 0.00023 -0.00010 1.88001 A15 1.90028 0.00001 -0.00021 0.00019 -0.00002 1.90026 A16 1.94850 0.00003 0.00044 -0.00019 0.00025 1.94875 A17 1.91448 -0.00000 0.00006 -0.00005 0.00000 1.91448 A18 1.89270 -0.00001 0.00015 -0.00017 -0.00001 1.89269 A19 1.94242 0.00001 -0.00007 -0.00008 -0.00015 1.94226 A20 1.89127 -0.00002 -0.00009 -0.00002 -0.00011 1.89116 A21 1.92204 0.00001 -0.00006 0.00017 0.00011 1.92216 A22 1.94545 0.00001 -0.00006 0.00014 0.00008 1.94553 A23 1.91138 -0.00001 0.00012 -0.00011 0.00001 1.91139 A24 1.84900 0.00000 0.00017 -0.00009 0.00008 1.84908 A25 2.01490 -0.00001 -0.00010 -0.00007 -0.00017 2.01473 A26 1.86595 0.00001 -0.00011 0.00016 0.00005 1.86599 A27 1.91906 0.00001 0.00016 -0.00004 0.00012 1.91918 A28 1.86483 0.00000 -0.00016 0.00018 0.00002 1.86485 A29 1.93989 -0.00001 -0.00008 -0.00005 -0.00013 1.93976 A30 1.84943 0.00000 0.00031 -0.00017 0.00014 1.84957 A31 1.89833 0.00003 -0.00008 0.00014 0.00006 1.89839 A32 1.84407 0.00000 0.00005 0.00011 0.00016 1.84423 A33 2.02312 -0.00002 -0.00017 -0.00004 -0.00020 2.02292 A34 1.82961 -0.00000 0.00023 -0.00029 -0.00006 1.82955 A35 2.04830 -0.00001 -0.00001 -0.00003 -0.00005 2.04825 A36 1.79461 0.00001 0.00006 0.00008 0.00013 1.79475 A37 2.00871 -0.00002 0.00007 -0.00021 -0.00014 2.00858 A38 1.91839 0.00001 -0.00002 0.00019 0.00017 1.91856 A39 1.89137 -0.00001 -0.00035 0.00017 -0.00018 1.89119 A40 1.88862 0.00000 0.00009 -0.00005 0.00004 1.88866 A41 1.88194 0.00002 -0.00003 0.00009 0.00007 1.88201 A42 1.86977 -0.00000 0.00025 -0.00020 0.00005 1.86982 A43 1.96084 -0.00002 0.00009 -0.00017 -0.00008 1.96076 A44 1.91711 0.00000 -0.00038 0.00034 -0.00004 1.91707 A45 1.95408 -0.00002 0.00006 -0.00017 -0.00011 1.95398 A46 1.87058 0.00001 0.00016 -0.00005 0.00011 1.87068 A47 1.88810 0.00002 -0.00012 0.00014 0.00002 1.88812 A48 1.86897 0.00001 0.00021 -0.00009 0.00012 1.86909 A49 1.95946 -0.00001 -0.00010 0.00003 -0.00007 1.95939 A50 1.94567 -0.00001 0.00006 -0.00009 -0.00003 1.94563 A51 1.92391 0.00001 -0.00016 0.00020 0.00004 1.92396 A52 1.88300 0.00001 -0.00014 0.00019 0.00005 1.88304 A53 1.87076 -0.00000 0.00030 -0.00023 0.00007 1.87082 A54 1.87751 -0.00001 0.00006 -0.00011 -0.00005 1.87746 A55 1.96019 -0.00001 -0.00017 0.00009 -0.00008 1.96011 A56 1.92816 -0.00000 0.00008 -0.00005 0.00004 1.92820 A57 1.94092 -0.00002 -0.00016 0.00001 -0.00015 1.94077 A58 1.87200 0.00001 0.00017 -0.00005 0.00012 1.87212 A59 1.88046 0.00001 -0.00003 0.00010 0.00007 1.88052 A60 1.87869 0.00001 0.00013 -0.00010 0.00003 1.87871 A61 2.00304 0.00001 0.00019 -0.00016 0.00003 2.00307 A62 1.96898 0.00001 -0.00001 0.00007 0.00006 1.96904 A63 1.94673 -0.00000 0.00000 -0.00006 -0.00006 1.94667 A64 1.86626 0.00000 -0.00019 0.00018 -0.00000 1.86625 A65 1.88868 -0.00001 -0.00015 0.00006 -0.00009 1.88859 A66 1.89255 -0.00000 0.00022 -0.00017 0.00005 1.89261 A67 1.89892 0.00000 0.00014 -0.00010 0.00005 1.89897 A68 1.93985 0.00000 -0.00007 0.00007 -0.00000 1.93984 A69 1.93573 -0.00000 -0.00014 0.00012 -0.00002 1.93571 A70 1.93393 -0.00003 0.00006 -0.00018 -0.00012 1.93382 A71 1.88023 0.00000 0.00010 -0.00008 0.00002 1.88024 A72 1.88181 0.00001 -0.00007 0.00010 0.00004 1.88185 A73 1.89018 0.00002 0.00012 -0.00003 0.00010 1.89028 D1 -0.91171 -0.00000 0.00022 0.00021 0.00042 -0.91128 D2 1.11119 -0.00000 0.00013 0.00027 0.00040 1.11159 D3 -3.09992 0.00000 0.00040 -0.00002 0.00038 -3.09954 D4 1.18751 -0.00001 0.00029 0.00022 0.00051 1.18802 D5 -3.07278 -0.00001 0.00021 0.00028 0.00049 -3.07229 D6 -1.00071 0.00000 0.00048 -0.00000 0.00047 -1.00024 D7 -3.10693 0.00000 0.00036 0.00027 0.00063 -3.10631 D8 -1.08404 0.00000 0.00027 0.00033 0.00061 -1.08343 D9 0.98804 0.00001 0.00054 0.00005 0.00059 0.98862 D10 0.81652 -0.00001 -0.00025 0.00005 -0.00020 0.81631 D11 2.77274 -0.00000 0.00000 -0.00017 -0.00017 2.77257 D12 -1.53633 0.00000 0.00002 -0.00002 -0.00000 -1.53633 D13 -1.27798 -0.00001 -0.00040 0.00005 -0.00035 -1.27833 D14 0.67824 -0.00000 -0.00015 -0.00016 -0.00031 0.67793 D15 2.65236 0.00000 -0.00014 -0.00001 -0.00015 2.65221 D16 2.99445 -0.00001 -0.00044 0.00000 -0.00044 2.99401 D17 -1.33252 -0.00001 -0.00019 -0.00021 -0.00040 -1.33292 D18 0.64160 -0.00000 -0.00018 -0.00006 -0.00024 0.64137 D19 0.96289 0.00001 0.00009 -0.00018 -0.00009 0.96281 D20 -1.16865 -0.00001 -0.00016 -0.00010 -0.00026 -1.16890 D21 3.06541 0.00000 -0.00005 -0.00012 -0.00017 3.06524 D22 -1.09858 0.00001 0.00000 -0.00003 -0.00002 -1.09860 D23 3.05307 -0.00001 -0.00025 0.00005 -0.00019 3.05287 D24 1.00394 0.00000 -0.00013 0.00002 -0.00011 1.00383 D25 -3.14006 0.00001 -0.00009 0.00004 -0.00005 -3.14011 D26 1.01158 -0.00001 -0.00034 0.00012 -0.00022 1.01136 D27 -1.03755 -0.00000 -0.00023 0.00009 -0.00014 -1.03768 D28 -3.10611 0.00001 -0.00015 0.00060 0.00045 -3.10566 D29 -1.01486 0.00001 -0.00017 0.00062 0.00046 -1.01440 D30 1.08502 0.00001 -0.00007 0.00055 0.00048 1.08550 D31 0.99542 -0.00000 0.00001 0.00029 0.00030 0.99572 D32 3.08668 -0.00000 -0.00000 0.00031 0.00030 3.08698 D33 -1.09664 -0.00000 0.00010 0.00023 0.00033 -1.09630 D34 -1.02096 -0.00000 0.00010 0.00024 0.00034 -1.02062 D35 1.07030 0.00000 0.00008 0.00026 0.00034 1.07064 D36 -3.11301 0.00000 0.00019 0.00019 0.00037 -3.11264 D37 -0.99094 -0.00001 -0.00050 0.00010 -0.00039 -0.99134 D38 1.15408 -0.00000 -0.00067 0.00020 -0.00047 1.15361 D39 -3.11403 0.00000 -0.00056 0.00018 -0.00038 -3.11440 D40 1.09981 -0.00002 -0.00071 0.00027 -0.00044 1.09937 D41 -3.03835 -0.00001 -0.00089 0.00037 -0.00052 -3.03886 D42 -1.02327 -0.00001 -0.00077 0.00035 -0.00042 -1.02369 D43 -3.08493 -0.00000 -0.00020 -0.00009 -0.00029 -3.08522 D44 -0.93991 0.00000 -0.00038 0.00001 -0.00037 -0.94028 D45 1.07517 0.00001 -0.00026 -0.00002 -0.00028 1.07489 D46 -2.79557 -0.00001 -0.00081 -0.00026 -0.00107 -2.79664 D47 1.36964 0.00000 -0.00071 -0.00030 -0.00101 1.36864 D48 -0.74153 -0.00001 -0.00115 -0.00000 -0.00116 -0.74269 D49 0.95921 -0.00000 0.00049 0.00019 0.00067 0.95988 D50 -1.11238 -0.00000 0.00082 -0.00011 0.00071 -1.11166 D51 -3.11245 -0.00002 0.00043 0.00002 0.00046 -3.11199 D52 -1.15440 0.00001 0.00069 0.00018 0.00087 -1.15353 D53 3.05720 0.00001 0.00102 -0.00012 0.00091 3.05811 D54 1.05713 -0.00001 0.00064 0.00002 0.00065 1.05778 D55 3.08848 0.00000 0.00044 0.00028 0.00072 3.08920 D56 1.01690 0.00000 0.00078 -0.00002 0.00076 1.01766 D57 -0.98317 -0.00001 0.00039 0.00011 0.00050 -0.98267 D58 -0.83659 0.00000 -0.00005 -0.00036 -0.00040 -0.83699 D59 -2.80239 -0.00001 -0.00018 -0.00041 -0.00058 -2.80297 D60 1.50338 -0.00002 -0.00040 -0.00029 -0.00069 1.50269 D61 1.23561 0.00000 -0.00036 -0.00007 -0.00043 1.23518 D62 -0.73019 -0.00001 -0.00049 -0.00012 -0.00061 -0.73080 D63 -2.70761 -0.00001 -0.00070 -0.00001 -0.00072 -2.70832 D64 -3.03753 0.00001 -0.00011 -0.00020 -0.00031 -3.03784 D65 1.27986 -0.00001 -0.00024 -0.00025 -0.00050 1.27936 D66 -0.69756 -0.00001 -0.00046 -0.00014 -0.00060 -0.69816 D67 0.94500 0.00000 -0.00136 0.00006 -0.00130 0.94370 D68 3.08227 0.00000 -0.00120 -0.00002 -0.00122 3.08105 D69 -1.16292 0.00000 -0.00112 -0.00005 -0.00117 -1.16408 D70 -1.33887 -0.00000 -0.00104 -0.00009 -0.00112 -1.33999 D71 0.79840 -0.00000 -0.00088 -0.00016 -0.00104 0.79736 D72 2.83640 -0.00000 -0.00079 -0.00020 -0.00099 2.83541 D73 2.94742 0.00000 -0.00135 0.00023 -0.00112 2.94630 D74 -1.19850 0.00000 -0.00119 0.00015 -0.00104 -1.19953 D75 0.83950 0.00000 -0.00110 0.00012 -0.00099 0.83852 D76 1.03024 0.00000 -0.00003 -0.00051 -0.00054 1.02970 D77 3.11060 0.00000 -0.00004 -0.00045 -0.00049 3.11011 D78 -1.09856 0.00001 0.00001 -0.00044 -0.00043 -1.09899 D79 -1.12292 -0.00000 -0.00013 -0.00057 -0.00070 -1.12362 D80 0.95743 -0.00000 -0.00013 -0.00051 -0.00064 0.95679 D81 3.03146 0.00000 -0.00008 -0.00050 -0.00059 3.03087 D82 -3.13988 -0.00001 -0.00045 -0.00036 -0.00081 -3.14069 D83 -1.05953 -0.00001 -0.00046 -0.00030 -0.00076 -1.06028 D84 1.01450 -0.00001 -0.00041 -0.00029 -0.00070 1.01380 D85 -1.25192 0.00001 0.00018 0.00008 0.00026 -1.25166 D86 0.86316 0.00001 -0.00004 0.00028 0.00024 0.86340 D87 2.94698 0.00000 -0.00002 0.00021 0.00019 2.94717 D88 0.95489 -0.00001 0.00032 -0.00009 0.00023 0.95512 D89 3.06997 -0.00001 0.00011 0.00011 0.00021 3.07019 D90 -1.12939 -0.00001 0.00012 0.00004 0.00016 -1.12923 D91 2.97978 0.00001 0.00046 -0.00011 0.00036 2.98014 D92 -1.18832 0.00001 0.00025 0.00009 0.00034 -1.18798 D93 0.89550 0.00001 0.00026 0.00002 0.00028 0.89579 D94 1.08755 -0.00001 -0.00164 0.00001 -0.00163 1.08591 D95 -3.10640 -0.00001 -0.00148 -0.00003 -0.00152 -3.10792 D96 -1.02138 -0.00001 -0.00137 -0.00018 -0.00156 -1.02294 D97 -1.09724 0.00001 -0.00150 0.00010 -0.00140 -1.09863 D98 0.99200 0.00001 -0.00134 0.00006 -0.00128 0.99072 D99 3.07702 0.00001 -0.00123 -0.00009 -0.00132 3.07570 D100 -3.12655 -0.00001 -0.00172 0.00022 -0.00150 -3.12806 D101 -1.03732 -0.00000 -0.00156 0.00017 -0.00138 -1.03870 D102 1.04770 -0.00001 -0.00145 0.00002 -0.00142 1.04628 D103 -1.15009 0.00001 0.00122 -0.00000 0.00121 -1.14887 D104 0.97999 0.00000 0.00102 0.00008 0.00109 0.98108 D105 3.05405 0.00000 0.00108 0.00004 0.00112 3.05517 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.004155 0.001800 NO RMS Displacement 0.001063 0.001200 YES Predicted change in Energy=-1.590207D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045602 0.010415 -0.040368 2 6 0 0.015875 -0.022949 1.503737 3 6 0 1.437276 0.017678 2.089541 4 6 0 2.200616 1.240498 1.557526 5 6 0 2.248507 1.243247 0.022128 6 6 0 0.870954 1.156829 -0.687992 7 1 0 1.101256 0.817095 -1.708758 8 6 0 0.097009 2.508312 -0.934965 9 6 0 -0.599537 3.099551 0.307930 10 1 0 0.104341 3.305853 1.120856 11 1 0 -1.081895 4.050392 0.047595 12 1 0 -1.381523 2.436846 0.693023 13 6 0 1.063533 3.572899 -1.498821 14 1 0 1.771174 3.932244 -0.744052 15 1 0 1.642748 3.181818 -2.344845 16 1 0 0.501396 4.443956 -1.856872 17 6 0 -0.985546 2.260015 -2.011347 18 1 0 -1.729082 1.522560 -1.690738 19 1 0 -1.524006 3.188921 -2.235436 20 1 0 -0.539571 1.900240 -2.946899 21 1 0 2.818810 0.356184 -0.281062 22 1 0 2.821730 2.105350 -0.332174 23 1 0 1.716974 2.145496 1.945838 24 1 0 3.223263 1.250341 1.956301 25 8 0 2.089069 -1.206522 1.736298 26 6 0 3.207481 -1.531888 2.532631 27 1 0 4.039374 -0.821804 2.410599 28 1 0 2.944307 -1.573529 3.602107 29 1 0 3.547864 -2.521491 2.214548 30 1 0 1.368620 0.071897 3.190234 31 1 0 -0.478314 0.884692 1.872504 32 6 0 -0.779313 -1.231243 2.014475 33 1 0 -0.831887 -1.235879 3.110494 34 1 0 -1.806488 -1.214184 1.630945 35 1 0 -0.309724 -2.167445 1.697760 36 1 0 0.479511 -0.940618 -0.375215 37 1 0 -0.985578 0.016507 -0.412927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544751 0.000000 3 C 2.544272 1.537919 0.000000 4 C 2.951348 2.524338 1.536560 0.000000 5 C 2.525186 2.963622 2.536595 1.536148 0.000000 6 C 1.553990 2.631864 3.055008 2.611006 1.552221 7 H 2.132760 3.493401 3.896031 3.472244 2.119848 8 C 2.653758 3.515839 4.140918 3.499289 2.673080 9 C 3.174944 3.399807 4.101303 3.585864 3.411583 10 H 3.494539 3.351916 3.677929 2.975019 3.171592 11 H 4.195283 4.462908 5.174799 4.577147 4.355719 12 H 2.908971 2.942885 3.968408 3.874317 3.879677 13 C 3.981778 4.800319 5.065138 4.009278 3.024025 14 H 4.342063 4.876184 4.844023 3.567517 2.836474 15 H 4.233117 5.265817 5.451402 4.394138 3.118904 16 H 4.812870 5.610941 6.003498 4.980724 4.102143 17 C 3.163657 4.309360 5.264544 4.891615 3.953218 18 H 2.856537 3.954509 5.155676 5.106202 4.339716 19 H 4.169519 5.164179 6.126287 5.661777 4.807711 20 H 3.515933 4.880096 5.728673 5.313542 4.125547 21 H 2.805027 3.344502 2.764595 2.131803 1.097292 22 H 3.490098 3.971529 3.484220 2.169037 1.094229 23 H 3.361111 2.791297 2.150928 1.097140 2.190261 24 H 3.952421 3.480433 2.174158 1.097691 2.165924 25 O 2.968710 2.398554 1.431182 2.456076 2.994189 26 C 4.358498 3.677209 2.393974 3.106563 3.863112 27 H 4.759206 4.201084 2.752948 2.891687 3.629936 28 H 4.917214 3.922138 2.662881 3.556984 4.608103 29 H 4.874529 4.384394 3.304177 4.049607 4.546238 30 H 3.491554 2.164067 1.104164 2.173380 3.490438 31 H 2.167470 1.097280 2.113836 2.720749 3.314816 32 C 2.538617 1.533999 2.545330 3.898497 4.388649 33 H 3.500167 2.184393 2.786189 4.211915 5.017260 34 H 2.779059 2.180878 3.499971 4.699759 5.007019 35 H 2.808989 2.177734 2.824936 4.235038 4.580950 36 H 1.097663 2.141853 2.812590 3.384517 2.838396 37 H 1.096435 2.162883 3.483183 3.941151 3.486182 6 7 8 9 10 6 C 0.000000 7 H 1.100192 0.000000 8 C 1.576861 2.113642 0.000000 9 C 2.632179 3.488457 1.542571 0.000000 10 H 2.911688 3.898009 2.205114 1.094922 0.000000 11 H 3.567550 4.278450 2.175604 1.097516 1.764478 12 H 2.935864 3.815277 2.200343 1.094978 1.773699 13 C 2.555763 2.764046 1.544489 2.500841 2.802512 14 H 2.918299 3.329204 2.206095 2.724025 2.578484 15 H 2.727895 2.507934 2.197881 3.474453 3.793833 16 H 3.508284 3.679115 2.181779 2.775940 3.212444 17 C 2.532762 2.555059 1.546666 2.496571 3.477402 18 H 2.810595 2.916988 2.208508 2.785219 3.800873 19 H 3.501401 3.577002 2.186811 2.707644 3.732276 20 H 2.764942 2.323469 2.196103 3.469273 4.351667 21 H 2.144941 2.280515 3.530927 4.422450 4.246677 22 H 2.198141 2.552374 2.819546 3.619839 3.307070 23 H 2.937732 3.936983 3.324898 2.993190 2.151188 24 H 3.540393 4.257144 4.440199 4.555272 3.827632 25 O 3.598113 4.115728 4.990385 5.273623 4.967841 26 C 4.802184 5.286141 6.166236 6.394756 5.918304 27 H 4.853364 5.318611 6.150179 6.427887 5.846834 28 H 5.491684 6.108781 6.734504 6.726671 6.166877 29 H 5.396353 5.703015 6.864892 7.241010 6.856526 30 H 4.057756 4.962553 4.956852 4.620391 4.042177 31 H 2.907012 3.914722 3.293784 2.714440 2.601246 32 C 3.966055 4.647009 4.842665 4.658368 4.707934 33 H 4.801376 5.583632 5.589951 5.167621 5.046039 34 H 4.262377 4.871826 4.905524 4.670697 4.933781 35 H 4.258710 4.743703 5.381392 5.454986 5.519172 36 H 2.156465 2.292261 3.514931 4.237215 4.517908 37 H 2.196066 2.583602 2.766516 3.189643 3.789487 11 12 13 14 15 11 H 0.000000 12 H 1.763486 0.000000 13 C 2.687428 3.474636 0.000000 14 H 2.963219 3.773711 1.095245 0.000000 15 H 3.728522 4.350843 1.097356 1.772617 0.000000 16 H 2.507728 3.751778 1.096786 1.764243 1.770253 17 C 2.730197 2.738920 2.486980 3.464375 2.805151 18 H 3.135376 2.576631 3.469787 4.353686 3.814476 19 H 2.479884 3.026844 2.717609 3.692555 3.168651 20 H 3.726160 3.774369 2.732153 3.784325 2.601428 21 H 5.382443 4.787567 3.861501 3.755011 3.691413 22 H 4.377865 4.339154 2.570218 2.147290 2.568974 23 H 3.881446 3.354865 3.785518 3.229693 4.414684 24 H 5.478853 4.920134 4.690051 4.073459 4.972775 25 O 6.367250 5.138829 5.861790 5.714902 6.009365 26 C 7.465655 6.339871 6.848940 6.531184 6.961120 27 H 7.453152 6.554006 6.591859 6.139831 6.662361 28 H 7.776460 6.577133 7.486154 7.111882 7.724870 29 H 8.325863 7.155348 7.556626 7.318513 7.546209 30 H 5.631130 4.403673 5.859807 5.526566 6.354830 31 H 3.703546 2.148521 4.579255 4.603708 5.249926 32 C 5.644098 3.945095 6.230499 6.385613 6.659216 33 H 6.114615 4.431160 6.925515 6.952909 7.443157 34 H 5.545069 3.793457 6.399111 6.702686 6.857767 35 H 6.479258 4.832986 6.712341 6.891936 6.983510 36 H 5.246611 4.001480 4.687793 5.054623 4.714556 37 H 4.061229 2.690342 4.245698 4.800242 4.545283 16 17 18 19 20 16 H 0.000000 17 C 2.646594 0.000000 18 H 3.679292 1.095206 0.000000 19 H 2.412608 1.096822 1.765081 0.000000 20 H 2.956732 1.097083 1.770740 1.770873 0.000000 21 H 4.956155 4.592558 4.902136 5.541121 4.557359 22 H 3.630115 4.164000 4.784896 4.866410 4.263473 23 H 4.606642 4.793333 5.048568 5.392192 5.393610 24 H 5.669923 5.871605 6.156355 6.623089 6.214713 25 O 6.881823 5.959445 5.811260 6.938941 6.204358 26 C 7.893120 7.253120 7.178868 8.210205 7.472962 27 H 7.645706 7.368924 7.456010 8.283884 7.555067 28 H 8.484008 7.851794 7.709768 8.759203 8.191090 29 H 8.624087 7.827694 7.710497 8.839401 7.930912 30 H 6.733518 6.114443 5.960207 6.893549 6.681949 31 H 5.247517 4.151276 3.829880 4.824739 4.925620 32 C 6.988235 5.332791 4.713183 6.176905 5.871873 33 H 7.662434 6.203075 5.609436 6.974012 6.827350 34 H 7.036032 5.100029 4.304572 5.866518 5.679909 35 H 7.550096 5.815206 5.206979 6.755380 6.178329 36 H 5.584749 3.881671 3.560299 4.952533 3.965168 37 H 4.888597 2.754683 2.110401 3.698061 3.188791 21 22 23 24 25 21 H 0.000000 22 H 1.749915 0.000000 23 H 3.061824 2.532082 0.000000 24 H 2.443132 2.475760 1.752232 0.000000 25 O 2.654113 3.972891 3.379110 2.714954 0.000000 26 C 3.410682 4.646010 4.011121 2.841339 1.410976 27 H 3.181583 4.192098 3.796631 2.272930 2.099138 28 H 4.338034 5.387740 4.252142 3.280356 2.085034 29 H 3.878221 5.331108 5.020471 3.794572 2.021373 30 H 3.772767 4.319007 2.443294 2.520124 2.065752 31 H 3.973436 4.152216 2.532646 3.720537 3.314089 32 C 4.553669 5.441243 4.199825 4.709805 2.881945 33 H 5.231148 6.030315 4.391675 4.894660 3.228198 34 H 5.245494 6.024412 4.878667 5.610538 3.896988 35 H 4.480197 5.673042 4.771845 4.922408 2.584389 36 H 2.676356 3.842624 4.054960 4.214788 2.668309 37 H 3.821798 4.343430 4.171349 4.984970 3.945684 26 27 28 29 30 26 C 0.000000 27 H 1.100526 0.000000 28 H 1.102167 1.784364 0.000000 29 H 1.093778 1.780155 1.785562 0.000000 30 H 2.527049 2.922236 2.315136 3.525156 0.000000 31 H 4.456536 4.859134 4.555076 5.284807 2.410024 32 C 4.031550 4.852247 4.062398 4.519870 2.773842 33 H 4.091215 4.938674 3.823000 4.651638 2.561029 34 H 5.104297 5.910661 5.156031 5.542447 3.763867 35 H 3.670377 4.607987 3.816804 3.908120 3.171588 36 H 4.030755 4.521891 4.721746 4.315185 3.811578 37 H 5.353091 5.824535 5.838896 5.822126 4.304426 31 32 33 34 35 31 H 0.000000 32 C 2.141948 0.000000 33 H 2.480818 1.097290 0.000000 34 H 2.495532 1.096574 1.771830 0.000000 35 H 3.061781 1.094210 1.770957 1.775802 0.000000 36 H 3.049823 2.716563 3.735922 3.053736 2.534802 37 H 2.496849 2.737098 3.742538 2.523074 3.111499 36 37 36 H 0.000000 37 H 1.750427 0.000000 Stoichiometry C12H24O Framework group C1[X(C12H24O)] Deg. of freedom 105 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 0.025833 0.998767 -0.811469 2 6 0 -0.949528 1.179157 0.372755 3 6 0 -1.779673 -0.093563 0.609897 4 6 0 -0.856272 -1.305666 0.807770 5 6 0 0.085903 -1.490502 -0.391352 6 6 0 0.946210 -0.252302 -0.760298 7 1 0 1.264330 -0.429759 -1.798436 8 6 0 2.315903 -0.069279 -0.000735 9 6 0 2.197480 0.463745 1.441967 10 1 0 1.591023 -0.188966 2.078388 11 1 0 3.193507 0.527324 1.898509 12 1 0 1.764617 1.469060 1.472731 13 6 0 3.077718 -1.412140 0.041808 14 1 0 2.613443 -2.131159 0.725198 15 1 0 3.129807 -1.876140 -0.951259 16 1 0 4.106435 -1.253881 0.387691 17 6 0 3.188605 0.924454 -0.802646 18 1 0 2.730196 1.916556 -0.873848 19 1 0 4.166151 1.051311 -0.321677 20 1 0 3.364689 0.563405 -1.823542 21 1 0 -0.544773 -1.710412 -1.261948 22 1 0 0.711792 -2.375489 -0.241694 23 1 0 -0.296167 -1.164673 1.740572 24 1 0 -1.452976 -2.216117 0.949007 25 8 0 -2.643699 -0.266396 -0.517874 26 6 0 -3.756314 -1.102950 -0.287399 27 1 0 -3.471519 -2.148178 -0.093622 28 1 0 -4.360624 -0.747344 0.562970 29 1 0 -4.369730 -1.073639 -1.192502 30 1 0 -2.403805 0.049464 1.509442 31 1 0 -0.371728 1.327106 1.293778 32 6 0 -1.838433 2.413231 0.172596 33 1 0 -2.506477 2.563135 1.030086 34 1 0 -1.230806 3.319128 0.060282 35 1 0 -2.460144 2.303441 -0.721114 36 1 0 -0.582582 0.925807 -1.722167 37 1 0 0.620328 1.913479 -0.921226 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572788 0.4979267 0.4292749 Standard basis: 6-31G(d) (6D, 7F) There are 243 symmetry adapted cartesian basis functions of A symmetry. There are 243 symmetry adapted basis functions of A symmetry. 243 basis functions, 460 primitive gaussians, 243 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 917.8247092688 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 243 RedAO= T EigKep= 2.54D-03 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 Initial guess from the checkpoint file: "/scratch/webmo-13362/530571/Gau-31645.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000159 0.000018 0.000017 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -546.952191074 A.U. after 7 cycles NFock= 7 Conv=0.20D-08 -V/T= 2.0099 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 -0.000004309 0.000011450 -0.000014276 2 6 0.000027045 0.000004914 0.000005156 3 6 -0.000018263 0.000000672 0.000005911 4 6 0.000005298 0.000006222 -0.000016234 5 6 -0.000003638 0.000013088 0.000011657 6 6 -0.000000631 -0.000029562 0.000024775 7 1 0.000001999 0.000003575 -0.000010490 8 6 -0.000012806 0.000027042 0.000007231 9 6 0.000007420 -0.000008136 -0.000002145 10 1 0.000001451 0.000002229 -0.000004917 11 1 -0.000005564 0.000002919 0.000002662 12 1 -0.000008452 -0.000005721 0.000000430 13 6 0.000000966 -0.000015392 -0.000004179 14 1 0.000003254 0.000007033 0.000006108 15 1 -0.000000486 -0.000001352 -0.000008061 16 1 -0.000001185 0.000007080 -0.000001749 17 6 0.000000431 -0.000015548 -0.000002615 18 1 -0.000005309 -0.000005006 0.000002106 19 1 -0.000003235 0.000005428 0.000001199 20 1 0.000004882 0.000000569 -0.000003014 21 1 0.000002369 -0.000003088 0.000002371 22 1 -0.000000944 0.000006131 -0.000009939 23 1 0.000002924 -0.000001430 0.000003866 24 1 0.000005387 0.000003897 0.000001706 25 8 0.000019090 -0.000023297 0.000008622 26 6 -0.000029190 0.000011418 -0.000027326 27 1 0.000010879 0.000002988 0.000001114 28 1 0.000001946 -0.000000115 0.000013305 29 1 0.000005067 -0.000003847 -0.000001753 30 1 -0.000001775 -0.000002144 0.000004980 31 1 -0.000001222 0.000008566 -0.000001078 32 6 -0.000003023 -0.000007501 0.000003119 33 1 -0.000000933 0.000002615 0.000005827 34 1 -0.000003006 -0.000000215 0.000000750 35 1 0.000009579 -0.000001634 -0.000004242 36 1 0.000001373 -0.000005881 -0.000004907 37 1 -0.000007390 0.000002032 0.000004033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029562 RMS 0.000009328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022059 RMS 0.000004712 Search for a local minimum. Step number 11 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 DE= -1.51D-07 DEPred=-1.59D-07 R= 9.52D-01 Trust test= 9.52D-01 RLast= 7.48D-03 DXMaxT set to 4.24D-01 ITU= 0 0 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00157 0.00241 0.00253 0.00272 0.00297 Eigenvalues --- 0.00356 0.00504 0.00506 0.00649 0.01113 Eigenvalues --- 0.01681 0.02307 0.03383 0.03529 0.03808 Eigenvalues --- 0.04244 0.04366 0.04589 0.04741 0.04760 Eigenvalues --- 0.05003 0.05110 0.05203 0.05220 0.05285 Eigenvalues --- 0.05410 0.05437 0.05448 0.05451 0.05482 Eigenvalues --- 0.05520 0.05528 0.05689 0.06225 0.06522 Eigenvalues --- 0.06731 0.08066 0.08282 0.08768 0.08879 Eigenvalues --- 0.09090 0.10025 0.10139 0.10552 0.12878 Eigenvalues --- 0.14712 0.15053 0.15293 0.15811 0.15912 Eigenvalues --- 0.15994 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16016 0.16025 0.16032 0.16117 Eigenvalues --- 0.16193 0.16272 0.16760 0.17404 0.18186 Eigenvalues --- 0.21373 0.23066 0.25190 0.26531 0.27200 Eigenvalues --- 0.27428 0.27577 0.28201 0.28363 0.28520 Eigenvalues --- 0.28564 0.28777 0.29339 0.29655 0.31657 Eigenvalues --- 0.31763 0.31913 0.31985 0.32057 0.32075 Eigenvalues --- 0.32110 0.32135 0.32148 0.32163 0.32173 Eigenvalues --- 0.32177 0.32183 0.32203 0.32235 0.32257 Eigenvalues --- 0.32280 0.32370 0.32377 0.32435 0.32550 Eigenvalues --- 0.33047 0.33415 0.36060 0.41886 0.42870 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-6.21889505D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.76907 0.38130 -0.05458 -0.24986 0.10967 RFO-DIIS coefs: 0.04142 0.01770 -0.00077 -0.01433 0.00039 Iteration 1 RMS(Cart)= 0.00048459 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91916 0.00001 0.00003 -0.00001 0.00002 2.91918 R2 2.93662 -0.00001 0.00011 -0.00013 -0.00002 2.93660 R3 2.07428 0.00001 -0.00002 0.00003 0.00001 2.07430 R4 2.07196 0.00001 -0.00000 0.00002 0.00002 2.07198 R5 2.90625 -0.00001 0.00006 -0.00010 -0.00004 2.90621 R6 2.07356 0.00001 -0.00001 0.00004 0.00003 2.07359 R7 2.89884 0.00001 -0.00000 0.00002 0.00002 2.89886 R8 2.90368 0.00002 0.00003 0.00002 0.00006 2.90373 R9 2.70454 0.00002 -0.00001 0.00003 0.00002 2.70456 R10 2.08657 0.00001 0.00001 0.00001 0.00002 2.08659 R11 2.90290 -0.00000 0.00002 -0.00005 -0.00003 2.90287 R12 2.07329 -0.00000 -0.00005 0.00006 0.00001 2.07330 R13 2.07434 0.00001 -0.00004 0.00005 0.00001 2.07435 R14 2.93327 0.00000 0.00010 -0.00007 0.00003 2.93330 R15 2.07358 0.00000 -0.00003 0.00004 0.00001 2.07359 R16 2.06779 0.00001 -0.00002 0.00003 0.00001 2.06780 R17 2.07906 0.00001 -0.00007 0.00008 0.00002 2.07908 R18 2.97984 0.00001 0.00011 -0.00003 0.00008 2.97991 R19 2.91504 -0.00001 0.00005 -0.00007 -0.00002 2.91502 R20 2.91866 0.00001 0.00002 -0.00003 -0.00001 2.91866 R21 2.92278 0.00000 0.00001 0.00002 0.00003 2.92281 R22 2.06910 -0.00000 -0.00002 0.00003 0.00000 2.06911 R23 2.07401 0.00000 -0.00002 0.00003 0.00001 2.07401 R24 2.06921 0.00001 -0.00001 0.00003 0.00002 2.06923 R25 2.06971 0.00001 -0.00002 0.00005 0.00003 2.06974 R26 2.07370 0.00001 0.00000 0.00002 0.00002 2.07372 R27 2.07263 0.00001 -0.00001 0.00003 0.00002 2.07264 R28 2.06964 0.00001 -0.00003 0.00004 0.00001 2.06965 R29 2.07269 0.00001 -0.00002 0.00004 0.00002 2.07271 R30 2.07319 0.00000 -0.00001 0.00002 0.00001 2.07320 R31 2.66636 -0.00002 0.00002 -0.00006 -0.00004 2.66632 R32 2.07969 0.00001 -0.00000 0.00002 0.00002 2.07971 R33 2.08279 0.00001 0.00002 0.00002 0.00004 2.08284 R34 2.06694 0.00001 -0.00004 0.00006 0.00002 2.06696 R35 2.07358 0.00001 -0.00000 0.00002 0.00002 2.07359 R36 2.07222 0.00000 -0.00001 0.00001 0.00001 2.07223 R37 2.06776 0.00001 -0.00003 0.00005 0.00002 2.06777 A1 2.02944 -0.00000 0.00004 -0.00008 -0.00004 2.02939 A2 1.86902 -0.00000 0.00003 0.00004 0.00007 1.86909 A3 1.89829 0.00000 -0.00007 0.00000 -0.00007 1.89822 A4 1.87768 0.00000 -0.00004 0.00007 0.00004 1.87772 A5 1.93243 0.00000 -0.00002 0.00001 -0.00001 1.93242 A6 1.84724 -0.00000 0.00007 -0.00004 0.00003 1.84727 A7 1.94163 0.00001 -0.00000 0.00005 0.00005 1.94168 A8 1.90364 -0.00000 -0.00002 -0.00003 -0.00005 1.90360 A9 1.93884 -0.00000 -0.00001 -0.00001 -0.00003 1.93882 A10 1.84044 0.00000 -0.00007 0.00008 0.00001 1.84045 A11 1.95313 -0.00001 0.00005 -0.00009 -0.00004 1.95309 A12 1.88198 0.00000 0.00005 0.00000 0.00005 1.88203 A13 1.92654 -0.00001 -0.00000 -0.00005 -0.00006 1.92648 A14 1.88001 -0.00001 -0.00007 0.00003 -0.00005 1.87996 A15 1.90026 0.00000 0.00001 -0.00002 -0.00000 1.90026 A16 1.94875 0.00001 0.00008 0.00002 0.00010 1.94884 A17 1.91448 0.00000 0.00000 0.00002 0.00002 1.91450 A18 1.89269 -0.00000 -0.00002 0.00001 -0.00001 1.89268 A19 1.94226 -0.00000 -0.00000 -0.00002 -0.00003 1.94223 A20 1.89116 -0.00000 -0.00012 0.00007 -0.00005 1.89111 A21 1.92216 0.00001 -0.00003 0.00008 0.00004 1.92220 A22 1.94553 0.00000 0.00006 -0.00002 0.00004 1.94557 A23 1.91139 -0.00000 0.00000 -0.00000 0.00000 1.91139 A24 1.84908 -0.00000 0.00010 -0.00011 -0.00000 1.84908 A25 2.01473 0.00000 0.00005 -0.00001 0.00004 2.01477 A26 1.86599 -0.00000 -0.00007 0.00002 -0.00006 1.86594 A27 1.91918 0.00000 0.00005 0.00002 0.00007 1.91925 A28 1.86485 -0.00000 -0.00011 0.00009 -0.00002 1.86484 A29 1.93976 -0.00000 -0.00007 0.00001 -0.00006 1.93970 A30 1.84957 0.00000 0.00015 -0.00013 0.00002 1.84960 A31 1.89839 0.00000 0.00002 0.00008 0.00010 1.89849 A32 1.84423 0.00000 -0.00002 0.00008 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-3.11199 -0.00001 -0.00007 0.00001 -0.00006 -3.11205 D52 -1.15353 -0.00000 0.00006 -0.00008 -0.00002 -1.15355 D53 3.05811 -0.00000 0.00022 -0.00019 0.00003 3.05814 D54 1.05778 -0.00000 0.00005 -0.00005 -0.00000 1.05778 D55 3.08920 -0.00000 -0.00010 0.00007 -0.00004 3.08916 D56 1.01766 0.00000 0.00005 -0.00005 0.00001 1.01766 D57 -0.98267 -0.00000 -0.00012 0.00009 -0.00002 -0.98269 D58 -0.83699 0.00000 0.00018 -0.00000 0.00018 -0.83681 D59 -2.80297 -0.00000 0.00016 -0.00008 0.00008 -2.80289 D60 1.50269 0.00000 0.00017 -0.00004 0.00014 1.50283 D61 1.23518 0.00000 0.00005 0.00007 0.00012 1.23530 D62 -0.73080 -0.00000 0.00003 -0.00000 0.00002 -0.73078 D63 -2.70832 -0.00000 0.00004 0.00004 0.00008 -2.70824 D64 -3.03784 -0.00000 0.00013 -0.00003 0.00010 -3.03774 D65 1.27936 -0.00001 0.00011 -0.00011 0.00001 1.27937 D66 -0.69816 -0.00000 0.00012 -0.00006 0.00006 -0.69810 D67 0.94370 -0.00000 -0.00050 -0.00001 -0.00051 0.94318 D68 3.08105 0.00000 -0.00037 -0.00008 -0.00044 3.08061 D69 -1.16408 -0.00000 -0.00040 -0.00007 -0.00047 -1.16455 D70 -1.33999 -0.00001 -0.00053 -0.00004 -0.00057 -1.34056 D71 0.79736 -0.00000 -0.00039 -0.00011 -0.00049 0.79686 D72 2.83541 -0.00000 -0.00042 -0.00010 -0.00052 2.83489 D73 2.94630 -0.00000 -0.00058 0.00007 -0.00050 2.94580 D74 -1.19953 0.00000 -0.00044 0.00001 -0.00043 -1.19997 D75 0.83852 -0.00000 -0.00047 0.00001 -0.00046 0.83806 D76 1.02970 0.00000 0.00021 0.00004 0.00025 1.02995 D77 3.11011 0.00000 0.00022 0.00005 0.00026 3.11037 D78 -1.09899 0.00000 0.00026 0.00001 0.00028 -1.09872 D79 -1.12362 0.00000 0.00013 0.00007 0.00020 -1.12342 D80 0.95679 0.00000 0.00014 0.00007 0.00021 0.95700 D81 3.03087 0.00000 0.00018 0.00004 0.00022 3.03110 D82 -3.14069 -0.00000 0.00002 0.00012 0.00014 -3.14056 D83 -1.06028 -0.00000 0.00002 0.00013 0.00015 -1.06014 D84 1.01380 -0.00000 0.00007 0.00009 0.00016 1.01396 D85 -1.25166 -0.00000 -0.00001 -0.00002 -0.00003 -1.25170 D86 0.86340 -0.00000 -0.00011 0.00011 -0.00000 0.86340 D87 2.94717 -0.00000 -0.00011 0.00009 -0.00002 2.94715 D88 0.95512 -0.00000 0.00011 -0.00016 -0.00005 0.95507 D89 3.07019 0.00000 0.00001 -0.00002 -0.00001 3.07017 D90 -1.12923 -0.00000 0.00001 -0.00004 -0.00004 -1.12927 D91 2.98014 0.00000 0.00017 -0.00013 0.00005 2.98019 D92 -1.18798 0.00001 0.00007 0.00001 0.00008 -1.18790 D93 0.89579 0.00000 0.00007 -0.00001 0.00006 0.89585 D94 1.08591 0.00000 -0.00048 -0.00005 -0.00053 1.08538 D95 -3.10792 0.00000 -0.00040 -0.00010 -0.00050 -3.10842 D96 -1.02294 -0.00000 -0.00040 -0.00014 -0.00054 -1.02348 D97 -1.09863 0.00000 -0.00044 0.00001 -0.00042 -1.09906 D98 0.99072 0.00000 -0.00036 -0.00003 -0.00039 0.99032 D99 3.07570 0.00000 -0.00036 -0.00007 -0.00043 3.07527 D100 -3.12806 -0.00000 -0.00057 0.00003 -0.00053 -3.12859 D101 -1.03870 -0.00000 -0.00049 -0.00002 -0.00050 -1.03921 D102 1.04628 -0.00001 -0.00048 -0.00005 -0.00054 1.04574 D103 -1.14887 -0.00000 0.00015 -0.00014 0.00001 -1.14886 D104 0.98108 0.00000 0.00008 -0.00009 -0.00001 0.98107 D105 3.05517 0.00000 0.00008 -0.00009 -0.00001 3.05516 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002054 0.001800 NO RMS Displacement 0.000485 0.001200 YES Predicted change in Energy=-2.873877D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045389 0.010557 -0.040110 2 6 0 0.015917 -0.022716 1.504013 3 6 0 1.437377 0.017681 2.089637 4 6 0 2.200756 1.240489 1.557563 5 6 0 2.248499 1.243215 0.022175 6 6 0 0.870895 1.156767 -0.687871 7 1 0 1.101181 0.816935 -1.708618 8 6 0 0.096969 2.508278 -0.935006 9 6 0 -0.600109 3.099226 0.307715 10 1 0 0.103500 3.305640 1.120849 11 1 0 -1.082668 4.049957 0.047333 12 1 0 -1.382018 2.436235 0.692507 13 6 0 1.063619 3.572994 -1.498394 14 1 0 1.770944 3.932340 -0.743309 15 1 0 1.643172 3.182036 -2.344256 16 1 0 0.501556 4.444054 -1.856584 17 6 0 -0.985119 2.259927 -2.011868 18 1 0 -1.728417 1.521978 -1.691825 19 1 0 -1.523921 3.188694 -2.235755 20 1 0 -0.538600 1.900771 -2.947407 21 1 0 2.818762 0.356114 -0.281001 22 1 0 2.821676 2.105297 -0.332269 23 1 0 1.717156 2.145481 1.945951 24 1 0 3.223447 1.250317 1.956244 25 8 0 2.088893 -1.206638 1.736246 26 6 0 3.207604 -1.532057 2.532100 27 1 0 4.039552 -0.822091 2.409655 28 1 0 2.944908 -1.573549 3.601723 29 1 0 3.547736 -2.521741 2.213973 30 1 0 1.368859 0.071842 3.190353 31 1 0 -0.478068 0.885058 1.872769 32 6 0 -0.779380 -1.230882 2.014917 33 1 0 -0.832001 -1.235331 3.110943 34 1 0 -1.806540 -1.213825 1.631338 35 1 0 -0.309774 -2.167134 1.698345 36 1 0 0.478958 -0.940606 -0.375053 37 1 0 -0.985888 0.016969 -0.412426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544763 0.000000 3 C 2.544309 1.537900 0.000000 4 C 2.951424 2.524297 1.536590 0.000000 5 C 2.525276 2.963588 2.536583 1.536133 0.000000 6 C 1.553980 2.631829 3.054991 2.611037 1.552234 7 H 2.132807 3.493396 3.895970 3.472234 2.119834 8 C 2.653697 3.515865 4.141042 3.499444 2.673137 9 C 3.174512 3.399579 4.101526 3.586345 3.411874 10 H 3.494106 3.351483 3.678104 2.975575 3.172019 11 H 4.194868 4.462675 5.175025 4.577639 4.356043 12 H 2.908287 2.942652 3.968673 3.874842 3.879858 13 C 3.981751 4.800131 5.064969 4.009057 3.023895 14 H 4.341936 4.875761 4.843698 3.567186 2.836444 15 H 4.233235 5.265697 5.451137 4.393711 3.118564 16 H 4.812854 5.610837 6.003433 4.980614 4.102063 17 C 3.163770 4.309751 5.264836 4.891819 3.953140 18 H 2.856386 3.955017 5.156027 5.106482 4.339512 19 H 4.169430 5.164312 6.126470 5.661977 4.807733 20 H 3.516579 4.880823 5.729077 5.313643 4.125375 21 H 2.805180 3.344507 2.764541 2.131752 1.097298 22 H 3.490138 3.971480 3.484258 2.169078 1.094234 23 H 3.361123 2.791165 2.150919 1.097143 2.190279 24 H 3.952530 3.480428 2.174220 1.097698 2.165918 25 O 2.968655 2.398507 1.431193 2.456190 2.994210 26 C 4.358386 3.677219 2.393985 3.106522 3.862867 27 H 4.758991 4.201051 2.752988 2.891621 3.629521 28 H 4.917270 3.922302 2.662905 3.556847 4.607853 29 H 4.874408 4.384394 3.304200 4.049642 4.546085 30 H 3.491593 2.164055 1.104175 2.173428 3.490449 31 H 2.167456 1.097294 2.113837 2.720622 3.314687 32 C 2.538612 1.534009 2.545290 3.898468 4.388648 33 H 3.500170 2.184405 2.786249 4.211923 5.017287 34 H 2.778937 2.180894 3.499949 4.699736 5.006974 35 H 2.809040 2.177698 2.824723 4.234911 4.580916 36 H 1.097670 2.141920 2.812753 3.384785 2.838687 37 H 1.096445 2.162851 3.483178 3.941136 3.486232 6 7 8 9 10 6 C 0.000000 7 H 1.100201 0.000000 8 C 1.576902 2.113660 0.000000 9 C 2.632147 3.488387 1.542561 0.000000 10 H 2.911704 3.898064 2.205078 1.094925 0.000000 11 H 3.567560 4.278434 2.175617 1.097520 1.764494 12 H 2.935660 3.814946 2.200316 1.094990 1.773727 13 C 2.555825 2.764320 1.544486 2.500896 2.802452 14 H 2.918384 3.329587 2.206103 2.724083 2.578412 15 H 2.727954 2.508284 2.197880 3.474495 3.793786 16 H 3.508356 3.679325 2.181795 2.776044 3.212404 17 C 2.532729 2.554767 1.546682 2.496622 3.477430 18 H 2.810289 2.916161 2.208529 2.785489 3.801119 19 H 3.501402 3.576909 2.186825 2.707522 3.732153 20 H 2.765089 2.323398 2.196081 3.469279 4.351626 21 H 2.144941 2.280468 3.530961 4.422661 4.247062 22 H 2.198115 2.552316 2.819523 3.620234 3.307696 23 H 2.937811 3.937046 3.325137 2.993855 2.151894 24 H 3.540423 4.257118 4.440344 4.555842 3.828355 25 O 3.597992 4.115521 4.990385 5.273699 4.968012 26 C 4.801895 5.285686 6.166131 6.394948 5.918649 27 H 4.852930 5.317951 6.149965 6.428168 5.847366 28 H 5.491518 6.108475 6.734535 6.726995 6.167237 29 H 5.396072 5.702553 6.864761 7.241112 6.856825 30 H 4.057789 4.962533 4.957066 4.620767 4.042453 31 H 2.906959 3.914717 3.293799 2.714190 2.600543 32 C 3.966023 4.647019 4.842659 4.657952 4.707321 33 H 4.801352 5.583652 5.589928 5.167229 5.045400 34 H 4.262288 4.871770 4.905458 4.670103 4.932993 35 H 4.258677 4.743719 5.381399 5.454603 5.518655 36 H 2.156489 2.292272 3.514863 4.236839 4.517665 37 H 2.196054 2.583780 2.766277 3.188689 3.788543 11 12 13 14 15 11 H 0.000000 12 H 1.763508 0.000000 13 C 2.687622 3.474681 0.000000 14 H 2.963453 3.773734 1.095259 0.000000 15 H 3.728698 4.350853 1.097366 1.772656 0.000000 16 H 2.507983 3.751940 1.096796 1.764251 1.770255 17 C 2.730207 2.739025 2.486991 3.464403 2.805116 18 H 3.135657 2.576994 3.469805 4.353740 3.814324 19 H 2.479712 3.026722 2.717858 3.692769 3.168958 20 H 3.726054 3.774526 2.731862 3.784086 2.601069 21 H 5.382698 4.787606 3.861462 3.755135 3.691188 22 H 4.378322 4.339439 2.569971 2.147342 2.568332 23 H 3.882112 3.355673 3.785290 3.229223 4.414271 24 H 5.479466 4.920746 4.689799 4.073156 4.972233 25 O 6.367340 5.138787 5.861652 5.714751 6.009128 26 C 7.465881 6.340038 6.848584 6.530844 6.960529 27 H 7.453493 6.554289 6.591343 6.139412 6.661481 28 H 7.776816 6.577552 7.485809 7.111420 7.724296 29 H 8.325994 7.155338 7.556342 7.318310 7.545719 30 H 5.631515 4.404193 5.859657 5.526193 6.354561 31 H 3.703288 2.148556 4.578924 4.603026 5.249673 32 C 5.643637 3.944577 6.230347 6.385203 6.659203 33 H 6.114149 4.430774 6.925270 6.952368 7.443038 34 H 5.544409 3.792698 6.398959 6.702265 6.857802 35 H 6.478845 4.832435 6.712259 6.891636 6.983569 36 H 5.246219 4.000747 4.687890 5.054745 4.714799 37 H 4.060264 2.688986 4.245600 4.799972 4.545500 16 17 18 19 20 16 H 0.000000 17 C 2.646644 0.000000 18 H 3.679464 1.095212 0.000000 19 H 2.412935 1.096833 1.765112 0.000000 20 H 2.956367 1.097089 1.770772 1.770890 0.000000 21 H 4.956124 4.592376 4.901684 5.541072 4.557145 22 H 3.629915 4.163730 4.784559 4.866336 4.262890 23 H 4.606560 4.793716 5.049173 5.392545 5.393817 24 H 5.669771 5.871733 6.156555 6.623267 6.214650 25 O 6.881743 5.959444 5.811099 6.938888 6.204540 26 C 7.892854 7.252980 7.178647 8.210071 7.472841 27 H 7.645293 7.368583 7.455620 8.283627 7.554573 28 H 8.483786 7.851945 7.709986 8.759311 8.191265 29 H 8.623859 7.827442 7.710039 8.839166 7.930737 30 H 6.733500 6.114902 5.960845 6.893881 6.682475 31 H 5.247303 4.151839 3.830844 4.824989 4.926401 32 C 6.988148 5.333205 4.713687 6.176990 5.872809 33 H 7.662253 6.203505 5.610071 6.974090 6.828238 34 H 7.035944 5.100455 4.305129 5.866554 5.680958 35 H 7.550072 5.815552 5.207240 6.755457 6.179258 36 H 5.584802 3.881507 3.559594 4.952258 3.965583 37 H 4.888473 2.754828 2.110276 3.697817 3.189813 21 22 23 24 25 21 H 0.000000 22 H 1.749936 0.000000 23 H 3.061810 2.532166 0.000000 24 H 2.443079 2.475823 1.752237 0.000000 25 O 2.654089 3.972988 3.379180 2.715187 0.000000 26 C 3.410267 4.645847 4.011145 2.841385 1.410956 27 H 3.180900 4.191774 3.796713 2.272991 2.099149 28 H 4.337632 5.387521 4.252074 3.280153 2.085039 29 H 3.877931 5.331040 5.020539 3.794735 2.021371 30 H 3.772708 4.319083 2.443322 2.520183 2.065765 31 H 3.973361 4.152046 2.532397 3.720430 3.314079 32 C 4.553726 5.441229 4.199675 4.709821 2.881880 33 H 5.231258 6.030329 4.391504 4.894736 3.228349 34 H 5.245490 6.024343 4.878560 5.610555 3.896852 35 H 4.480215 5.673010 4.771625 4.922310 2.584104 36 H 2.676754 3.842875 4.055136 4.215129 2.668380 37 H 3.821996 4.343395 4.171205 4.985002 3.945666 26 27 28 29 30 26 C 0.000000 27 H 1.100537 0.000000 28 H 1.102190 1.784366 0.000000 29 H 1.093786 1.780164 1.785586 0.000000 30 H 2.527206 2.922534 2.315268 3.525265 0.000000 31 H 4.456607 4.859167 4.555304 5.284865 2.410081 32 C 4.031653 4.852322 4.062719 4.519941 2.773746 33 H 4.091640 4.939090 3.823650 4.652042 2.561014 34 H 5.104340 5.910670 5.156362 5.542416 3.763858 35 H 3.670207 4.607791 3.816823 3.907940 3.171263 36 H 4.030740 4.521778 4.721893 4.315141 3.811705 37 H 5.353045 5.824363 5.839031 5.822092 4.304400 31 32 33 34 35 31 H 0.000000 32 C 2.142007 0.000000 33 H 2.480805 1.097298 0.000000 34 H 2.495683 1.096577 1.771841 0.000000 35 H 3.061800 1.094219 1.770992 1.775837 0.000000 36 H 3.049861 2.716547 3.735994 3.053482 2.534847 37 H 2.496713 2.737110 3.742468 2.522954 3.111718 36 37 36 H 0.000000 37 H 1.750462 0.000000 Stoichiometry C12H24O Framework group C1[X(C12H24O)] Deg. of freedom 105 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 0.025878 0.998740 -0.811379 2 6 0 -0.949523 1.179143 0.372826 3 6 0 -1.779766 -0.093494 0.609952 4 6 0 -0.856375 -1.305608 0.808038 5 6 0 0.085833 -1.490582 -0.391018 6 6 0 0.946118 -0.252415 -0.760183 7 1 0 1.264167 -0.430053 -1.798322 8 6 0 2.315924 -0.069296 -0.000763 9 6 0 2.197592 0.464633 1.441600 10 1 0 1.591159 -0.187702 2.078435 11 1 0 3.193639 0.528513 1.898066 12 1 0 1.764708 1.469972 1.471720 13 6 0 3.077466 -1.412285 0.042501 14 1 0 2.613085 -2.130825 0.726344 15 1 0 3.129419 -1.876847 -0.950321 16 1 0 4.106247 -1.254052 0.388236 17 6 0 3.188750 0.923789 -0.803372 18 1 0 2.730286 1.915800 -0.875574 19 1 0 4.166192 1.051118 -0.322294 20 1 0 3.365070 0.561779 -1.823894 21 1 0 -0.544864 -1.710617 -1.261575 22 1 0 0.711792 -2.375511 -0.241277 23 1 0 -0.296340 -1.164451 1.740860 24 1 0 -1.453066 -2.216060 0.949382 25 8 0 -2.643682 -0.266270 -0.517927 26 6 0 -3.756158 -1.103051 -0.287730 27 1 0 -3.471231 -2.148285 -0.094123 28 1 0 -4.360619 -0.747728 0.562679 29 1 0 -4.369510 -1.073667 -1.192884 30 1 0 -2.404003 0.049641 1.509421 31 1 0 -0.371698 1.327043 1.293857 32 6 0 -1.838377 2.413258 0.172614 33 1 0 -2.506282 2.563338 1.030193 34 1 0 -1.230707 3.319100 0.060064 35 1 0 -2.460215 2.303301 -0.720998 36 1 0 -0.582446 0.925946 -1.722160 37 1 0 0.620499 1.913406 -0.920934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572385 0.4979333 0.4292800 Standard basis: 6-31G(d) (6D, 7F) There are 243 symmetry adapted cartesian basis functions of A symmetry. There are 243 symmetry adapted basis functions of A symmetry. 243 basis functions, 460 primitive gaussians, 243 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 917.8242670773 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 243 RedAO= T EigKep= 2.54D-03 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 Initial guess from the checkpoint file: "/scratch/webmo-13362/530571/Gau-31645.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000101 0.000002 0.000012 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -546.952191093 A.U. after 6 cycles NFock= 6 Conv=0.40D-08 -V/T= 2.0099 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 0.000000143 0.000009749 -0.000009712 2 6 0.000012790 0.000001471 0.000004036 3 6 -0.000012646 0.000003643 0.000004829 4 6 0.000004761 -0.000003337 -0.000005487 5 6 -0.000008293 0.000003372 0.000002327 6 6 -0.000000591 -0.000012358 0.000012146 7 1 0.000000379 0.000001470 -0.000003530 8 6 -0.000005113 0.000008683 0.000001259 9 6 0.000004048 -0.000009083 -0.000004892 10 1 -0.000000019 0.000000833 -0.000001332 11 1 -0.000003065 0.000001069 0.000003546 12 1 -0.000003664 0.000003019 -0.000000927 13 6 -0.000001329 -0.000007360 -0.000002156 14 1 -0.000000804 0.000002941 -0.000000579 15 1 -0.000002126 0.000001025 -0.000001045 16 1 -0.000000818 0.000002240 0.000000241 17 6 0.000004132 -0.000003480 0.000001468 18 1 -0.000002836 -0.000001001 -0.000000866 19 1 -0.000001585 -0.000000745 0.000000666 20 1 -0.000001171 -0.000000898 0.000000858 21 1 0.000002028 0.000001023 -0.000000844 22 1 0.000000165 0.000000870 -0.000003386 23 1 0.000001518 0.000000622 0.000001431 24 1 0.000000945 0.000002861 0.000000889 25 8 0.000016838 -0.000005563 0.000001066 26 6 -0.000016960 0.000009821 -0.000005656 27 1 0.000005271 -0.000000114 -0.000001579 28 1 0.000003742 -0.000001158 0.000001104 29 1 0.000002327 0.000000422 -0.000000220 30 1 0.000002257 -0.000000516 -0.000001193 31 1 0.000001624 -0.000002976 -0.000000579 32 6 -0.000000659 -0.000002983 0.000003438 33 1 0.000000405 0.000000447 0.000000202 34 1 -0.000000391 -0.000002118 0.000001572 35 1 0.000001434 0.000001274 -0.000000487 36 1 -0.000002133 -0.000001651 0.000001125 37 1 -0.000000604 -0.000001517 0.000002265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016960 RMS 0.000004574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012531 RMS 0.000001847 Search for a local minimum. Step number 12 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 DE= -1.90D-08 DEPred=-2.87D-08 R= 6.60D-01 Trust test= 6.60D-01 RLast= 2.65D-03 DXMaxT set to 4.24D-01 ITU= 0 0 0 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00158 0.00237 0.00264 0.00283 0.00309 Eigenvalues --- 0.00367 0.00475 0.00518 0.00625 0.01127 Eigenvalues --- 0.01679 0.02310 0.03465 0.03533 0.03825 Eigenvalues --- 0.04241 0.04319 0.04605 0.04740 0.04767 Eigenvalues --- 0.05043 0.05105 0.05194 0.05219 0.05278 Eigenvalues --- 0.05424 0.05434 0.05445 0.05454 0.05483 Eigenvalues --- 0.05520 0.05535 0.05622 0.06232 0.06577 Eigenvalues --- 0.06717 0.08081 0.08280 0.08782 0.08988 Eigenvalues --- 0.09073 0.09940 0.10175 0.10554 0.12851 Eigenvalues --- 0.14548 0.14941 0.15365 0.15850 0.15875 Eigenvalues --- 0.15954 0.15995 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16019 0.16026 0.16042 0.16062 Eigenvalues --- 0.16195 0.16370 0.16741 0.17398 0.18392 Eigenvalues --- 0.21352 0.23458 0.25247 0.26311 0.27247 Eigenvalues --- 0.27338 0.27608 0.28092 0.28318 0.28531 Eigenvalues --- 0.28609 0.28781 0.29337 0.29656 0.31651 Eigenvalues --- 0.31711 0.31904 0.31980 0.32035 0.32083 Eigenvalues --- 0.32105 0.32140 0.32147 0.32164 0.32174 Eigenvalues --- 0.32179 0.32184 0.32213 0.32241 0.32256 Eigenvalues --- 0.32281 0.32368 0.32386 0.32481 0.32674 Eigenvalues --- 0.33019 0.33397 0.35476 0.41457 0.42932 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.72341961D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.29160 -0.10230 -0.23954 0.02447 0.05268 RFO-DIIS coefs: -0.01716 -0.00666 -0.00309 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017153 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91918 0.00000 0.00001 0.00000 0.00002 2.91920 R2 2.93660 -0.00001 -0.00002 -0.00000 -0.00002 2.93657 R3 2.07430 0.00000 0.00002 -0.00002 -0.00000 2.07430 R4 2.07198 0.00000 0.00001 -0.00001 0.00000 2.07198 R5 2.90621 -0.00000 -0.00003 0.00001 -0.00002 2.90619 R6 2.07359 -0.00000 0.00002 -0.00003 -0.00000 2.07358 R7 2.89886 0.00000 0.00001 0.00001 0.00002 2.89888 R8 2.90373 0.00000 0.00003 -0.00002 0.00001 2.90374 R9 2.70456 0.00000 0.00002 -0.00001 0.00001 2.70458 R10 2.08659 -0.00000 0.00001 -0.00002 -0.00000 2.08658 R11 2.90287 -0.00000 -0.00002 0.00001 -0.00001 2.90286 R12 2.07330 0.00000 0.00002 -0.00002 0.00000 2.07330 R13 2.07435 0.00000 0.00002 -0.00002 0.00000 2.07435 R14 2.93330 -0.00000 -0.00000 0.00000 -0.00000 2.93330 R15 2.07359 0.00000 0.00002 -0.00002 0.00000 2.07359 R16 2.06780 0.00000 0.00001 -0.00001 0.00000 2.06780 R17 2.07908 0.00000 0.00003 -0.00002 0.00001 2.07909 R18 2.97991 0.00000 0.00003 -0.00000 0.00002 2.97993 R19 2.91502 -0.00000 -0.00003 0.00001 -0.00002 2.91500 R20 2.91866 0.00000 0.00000 -0.00000 0.00000 2.91866 R21 2.92281 -0.00000 0.00002 -0.00002 -0.00001 2.92280 R22 2.06911 -0.00000 0.00002 -0.00002 0.00000 2.06911 R23 2.07401 0.00000 0.00001 -0.00001 0.00000 2.07402 R24 2.06923 -0.00000 0.00002 -0.00001 0.00000 2.06923 R25 2.06974 0.00000 0.00003 -0.00002 0.00000 2.06974 R26 2.07372 -0.00000 0.00002 -0.00002 -0.00000 2.07372 R27 2.07264 0.00000 0.00002 -0.00001 0.00001 2.07265 R28 2.06965 0.00000 0.00001 -0.00001 0.00000 2.06965 R29 2.07271 0.00000 0.00002 -0.00002 0.00000 2.07272 R30 2.07320 -0.00000 0.00002 -0.00002 -0.00000 2.07320 R31 2.66632 -0.00001 -0.00002 -0.00002 -0.00004 2.66628 R32 2.07971 0.00000 0.00002 -0.00001 0.00001 2.07972 R33 2.08284 0.00000 0.00003 -0.00002 0.00001 2.08285 R34 2.06696 0.00000 0.00002 -0.00002 0.00000 2.06696 R35 2.07359 -0.00000 0.00002 -0.00002 -0.00000 2.07359 R36 2.07223 0.00000 0.00001 -0.00001 0.00000 2.07223 R37 2.06777 -0.00000 0.00002 -0.00003 -0.00000 2.06777 A1 2.02939 -0.00000 -0.00003 0.00002 -0.00000 2.02939 A2 1.86909 -0.00000 0.00003 -0.00003 0.00000 1.86909 A3 1.89822 0.00000 -0.00002 -0.00001 -0.00003 1.89819 A4 1.87772 0.00000 0.00002 0.00002 0.00004 1.87775 A5 1.93242 0.00000 -0.00000 0.00001 0.00001 1.93242 A6 1.84727 -0.00000 0.00001 -0.00001 -0.00001 1.84727 A7 1.94168 0.00000 0.00003 0.00000 0.00004 1.94171 A8 1.90360 0.00000 -0.00003 -0.00000 -0.00003 1.90357 A9 1.93882 -0.00000 -0.00001 0.00000 -0.00001 1.93881 A10 1.84045 -0.00000 0.00001 -0.00002 -0.00001 1.84044 A11 1.95309 0.00000 -0.00003 0.00003 0.00000 1.95310 A12 1.88203 0.00000 0.00003 -0.00003 -0.00000 1.88203 A13 1.92648 -0.00000 -0.00004 0.00003 -0.00000 1.92648 A14 1.87996 0.00000 -0.00002 0.00003 0.00001 1.87997 A15 1.90026 0.00000 0.00000 0.00001 0.00001 1.90027 A16 1.94884 -0.00000 0.00004 -0.00006 -0.00002 1.94882 A17 1.91450 0.00000 0.00001 -0.00000 0.00001 1.91451 A18 1.89268 -0.00000 -0.00000 -0.00001 -0.00001 1.89267 A19 1.94223 -0.00000 -0.00002 -0.00000 -0.00002 1.94221 A20 1.89111 -0.00000 0.00000 -0.00002 -0.00001 1.89109 A21 1.92220 0.00000 0.00002 -0.00001 0.00002 1.92222 A22 1.94557 0.00000 0.00002 -0.00000 0.00002 1.94559 A23 1.91139 0.00000 -0.00002 0.00003 0.00001 1.91140 A24 1.84908 -0.00000 -0.00001 -0.00001 -0.00002 1.84906 A25 2.01477 0.00000 0.00000 0.00003 0.00004 2.01481 A26 1.86594 -0.00000 -0.00001 -0.00001 -0.00002 1.86592 A27 1.91925 0.00000 0.00002 0.00000 0.00002 1.91927 A28 1.86484 0.00000 0.00002 -0.00002 -0.00000 1.86483 A29 1.93970 -0.00000 -0.00003 0.00000 -0.00002 1.93967 A30 1.84960 -0.00000 -0.00001 -0.00001 -0.00002 1.84958 A31 1.89849 0.00000 0.00005 0.00001 0.00006 1.89854 A32 1.84429 0.00000 0.00005 -0.00002 0.00003 1.84432 A33 2.02281 0.00000 -0.00003 -0.00001 -0.00004 2.02278 A34 1.82951 0.00000 -0.00004 0.00002 -0.00001 1.82950 A35 2.04826 -0.00000 -0.00002 0.00001 -0.00001 2.04825 A36 1.79472 -0.00000 -0.00000 -0.00002 -0.00003 1.79469 A37 2.00851 0.00000 -0.00005 0.00001 -0.00004 2.00847 A38 1.91860 -0.00000 0.00000 0.00001 0.00002 1.91861 A39 1.89111 -0.00000 0.00001 -0.00004 -0.00003 1.89108 A40 1.88873 0.00000 0.00002 0.00001 0.00003 1.88877 A41 1.88206 0.00000 0.00004 -0.00001 0.00003 1.88209 A42 1.86983 -0.00000 -0.00002 0.00001 -0.00001 1.86981 A43 1.96072 -0.00000 -0.00004 0.00002 -0.00002 1.96069 A44 1.91709 0.00000 0.00005 -0.00002 0.00003 1.91713 A45 1.95394 0.00000 -0.00003 0.00004 0.00001 1.95395 A46 1.87070 -0.00000 0.00000 -0.00001 -0.00001 1.87069 A47 1.88814 0.00000 0.00003 -0.00001 0.00002 1.88816 A48 1.86910 -0.00000 -0.00001 -0.00002 -0.00003 1.86907 A49 1.95939 0.00000 0.00001 0.00001 0.00002 1.95941 A50 1.94563 0.00000 -0.00001 0.00002 0.00001 1.94563 A51 1.92397 0.00000 0.00003 -0.00002 0.00000 1.92397 A52 1.88307 -0.00000 0.00003 -0.00002 0.00001 1.88308 A53 1.87081 -0.00000 -0.00003 0.00000 -0.00003 1.87078 A54 1.87744 -0.00000 -0.00002 0.00001 -0.00001 1.87743 A55 1.96011 0.00000 0.00002 0.00000 0.00002 1.96013 A56 1.92818 -0.00000 -0.00001 0.00001 -0.00001 1.92818 A57 1.94071 -0.00000 -0.00001 -0.00000 -0.00002 1.94070 A58 1.87214 -0.00000 -0.00000 -0.00000 -0.00000 1.87214 A59 1.88056 -0.00000 0.00002 -0.00002 0.00000 1.88056 A60 1.87872 0.00000 -0.00001 0.00001 0.00000 1.87872 A61 2.00310 -0.00000 0.00001 -0.00001 -0.00001 2.00309 A62 1.96907 0.00000 0.00002 0.00000 0.00002 1.96909 A63 1.94668 0.00000 -0.00000 0.00004 0.00003 1.94671 A64 1.86627 -0.00000 0.00003 -0.00004 -0.00001 1.86626 A65 1.88855 -0.00000 -0.00001 0.00001 -0.00000 1.88854 A66 1.89260 -0.00000 -0.00003 -0.00000 -0.00003 1.89257 A67 1.89896 -0.00000 -0.00001 -0.00001 -0.00002 1.89894 A68 1.93984 0.00000 0.00001 -0.00001 0.00000 1.93984 A69 1.93571 0.00000 0.00001 0.00001 0.00002 1.93573 A70 1.93374 -0.00000 -0.00004 0.00002 -0.00003 1.93372 A71 1.88025 -0.00000 -0.00001 -0.00000 -0.00001 1.88024 A72 1.88188 0.00000 0.00002 -0.00001 0.00002 1.88189 A73 1.89032 -0.00000 0.00001 -0.00001 0.00000 1.89032 D1 -0.91124 0.00000 0.00003 0.00005 0.00008 -0.91116 D2 1.11164 0.00000 0.00005 0.00003 0.00008 1.11172 D3 -3.09947 0.00000 0.00005 0.00000 0.00006 -3.09941 D4 1.18813 0.00000 0.00006 0.00007 0.00013 1.18826 D5 -3.07217 0.00000 0.00007 0.00005 0.00012 -3.07205 D6 -1.00010 0.00000 0.00008 0.00002 0.00010 -1.00000 D7 -3.10616 -0.00000 0.00007 0.00003 0.00011 -3.10605 D8 -1.08327 -0.00000 0.00009 0.00001 0.00010 -1.08317 D9 0.98881 -0.00000 0.00010 -0.00002 0.00008 0.98889 D10 0.81610 -0.00000 -0.00010 -0.00006 -0.00016 0.81594 D11 2.77238 -0.00000 -0.00010 -0.00004 -0.00013 2.77225 D12 -1.53657 -0.00000 -0.00009 -0.00008 -0.00016 -1.53673 D13 -1.27863 -0.00000 -0.00013 -0.00005 -0.00018 -1.27882 D14 0.67765 0.00000 -0.00013 -0.00003 -0.00016 0.67749 D15 2.65189 -0.00000 -0.00012 -0.00007 -0.00019 2.65170 D16 2.99366 -0.00000 -0.00015 -0.00005 -0.00020 2.99345 D17 -1.33324 -0.00000 -0.00015 -0.00003 -0.00017 -1.33342 D18 0.64099 -0.00000 -0.00014 -0.00007 -0.00021 0.64079 D19 0.96295 -0.00000 0.00006 -0.00003 0.00003 0.96297 D20 -1.16881 0.00000 0.00004 0.00000 0.00005 -1.16876 D21 3.06536 0.00000 0.00006 -0.00001 0.00005 3.06541 D22 -1.09844 -0.00000 0.00007 -0.00002 0.00004 -1.09839 D23 3.05299 0.00000 0.00005 0.00002 0.00007 3.05306 D24 1.00398 0.00000 0.00006 0.00000 0.00007 1.00404 D25 -3.14000 -0.00000 0.00005 0.00000 0.00005 -3.13995 D26 1.01142 0.00000 0.00003 0.00004 0.00007 1.01150 D27 -1.03758 0.00000 0.00005 0.00002 0.00007 -1.03752 D28 -3.10541 0.00000 0.00016 -0.00006 0.00009 -3.10532 D29 -1.01415 0.00000 0.00016 -0.00006 0.00010 -1.01405 D30 1.08576 0.00000 0.00015 -0.00006 0.00009 1.08585 D31 0.99595 -0.00000 0.00014 -0.00010 0.00005 0.99600 D32 3.08722 -0.00000 0.00015 -0.00010 0.00005 3.08727 D33 -1.09606 -0.00000 0.00014 -0.00009 0.00005 -1.09601 D34 -1.02041 0.00000 0.00014 -0.00008 0.00005 -1.02035 D35 1.07086 0.00000 0.00014 -0.00008 0.00006 1.07092 D36 -3.11242 -0.00000 0.00013 -0.00008 0.00005 -3.11236 D37 -0.99143 0.00000 -0.00006 0.00004 -0.00002 -0.99145 D38 1.15352 0.00000 -0.00004 0.00003 -0.00001 1.15350 D39 -3.11451 -0.00000 -0.00004 0.00001 -0.00003 -3.11454 D40 1.09925 0.00000 -0.00008 0.00006 -0.00002 1.09923 D41 -3.03899 0.00000 -0.00006 0.00005 -0.00002 -3.03901 D42 -1.02383 0.00000 -0.00006 0.00003 -0.00004 -1.02387 D43 -3.08529 0.00000 -0.00005 0.00001 -0.00004 -3.08533 D44 -0.94034 0.00000 -0.00003 -0.00000 -0.00004 -0.94038 D45 1.07482 -0.00000 -0.00003 -0.00002 -0.00006 1.07476 D46 -2.79698 0.00000 0.00000 0.00000 0.00001 -2.79697 D47 1.36834 0.00000 0.00004 -0.00002 0.00002 1.36836 D48 -0.74306 0.00000 -0.00000 0.00003 0.00002 -0.74304 D49 0.95981 -0.00000 0.00000 -0.00006 -0.00005 0.95975 D50 -1.11169 -0.00000 -0.00002 -0.00004 -0.00006 -1.11175 D51 -3.11205 -0.00000 -0.00002 -0.00002 -0.00004 -3.11209 D52 -1.15355 0.00000 -0.00000 -0.00003 -0.00004 -1.15358 D53 3.05814 -0.00000 -0.00003 -0.00001 -0.00004 3.05809 D54 1.05778 0.00000 -0.00002 0.00000 -0.00002 1.05776 D55 3.08916 0.00000 0.00001 -0.00004 -0.00004 3.08913 D56 1.01766 -0.00000 -0.00002 -0.00002 -0.00004 1.01762 D57 -0.98269 0.00000 -0.00001 -0.00001 -0.00002 -0.98271 D58 -0.83681 0.00000 0.00005 0.00006 0.00011 -0.83670 D59 -2.80289 -0.00000 -0.00000 0.00006 0.00006 -2.80283 D60 1.50283 0.00000 0.00004 0.00007 0.00011 1.50294 D61 1.23530 0.00000 0.00006 0.00005 0.00011 1.23541 D62 -0.73078 -0.00000 0.00000 0.00005 0.00005 -0.73072 D63 -2.70824 0.00000 0.00005 0.00006 0.00010 -2.70814 D64 -3.03774 -0.00000 0.00005 0.00002 0.00007 -3.03767 D65 1.27937 -0.00000 -0.00001 0.00003 0.00002 1.27939 D66 -0.69810 0.00000 0.00003 0.00003 0.00007 -0.69803 D67 0.94318 -0.00000 -0.00009 -0.00008 -0.00017 0.94302 D68 3.08061 0.00000 -0.00010 -0.00004 -0.00014 3.08047 D69 -1.16455 -0.00000 -0.00011 -0.00005 -0.00016 -1.16471 D70 -1.34056 -0.00000 -0.00011 -0.00009 -0.00020 -1.34076 D71 0.79686 -0.00000 -0.00011 -0.00006 -0.00017 0.79669 D72 2.83489 -0.00000 -0.00013 -0.00006 -0.00019 2.83469 D73 2.94580 -0.00000 -0.00005 -0.00012 -0.00016 2.94563 D74 -1.19997 0.00000 -0.00006 -0.00008 -0.00014 -1.20010 D75 0.83806 -0.00000 -0.00008 -0.00008 -0.00016 0.83790 D76 1.02995 0.00000 -0.00013 -0.00001 -0.00013 1.02982 D77 3.11037 -0.00000 -0.00012 -0.00002 -0.00014 3.11023 D78 -1.09872 -0.00000 -0.00011 -0.00003 -0.00015 -1.09886 D79 -1.12342 0.00000 -0.00011 -0.00004 -0.00015 -1.12357 D80 0.95700 -0.00000 -0.00010 -0.00006 -0.00016 0.95684 D81 3.03110 -0.00000 -0.00010 -0.00007 -0.00016 3.03093 D82 -3.14056 -0.00000 -0.00012 -0.00005 -0.00017 -3.14073 D83 -1.06014 -0.00000 -0.00011 -0.00007 -0.00018 -1.06032 D84 1.01396 -0.00000 -0.00011 -0.00008 -0.00019 1.01377 D85 -1.25170 -0.00000 0.00001 -0.00001 -0.00000 -1.25170 D86 0.86340 -0.00000 0.00005 -0.00002 0.00003 0.86343 D87 2.94715 -0.00000 0.00003 -0.00001 0.00002 2.94717 D88 0.95507 -0.00000 -0.00004 0.00002 -0.00002 0.95506 D89 3.07017 0.00000 -0.00000 0.00001 0.00001 3.07018 D90 -1.12927 0.00000 -0.00002 0.00002 0.00001 -1.12926 D91 2.98019 0.00000 0.00001 0.00002 0.00003 2.98022 D92 -1.18790 0.00000 0.00005 0.00001 0.00006 -1.18784 D93 0.89585 0.00000 0.00003 0.00002 0.00006 0.89590 D94 1.08538 0.00000 -0.00009 0.00004 -0.00006 1.08533 D95 -3.10842 0.00000 -0.00009 0.00004 -0.00005 -3.10847 D96 -1.02348 0.00000 -0.00013 0.00006 -0.00006 -1.02354 D97 -1.09906 0.00000 -0.00006 0.00005 -0.00001 -1.09907 D98 0.99032 0.00000 -0.00006 0.00006 -0.00000 0.99032 D99 3.07527 -0.00000 -0.00009 0.00008 -0.00002 3.07525 D100 -3.12859 -0.00000 -0.00010 0.00004 -0.00006 -3.12865 D101 -1.03921 -0.00000 -0.00010 0.00004 -0.00005 -1.03926 D102 1.04574 -0.00000 -0.00013 0.00006 -0.00007 1.04567 D103 -1.14886 -0.00000 -0.00006 -0.00005 -0.00010 -1.14897 D104 0.98107 0.00000 -0.00005 -0.00001 -0.00006 0.98100 D105 3.05516 -0.00000 -0.00005 -0.00002 -0.00008 3.05509 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000698 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-4.883660D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5448 -DE/DX = 0.0 ! ! R2 R(1,6) 1.554 -DE/DX = 0.0 ! ! R3 R(1,36) 1.0977 -DE/DX = 0.0 ! ! R4 R(1,37) 1.0964 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5379 -DE/DX = 0.0 ! ! R6 R(2,31) 1.0973 -DE/DX = 0.0 ! ! R7 R(2,32) 1.534 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5366 -DE/DX = 0.0 ! ! R9 R(3,25) 1.4312 -DE/DX = 0.0 ! ! R10 R(3,30) 1.1042 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5361 -DE/DX = 0.0 ! ! R12 R(4,23) 1.0971 -DE/DX = 0.0 ! ! R13 R(4,24) 1.0977 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5522 -DE/DX = 0.0 ! ! R15 R(5,21) 1.0973 -DE/DX = 0.0 ! ! R16 R(5,22) 1.0942 -DE/DX = 0.0 ! ! R17 R(6,7) 1.1002 -DE/DX = 0.0 ! ! R18 R(6,8) 1.5769 -DE/DX = 0.0 ! ! R19 R(8,9) 1.5426 -DE/DX = 0.0 ! ! R20 R(8,13) 1.5445 -DE/DX = 0.0 ! ! R21 R(8,17) 1.5467 -DE/DX = 0.0 ! ! R22 R(9,10) 1.0949 -DE/DX = 0.0 ! ! R23 R(9,11) 1.0975 -DE/DX = 0.0 ! ! R24 R(9,12) 1.095 -DE/DX = 0.0 ! ! R25 R(13,14) 1.0953 -DE/DX = 0.0 ! ! R26 R(13,15) 1.0974 -DE/DX = 0.0 ! ! R27 R(13,16) 1.0968 -DE/DX = 0.0 ! ! R28 R(17,18) 1.0952 -DE/DX = 0.0 ! ! R29 R(17,19) 1.0968 -DE/DX = 0.0 ! ! R30 R(17,20) 1.0971 -DE/DX = 0.0 ! ! R31 R(25,26) 1.411 -DE/DX = 0.0 ! ! R32 R(26,27) 1.1005 -DE/DX = 0.0 ! ! R33 R(26,28) 1.1022 -DE/DX = 0.0 ! ! R34 R(26,29) 1.0938 -DE/DX = 0.0 ! ! R35 R(32,33) 1.0973 -DE/DX = 0.0 ! ! R36 R(32,34) 1.0966 -DE/DX = 0.0 ! ! R37 R(32,35) 1.0942 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.2756 -DE/DX = 0.0 ! ! A2 A(2,1,36) 107.0907 -DE/DX = 0.0 ! ! A3 A(2,1,37) 108.7601 -DE/DX = 0.0 ! ! A4 A(6,1,36) 107.5854 -DE/DX = 0.0 ! ! A5 A(6,1,37) 110.7192 -DE/DX = 0.0 ! ! A6 A(36,1,37) 105.8408 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.2499 -DE/DX = 0.0 ! ! A8 A(1,2,31) 109.068 -DE/DX = 0.0 ! ! A9 A(1,2,32) 111.086 -DE/DX = 0.0 ! ! A10 A(3,2,31) 105.4501 -DE/DX = 0.0 ! ! A11 A(3,2,32) 111.9041 -DE/DX = 0.0 ! ! A12 A(31,2,32) 107.8327 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.3792 -DE/DX = 0.0 ! ! A14 A(2,3,25) 107.7138 -DE/DX = 0.0 ! ! A15 A(2,3,30) 108.8768 -DE/DX = 0.0 ! ! A16 A(4,3,25) 111.6605 -DE/DX = 0.0 ! ! A17 A(4,3,30) 109.6929 -DE/DX = 0.0 ! ! A18 A(25,3,30) 108.4427 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.2817 -DE/DX = 0.0 ! ! A20 A(3,4,23) 108.3524 -DE/DX = 0.0 ! ! A21 A(3,4,24) 110.1339 -DE/DX = 0.0 ! ! A22 A(5,4,23) 111.473 -DE/DX = 0.0 ! ! A23 A(5,4,24) 109.5147 -DE/DX = 0.0 ! ! A24 A(23,4,24) 105.9444 -DE/DX = 0.0 ! ! A25 A(4,5,6) 115.4378 -DE/DX = 0.0 ! ! A26 A(4,5,21) 106.9104 -DE/DX = 0.0 ! ! A27 A(4,5,22) 109.9647 -DE/DX = 0.0 ! ! A28 A(6,5,21) 106.8472 -DE/DX = 0.0 ! ! A29 A(6,5,22) 111.1365 -DE/DX = 0.0 ! ! A30 A(21,5,22) 105.974 -DE/DX = 0.0 ! ! A31 A(1,6,5) 108.7754 -DE/DX = 0.0 ! ! A32 A(1,6,7) 105.6701 -DE/DX = 0.0 ! ! A33 A(1,6,8) 115.8986 -DE/DX = 0.0 ! ! A34 A(5,6,7) 104.8232 -DE/DX = 0.0 ! ! A35 A(5,6,8) 117.3569 -DE/DX = 0.0 ! ! A36 A(7,6,8) 102.8299 -DE/DX = 0.0 ! ! A37 A(6,8,9) 115.079 -DE/DX = 0.0 ! ! A38 A(6,8,13) 109.9275 -DE/DX = 0.0 ! ! A39 A(6,8,17) 108.3525 -DE/DX = 0.0 ! ! A40 A(9,8,13) 108.2164 -DE/DX = 0.0 ! ! A41 A(9,8,17) 107.8342 -DE/DX = 0.0 ! ! A42 A(13,8,17) 107.1331 -DE/DX = 0.0 ! ! A43 A(8,9,10) 112.3407 -DE/DX = 0.0 ! ! A44 A(8,9,11) 109.8414 -DE/DX = 0.0 ! ! A45 A(8,9,12) 111.9526 -DE/DX = 0.0 ! ! A46 A(10,9,11) 107.1831 -DE/DX = 0.0 ! ! A47 A(10,9,12) 108.1826 -DE/DX = 0.0 ! ! A48 A(11,9,12) 107.0917 -DE/DX = 0.0 ! ! A49 A(8,13,14) 112.2648 -DE/DX = 0.0 ! ! A50 A(8,13,15) 111.4761 -DE/DX = 0.0 ! ! A51 A(8,13,16) 110.2355 -DE/DX = 0.0 ! ! A52 A(14,13,15) 107.8921 -DE/DX = 0.0 ! ! A53 A(14,13,16) 107.1894 -DE/DX = 0.0 ! ! A54 A(15,13,16) 107.5694 -DE/DX = 0.0 ! ! A55 A(8,17,18) 112.306 -DE/DX = 0.0 ! ! A56 A(8,17,19) 110.4769 -DE/DX = 0.0 ! ! A57 A(8,17,20) 111.1945 -DE/DX = 0.0 ! ! A58 A(18,17,19) 107.266 -DE/DX = 0.0 ! ! A59 A(18,17,20) 107.7481 -DE/DX = 0.0 ! ! A60 A(19,17,20) 107.6426 -DE/DX = 0.0 ! ! A61 A(3,25,26) 114.769 -DE/DX = 0.0 ! ! A62 A(25,26,27) 112.8195 -DE/DX = 0.0 ! ! A63 A(25,26,28) 111.5365 -DE/DX = 0.0 ! ! A64 A(25,26,29) 106.9292 -DE/DX = 0.0 ! ! A65 A(27,26,28) 108.2057 -DE/DX = 0.0 ! ! A66 A(27,26,29) 108.4378 -DE/DX = 0.0 ! ! A67 A(28,26,29) 108.8026 -DE/DX = 0.0 ! ! A68 A(2,32,33) 111.1445 -DE/DX = 0.0 ! ! A69 A(2,32,34) 110.9083 -DE/DX = 0.0 ! ! A70 A(2,32,35) 110.7954 -DE/DX = 0.0 ! ! A71 A(33,32,34) 107.7301 -DE/DX = 0.0 ! ! A72 A(33,32,35) 107.8237 -DE/DX = 0.0 ! ! A73 A(34,32,35) 108.3071 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -52.2104 -DE/DX = 0.0 ! ! D2 D(6,1,2,31) 63.6924 -DE/DX = 0.0 ! ! D3 D(6,1,2,32) -177.5864 -DE/DX = 0.0 ! ! D4 D(36,1,2,3) 68.0747 -DE/DX = 0.0 ! ! D5 D(36,1,2,31) -176.0225 -DE/DX = 0.0 ! ! D6 D(36,1,2,32) -57.3013 -DE/DX = 0.0 ! ! D7 D(37,1,2,3) -177.9696 -DE/DX = 0.0 ! ! D8 D(37,1,2,31) -62.0669 -DE/DX = 0.0 ! ! D9 D(37,1,2,32) 56.6544 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 46.7589 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 158.8458 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -88.0388 -DE/DX = 0.0 ! ! D13 D(36,1,6,5) -73.2603 -DE/DX = 0.0 ! ! D14 D(36,1,6,7) 38.8266 -DE/DX = 0.0 ! ! D15 D(36,1,6,8) 151.942 -DE/DX = 0.0 ! ! D16 D(37,1,6,5) 171.5238 -DE/DX = 0.0 ! ! D17 D(37,1,6,7) -76.3893 -DE/DX = 0.0 ! ! D18 D(37,1,6,8) 36.7261 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 55.1728 -DE/DX = 0.0 ! ! D20 D(1,2,3,25) -66.9681 -DE/DX = 0.0 ! ! D21 D(1,2,3,30) 175.6324 -DE/DX = 0.0 ! ! D22 D(31,2,3,4) -62.9359 -DE/DX = 0.0 ! ! D23 D(31,2,3,25) 174.9232 -DE/DX = 0.0 ! ! D24 D(31,2,3,30) 57.5238 -DE/DX = 0.0 ! ! D25 D(32,2,3,4) -179.9088 -DE/DX = 0.0 ! ! D26 D(32,2,3,25) 57.9502 -DE/DX = 0.0 ! ! D27 D(32,2,3,30) -59.4492 -DE/DX = 0.0 ! ! D28 D(1,2,32,33) -177.9269 -DE/DX = 0.0 ! ! D29 D(1,2,32,34) -58.1063 -DE/DX = 0.0 ! ! D30 D(1,2,32,35) 62.2096 -DE/DX = 0.0 ! ! D31 D(3,2,32,33) 57.0639 -DE/DX = 0.0 ! ! D32 D(3,2,32,34) 176.8845 -DE/DX = 0.0 ! ! D33 D(3,2,32,35) -62.7996 -DE/DX = 0.0 ! ! D34 D(31,2,32,33) -58.4649 -DE/DX = 0.0 ! ! D35 D(31,2,32,34) 61.3557 -DE/DX = 0.0 ! ! D36 D(31,2,32,35) -178.3284 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) -56.8046 -DE/DX = 0.0 ! ! D38 D(2,3,4,23) 66.0917 -DE/DX = 0.0 ! ! D39 D(2,3,4,24) -178.4482 -DE/DX = 0.0 ! ! D40 D(25,3,4,5) 62.9822 -DE/DX = 0.0 ! ! D41 D(25,3,4,23) -174.1215 -DE/DX = 0.0 ! ! D42 D(25,3,4,24) -58.6614 -DE/DX = 0.0 ! ! D43 D(30,3,4,5) -176.7739 -DE/DX = 0.0 ! ! D44 D(30,3,4,23) -53.8776 -DE/DX = 0.0 ! ! D45 D(30,3,4,24) 61.5825 -DE/DX = 0.0 ! ! D46 D(2,3,25,26) -160.255 -DE/DX = 0.0 ! ! D47 D(4,3,25,26) 78.4 -DE/DX = 0.0 ! ! D48 D(30,3,25,26) -42.5744 -DE/DX = 0.0 ! ! D49 D(3,4,5,6) 54.9929 -DE/DX = 0.0 ! ! D50 D(3,4,5,21) -63.6954 -DE/DX = 0.0 ! ! D51 D(3,4,5,22) -178.3075 -DE/DX = 0.0 ! ! D52 D(23,4,5,6) -66.0935 -DE/DX = 0.0 ! ! D53 D(23,4,5,21) 175.2183 -DE/DX = 0.0 ! ! D54 D(23,4,5,22) 60.6062 -DE/DX = 0.0 ! ! D55 D(24,4,5,6) 176.9961 -DE/DX = 0.0 ! ! D56 D(24,4,5,21) 58.3078 -DE/DX = 0.0 ! ! D57 D(24,4,5,22) -56.3042 -DE/DX = 0.0 ! ! D58 D(4,5,6,1) -47.9459 -DE/DX = 0.0 ! ! D59 D(4,5,6,7) -160.5937 -DE/DX = 0.0 ! ! D60 D(4,5,6,8) 86.1058 -DE/DX = 0.0 ! ! D61 D(21,5,6,1) 70.7774 -DE/DX = 0.0 ! ! D62 D(21,5,6,7) -41.8704 -DE/DX = 0.0 ! ! D63 D(21,5,6,8) -155.1708 -DE/DX = 0.0 ! ! D64 D(22,5,6,1) -174.0497 -DE/DX = 0.0 ! ! D65 D(22,5,6,7) 73.3024 -DE/DX = 0.0 ! ! D66 D(22,5,6,8) -39.998 -DE/DX = 0.0 ! ! D67 D(1,6,8,9) 54.0404 -DE/DX = 0.0 ! ! D68 D(1,6,8,13) 176.5057 -DE/DX = 0.0 ! ! D69 D(1,6,8,17) -66.7241 -DE/DX = 0.0 ! ! D70 D(5,6,8,9) -76.8084 -DE/DX = 0.0 ! ! D71 D(5,6,8,13) 45.6569 -DE/DX = 0.0 ! ! D72 D(5,6,8,17) 162.4271 -DE/DX = 0.0 ! ! D73 D(7,6,8,9) 168.7817 -DE/DX = 0.0 ! ! D74 D(7,6,8,13) -68.753 -DE/DX = 0.0 ! ! D75 D(7,6,8,17) 48.0172 -DE/DX = 0.0 ! ! D76 D(6,8,9,10) 59.012 -DE/DX = 0.0 ! ! D77 D(6,8,9,11) 178.2113 -DE/DX = 0.0 ! ! D78 D(6,8,9,12) -62.9519 -DE/DX = 0.0 ! ! D79 D(13,8,9,10) -64.367 -DE/DX = 0.0 ! ! D80 D(13,8,9,11) 54.8322 -DE/DX = 0.0 ! ! D81 D(13,8,9,12) 173.669 -DE/DX = 0.0 ! ! D82 D(17,8,9,10) -179.9406 -DE/DX = 0.0 ! ! D83 D(17,8,9,11) -60.7414 -DE/DX = 0.0 ! ! D84 D(17,8,9,12) 58.0954 -DE/DX = 0.0 ! ! D85 D(6,8,13,14) -71.7169 -DE/DX = 0.0 ! ! D86 D(6,8,13,15) 49.4692 -DE/DX = 0.0 ! ! D87 D(6,8,13,16) 168.8591 -DE/DX = 0.0 ! ! D88 D(9,8,13,14) 54.7217 -DE/DX = 0.0 ! ! D89 D(9,8,13,15) 175.9078 -DE/DX = 0.0 ! ! D90 D(9,8,13,16) -64.7022 -DE/DX = 0.0 ! ! D91 D(17,8,13,14) 170.7521 -DE/DX = 0.0 ! ! D92 D(17,8,13,15) -68.0617 -DE/DX = 0.0 ! ! D93 D(17,8,13,16) 51.3282 -DE/DX = 0.0 ! ! D94 D(6,8,17,18) 62.1879 -DE/DX = 0.0 ! ! D95 D(6,8,17,19) -178.0993 -DE/DX = 0.0 ! ! D96 D(6,8,17,20) -58.6408 -DE/DX = 0.0 ! ! D97 D(9,8,17,18) -62.9713 -DE/DX = 0.0 ! ! D98 D(9,8,17,19) 56.7414 -DE/DX = 0.0 ! ! D99 D(9,8,17,20) 176.1999 -DE/DX = 0.0 ! ! D100 D(13,8,17,18) -179.2549 -DE/DX = 0.0 ! ! D101 D(13,8,17,19) -59.5422 -DE/DX = 0.0 ! ! D102 D(13,8,17,20) 59.9163 -DE/DX = 0.0 ! ! D103 D(3,25,26,27) -65.825 -DE/DX = 0.0 ! ! D104 D(3,25,26,28) 56.2111 -DE/DX = 0.0 ! ! D105 D(3,25,26,29) 175.048 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045389 0.010557 -0.040110 2 6 0 0.015917 -0.022716 1.504013 3 6 0 1.437377 0.017681 2.089637 4 6 0 2.200756 1.240489 1.557563 5 6 0 2.248499 1.243215 0.022175 6 6 0 0.870895 1.156767 -0.687871 7 1 0 1.101181 0.816935 -1.708618 8 6 0 0.096969 2.508278 -0.935006 9 6 0 -0.600109 3.099226 0.307715 10 1 0 0.103500 3.305640 1.120849 11 1 0 -1.082668 4.049957 0.047333 12 1 0 -1.382018 2.436235 0.692507 13 6 0 1.063619 3.572994 -1.498394 14 1 0 1.770944 3.932340 -0.743309 15 1 0 1.643172 3.182036 -2.344256 16 1 0 0.501556 4.444054 -1.856584 17 6 0 -0.985119 2.259927 -2.011868 18 1 0 -1.728417 1.521978 -1.691825 19 1 0 -1.523921 3.188694 -2.235755 20 1 0 -0.538600 1.900771 -2.947407 21 1 0 2.818762 0.356114 -0.281001 22 1 0 2.821676 2.105297 -0.332269 23 1 0 1.717156 2.145481 1.945951 24 1 0 3.223447 1.250317 1.956244 25 8 0 2.088893 -1.206638 1.736246 26 6 0 3.207604 -1.532057 2.532100 27 1 0 4.039552 -0.822091 2.409655 28 1 0 2.944908 -1.573549 3.601723 29 1 0 3.547736 -2.521741 2.213973 30 1 0 1.368859 0.071842 3.190353 31 1 0 -0.478068 0.885058 1.872769 32 6 0 -0.779380 -1.230882 2.014917 33 1 0 -0.832001 -1.235331 3.110943 34 1 0 -1.806540 -1.213825 1.631338 35 1 0 -0.309774 -2.167134 1.698345 36 1 0 0.478958 -0.940606 -0.375053 37 1 0 -0.985888 0.016969 -0.412426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544763 0.000000 3 C 2.544309 1.537900 0.000000 4 C 2.951424 2.524297 1.536590 0.000000 5 C 2.525276 2.963588 2.536583 1.536133 0.000000 6 C 1.553980 2.631829 3.054991 2.611037 1.552234 7 H 2.132807 3.493396 3.895970 3.472234 2.119834 8 C 2.653697 3.515865 4.141042 3.499444 2.673137 9 C 3.174512 3.399579 4.101526 3.586345 3.411874 10 H 3.494106 3.351483 3.678104 2.975575 3.172019 11 H 4.194868 4.462675 5.175025 4.577639 4.356043 12 H 2.908287 2.942652 3.968673 3.874842 3.879858 13 C 3.981751 4.800131 5.064969 4.009057 3.023895 14 H 4.341936 4.875761 4.843698 3.567186 2.836444 15 H 4.233235 5.265697 5.451137 4.393711 3.118564 16 H 4.812854 5.610837 6.003433 4.980614 4.102063 17 C 3.163770 4.309751 5.264836 4.891819 3.953140 18 H 2.856386 3.955017 5.156027 5.106482 4.339512 19 H 4.169430 5.164312 6.126470 5.661977 4.807733 20 H 3.516579 4.880823 5.729077 5.313643 4.125375 21 H 2.805180 3.344507 2.764541 2.131752 1.097298 22 H 3.490138 3.971480 3.484258 2.169078 1.094234 23 H 3.361123 2.791165 2.150919 1.097143 2.190279 24 H 3.952530 3.480428 2.174220 1.097698 2.165918 25 O 2.968655 2.398507 1.431193 2.456190 2.994210 26 C 4.358386 3.677219 2.393985 3.106522 3.862867 27 H 4.758991 4.201051 2.752988 2.891621 3.629521 28 H 4.917270 3.922302 2.662905 3.556847 4.607853 29 H 4.874408 4.384394 3.304200 4.049642 4.546085 30 H 3.491593 2.164055 1.104175 2.173428 3.490449 31 H 2.167456 1.097294 2.113837 2.720622 3.314687 32 C 2.538612 1.534009 2.545290 3.898468 4.388648 33 H 3.500170 2.184405 2.786249 4.211923 5.017287 34 H 2.778937 2.180894 3.499949 4.699736 5.006974 35 H 2.809040 2.177698 2.824723 4.234911 4.580916 36 H 1.097670 2.141920 2.812753 3.384785 2.838687 37 H 1.096445 2.162851 3.483178 3.941136 3.486232 6 7 8 9 10 6 C 0.000000 7 H 1.100201 0.000000 8 C 1.576902 2.113660 0.000000 9 C 2.632147 3.488387 1.542561 0.000000 10 H 2.911704 3.898064 2.205078 1.094925 0.000000 11 H 3.567560 4.278434 2.175617 1.097520 1.764494 12 H 2.935660 3.814946 2.200316 1.094990 1.773727 13 C 2.555825 2.764320 1.544486 2.500896 2.802452 14 H 2.918384 3.329587 2.206103 2.724083 2.578412 15 H 2.727954 2.508284 2.197880 3.474495 3.793786 16 H 3.508356 3.679325 2.181795 2.776044 3.212404 17 C 2.532729 2.554767 1.546682 2.496622 3.477430 18 H 2.810289 2.916161 2.208529 2.785489 3.801119 19 H 3.501402 3.576909 2.186825 2.707522 3.732153 20 H 2.765089 2.323398 2.196081 3.469279 4.351626 21 H 2.144941 2.280468 3.530961 4.422661 4.247062 22 H 2.198115 2.552316 2.819523 3.620234 3.307696 23 H 2.937811 3.937046 3.325137 2.993855 2.151894 24 H 3.540423 4.257118 4.440344 4.555842 3.828355 25 O 3.597992 4.115521 4.990385 5.273699 4.968012 26 C 4.801895 5.285686 6.166131 6.394948 5.918649 27 H 4.852930 5.317951 6.149965 6.428168 5.847366 28 H 5.491518 6.108475 6.734535 6.726995 6.167237 29 H 5.396072 5.702553 6.864761 7.241112 6.856825 30 H 4.057789 4.962533 4.957066 4.620767 4.042453 31 H 2.906959 3.914717 3.293799 2.714190 2.600543 32 C 3.966023 4.647019 4.842659 4.657952 4.707321 33 H 4.801352 5.583652 5.589928 5.167229 5.045400 34 H 4.262288 4.871770 4.905458 4.670103 4.932993 35 H 4.258677 4.743719 5.381399 5.454603 5.518655 36 H 2.156489 2.292272 3.514863 4.236839 4.517665 37 H 2.196054 2.583780 2.766277 3.188689 3.788543 11 12 13 14 15 11 H 0.000000 12 H 1.763508 0.000000 13 C 2.687622 3.474681 0.000000 14 H 2.963453 3.773734 1.095259 0.000000 15 H 3.728698 4.350853 1.097366 1.772656 0.000000 16 H 2.507983 3.751940 1.096796 1.764251 1.770255 17 C 2.730207 2.739025 2.486991 3.464403 2.805116 18 H 3.135657 2.576994 3.469805 4.353740 3.814324 19 H 2.479712 3.026722 2.717858 3.692769 3.168958 20 H 3.726054 3.774526 2.731862 3.784086 2.601069 21 H 5.382698 4.787606 3.861462 3.755135 3.691188 22 H 4.378322 4.339439 2.569971 2.147342 2.568332 23 H 3.882112 3.355673 3.785290 3.229223 4.414271 24 H 5.479466 4.920746 4.689799 4.073156 4.972233 25 O 6.367340 5.138787 5.861652 5.714751 6.009128 26 C 7.465881 6.340038 6.848584 6.530844 6.960529 27 H 7.453493 6.554289 6.591343 6.139412 6.661481 28 H 7.776816 6.577552 7.485809 7.111420 7.724296 29 H 8.325994 7.155338 7.556342 7.318310 7.545719 30 H 5.631515 4.404193 5.859657 5.526193 6.354561 31 H 3.703288 2.148556 4.578924 4.603026 5.249673 32 C 5.643637 3.944577 6.230347 6.385203 6.659203 33 H 6.114149 4.430774 6.925270 6.952368 7.443038 34 H 5.544409 3.792698 6.398959 6.702265 6.857802 35 H 6.478845 4.832435 6.712259 6.891636 6.983569 36 H 5.246219 4.000747 4.687890 5.054745 4.714799 37 H 4.060264 2.688986 4.245600 4.799972 4.545500 16 17 18 19 20 16 H 0.000000 17 C 2.646644 0.000000 18 H 3.679464 1.095212 0.000000 19 H 2.412935 1.096833 1.765112 0.000000 20 H 2.956367 1.097089 1.770772 1.770890 0.000000 21 H 4.956124 4.592376 4.901684 5.541072 4.557145 22 H 3.629915 4.163730 4.784559 4.866336 4.262890 23 H 4.606560 4.793716 5.049173 5.392545 5.393817 24 H 5.669771 5.871733 6.156555 6.623267 6.214650 25 O 6.881743 5.959444 5.811099 6.938888 6.204540 26 C 7.892854 7.252980 7.178647 8.210071 7.472841 27 H 7.645293 7.368583 7.455620 8.283627 7.554573 28 H 8.483786 7.851945 7.709986 8.759311 8.191265 29 H 8.623859 7.827442 7.710039 8.839166 7.930737 30 H 6.733500 6.114902 5.960845 6.893881 6.682475 31 H 5.247303 4.151839 3.830844 4.824989 4.926401 32 C 6.988148 5.333205 4.713687 6.176990 5.872809 33 H 7.662253 6.203505 5.610071 6.974090 6.828238 34 H 7.035944 5.100455 4.305129 5.866554 5.680958 35 H 7.550072 5.815552 5.207240 6.755457 6.179258 36 H 5.584802 3.881507 3.559594 4.952258 3.965583 37 H 4.888473 2.754828 2.110276 3.697817 3.189813 21 22 23 24 25 21 H 0.000000 22 H 1.749936 0.000000 23 H 3.061810 2.532166 0.000000 24 H 2.443079 2.475823 1.752237 0.000000 25 O 2.654089 3.972988 3.379180 2.715187 0.000000 26 C 3.410267 4.645847 4.011145 2.841385 1.410956 27 H 3.180900 4.191774 3.796713 2.272991 2.099149 28 H 4.337632 5.387521 4.252074 3.280153 2.085039 29 H 3.877931 5.331040 5.020539 3.794735 2.021371 30 H 3.772708 4.319083 2.443322 2.520183 2.065765 31 H 3.973361 4.152046 2.532397 3.720430 3.314079 32 C 4.553726 5.441229 4.199675 4.709821 2.881880 33 H 5.231258 6.030329 4.391504 4.894736 3.228349 34 H 5.245490 6.024343 4.878560 5.610555 3.896852 35 H 4.480215 5.673010 4.771625 4.922310 2.584104 36 H 2.676754 3.842875 4.055136 4.215129 2.668380 37 H 3.821996 4.343395 4.171205 4.985002 3.945666 26 27 28 29 30 26 C 0.000000 27 H 1.100537 0.000000 28 H 1.102190 1.784366 0.000000 29 H 1.093786 1.780164 1.785586 0.000000 30 H 2.527206 2.922534 2.315268 3.525265 0.000000 31 H 4.456607 4.859167 4.555304 5.284865 2.410081 32 C 4.031653 4.852322 4.062719 4.519941 2.773746 33 H 4.091640 4.939090 3.823650 4.652042 2.561014 34 H 5.104340 5.910670 5.156362 5.542416 3.763858 35 H 3.670207 4.607791 3.816823 3.907940 3.171263 36 H 4.030740 4.521778 4.721893 4.315141 3.811705 37 H 5.353045 5.824363 5.839031 5.822092 4.304400 31 32 33 34 35 31 H 0.000000 32 C 2.142007 0.000000 33 H 2.480805 1.097298 0.000000 34 H 2.495683 1.096577 1.771841 0.000000 35 H 3.061800 1.094219 1.770992 1.775837 0.000000 36 H 3.049861 2.716547 3.735994 3.053482 2.534847 37 H 2.496713 2.737110 3.742468 2.522954 3.111718 36 37 36 H 0.000000 37 H 1.750462 0.000000 Stoichiometry C12H24O Framework group C1[X(C12H24O)] Deg. of freedom 105 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 0.025878 0.998740 -0.811379 2 6 0 -0.949523 1.179143 0.372826 3 6 0 -1.779766 -0.093494 0.609952 4 6 0 -0.856375 -1.305608 0.808038 5 6 0 0.085833 -1.490582 -0.391018 6 6 0 0.946118 -0.252415 -0.760183 7 1 0 1.264167 -0.430053 -1.798322 8 6 0 2.315924 -0.069296 -0.000763 9 6 0 2.197592 0.464633 1.441600 10 1 0 1.591159 -0.187702 2.078435 11 1 0 3.193639 0.528513 1.898066 12 1 0 1.764708 1.469972 1.471720 13 6 0 3.077466 -1.412285 0.042501 14 1 0 2.613085 -2.130825 0.726344 15 1 0 3.129419 -1.876847 -0.950321 16 1 0 4.106247 -1.254052 0.388236 17 6 0 3.188750 0.923789 -0.803372 18 1 0 2.730286 1.915800 -0.875574 19 1 0 4.166192 1.051118 -0.322294 20 1 0 3.365070 0.561779 -1.823894 21 1 0 -0.544864 -1.710617 -1.261575 22 1 0 0.711792 -2.375511 -0.241277 23 1 0 -0.296340 -1.164451 1.740860 24 1 0 -1.453066 -2.216060 0.949382 25 8 0 -2.643682 -0.266270 -0.517927 26 6 0 -3.756158 -1.103051 -0.287730 27 1 0 -3.471231 -2.148285 -0.094123 28 1 0 -4.360619 -0.747728 0.562679 29 1 0 -4.369510 -1.073667 -1.192884 30 1 0 -2.404003 0.049641 1.509421 31 1 0 -0.371698 1.327043 1.293857 32 6 0 -1.838377 2.413258 0.172614 33 1 0 -2.506282 2.563338 1.030193 34 1 0 -1.230707 3.319100 0.060064 35 1 0 -2.460215 2.303301 -0.720998 36 1 0 -0.582446 0.925946 -1.722160 37 1 0 0.620499 1.913406 -0.920934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572385 0.4979333 0.4292800 ********************************************************************** 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13991 -10.22445 -10.22298 -10.19161 -10.17823 Alpha occ. eigenvalues -- -10.17761 -10.17363 -10.16939 -10.16755 -10.16749 Alpha occ. eigenvalues -- -10.16659 -10.16578 -10.16267 -1.02227 -0.83045 Alpha occ. eigenvalues -- -0.79637 -0.75188 -0.72616 -0.68426 -0.67913 Alpha occ. eigenvalues -- -0.67426 -0.65264 -0.60399 -0.58493 -0.54481 Alpha occ. eigenvalues -- -0.51146 -0.48502 -0.46651 -0.46295 -0.45233 Alpha occ. eigenvalues -- -0.43628 -0.43300 -0.42102 -0.40788 -0.40353 Alpha occ. eigenvalues -- -0.40174 -0.38383 -0.38103 -0.37651 -0.36372 Alpha occ. eigenvalues -- -0.36198 -0.35401 -0.34455 -0.34362 -0.32920 Alpha occ. eigenvalues -- -0.32117 -0.31655 -0.30724 -0.28935 -0.28640 Alpha occ. eigenvalues -- -0.27720 -0.24466 Alpha virt. eigenvalues -- 0.06699 0.09767 0.10054 0.11306 0.12554 Alpha virt. eigenvalues -- 0.13083 0.13792 0.14198 0.14636 0.14898 Alpha virt. eigenvalues -- 0.15831 0.16241 0.16785 0.17182 0.18130 Alpha virt. eigenvalues -- 0.18399 0.19537 0.19858 0.20202 0.20614 Alpha virt. eigenvalues -- 0.20857 0.21378 0.21936 0.22770 0.23494 Alpha virt. eigenvalues -- 0.23747 0.24091 0.24961 0.26429 0.27008 Alpha virt. eigenvalues -- 0.28183 0.28921 0.29189 0.29596 0.31139 Alpha virt. eigenvalues -- 0.32051 0.32710 0.48756 0.49382 0.50335 Alpha virt. eigenvalues -- 0.51731 0.53125 0.53913 0.54641 0.55275 Alpha virt. eigenvalues -- 0.57634 0.57886 0.59102 0.60506 0.61565 Alpha virt. eigenvalues -- 0.63374 0.63947 0.65370 0.67508 0.68259 Alpha virt. eigenvalues -- 0.69427 0.71338 0.72134 0.73209 0.74063 Alpha virt. eigenvalues -- 0.74885 0.76803 0.78468 0.81027 0.82276 Alpha virt. eigenvalues -- 0.84129 0.84592 0.85156 0.86121 0.86366 Alpha virt. eigenvalues -- 0.86687 0.88552 0.88973 0.89633 0.89733 Alpha virt. eigenvalues -- 0.91151 0.91842 0.92114 0.92961 0.93227 Alpha virt. eigenvalues -- 0.93451 0.94283 0.94964 0.95608 0.96815 Alpha virt. eigenvalues -- 0.97492 0.98094 0.99410 1.00088 1.00424 Alpha virt. eigenvalues -- 1.01102 1.03979 1.04656 1.05124 1.06381 Alpha virt. eigenvalues -- 1.10748 1.13091 1.13517 1.17030 1.20663 Alpha virt. eigenvalues -- 1.23579 1.27635 1.32153 1.34994 1.37557 Alpha virt. eigenvalues -- 1.38795 1.41967 1.46876 1.47116 1.51911 Alpha virt. eigenvalues -- 1.53085 1.56824 1.59673 1.61317 1.63133 Alpha virt. eigenvalues -- 1.67862 1.68824 1.73391 1.74840 1.75487 Alpha virt. eigenvalues -- 1.77874 1.78305 1.79557 1.81739 1.84406 Alpha virt. eigenvalues -- 1.86787 1.87150 1.88956 1.90056 1.92596 Alpha virt. eigenvalues -- 1.94056 1.94495 1.98212 2.00767 2.01294 Alpha virt. eigenvalues -- 2.05448 2.06692 2.07872 2.09495 2.09890 Alpha virt. eigenvalues -- 2.11310 2.12315 2.12849 2.15137 2.17060 Alpha virt. eigenvalues -- 2.20035 2.20402 2.23879 2.24362 2.25577 Alpha virt. eigenvalues -- 2.26951 2.27326 2.28132 2.29054 2.30919 Alpha virt. eigenvalues -- 2.31697 2.33005 2.38023 2.39581 2.41714 Alpha virt. eigenvalues -- 2.42718 2.46743 2.49710 2.52898 2.54863 Alpha virt. eigenvalues -- 2.56692 2.59868 2.64903 2.68401 2.70946 Alpha virt. eigenvalues -- 2.73456 2.76462 2.78094 2.79763 2.83472 Alpha virt. eigenvalues -- 2.87266 2.87838 2.98908 3.96045 4.12483 Alpha virt. eigenvalues -- 4.20598 4.26449 4.26870 4.32155 4.32282 Alpha virt. eigenvalues -- 4.35804 4.41807 4.60960 4.63915 4.66841 Alpha virt. eigenvalues -- 4.78566 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.098228 0.373200 -0.033150 -0.023915 -0.044894 0.358400 2 C 0.373200 4.960075 0.387962 -0.045914 -0.022865 -0.021868 3 C -0.033150 0.387962 4.805010 0.361444 -0.033145 -0.011122 4 C -0.023915 -0.045914 0.361444 5.142150 0.359523 -0.032104 5 C -0.044894 -0.022865 -0.033145 0.359523 5.068658 0.374101 6 C 0.358400 -0.021868 -0.011122 -0.032104 0.374101 4.956209 7 H -0.041091 0.004575 0.000357 0.005401 -0.043944 0.358047 8 C -0.034316 -0.003920 -0.000556 -0.001608 -0.038202 0.394998 9 C -0.005062 -0.001536 0.000110 -0.001100 -0.002573 -0.050856 10 H -0.000080 -0.000616 -0.000213 -0.001027 0.001537 -0.004349 11 H -0.000063 0.000142 -0.000006 0.000037 -0.000105 0.005123 12 H 0.002742 -0.002604 0.000082 0.000046 0.000057 -0.005105 13 C 0.004527 -0.000031 0.000024 -0.000584 -0.007723 -0.049654 14 H -0.000070 -0.000002 -0.000006 0.000179 -0.000080 -0.005149 15 H 0.000039 0.000003 -0.000002 0.000131 -0.001040 -0.004930 16 H -0.000117 0.000000 0.000000 -0.000013 0.000392 0.004796 17 C -0.006882 -0.000057 -0.000012 -0.000064 0.004474 -0.049259 18 H 0.000698 0.000081 0.000001 -0.000002 -0.000014 -0.005380 19 H 0.000114 -0.000004 0.000000 0.000002 -0.000136 0.004875 20 H 0.000027 0.000019 0.000000 0.000002 0.000056 -0.006390 21 H -0.000631 -0.001032 -0.008514 -0.042938 0.367580 -0.032266 22 H 0.005055 0.000272 0.004451 -0.035375 0.364128 -0.034861 23 H 0.000475 -0.002123 -0.030510 0.350608 -0.037885 -0.004081 24 H 0.000107 0.004837 -0.030765 0.359943 -0.034201 0.004229 25 O -0.002043 -0.054595 0.219679 -0.050119 -0.002390 -0.002456 26 C 0.000013 0.005878 -0.035367 -0.004613 -0.000213 0.000034 27 H -0.000049 -0.000345 -0.004767 0.004379 0.000551 0.000021 28 H 0.000038 0.000335 -0.011443 -0.001514 0.000080 -0.000011 29 H 0.000012 -0.000220 0.005598 -0.000081 -0.000020 0.000004 30 H 0.006428 -0.044173 0.358054 -0.061476 0.005814 -0.000293 31 H -0.048187 0.366186 -0.045137 -0.000220 -0.000193 -0.001497 32 C -0.048598 0.362145 -0.039864 0.005657 0.000272 0.003636 33 H 0.004768 -0.029289 -0.003043 -0.000037 0.000002 -0.000134 34 H -0.004227 -0.030100 0.004710 -0.000116 -0.000003 0.000038 35 H -0.005125 -0.032180 -0.009185 0.000288 -0.000002 0.000023 36 H 0.366432 -0.040646 -0.010004 -0.000058 -0.001242 -0.029292 37 H 0.362185 -0.036933 0.005028 0.000024 0.005157 -0.038041 7 8 9 10 11 12 1 C -0.041091 -0.034316 -0.005062 -0.000080 -0.000063 0.002742 2 C 0.004575 -0.003920 -0.001536 -0.000616 0.000142 -0.002604 3 C 0.000357 -0.000556 0.000110 -0.000213 -0.000006 0.000082 4 C 0.005401 -0.001608 -0.001100 -0.001027 0.000037 0.000046 5 C -0.043944 -0.038202 -0.002573 0.001537 -0.000105 0.000057 6 C 0.358047 0.394998 -0.050856 -0.004349 0.005123 -0.005105 7 H 0.663170 -0.043260 0.006901 -0.000074 -0.000185 -0.000025 8 C -0.043260 4.744759 0.379439 -0.028272 -0.028310 -0.027637 9 C 0.006901 0.379439 5.175817 0.365218 0.361133 0.366976 10 H -0.000074 -0.028272 0.365218 0.577505 -0.030908 -0.032980 11 H -0.000185 -0.028310 0.361133 -0.030908 0.593563 -0.031173 12 H -0.000025 -0.027637 0.366976 -0.032980 -0.031173 0.575866 13 C -0.006309 0.378130 -0.065691 -0.004472 -0.006430 0.005821 14 H -0.000104 -0.026975 -0.005123 0.003885 -0.000176 -0.000001 15 H 0.005398 -0.029236 0.006010 -0.000056 -0.000017 -0.000193 16 H -0.000163 -0.028039 -0.004439 -0.000161 0.004385 -0.000097 17 C -0.010792 0.382079 -0.065797 0.005859 -0.006266 -0.005148 18 H -0.000112 -0.028539 -0.004614 -0.000046 -0.000207 0.003759 19 H 0.000089 -0.028734 -0.004839 -0.000029 0.004652 -0.000133 20 H 0.007213 -0.029351 0.006003 -0.000198 -0.000047 -0.000013 21 H 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-0.000389 -0.006406 -0.000630 0.000088 -0.000087 0.000876 13 14 15 16 17 18 1 C 0.004527 -0.000070 0.000039 -0.000117 -0.006882 0.000698 2 C -0.000031 -0.000002 0.000003 0.000000 -0.000057 0.000081 3 C 0.000024 -0.000006 -0.000002 0.000000 -0.000012 0.000001 4 C -0.000584 0.000179 0.000131 -0.000013 -0.000064 -0.000002 5 C -0.007723 -0.000080 -0.001040 0.000392 0.004474 -0.000014 6 C -0.049654 -0.005149 -0.004930 0.004796 -0.049259 -0.005380 7 H -0.006309 -0.000104 0.005398 -0.000163 -0.010792 -0.000112 8 C 0.378130 -0.026975 -0.029236 -0.028039 0.382079 -0.028539 9 C -0.065691 -0.005123 0.006010 -0.004439 -0.065797 -0.004614 10 H -0.004472 0.003885 -0.000056 -0.000161 0.005859 -0.000046 11 H -0.006430 -0.000176 -0.000017 0.004385 -0.006266 -0.000207 12 H 0.005821 -0.000001 -0.000193 -0.000097 -0.005148 0.003759 13 C 5.172765 0.366178 0.364827 0.362953 -0.063049 0.005947 14 H 0.366178 0.581272 -0.032224 -0.031498 0.005822 -0.000198 15 H 0.364827 -0.032224 0.584186 -0.030627 -0.004269 -0.000083 16 H 0.362953 -0.031498 -0.030627 0.589564 -0.007148 0.000031 17 C -0.063049 0.005822 -0.004269 -0.007148 5.175606 0.364846 18 H 0.005947 -0.000198 -0.000083 0.000031 0.364846 0.576141 19 H -0.006291 -0.000028 -0.000084 0.005080 0.363180 -0.030406 20 H -0.005000 -0.000035 0.003649 -0.000067 0.365297 -0.030939 21 H 0.000107 -0.000005 -0.000100 -0.000003 -0.000159 -0.000002 22 H 0.005140 0.002491 0.001026 -0.000109 0.000181 -0.000002 23 H 0.000029 0.000265 -0.000004 -0.000010 -0.000021 0.000000 24 H -0.000007 0.000001 -0.000001 0.000000 0.000002 0.000000 25 O -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 26 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 27 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 28 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 30 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 31 H -0.000044 -0.000002 -0.000001 0.000002 0.000100 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0.000083 0.001482 27 H 0.000000 -0.000000 -0.000628 -0.000023 -0.000459 0.003433 28 H -0.000000 0.000000 0.000083 0.000001 0.000062 0.000044 29 H -0.000000 -0.000000 -0.000021 -0.000000 0.000005 -0.000093 30 H -0.000000 0.000000 0.000345 -0.000130 0.000182 -0.003549 31 H -0.000001 -0.000004 0.000090 -0.000030 0.001920 -0.000038 32 C -0.000000 -0.000000 -0.000058 0.000006 -0.000112 -0.000160 33 H 0.000000 0.000000 0.000001 -0.000000 -0.000004 -0.000002 34 H 0.000000 0.000000 -0.000001 -0.000000 -0.000006 0.000003 35 H 0.000000 -0.000000 -0.000009 0.000000 -0.000012 0.000000 36 H 0.000003 -0.000052 0.002650 -0.000112 0.000055 -0.000033 37 H -0.000213 0.000128 -0.000105 -0.000151 -0.000030 0.000014 25 26 27 28 29 30 1 C -0.002043 0.000013 -0.000049 0.000038 0.000012 0.006428 2 C -0.054595 0.005878 -0.000345 0.000335 -0.000220 -0.044173 3 C 0.219679 -0.035367 -0.004767 -0.011443 0.005598 0.358054 4 C -0.050119 -0.004613 0.004379 -0.001514 -0.000081 -0.061476 5 C -0.002390 -0.000213 0.000551 0.000080 -0.000020 0.005814 6 C -0.002456 0.000034 0.000021 -0.000011 0.000004 -0.000293 7 H -0.000067 0.000002 0.000000 -0.000000 -0.000000 0.000012 8 C -0.000002 0.000000 -0.000000 -0.000000 0.000000 -0.000017 9 C -0.000002 0.000000 0.000000 0.000000 -0.000000 0.000011 10 H 0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.000008 11 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 12 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 13 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 14 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 15 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 16 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 17 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 18 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 19 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 20 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 21 H 0.010700 0.000488 -0.000628 0.000083 -0.000021 0.000345 22 H 0.000147 -0.000038 -0.000023 0.000001 -0.000000 -0.000130 23 H 0.003410 0.000083 -0.000459 0.000062 0.000005 0.000182 24 H -0.003091 0.001482 0.003433 0.000044 -0.000093 -0.003549 25 O 8.234065 0.258687 -0.039601 -0.037731 -0.034427 -0.041597 26 C 0.258687 4.872911 0.358962 0.359958 0.385228 -0.009418 27 H -0.039601 0.358962 0.638315 -0.052707 -0.036900 -0.001797 28 H -0.037731 0.359958 -0.052707 0.632081 -0.032558 0.015424 29 H -0.034427 0.385228 -0.036900 -0.032558 0.558142 -0.000009 30 H -0.041597 -0.009418 -0.001797 0.015424 -0.000009 0.680545 31 H 0.003362 -0.000206 0.000014 -0.000010 0.000005 -0.002913 32 C -0.001522 0.000218 0.000034 -0.000218 -0.000002 -0.007319 33 H -0.000446 -0.000060 -0.000001 0.000098 0.000002 0.005312 34 H 0.000222 0.000001 0.000000 -0.000003 -0.000001 -0.000097 35 H 0.010276 -0.000377 0.000039 -0.000023 0.000004 -0.000067 36 H 0.007470 -0.000244 0.000020 0.000011 -0.000002 0.000156 37 H 0.000072 0.000002 -0.000000 0.000001 -0.000000 -0.000124 31 32 33 34 35 36 1 C -0.048187 -0.048598 0.004768 -0.004227 -0.005125 0.366432 2 C 0.366186 0.362145 -0.029289 -0.030100 -0.032180 -0.040646 3 C -0.045137 -0.039864 -0.003043 0.004710 -0.009185 -0.010004 4 C -0.000220 0.005657 -0.000037 -0.000116 0.000288 -0.000058 5 C -0.000193 0.000272 0.000002 -0.000003 -0.000002 -0.001242 6 C -0.001497 0.003636 -0.000134 0.000038 0.000023 -0.029292 7 H -0.000107 -0.000154 0.000003 -0.000001 -0.000004 -0.008373 8 C 0.000640 0.000062 -0.000001 -0.000003 -0.000002 0.004203 9 C 0.001632 -0.000052 0.000003 0.000007 -0.000001 0.000030 10 H 0.000599 0.000022 -0.000000 -0.000000 -0.000000 -0.000017 11 H 0.000106 -0.000002 0.000000 -0.000000 0.000000 0.000004 12 H 0.003549 0.000114 -0.000008 0.000072 -0.000004 -0.000060 13 C -0.000044 0.000001 -0.000000 0.000000 -0.000000 -0.000146 14 H -0.000002 -0.000000 0.000000 -0.000000 -0.000000 -0.000001 15 H -0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000006 16 H 0.000002 -0.000000 0.000000 -0.000000 0.000000 0.000003 17 C 0.000100 -0.000002 0.000000 -0.000004 0.000000 0.000159 18 H -0.000045 -0.000002 -0.000000 -0.000008 -0.000000 -0.000200 19 H -0.000001 -0.000000 0.000000 0.000000 0.000000 0.000003 20 H -0.000004 -0.000000 0.000000 0.000000 -0.000000 -0.000052 21 H 0.000090 -0.000058 0.000001 -0.000001 -0.000009 0.002650 22 H -0.000030 0.000006 -0.000000 -0.000000 0.000000 -0.000112 23 H 0.001920 -0.000112 -0.000004 -0.000006 -0.000012 0.000055 24 H -0.000038 -0.000160 -0.000002 0.000003 0.000000 -0.000033 25 O 0.003362 -0.001522 -0.000446 0.000222 0.010276 0.007470 26 C -0.000206 0.000218 -0.000060 0.000001 -0.000377 -0.000244 27 H 0.000014 0.000034 -0.000001 0.000000 0.000039 0.000020 28 H -0.000010 -0.000218 0.000098 -0.000003 -0.000023 0.000011 29 H 0.000005 -0.000002 0.000002 -0.000001 0.000004 -0.000002 30 H -0.002913 -0.007319 0.005312 -0.000097 -0.000067 0.000156 31 H 0.637727 -0.040797 -0.003139 -0.003606 0.005516 0.006436 32 C -0.040797 5.116537 0.364563 0.367069 0.375212 -0.005191 33 H -0.003139 0.364563 0.591291 -0.031563 -0.029549 0.000004 34 H -0.003606 0.367069 -0.031563 0.589452 -0.030569 -0.000311 35 H 0.005516 0.375212 -0.029549 -0.030569 0.550203 0.005518 36 H 0.006436 -0.005191 0.000004 -0.000311 0.005518 0.593105 37 H -0.005468 -0.003183 -0.000055 0.004683 -0.000419 -0.036827 37 1 C 0.362185 2 C -0.036933 3 C 0.005028 4 C 0.000024 5 C 0.005157 6 C -0.038041 7 H -0.000389 8 C -0.006406 9 C -0.000630 10 H 0.000088 11 H -0.000087 12 H 0.000876 13 C 0.000149 14 H 0.000001 15 H -0.000001 16 H -0.000005 17 C 0.001093 18 H 0.006385 19 H -0.000213 20 H 0.000128 21 H -0.000105 22 H -0.000151 23 H -0.000030 24 H 0.000014 25 O 0.000072 26 C 0.000002 27 H -0.000000 28 H 0.000001 29 H -0.000000 30 H -0.000124 31 H -0.005468 32 C -0.003183 33 H -0.000055 34 H 0.004683 35 H -0.000419 36 H -0.036827 37 H 0.616565 Mulliken charges: 1 1 C -0.284993 2 C -0.094657 3 C 0.154300 4 C -0.286936 5 C -0.281510 6 C -0.075438 7 H 0.113410 8 C 0.102659 9 C -0.455420 10 H 0.142191 11 H 0.134804 12 H 0.145364 13 C -0.451162 14 H 0.141582 15 H 0.137603 16 H 0.135291 17 C -0.449770 18 H 0.142912 19 H 0.135485 20 H 0.137301 21 H 0.143866 22 H 0.131579 23 H 0.133560 24 H 0.129132 25 O -0.478001 26 C -0.193409 27 H 0.131508 28 H 0.128000 29 H 0.155334 30 H 0.100702 31 H 0.123761 32 C -0.448311 33 H 0.131284 34 H 0.134361 35 H 0.160449 36 H 0.146553 37 H 0.126616 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011824 2 C 0.029104 3 C 0.255003 4 C -0.024244 5 C -0.006065 6 C 0.037971 8 C 0.102659 9 C -0.033061 13 C -0.036686 17 C -0.034071 25 O -0.478001 26 C 0.221432 32 C -0.022217 Electronic spatial extent (au): = 2944.6610 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2425 Y= -0.6341 Z= 0.7711 Tot= 1.0273 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.9794 YY= -84.3567 ZZ= -84.7175 XY= 2.8718 XZ= -1.4015 YZ= 0.2534 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7051 YY= -0.6721 ZZ= -1.0330 XY= 2.8718 XZ= -1.4015 YZ= 0.2534 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -33.9702 YYY= -3.3279 ZZZ= -4.4207 XYY= -7.5939 XXY= -11.1002 XXZ= 1.9375 XZZ= -5.6908 YZZ= -1.6604 YYZ= -0.9988 XYZ= -0.5259 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2570.7679 YYYY= -914.7202 ZZZZ= -426.8263 XXXY= 48.9310 XXXZ= 24.6271 YYYX= 19.1342 YYYZ= -0.5361 ZZZX= 4.8943 ZZZY= 2.6498 XXYY= -599.7377 XXZZ= -511.1682 YYZZ= -225.1545 XXYZ= 9.7177 YYXZ= 3.9682 ZZXY= -1.9589 N-N= 9.178242670773D+02 E-N=-3.102969778766D+03 KE= 5.415911384607D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-31G(d)\C12H24O1\BESSELMAN\11-Oct-20 20\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C12H24O A isomer 2 \\0,1\C,0.0453886805,0.0105568403,-0.0401101426\C,0.0159167398,-0.0227 156974,1.5040132464\C,1.4373769769,0.0176810893,2.0896373643\C,2.20075 58077,1.2404891226,1.557563402\C,2.2484993111,1.2432147553,0.022174515 5\C,0.8708953671,1.1567667203,-0.6878713594\H,1.101181385,0.8169353899 ,-1.7086184782\C,0.0969694139,2.5082776275,-0.9350056732\C,-0.60010943 52,3.0992260725,0.3077151157\H,0.1035003681,3.3056399746,1.1208488274\ H,-1.0826678028,4.0499572853,0.0473330591\H,-1.3820179715,2.436235052, 0.6925069549\C,1.0636188379,3.5729938649,-1.4983942682\H,1.7709442869, 3.9323396836,-0.7433093523\H,1.6431719185,3.1820356226,-2.344255523\H, 0.5015556502,4.4440541294,-1.8565841801\C,-0.9851186926,2.2599270208,- 2.0118678868\H,-1.7284171038,1.5219777771,-1.691824659\H,-1.5239214688 ,3.1886938589,-2.2357550092\H,-0.5386001525,1.9007712907,-2.9474065061 \H,2.8187620225,0.3561138985,-0.2810005762\H,2.8216762436,2.1052967231 ,-0.3322688137\H,1.7171564868,2.1454806422,1.9459507302\H,3.2234470137 ,1.2503174314,1.9562442363\O,2.0888929123,-1.2066375669,1.7362464039\C ,3.2076043405,-1.5320567626,2.5321001849\H,4.039552196,-0.8220912246,2 .4096549626\H,2.9449076514,-1.573548797,3.6017225727\H,3.5477355629,-2 .5217408215,2.2139733975\H,1.368859141,0.0718420217,3.1903528244\H,-0. 4780684743,0.8850577374,1.8727689496\C,-0.7793795501,-1.2308821045,2.0 149169635\H,-0.8320012801,-1.2353314768,3.1109434113\H,-1.8065396849,- 1.2138249604,1.6313382834\H,-0.3097737036,-2.1671341623,1.6983453864\H ,0.4789577702,-0.9406063327,-0.375053216\H,-0.9858875111,0.0169687788, -0.412425924\\Version=ES64L-G16RevC.01\State=1-A\HF=-546.9521911\RMSD= 3.992e-09\RMSF=4.574e-06\Dipole=0.2114848,0.2108574,0.2723657\Quadrupo le=1.0088503,-1.8266463,0.817796,-1.2527973,1.6099816,-0.4796235\PG=C0 1 [X(C12H24O1)]\\@ The archive entry for this job was punched. I DON'T EXACTLY UNDERSTAND WHAT YOU ARE SAYING, BUT YOU ARE ABSOLUTELY RIGHT. M.S.GORDON, IN A NDSU FACULTY MEETING Job cpu time: 0 days 1 hours 43 minutes 10.7 seconds. Elapsed time: 0 days 0 hours 8 minutes 39.0 seconds. File lengths (MBytes): RWF= 44 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sun Oct 11 17:50:17 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/530571/Gau-31645.chk" ------------------ C12H24O A isomer 2 ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0453886805,0.0105568403,-0.0401101426 C,0,0.0159167398,-0.0227156974,1.5040132464 C,0,1.4373769769,0.0176810893,2.0896373643 C,0,2.2007558077,1.2404891226,1.557563402 C,0,2.2484993111,1.2432147553,0.0221745155 C,0,0.8708953671,1.1567667203,-0.6878713594 H,0,1.101181385,0.8169353899,-1.7086184782 C,0,0.0969694139,2.5082776275,-0.9350056732 C,0,-0.6001094352,3.0992260725,0.3077151157 H,0,0.1035003681,3.3056399746,1.1208488274 H,0,-1.0826678028,4.0499572853,0.0473330591 H,0,-1.3820179715,2.436235052,0.6925069549 C,0,1.0636188379,3.5729938649,-1.4983942682 H,0,1.7709442869,3.9323396836,-0.7433093523 H,0,1.6431719185,3.1820356226,-2.344255523 H,0,0.5015556502,4.4440541294,-1.8565841801 C,0,-0.9851186926,2.2599270208,-2.0118678868 H,0,-1.7284171038,1.5219777771,-1.691824659 H,0,-1.5239214688,3.1886938589,-2.2357550092 H,0,-0.5386001525,1.9007712907,-2.9474065061 H,0,2.8187620225,0.3561138985,-0.2810005762 H,0,2.8216762436,2.1052967231,-0.3322688137 H,0,1.7171564868,2.1454806422,1.9459507302 H,0,3.2234470137,1.2503174314,1.9562442363 O,0,2.0888929123,-1.2066375669,1.7362464039 C,0,3.2076043405,-1.5320567626,2.5321001849 H,0,4.039552196,-0.8220912246,2.4096549626 H,0,2.9449076514,-1.573548797,3.6017225727 H,0,3.5477355629,-2.5217408215,2.2139733975 H,0,1.368859141,0.0718420217,3.1903528244 H,0,-0.4780684743,0.8850577374,1.8727689496 C,0,-0.7793795501,-1.2308821045,2.0149169635 H,0,-0.8320012801,-1.2353314768,3.1109434113 H,0,-1.8065396849,-1.2138249604,1.6313382834 H,0,-0.3097737036,-2.1671341623,1.6983453864 H,0,0.4789577702,-0.9406063327,-0.375053216 H,0,-0.9858875111,0.0169687788,-0.412425924 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5448 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.554 calculate D2E/DX2 analytically ! ! R3 R(1,36) 1.0977 calculate D2E/DX2 analytically ! ! R4 R(1,37) 1.0964 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5379 calculate D2E/DX2 analytically ! ! R6 R(2,31) 1.0973 calculate D2E/DX2 analytically ! ! R7 R(2,32) 1.534 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5366 calculate D2E/DX2 analytically ! ! R9 R(3,25) 1.4312 calculate D2E/DX2 analytically ! ! R10 R(3,30) 1.1042 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5361 calculate D2E/DX2 analytically ! ! R12 R(4,23) 1.0971 calculate D2E/DX2 analytically ! ! R13 R(4,24) 1.0977 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5522 calculate D2E/DX2 analytically ! ! R15 R(5,21) 1.0973 calculate D2E/DX2 analytically ! ! R16 R(5,22) 1.0942 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.1002 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.5769 calculate D2E/DX2 analytically ! ! R19 R(8,9) 1.5426 calculate D2E/DX2 analytically ! ! R20 R(8,13) 1.5445 calculate D2E/DX2 analytically ! ! R21 R(8,17) 1.5467 calculate D2E/DX2 analytically ! ! R22 R(9,10) 1.0949 calculate D2E/DX2 analytically ! ! R23 R(9,11) 1.0975 calculate D2E/DX2 analytically ! ! R24 R(9,12) 1.095 calculate D2E/DX2 analytically ! ! R25 R(13,14) 1.0953 calculate D2E/DX2 analytically ! ! R26 R(13,15) 1.0974 calculate D2E/DX2 analytically ! ! R27 R(13,16) 1.0968 calculate D2E/DX2 analytically ! ! R28 R(17,18) 1.0952 calculate D2E/DX2 analytically ! ! R29 R(17,19) 1.0968 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.0971 calculate D2E/DX2 analytically ! ! R31 R(25,26) 1.411 calculate D2E/DX2 analytically ! ! R32 R(26,27) 1.1005 calculate D2E/DX2 analytically ! ! R33 R(26,28) 1.1022 calculate D2E/DX2 analytically ! ! R34 R(26,29) 1.0938 calculate D2E/DX2 analytically ! ! R35 R(32,33) 1.0973 calculate D2E/DX2 analytically ! ! R36 R(32,34) 1.0966 calculate D2E/DX2 analytically ! ! R37 R(32,35) 1.0942 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.2756 calculate D2E/DX2 analytically ! ! A2 A(2,1,36) 107.0907 calculate D2E/DX2 analytically ! ! A3 A(2,1,37) 108.7601 calculate D2E/DX2 analytically ! ! A4 A(6,1,36) 107.5854 calculate D2E/DX2 analytically ! ! A5 A(6,1,37) 110.7192 calculate D2E/DX2 analytically ! ! A6 A(36,1,37) 105.8408 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.2499 calculate D2E/DX2 analytically ! ! A8 A(1,2,31) 109.068 calculate D2E/DX2 analytically ! ! A9 A(1,2,32) 111.086 calculate D2E/DX2 analytically ! ! A10 A(3,2,31) 105.4501 calculate D2E/DX2 analytically ! ! A11 A(3,2,32) 111.9041 calculate D2E/DX2 analytically ! ! A12 A(31,2,32) 107.8327 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 110.3792 calculate D2E/DX2 analytically ! ! A14 A(2,3,25) 107.7138 calculate D2E/DX2 analytically ! ! A15 A(2,3,30) 108.8768 calculate D2E/DX2 analytically ! ! A16 A(4,3,25) 111.6605 calculate D2E/DX2 analytically ! ! A17 A(4,3,30) 109.6929 calculate D2E/DX2 analytically ! ! A18 A(25,3,30) 108.4427 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 111.2817 calculate D2E/DX2 analytically ! ! A20 A(3,4,23) 108.3524 calculate D2E/DX2 analytically ! ! A21 A(3,4,24) 110.1339 calculate D2E/DX2 analytically ! ! A22 A(5,4,23) 111.473 calculate D2E/DX2 analytically ! ! A23 A(5,4,24) 109.5147 calculate D2E/DX2 analytically ! ! A24 A(23,4,24) 105.9444 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 115.4378 calculate D2E/DX2 analytically ! ! A26 A(4,5,21) 106.9104 calculate D2E/DX2 analytically ! ! A27 A(4,5,22) 109.9647 calculate D2E/DX2 analytically ! ! A28 A(6,5,21) 106.8472 calculate D2E/DX2 analytically ! ! A29 A(6,5,22) 111.1365 calculate D2E/DX2 analytically ! ! A30 A(21,5,22) 105.974 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 108.7754 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 105.6701 calculate D2E/DX2 analytically ! ! A33 A(1,6,8) 115.8986 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 104.8232 calculate D2E/DX2 analytically ! ! A35 A(5,6,8) 117.3569 calculate D2E/DX2 analytically ! ! A36 A(7,6,8) 102.8299 calculate D2E/DX2 analytically ! ! A37 A(6,8,9) 115.079 calculate D2E/DX2 analytically ! ! A38 A(6,8,13) 109.9275 calculate D2E/DX2 analytically ! ! A39 A(6,8,17) 108.3525 calculate D2E/DX2 analytically ! ! A40 A(9,8,13) 108.2164 calculate D2E/DX2 analytically ! ! A41 A(9,8,17) 107.8342 calculate D2E/DX2 analytically ! ! A42 A(13,8,17) 107.1331 calculate D2E/DX2 analytically ! ! A43 A(8,9,10) 112.3407 calculate D2E/DX2 analytically ! ! A44 A(8,9,11) 109.8414 calculate D2E/DX2 analytically ! ! A45 A(8,9,12) 111.9526 calculate D2E/DX2 analytically ! ! A46 A(10,9,11) 107.1831 calculate D2E/DX2 analytically ! ! A47 A(10,9,12) 108.1826 calculate D2E/DX2 analytically ! ! A48 A(11,9,12) 107.0917 calculate D2E/DX2 analytically ! ! A49 A(8,13,14) 112.2648 calculate D2E/DX2 analytically ! ! A50 A(8,13,15) 111.4761 calculate D2E/DX2 analytically ! ! A51 A(8,13,16) 110.2355 calculate D2E/DX2 analytically ! ! A52 A(14,13,15) 107.8921 calculate D2E/DX2 analytically ! ! A53 A(14,13,16) 107.1894 calculate D2E/DX2 analytically ! ! A54 A(15,13,16) 107.5694 calculate D2E/DX2 analytically ! ! A55 A(8,17,18) 112.306 calculate D2E/DX2 analytically ! ! A56 A(8,17,19) 110.4769 calculate D2E/DX2 analytically ! ! A57 A(8,17,20) 111.1945 calculate D2E/DX2 analytically ! ! A58 A(18,17,19) 107.266 calculate D2E/DX2 analytically ! ! A59 A(18,17,20) 107.7481 calculate D2E/DX2 analytically ! ! A60 A(19,17,20) 107.6426 calculate D2E/DX2 analytically ! ! A61 A(3,25,26) 114.769 calculate D2E/DX2 analytically ! ! A62 A(25,26,27) 112.8195 calculate D2E/DX2 analytically ! ! A63 A(25,26,28) 111.5365 calculate D2E/DX2 analytically ! ! A64 A(25,26,29) 106.9292 calculate D2E/DX2 analytically ! ! A65 A(27,26,28) 108.2057 calculate D2E/DX2 analytically ! ! A66 A(27,26,29) 108.4378 calculate D2E/DX2 analytically ! ! A67 A(28,26,29) 108.8026 calculate D2E/DX2 analytically ! ! A68 A(2,32,33) 111.1445 calculate D2E/DX2 analytically ! ! A69 A(2,32,34) 110.9083 calculate D2E/DX2 analytically ! ! A70 A(2,32,35) 110.7954 calculate D2E/DX2 analytically ! ! A71 A(33,32,34) 107.7301 calculate D2E/DX2 analytically ! ! A72 A(33,32,35) 107.8237 calculate D2E/DX2 analytically ! ! A73 A(34,32,35) 108.3071 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -52.2104 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,31) 63.6924 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,32) -177.5864 calculate D2E/DX2 analytically ! ! D4 D(36,1,2,3) 68.0747 calculate D2E/DX2 analytically ! ! D5 D(36,1,2,31) -176.0225 calculate D2E/DX2 analytically ! ! D6 D(36,1,2,32) -57.3013 calculate D2E/DX2 analytically ! ! D7 D(37,1,2,3) -177.9696 calculate D2E/DX2 analytically ! ! D8 D(37,1,2,31) -62.0669 calculate D2E/DX2 analytically ! ! D9 D(37,1,2,32) 56.6544 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 46.7589 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 158.8458 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -88.0388 calculate D2E/DX2 analytically ! ! D13 D(36,1,6,5) -73.2603 calculate D2E/DX2 analytically ! ! D14 D(36,1,6,7) 38.8266 calculate D2E/DX2 analytically ! ! D15 D(36,1,6,8) 151.942 calculate D2E/DX2 analytically ! ! D16 D(37,1,6,5) 171.5238 calculate D2E/DX2 analytically ! ! D17 D(37,1,6,7) -76.3893 calculate D2E/DX2 analytically ! ! D18 D(37,1,6,8) 36.7261 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 55.1728 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,25) -66.9681 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,30) 175.6324 calculate D2E/DX2 analytically ! ! D22 D(31,2,3,4) -62.9359 calculate D2E/DX2 analytically ! ! D23 D(31,2,3,25) 174.9232 calculate D2E/DX2 analytically ! ! D24 D(31,2,3,30) 57.5238 calculate D2E/DX2 analytically ! ! D25 D(32,2,3,4) -179.9088 calculate D2E/DX2 analytically ! ! D26 D(32,2,3,25) 57.9502 calculate D2E/DX2 analytically ! ! D27 D(32,2,3,30) -59.4492 calculate D2E/DX2 analytically ! ! D28 D(1,2,32,33) -177.9269 calculate D2E/DX2 analytically ! ! D29 D(1,2,32,34) -58.1063 calculate D2E/DX2 analytically ! ! D30 D(1,2,32,35) 62.2096 calculate D2E/DX2 analytically ! ! D31 D(3,2,32,33) 57.0639 calculate D2E/DX2 analytically ! ! D32 D(3,2,32,34) 176.8845 calculate D2E/DX2 analytically ! ! D33 D(3,2,32,35) -62.7996 calculate D2E/DX2 analytically ! ! D34 D(31,2,32,33) -58.4649 calculate D2E/DX2 analytically ! ! D35 D(31,2,32,34) 61.3557 calculate D2E/DX2 analytically ! ! D36 D(31,2,32,35) -178.3284 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,5) -56.8046 calculate D2E/DX2 analytically ! ! D38 D(2,3,4,23) 66.0917 calculate D2E/DX2 analytically ! ! D39 D(2,3,4,24) -178.4482 calculate D2E/DX2 analytically ! ! D40 D(25,3,4,5) 62.9822 calculate D2E/DX2 analytically ! ! D41 D(25,3,4,23) -174.1215 calculate D2E/DX2 analytically ! ! D42 D(25,3,4,24) -58.6614 calculate D2E/DX2 analytically ! ! D43 D(30,3,4,5) -176.7739 calculate D2E/DX2 analytically ! ! D44 D(30,3,4,23) -53.8776 calculate D2E/DX2 analytically ! ! D45 D(30,3,4,24) 61.5825 calculate D2E/DX2 analytically ! ! D46 D(2,3,25,26) -160.255 calculate D2E/DX2 analytically ! ! D47 D(4,3,25,26) 78.4 calculate D2E/DX2 analytically ! ! D48 D(30,3,25,26) -42.5744 calculate D2E/DX2 analytically ! ! D49 D(3,4,5,6) 54.9929 calculate D2E/DX2 analytically ! ! D50 D(3,4,5,21) -63.6954 calculate D2E/DX2 analytically ! ! D51 D(3,4,5,22) -178.3075 calculate D2E/DX2 analytically ! ! D52 D(23,4,5,6) -66.0935 calculate D2E/DX2 analytically ! ! D53 D(23,4,5,21) 175.2183 calculate D2E/DX2 analytically ! ! D54 D(23,4,5,22) 60.6062 calculate D2E/DX2 analytically ! ! D55 D(24,4,5,6) 176.9961 calculate D2E/DX2 analytically ! ! D56 D(24,4,5,21) 58.3078 calculate D2E/DX2 analytically ! ! D57 D(24,4,5,22) -56.3042 calculate D2E/DX2 analytically ! ! D58 D(4,5,6,1) -47.9459 calculate D2E/DX2 analytically ! ! D59 D(4,5,6,7) -160.5937 calculate D2E/DX2 analytically ! ! D60 D(4,5,6,8) 86.1058 calculate D2E/DX2 analytically ! ! D61 D(21,5,6,1) 70.7774 calculate D2E/DX2 analytically ! ! D62 D(21,5,6,7) -41.8704 calculate D2E/DX2 analytically ! ! D63 D(21,5,6,8) -155.1708 calculate D2E/DX2 analytically ! ! D64 D(22,5,6,1) -174.0497 calculate D2E/DX2 analytically ! ! D65 D(22,5,6,7) 73.3024 calculate D2E/DX2 analytically ! ! D66 D(22,5,6,8) -39.998 calculate D2E/DX2 analytically ! ! D67 D(1,6,8,9) 54.0404 calculate D2E/DX2 analytically ! ! D68 D(1,6,8,13) 176.5057 calculate D2E/DX2 analytically ! ! D69 D(1,6,8,17) -66.7241 calculate D2E/DX2 analytically ! ! D70 D(5,6,8,9) -76.8084 calculate D2E/DX2 analytically ! ! D71 D(5,6,8,13) 45.6569 calculate D2E/DX2 analytically ! ! D72 D(5,6,8,17) 162.4271 calculate D2E/DX2 analytically ! ! D73 D(7,6,8,9) 168.7817 calculate D2E/DX2 analytically ! ! D74 D(7,6,8,13) -68.753 calculate D2E/DX2 analytically ! ! D75 D(7,6,8,17) 48.0172 calculate D2E/DX2 analytically ! ! D76 D(6,8,9,10) 59.012 calculate D2E/DX2 analytically ! ! D77 D(6,8,9,11) 178.2113 calculate D2E/DX2 analytically ! ! D78 D(6,8,9,12) -62.9519 calculate D2E/DX2 analytically ! ! D79 D(13,8,9,10) -64.367 calculate D2E/DX2 analytically ! ! D80 D(13,8,9,11) 54.8322 calculate D2E/DX2 analytically ! ! D81 D(13,8,9,12) 173.669 calculate D2E/DX2 analytically ! ! D82 D(17,8,9,10) -179.9406 calculate D2E/DX2 analytically ! ! D83 D(17,8,9,11) -60.7414 calculate D2E/DX2 analytically ! ! D84 D(17,8,9,12) 58.0954 calculate D2E/DX2 analytically ! ! D85 D(6,8,13,14) -71.7169 calculate D2E/DX2 analytically ! ! D86 D(6,8,13,15) 49.4692 calculate D2E/DX2 analytically ! ! D87 D(6,8,13,16) 168.8591 calculate D2E/DX2 analytically ! ! D88 D(9,8,13,14) 54.7217 calculate D2E/DX2 analytically ! ! D89 D(9,8,13,15) 175.9078 calculate D2E/DX2 analytically ! ! D90 D(9,8,13,16) -64.7022 calculate D2E/DX2 analytically ! ! D91 D(17,8,13,14) 170.7521 calculate D2E/DX2 analytically ! ! D92 D(17,8,13,15) -68.0617 calculate D2E/DX2 analytically ! ! D93 D(17,8,13,16) 51.3282 calculate D2E/DX2 analytically ! ! D94 D(6,8,17,18) 62.1879 calculate D2E/DX2 analytically ! ! D95 D(6,8,17,19) -178.0993 calculate D2E/DX2 analytically ! ! D96 D(6,8,17,20) -58.6408 calculate D2E/DX2 analytically ! ! D97 D(9,8,17,18) -62.9713 calculate D2E/DX2 analytically ! ! D98 D(9,8,17,19) 56.7414 calculate D2E/DX2 analytically ! ! D99 D(9,8,17,20) 176.1999 calculate D2E/DX2 analytically ! ! D100 D(13,8,17,18) -179.2549 calculate D2E/DX2 analytically ! ! D101 D(13,8,17,19) -59.5422 calculate D2E/DX2 analytically ! ! D102 D(13,8,17,20) 59.9163 calculate D2E/DX2 analytically ! ! D103 D(3,25,26,27) -65.825 calculate D2E/DX2 analytically ! ! D104 D(3,25,26,28) 56.2111 calculate D2E/DX2 analytically ! ! D105 D(3,25,26,29) 175.048 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045389 0.010557 -0.040110 2 6 0 0.015917 -0.022716 1.504013 3 6 0 1.437377 0.017681 2.089637 4 6 0 2.200756 1.240489 1.557563 5 6 0 2.248499 1.243215 0.022175 6 6 0 0.870895 1.156767 -0.687871 7 1 0 1.101181 0.816935 -1.708618 8 6 0 0.096969 2.508278 -0.935006 9 6 0 -0.600109 3.099226 0.307715 10 1 0 0.103500 3.305640 1.120849 11 1 0 -1.082668 4.049957 0.047333 12 1 0 -1.382018 2.436235 0.692507 13 6 0 1.063619 3.572994 -1.498394 14 1 0 1.770944 3.932340 -0.743309 15 1 0 1.643172 3.182036 -2.344256 16 1 0 0.501556 4.444054 -1.856584 17 6 0 -0.985119 2.259927 -2.011868 18 1 0 -1.728417 1.521978 -1.691825 19 1 0 -1.523921 3.188694 -2.235755 20 1 0 -0.538600 1.900771 -2.947407 21 1 0 2.818762 0.356114 -0.281001 22 1 0 2.821676 2.105297 -0.332269 23 1 0 1.717156 2.145481 1.945951 24 1 0 3.223447 1.250317 1.956244 25 8 0 2.088893 -1.206638 1.736246 26 6 0 3.207604 -1.532057 2.532100 27 1 0 4.039552 -0.822091 2.409655 28 1 0 2.944908 -1.573549 3.601723 29 1 0 3.547736 -2.521741 2.213973 30 1 0 1.368859 0.071842 3.190353 31 1 0 -0.478068 0.885058 1.872769 32 6 0 -0.779380 -1.230882 2.014917 33 1 0 -0.832001 -1.235331 3.110943 34 1 0 -1.806540 -1.213825 1.631338 35 1 0 -0.309774 -2.167134 1.698345 36 1 0 0.478958 -0.940606 -0.375053 37 1 0 -0.985888 0.016969 -0.412426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544763 0.000000 3 C 2.544309 1.537900 0.000000 4 C 2.951424 2.524297 1.536590 0.000000 5 C 2.525276 2.963588 2.536583 1.536133 0.000000 6 C 1.553980 2.631829 3.054991 2.611037 1.552234 7 H 2.132807 3.493396 3.895970 3.472234 2.119834 8 C 2.653697 3.515865 4.141042 3.499444 2.673137 9 C 3.174512 3.399579 4.101526 3.586345 3.411874 10 H 3.494106 3.351483 3.678104 2.975575 3.172019 11 H 4.194868 4.462675 5.175025 4.577639 4.356043 12 H 2.908287 2.942652 3.968673 3.874842 3.879858 13 C 3.981751 4.800131 5.064969 4.009057 3.023895 14 H 4.341936 4.875761 4.843698 3.567186 2.836444 15 H 4.233235 5.265697 5.451137 4.393711 3.118564 16 H 4.812854 5.610837 6.003433 4.980614 4.102063 17 C 3.163770 4.309751 5.264836 4.891819 3.953140 18 H 2.856386 3.955017 5.156027 5.106482 4.339512 19 H 4.169430 5.164312 6.126470 5.661977 4.807733 20 H 3.516579 4.880823 5.729077 5.313643 4.125375 21 H 2.805180 3.344507 2.764541 2.131752 1.097298 22 H 3.490138 3.971480 3.484258 2.169078 1.094234 23 H 3.361123 2.791165 2.150919 1.097143 2.190279 24 H 3.952530 3.480428 2.174220 1.097698 2.165918 25 O 2.968655 2.398507 1.431193 2.456190 2.994210 26 C 4.358386 3.677219 2.393985 3.106522 3.862867 27 H 4.758991 4.201051 2.752988 2.891621 3.629521 28 H 4.917270 3.922302 2.662905 3.556847 4.607853 29 H 4.874408 4.384394 3.304200 4.049642 4.546085 30 H 3.491593 2.164055 1.104175 2.173428 3.490449 31 H 2.167456 1.097294 2.113837 2.720622 3.314687 32 C 2.538612 1.534009 2.545290 3.898468 4.388648 33 H 3.500170 2.184405 2.786249 4.211923 5.017287 34 H 2.778937 2.180894 3.499949 4.699736 5.006974 35 H 2.809040 2.177698 2.824723 4.234911 4.580916 36 H 1.097670 2.141920 2.812753 3.384785 2.838687 37 H 1.096445 2.162851 3.483178 3.941136 3.486232 6 7 8 9 10 6 C 0.000000 7 H 1.100201 0.000000 8 C 1.576902 2.113660 0.000000 9 C 2.632147 3.488387 1.542561 0.000000 10 H 2.911704 3.898064 2.205078 1.094925 0.000000 11 H 3.567560 4.278434 2.175617 1.097520 1.764494 12 H 2.935660 3.814946 2.200316 1.094990 1.773727 13 C 2.555825 2.764320 1.544486 2.500896 2.802452 14 H 2.918384 3.329587 2.206103 2.724083 2.578412 15 H 2.727954 2.508284 2.197880 3.474495 3.793786 16 H 3.508356 3.679325 2.181795 2.776044 3.212404 17 C 2.532729 2.554767 1.546682 2.496622 3.477430 18 H 2.810289 2.916161 2.208529 2.785489 3.801119 19 H 3.501402 3.576909 2.186825 2.707522 3.732153 20 H 2.765089 2.323398 2.196081 3.469279 4.351626 21 H 2.144941 2.280468 3.530961 4.422661 4.247062 22 H 2.198115 2.552316 2.819523 3.620234 3.307696 23 H 2.937811 3.937046 3.325137 2.993855 2.151894 24 H 3.540423 4.257118 4.440344 4.555842 3.828355 25 O 3.597992 4.115521 4.990385 5.273699 4.968012 26 C 4.801895 5.285686 6.166131 6.394948 5.918649 27 H 4.852930 5.317951 6.149965 6.428168 5.847366 28 H 5.491518 6.108475 6.734535 6.726995 6.167237 29 H 5.396072 5.702553 6.864761 7.241112 6.856825 30 H 4.057789 4.962533 4.957066 4.620767 4.042453 31 H 2.906959 3.914717 3.293799 2.714190 2.600543 32 C 3.966023 4.647019 4.842659 4.657952 4.707321 33 H 4.801352 5.583652 5.589928 5.167229 5.045400 34 H 4.262288 4.871770 4.905458 4.670103 4.932993 35 H 4.258677 4.743719 5.381399 5.454603 5.518655 36 H 2.156489 2.292272 3.514863 4.236839 4.517665 37 H 2.196054 2.583780 2.766277 3.188689 3.788543 11 12 13 14 15 11 H 0.000000 12 H 1.763508 0.000000 13 C 2.687622 3.474681 0.000000 14 H 2.963453 3.773734 1.095259 0.000000 15 H 3.728698 4.350853 1.097366 1.772656 0.000000 16 H 2.507983 3.751940 1.096796 1.764251 1.770255 17 C 2.730207 2.739025 2.486991 3.464403 2.805116 18 H 3.135657 2.576994 3.469805 4.353740 3.814324 19 H 2.479712 3.026722 2.717858 3.692769 3.168958 20 H 3.726054 3.774526 2.731862 3.784086 2.601069 21 H 5.382698 4.787606 3.861462 3.755135 3.691188 22 H 4.378322 4.339439 2.569971 2.147342 2.568332 23 H 3.882112 3.355673 3.785290 3.229223 4.414271 24 H 5.479466 4.920746 4.689799 4.073156 4.972233 25 O 6.367340 5.138787 5.861652 5.714751 6.009128 26 C 7.465881 6.340038 6.848584 6.530844 6.960529 27 H 7.453493 6.554289 6.591343 6.139412 6.661481 28 H 7.776816 6.577552 7.485809 7.111420 7.724296 29 H 8.325994 7.155338 7.556342 7.318310 7.545719 30 H 5.631515 4.404193 5.859657 5.526193 6.354561 31 H 3.703288 2.148556 4.578924 4.603026 5.249673 32 C 5.643637 3.944577 6.230347 6.385203 6.659203 33 H 6.114149 4.430774 6.925270 6.952368 7.443038 34 H 5.544409 3.792698 6.398959 6.702265 6.857802 35 H 6.478845 4.832435 6.712259 6.891636 6.983569 36 H 5.246219 4.000747 4.687890 5.054745 4.714799 37 H 4.060264 2.688986 4.245600 4.799972 4.545500 16 17 18 19 20 16 H 0.000000 17 C 2.646644 0.000000 18 H 3.679464 1.095212 0.000000 19 H 2.412935 1.096833 1.765112 0.000000 20 H 2.956367 1.097089 1.770772 1.770890 0.000000 21 H 4.956124 4.592376 4.901684 5.541072 4.557145 22 H 3.629915 4.163730 4.784559 4.866336 4.262890 23 H 4.606560 4.793716 5.049173 5.392545 5.393817 24 H 5.669771 5.871733 6.156555 6.623267 6.214650 25 O 6.881743 5.959444 5.811099 6.938888 6.204540 26 C 7.892854 7.252980 7.178647 8.210071 7.472841 27 H 7.645293 7.368583 7.455620 8.283627 7.554573 28 H 8.483786 7.851945 7.709986 8.759311 8.191265 29 H 8.623859 7.827442 7.710039 8.839166 7.930737 30 H 6.733500 6.114902 5.960845 6.893881 6.682475 31 H 5.247303 4.151839 3.830844 4.824989 4.926401 32 C 6.988148 5.333205 4.713687 6.176990 5.872809 33 H 7.662253 6.203505 5.610071 6.974090 6.828238 34 H 7.035944 5.100455 4.305129 5.866554 5.680958 35 H 7.550072 5.815552 5.207240 6.755457 6.179258 36 H 5.584802 3.881507 3.559594 4.952258 3.965583 37 H 4.888473 2.754828 2.110276 3.697817 3.189813 21 22 23 24 25 21 H 0.000000 22 H 1.749936 0.000000 23 H 3.061810 2.532166 0.000000 24 H 2.443079 2.475823 1.752237 0.000000 25 O 2.654089 3.972988 3.379180 2.715187 0.000000 26 C 3.410267 4.645847 4.011145 2.841385 1.410956 27 H 3.180900 4.191774 3.796713 2.272991 2.099149 28 H 4.337632 5.387521 4.252074 3.280153 2.085039 29 H 3.877931 5.331040 5.020539 3.794735 2.021371 30 H 3.772708 4.319083 2.443322 2.520183 2.065765 31 H 3.973361 4.152046 2.532397 3.720430 3.314079 32 C 4.553726 5.441229 4.199675 4.709821 2.881880 33 H 5.231258 6.030329 4.391504 4.894736 3.228349 34 H 5.245490 6.024343 4.878560 5.610555 3.896852 35 H 4.480215 5.673010 4.771625 4.922310 2.584104 36 H 2.676754 3.842875 4.055136 4.215129 2.668380 37 H 3.821996 4.343395 4.171205 4.985002 3.945666 26 27 28 29 30 26 C 0.000000 27 H 1.100537 0.000000 28 H 1.102190 1.784366 0.000000 29 H 1.093786 1.780164 1.785586 0.000000 30 H 2.527206 2.922534 2.315268 3.525265 0.000000 31 H 4.456607 4.859167 4.555304 5.284865 2.410081 32 C 4.031653 4.852322 4.062719 4.519941 2.773746 33 H 4.091640 4.939090 3.823650 4.652042 2.561014 34 H 5.104340 5.910670 5.156362 5.542416 3.763858 35 H 3.670207 4.607791 3.816823 3.907940 3.171263 36 H 4.030740 4.521778 4.721893 4.315141 3.811705 37 H 5.353045 5.824363 5.839031 5.822092 4.304400 31 32 33 34 35 31 H 0.000000 32 C 2.142007 0.000000 33 H 2.480805 1.097298 0.000000 34 H 2.495683 1.096577 1.771841 0.000000 35 H 3.061800 1.094219 1.770992 1.775837 0.000000 36 H 3.049861 2.716547 3.735994 3.053482 2.534847 37 H 2.496713 2.737110 3.742468 2.522954 3.111718 36 37 36 H 0.000000 37 H 1.750462 0.000000 Stoichiometry C12H24O Framework group C1[X(C12H24O)] Deg. of freedom 105 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 0.025878 0.998740 -0.811379 2 6 0 -0.949523 1.179143 0.372826 3 6 0 -1.779766 -0.093494 0.609952 4 6 0 -0.856375 -1.305608 0.808038 5 6 0 0.085833 -1.490582 -0.391018 6 6 0 0.946118 -0.252415 -0.760183 7 1 0 1.264167 -0.430053 -1.798322 8 6 0 2.315924 -0.069296 -0.000763 9 6 0 2.197592 0.464633 1.441600 10 1 0 1.591159 -0.187702 2.078435 11 1 0 3.193639 0.528513 1.898066 12 1 0 1.764708 1.469972 1.471720 13 6 0 3.077466 -1.412285 0.042501 14 1 0 2.613085 -2.130825 0.726344 15 1 0 3.129419 -1.876847 -0.950321 16 1 0 4.106247 -1.254052 0.388236 17 6 0 3.188750 0.923789 -0.803372 18 1 0 2.730286 1.915800 -0.875574 19 1 0 4.166192 1.051118 -0.322294 20 1 0 3.365070 0.561779 -1.823894 21 1 0 -0.544864 -1.710617 -1.261575 22 1 0 0.711792 -2.375511 -0.241277 23 1 0 -0.296340 -1.164451 1.740860 24 1 0 -1.453066 -2.216060 0.949382 25 8 0 -2.643682 -0.266270 -0.517927 26 6 0 -3.756158 -1.103051 -0.287730 27 1 0 -3.471231 -2.148285 -0.094123 28 1 0 -4.360619 -0.747728 0.562679 29 1 0 -4.369510 -1.073667 -1.192884 30 1 0 -2.404003 0.049641 1.509421 31 1 0 -0.371698 1.327043 1.293857 32 6 0 -1.838377 2.413258 0.172614 33 1 0 -2.506282 2.563338 1.030193 34 1 0 -1.230707 3.319100 0.060064 35 1 0 -2.460215 2.303301 -0.720998 36 1 0 -0.582446 0.925946 -1.722160 37 1 0 0.620499 1.913406 -0.920934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572385 0.4979333 0.4292800 Standard basis: 6-31G(d) (6D, 7F) There are 243 symmetry adapted cartesian basis functions of A symmetry. There are 243 symmetry adapted basis functions of A symmetry. 243 basis functions, 460 primitive gaussians, 243 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 917.8242670773 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 243 RedAO= T EigKep= 2.54D-03 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 Initial guess from the checkpoint file: "/scratch/webmo-13362/530571/Gau-31645.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -546.952191093 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 243 NBasis= 243 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 243 NOA= 52 NOB= 52 NVA= 191 NVB= 191 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 38 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111111111 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=452340692. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.93D-15 1.00D-09 XBig12= 8.15D+01 1.39D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.93D-15 1.00D-09 XBig12= 4.96D+00 1.78D-01. 111 vectors produced by pass 2 Test12= 9.93D-15 1.00D-09 XBig12= 3.35D-02 1.68D-02. 111 vectors produced by pass 3 Test12= 9.93D-15 1.00D-09 XBig12= 5.98D-05 6.97D-04. 111 vectors produced by pass 4 Test12= 9.93D-15 1.00D-09 XBig12= 4.61D-08 1.69D-05. 43 vectors produced by pass 5 Test12= 9.93D-15 1.00D-09 XBig12= 2.47D-11 3.86D-07. 3 vectors produced by pass 6 Test12= 9.93D-15 1.00D-09 XBig12= 1.38D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 601 with 114 vectors. Isotropic polarizability for W= 0.000000 127.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13991 -10.22445 -10.22298 -10.19161 -10.17823 Alpha occ. eigenvalues -- -10.17761 -10.17363 -10.16939 -10.16755 -10.16749 Alpha occ. eigenvalues -- -10.16659 -10.16578 -10.16267 -1.02227 -0.83045 Alpha occ. eigenvalues -- -0.79637 -0.75188 -0.72616 -0.68426 -0.67913 Alpha occ. eigenvalues -- -0.67426 -0.65264 -0.60399 -0.58493 -0.54481 Alpha occ. eigenvalues -- -0.51146 -0.48502 -0.46651 -0.46295 -0.45233 Alpha occ. eigenvalues -- -0.43628 -0.43300 -0.42102 -0.40788 -0.40353 Alpha occ. eigenvalues -- -0.40174 -0.38383 -0.38103 -0.37651 -0.36372 Alpha occ. eigenvalues -- -0.36198 -0.35401 -0.34455 -0.34362 -0.32920 Alpha occ. eigenvalues -- -0.32117 -0.31655 -0.30724 -0.28935 -0.28640 Alpha occ. eigenvalues -- -0.27720 -0.24466 Alpha virt. eigenvalues -- 0.06699 0.09767 0.10054 0.11306 0.12554 Alpha virt. eigenvalues -- 0.13083 0.13792 0.14198 0.14636 0.14898 Alpha virt. eigenvalues -- 0.15831 0.16241 0.16785 0.17182 0.18130 Alpha virt. eigenvalues -- 0.18399 0.19537 0.19858 0.20202 0.20614 Alpha virt. eigenvalues -- 0.20857 0.21378 0.21936 0.22770 0.23494 Alpha virt. eigenvalues -- 0.23747 0.24091 0.24961 0.26429 0.27008 Alpha virt. eigenvalues -- 0.28183 0.28921 0.29189 0.29596 0.31139 Alpha virt. eigenvalues -- 0.32051 0.32710 0.48756 0.49382 0.50335 Alpha virt. eigenvalues -- 0.51731 0.53125 0.53913 0.54641 0.55275 Alpha virt. eigenvalues -- 0.57634 0.57886 0.59102 0.60506 0.61565 Alpha virt. eigenvalues -- 0.63374 0.63947 0.65370 0.67508 0.68259 Alpha virt. eigenvalues -- 0.69427 0.71338 0.72134 0.73209 0.74063 Alpha virt. eigenvalues -- 0.74884 0.76803 0.78468 0.81027 0.82276 Alpha virt. eigenvalues -- 0.84129 0.84592 0.85156 0.86121 0.86366 Alpha virt. eigenvalues -- 0.86687 0.88552 0.88973 0.89633 0.89733 Alpha virt. eigenvalues -- 0.91151 0.91842 0.92114 0.92961 0.93227 Alpha virt. eigenvalues -- 0.93451 0.94283 0.94964 0.95608 0.96815 Alpha virt. eigenvalues -- 0.97492 0.98094 0.99410 1.00088 1.00424 Alpha virt. eigenvalues -- 1.01102 1.03979 1.04656 1.05124 1.06381 Alpha virt. eigenvalues -- 1.10748 1.13091 1.13517 1.17030 1.20663 Alpha virt. eigenvalues -- 1.23579 1.27635 1.32153 1.34994 1.37557 Alpha virt. eigenvalues -- 1.38795 1.41967 1.46876 1.47116 1.51911 Alpha virt. eigenvalues -- 1.53085 1.56824 1.59673 1.61317 1.63133 Alpha virt. eigenvalues -- 1.67862 1.68824 1.73391 1.74840 1.75487 Alpha virt. eigenvalues -- 1.77874 1.78305 1.79557 1.81739 1.84406 Alpha virt. eigenvalues -- 1.86787 1.87150 1.88956 1.90056 1.92596 Alpha virt. eigenvalues -- 1.94056 1.94495 1.98212 2.00767 2.01294 Alpha virt. eigenvalues -- 2.05448 2.06692 2.07872 2.09495 2.09890 Alpha virt. eigenvalues -- 2.11310 2.12315 2.12849 2.15137 2.17060 Alpha virt. eigenvalues -- 2.20035 2.20402 2.23879 2.24362 2.25577 Alpha virt. eigenvalues -- 2.26951 2.27326 2.28132 2.29054 2.30919 Alpha virt. eigenvalues -- 2.31697 2.33005 2.38023 2.39581 2.41714 Alpha virt. eigenvalues -- 2.42718 2.46743 2.49710 2.52898 2.54863 Alpha virt. eigenvalues -- 2.56692 2.59868 2.64903 2.68401 2.70946 Alpha virt. eigenvalues -- 2.73456 2.76462 2.78094 2.79763 2.83472 Alpha virt. eigenvalues -- 2.87266 2.87838 2.98908 3.96045 4.12483 Alpha virt. eigenvalues -- 4.20598 4.26449 4.26870 4.32155 4.32282 Alpha virt. eigenvalues -- 4.35804 4.41807 4.60960 4.63915 4.66841 Alpha virt. eigenvalues -- 4.78566 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.098228 0.373200 -0.033150 -0.023915 -0.044894 0.358400 2 C 0.373200 4.960076 0.387962 -0.045914 -0.022865 -0.021868 3 C -0.033150 0.387962 4.805010 0.361444 -0.033145 -0.011122 4 C -0.023915 -0.045914 0.361444 5.142150 0.359523 -0.032104 5 C -0.044894 -0.022865 -0.033145 0.359523 5.068658 0.374101 6 C 0.358400 -0.021868 -0.011122 -0.032104 0.374101 4.956210 7 H -0.041091 0.004575 0.000357 0.005401 -0.043944 0.358047 8 C -0.034316 -0.003920 -0.000556 -0.001608 -0.038202 0.394998 9 C -0.005062 -0.001536 0.000110 -0.001100 -0.002573 -0.050856 10 H -0.000080 -0.000616 -0.000213 -0.001027 0.001537 -0.004349 11 H -0.000063 0.000142 -0.000006 0.000037 -0.000105 0.005123 12 H 0.002742 -0.002604 0.000082 0.000046 0.000057 -0.005105 13 C 0.004527 -0.000031 0.000024 -0.000584 -0.007723 -0.049654 14 H -0.000070 -0.000002 -0.000006 0.000179 -0.000080 -0.005149 15 H 0.000039 0.000003 -0.000002 0.000131 -0.001040 -0.004930 16 H -0.000117 0.000000 0.000000 -0.000013 0.000392 0.004796 17 C -0.006882 -0.000057 -0.000012 -0.000064 0.004474 -0.049259 18 H 0.000698 0.000081 0.000001 -0.000002 -0.000014 -0.005380 19 H 0.000114 -0.000004 0.000000 0.000002 -0.000136 0.004875 20 H 0.000027 0.000019 0.000000 0.000002 0.000056 -0.006390 21 H -0.000631 -0.001032 -0.008514 -0.042937 0.367580 -0.032266 22 H 0.005055 0.000272 0.004451 -0.035375 0.364128 -0.034861 23 H 0.000475 -0.002123 -0.030510 0.350608 -0.037885 -0.004081 24 H 0.000107 0.004837 -0.030765 0.359943 -0.034201 0.004229 25 O -0.002043 -0.054595 0.219679 -0.050119 -0.002390 -0.002456 26 C 0.000013 0.005878 -0.035367 -0.004613 -0.000213 0.000034 27 H -0.000049 -0.000345 -0.004767 0.004379 0.000551 0.000021 28 H 0.000038 0.000335 -0.011443 -0.001514 0.000080 -0.000011 29 H 0.000012 -0.000220 0.005598 -0.000081 -0.000020 0.000004 30 H 0.006428 -0.044173 0.358054 -0.061476 0.005814 -0.000293 31 H -0.048187 0.366186 -0.045137 -0.000220 -0.000193 -0.001497 32 C -0.048598 0.362145 -0.039864 0.005657 0.000272 0.003636 33 H 0.004768 -0.029289 -0.003043 -0.000037 0.000002 -0.000134 34 H -0.004227 -0.030100 0.004710 -0.000116 -0.000003 0.000038 35 H -0.005125 -0.032180 -0.009185 0.000288 -0.000002 0.000023 36 H 0.366432 -0.040646 -0.010004 -0.000058 -0.001242 -0.029292 37 H 0.362185 -0.036933 0.005028 0.000024 0.005157 -0.038041 7 8 9 10 11 12 1 C -0.041091 -0.034316 -0.005062 -0.000080 -0.000063 0.002742 2 C 0.004575 -0.003920 -0.001536 -0.000616 0.000142 -0.002604 3 C 0.000357 -0.000556 0.000110 -0.000213 -0.000006 0.000082 4 C 0.005401 -0.001608 -0.001100 -0.001027 0.000037 0.000046 5 C -0.043944 -0.038202 -0.002573 0.001537 -0.000105 0.000057 6 C 0.358047 0.394998 -0.050856 -0.004349 0.005123 -0.005105 7 H 0.663170 -0.043260 0.006901 -0.000074 -0.000185 -0.000025 8 C -0.043260 4.744760 0.379439 -0.028272 -0.028310 -0.027637 9 C 0.006901 0.379439 5.175817 0.365218 0.361133 0.366976 10 H -0.000074 -0.028272 0.365218 0.577505 -0.030908 -0.032980 11 H -0.000185 -0.028310 0.361133 -0.030908 0.593563 -0.031173 12 H -0.000025 -0.027637 0.366976 -0.032980 -0.031173 0.575867 13 C -0.006309 0.378130 -0.065691 -0.004472 -0.006430 0.005821 14 H -0.000104 -0.026975 -0.005123 0.003885 -0.000176 -0.000001 15 H 0.005398 -0.029236 0.006010 -0.000056 -0.000017 -0.000193 16 H -0.000163 -0.028039 -0.004439 -0.000161 0.004385 -0.000097 17 C -0.010792 0.382079 -0.065797 0.005859 -0.006266 -0.005148 18 H -0.000112 -0.028539 -0.004614 -0.000046 -0.000207 0.003759 19 H 0.000089 -0.028734 -0.004839 -0.000029 0.004652 -0.000133 20 H 0.007213 -0.029351 0.006003 -0.000198 -0.000047 -0.000013 21 H -0.008625 0.004742 -0.000095 -0.000028 0.000004 -0.000003 22 H -0.000550 -0.010252 0.000001 0.000019 -0.000030 -0.000001 23 H -0.000078 0.001975 -0.001513 0.006567 0.000061 -0.000137 24 H -0.000170 -0.000049 0.000052 0.000042 -0.000001 -0.000001 25 O -0.000067 -0.000002 -0.000002 0.000001 0.000000 -0.000000 26 C 0.000002 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 28 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 29 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 30 H 0.000012 -0.000017 0.000011 -0.000008 0.000000 -0.000000 31 H -0.000107 0.000640 0.001632 0.000599 0.000106 0.003549 32 C -0.000154 0.000062 -0.000052 0.000022 -0.000002 0.000114 33 H 0.000003 -0.000001 0.000003 -0.000000 0.000000 -0.000008 34 H -0.000001 -0.000003 0.000007 -0.000000 -0.000000 0.000072 35 H -0.000004 -0.000002 -0.000001 -0.000000 0.000000 -0.000004 36 H -0.008373 0.004203 0.000030 -0.000017 0.000004 -0.000060 37 H -0.000389 -0.006406 -0.000630 0.000088 -0.000087 0.000876 13 14 15 16 17 18 1 C 0.004527 -0.000070 0.000039 -0.000117 -0.006882 0.000698 2 C -0.000031 -0.000002 0.000003 0.000000 -0.000057 0.000081 3 C 0.000024 -0.000006 -0.000002 0.000000 -0.000012 0.000001 4 C -0.000584 0.000179 0.000131 -0.000013 -0.000064 -0.000002 5 C -0.007723 -0.000080 -0.001040 0.000392 0.004474 -0.000014 6 C -0.049654 -0.005149 -0.004930 0.004796 -0.049259 -0.005380 7 H -0.006309 -0.000104 0.005398 -0.000163 -0.010792 -0.000112 8 C 0.378130 -0.026975 -0.029236 -0.028039 0.382079 -0.028539 9 C -0.065691 -0.005123 0.006010 -0.004439 -0.065797 -0.004614 10 H -0.004472 0.003885 -0.000056 -0.000161 0.005859 -0.000046 11 H -0.006430 -0.000176 -0.000017 0.004385 -0.006266 -0.000207 12 H 0.005821 -0.000001 -0.000193 -0.000097 -0.005148 0.003759 13 C 5.172765 0.366178 0.364827 0.362953 -0.063049 0.005947 14 H 0.366178 0.581272 -0.032224 -0.031498 0.005822 -0.000198 15 H 0.364827 -0.032224 0.584186 -0.030627 -0.004269 -0.000083 16 H 0.362953 -0.031498 -0.030627 0.589564 -0.007148 0.000031 17 C -0.063049 0.005822 -0.004269 -0.007148 5.175606 0.364846 18 H 0.005947 -0.000198 -0.000083 0.000031 0.364846 0.576141 19 H -0.006291 -0.000028 -0.000084 0.005080 0.363180 -0.030406 20 H -0.005000 -0.000035 0.003649 -0.000067 0.365297 -0.030939 21 H 0.000107 -0.000005 -0.000100 -0.000003 -0.000159 -0.000002 22 H 0.005140 0.002491 0.001026 -0.000109 0.000181 -0.000002 23 H 0.000029 0.000265 -0.000004 -0.000010 -0.000021 0.000000 24 H -0.000007 0.000001 -0.000001 0.000000 0.000002 0.000000 25 O -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 26 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 27 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 28 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 30 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 31 H -0.000044 -0.000002 -0.000001 0.000002 0.000100 -0.000045 32 C 0.000001 -0.000000 -0.000000 -0.000000 -0.000002 -0.000002 33 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 34 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000004 -0.000008 35 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 36 H -0.000146 -0.000001 -0.000006 0.000003 0.000159 -0.000200 37 H 0.000149 0.000001 -0.000001 -0.000005 0.001093 0.006385 19 20 21 22 23 24 1 C 0.000114 0.000027 -0.000631 0.005055 0.000475 0.000107 2 C -0.000004 0.000019 -0.001032 0.000272 -0.002123 0.004837 3 C 0.000000 0.000000 -0.008514 0.004451 -0.030510 -0.030765 4 C 0.000002 0.000002 -0.042937 -0.035375 0.350608 0.359943 5 C -0.000136 0.000056 0.367580 0.364128 -0.037885 -0.034201 6 C 0.004875 -0.006390 -0.032266 -0.034861 -0.004081 0.004229 7 H 0.000089 0.007213 -0.008625 -0.000550 -0.000078 -0.000170 8 C -0.028734 -0.029351 0.004742 -0.010252 0.001975 -0.000049 9 C -0.004839 0.006003 -0.000095 0.000001 -0.001513 0.000052 10 H -0.000029 -0.000198 -0.000028 0.000019 0.006567 0.000042 11 H 0.004652 -0.000047 0.000004 -0.000030 0.000061 -0.000001 12 H -0.000133 -0.000013 -0.000003 -0.000001 -0.000137 -0.000001 13 C -0.006291 -0.005000 0.000107 0.005140 0.000029 -0.000007 14 H -0.000028 -0.000035 -0.000005 0.002491 0.000265 0.000001 15 H -0.000084 0.003649 -0.000100 0.001026 -0.000004 -0.000001 16 H 0.005080 -0.000067 -0.000003 -0.000109 -0.000010 0.000000 17 C 0.363180 0.365297 -0.000159 0.000181 -0.000021 0.000002 18 H -0.030406 -0.030939 -0.000002 -0.000002 0.000000 0.000000 19 H 0.587836 -0.030416 0.000003 -0.000006 0.000001 -0.000000 20 H -0.030416 0.582836 -0.000008 -0.000011 -0.000001 -0.000000 21 H 0.000003 -0.000008 0.599378 -0.036291 0.006170 -0.004685 22 H -0.000006 -0.000011 -0.036291 0.609624 -0.003738 -0.002409 23 H 0.000001 -0.000001 0.006170 -0.003738 0.610310 -0.035016 24 H -0.000000 -0.000000 -0.004685 -0.002409 -0.035016 0.610951 25 O -0.000000 0.000000 0.010700 0.000147 0.003410 -0.003091 26 C 0.000000 -0.000000 0.000488 -0.000038 0.000083 0.001482 27 H 0.000000 -0.000000 -0.000628 -0.000023 -0.000459 0.003433 28 H -0.000000 0.000000 0.000083 0.000001 0.000062 0.000044 29 H -0.000000 -0.000000 -0.000021 -0.000000 0.000005 -0.000093 30 H -0.000000 0.000000 0.000345 -0.000130 0.000182 -0.003549 31 H -0.000001 -0.000004 0.000090 -0.000030 0.001920 -0.000038 32 C -0.000000 -0.000000 -0.000058 0.000006 -0.000112 -0.000160 33 H 0.000000 0.000000 0.000001 -0.000000 -0.000004 -0.000002 34 H 0.000000 0.000000 -0.000001 -0.000000 -0.000006 0.000003 35 H 0.000000 -0.000000 -0.000009 0.000000 -0.000012 0.000000 36 H 0.000003 -0.000052 0.002650 -0.000112 0.000055 -0.000033 37 H -0.000213 0.000128 -0.000105 -0.000151 -0.000030 0.000014 25 26 27 28 29 30 1 C -0.002043 0.000013 -0.000049 0.000038 0.000012 0.006428 2 C -0.054595 0.005878 -0.000345 0.000335 -0.000220 -0.044173 3 C 0.219679 -0.035367 -0.004767 -0.011443 0.005598 0.358054 4 C -0.050119 -0.004613 0.004379 -0.001514 -0.000081 -0.061476 5 C -0.002390 -0.000213 0.000551 0.000080 -0.000020 0.005814 6 C -0.002456 0.000034 0.000021 -0.000011 0.000004 -0.000293 7 H -0.000067 0.000002 0.000000 -0.000000 -0.000000 0.000012 8 C -0.000002 0.000000 -0.000000 -0.000000 0.000000 -0.000017 9 C -0.000002 0.000000 0.000000 0.000000 -0.000000 0.000011 10 H 0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.000008 11 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 12 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 13 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 14 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 15 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 16 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 17 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 18 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 19 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 20 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 21 H 0.010700 0.000488 -0.000628 0.000083 -0.000021 0.000345 22 H 0.000147 -0.000038 -0.000023 0.000001 -0.000000 -0.000130 23 H 0.003410 0.000083 -0.000459 0.000062 0.000005 0.000182 24 H -0.003091 0.001482 0.003433 0.000044 -0.000093 -0.003549 25 O 8.234065 0.258687 -0.039601 -0.037731 -0.034427 -0.041597 26 C 0.258687 4.872910 0.358962 0.359958 0.385228 -0.009418 27 H -0.039601 0.358962 0.638315 -0.052707 -0.036900 -0.001797 28 H -0.037731 0.359958 -0.052707 0.632081 -0.032558 0.015424 29 H -0.034427 0.385228 -0.036900 -0.032558 0.558142 -0.000009 30 H -0.041597 -0.009418 -0.001797 0.015424 -0.000009 0.680545 31 H 0.003362 -0.000206 0.000014 -0.000010 0.000005 -0.002913 32 C -0.001522 0.000218 0.000034 -0.000218 -0.000002 -0.007319 33 H -0.000446 -0.000060 -0.000001 0.000098 0.000002 0.005312 34 H 0.000222 0.000001 0.000000 -0.000003 -0.000001 -0.000097 35 H 0.010276 -0.000377 0.000039 -0.000023 0.000004 -0.000067 36 H 0.007470 -0.000244 0.000020 0.000011 -0.000002 0.000156 37 H 0.000072 0.000002 -0.000000 0.000001 -0.000000 -0.000124 31 32 33 34 35 36 1 C -0.048187 -0.048598 0.004768 -0.004227 -0.005125 0.366432 2 C 0.366186 0.362145 -0.029289 -0.030100 -0.032180 -0.040646 3 C -0.045137 -0.039864 -0.003043 0.004710 -0.009185 -0.010004 4 C -0.000220 0.005657 -0.000037 -0.000116 0.000288 -0.000058 5 C -0.000193 0.000272 0.000002 -0.000003 -0.000002 -0.001242 6 C -0.001497 0.003636 -0.000134 0.000038 0.000023 -0.029292 7 H -0.000107 -0.000154 0.000003 -0.000001 -0.000004 -0.008373 8 C 0.000640 0.000062 -0.000001 -0.000003 -0.000002 0.004203 9 C 0.001632 -0.000052 0.000003 0.000007 -0.000001 0.000030 10 H 0.000599 0.000022 -0.000000 -0.000000 -0.000000 -0.000017 11 H 0.000106 -0.000002 0.000000 -0.000000 0.000000 0.000004 12 H 0.003549 0.000114 -0.000008 0.000072 -0.000004 -0.000060 13 C -0.000044 0.000001 -0.000000 0.000000 -0.000000 -0.000146 14 H -0.000002 -0.000000 0.000000 -0.000000 -0.000000 -0.000001 15 H -0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000006 16 H 0.000002 -0.000000 0.000000 -0.000000 0.000000 0.000003 17 C 0.000100 -0.000002 0.000000 -0.000004 0.000000 0.000159 18 H -0.000045 -0.000002 -0.000000 -0.000008 -0.000000 -0.000200 19 H -0.000001 -0.000000 0.000000 0.000000 0.000000 0.000003 20 H -0.000004 -0.000000 0.000000 0.000000 -0.000000 -0.000052 21 H 0.000090 -0.000058 0.000001 -0.000001 -0.000009 0.002650 22 H -0.000030 0.000006 -0.000000 -0.000000 0.000000 -0.000112 23 H 0.001920 -0.000112 -0.000004 -0.000006 -0.000012 0.000055 24 H -0.000038 -0.000160 -0.000002 0.000003 0.000000 -0.000033 25 O 0.003362 -0.001522 -0.000446 0.000222 0.010276 0.007470 26 C -0.000206 0.000218 -0.000060 0.000001 -0.000377 -0.000244 27 H 0.000014 0.000034 -0.000001 0.000000 0.000039 0.000020 28 H -0.000010 -0.000218 0.000098 -0.000003 -0.000023 0.000011 29 H 0.000005 -0.000002 0.000002 -0.000001 0.000004 -0.000002 30 H -0.002913 -0.007319 0.005312 -0.000097 -0.000067 0.000156 31 H 0.637727 -0.040797 -0.003139 -0.003606 0.005516 0.006436 32 C -0.040797 5.116537 0.364563 0.367069 0.375212 -0.005191 33 H -0.003139 0.364563 0.591291 -0.031563 -0.029549 0.000004 34 H -0.003606 0.367069 -0.031563 0.589452 -0.030569 -0.000311 35 H 0.005516 0.375212 -0.029549 -0.030569 0.550203 0.005518 36 H 0.006436 -0.005191 0.000004 -0.000311 0.005518 0.593105 37 H -0.005468 -0.003183 -0.000055 0.004683 -0.000419 -0.036827 37 1 C 0.362185 2 C -0.036933 3 C 0.005028 4 C 0.000024 5 C 0.005157 6 C -0.038041 7 H -0.000389 8 C -0.006406 9 C -0.000630 10 H 0.000088 11 H -0.000087 12 H 0.000876 13 C 0.000149 14 H 0.000001 15 H -0.000001 16 H -0.000005 17 C 0.001093 18 H 0.006385 19 H -0.000213 20 H 0.000128 21 H -0.000105 22 H -0.000151 23 H -0.000030 24 H 0.000014 25 O 0.000072 26 C 0.000002 27 H -0.000000 28 H 0.000001 29 H -0.000000 30 H -0.000124 31 H -0.005468 32 C -0.003183 33 H -0.000055 34 H 0.004683 35 H -0.000419 36 H -0.036827 37 H 0.616565 Mulliken charges: 1 1 C -0.284993 2 C -0.094657 3 C 0.154300 4 C -0.286936 5 C -0.281510 6 C -0.075438 7 H 0.113410 8 C 0.102658 9 C -0.455420 10 H 0.142191 11 H 0.134804 12 H 0.145364 13 C -0.451162 14 H 0.141582 15 H 0.137603 16 H 0.135292 17 C -0.449770 18 H 0.142912 19 H 0.135486 20 H 0.137301 21 H 0.143866 22 H 0.131579 23 H 0.133560 24 H 0.129132 25 O -0.478002 26 C -0.193409 27 H 0.131508 28 H 0.127999 29 H 0.155334 30 H 0.100702 31 H 0.123761 32 C -0.448311 33 H 0.131284 34 H 0.134361 35 H 0.160449 36 H 0.146553 37 H 0.126616 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011824 2 C 0.029104 3 C 0.255003 4 C -0.024244 5 C -0.006065 6 C 0.037971 8 C 0.102658 9 C -0.033061 13 C -0.036685 17 C -0.034070 25 O -0.478002 26 C 0.221432 32 C -0.022217 APT charges: 1 1 C 0.066575 2 C 0.077631 3 C 0.509027 4 C 0.036404 5 C 0.082371 6 C 0.109807 7 H -0.088852 8 C 0.117805 9 C 0.035163 10 H -0.020813 11 H -0.038591 12 H -0.020639 13 C 0.047606 14 H -0.024864 15 H -0.024686 16 H -0.036293 17 C 0.045816 18 H -0.017922 19 H -0.037336 20 H -0.026041 21 H -0.034168 22 H -0.039938 23 H -0.034077 24 H -0.060664 25 O -0.771075 26 C 0.559925 27 H -0.070511 28 H -0.072541 29 H -0.031772 30 H -0.106689 31 H -0.053435 32 C 0.069411 33 H -0.041228 34 H -0.033685 35 H 0.000945 36 H -0.030664 37 H -0.042000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006089 2 C 0.024196 3 C 0.402337 4 C -0.058337 5 C 0.008265 6 C 0.020954 8 C 0.117805 9 C -0.044880 13 C -0.038237 17 C -0.035483 25 O -0.771075 26 C 0.385101 32 C -0.004557 Electronic spatial extent (au): = 2944.6610 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2425 Y= -0.6341 Z= 0.7711 Tot= 1.0274 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.9794 YY= -84.3567 ZZ= -84.7175 XY= 2.8718 XZ= -1.4015 YZ= 0.2534 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7051 YY= -0.6721 ZZ= -1.0330 XY= 2.8718 XZ= -1.4015 YZ= 0.2534 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -33.9702 YYY= -3.3279 ZZZ= -4.4207 XYY= -7.5938 XXY= -11.1002 XXZ= 1.9375 XZZ= -5.6908 YZZ= -1.6604 YYZ= -0.9988 XYZ= -0.5259 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2570.7677 YYYY= -914.7202 ZZZZ= -426.8263 XXXY= 48.9310 XXXZ= 24.6272 YYYX= 19.1342 YYYZ= -0.5361 ZZZX= 4.8943 ZZZY= 2.6498 XXYY= -599.7377 XXZZ= -511.1681 YYZZ= -225.1545 XXYZ= 9.7177 YYXZ= 3.9682 ZZXY= -1.9589 N-N= 9.178242670773D+02 E-N=-3.102969781197D+03 KE= 5.415911389662D+02 Exact polarizability: 147.441 1.112 122.884 0.040 0.753 111.536 Approx polarizability: 179.703 3.054 171.134 2.362 0.779 173.090 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 --- -6.1002 -0.0006 0.0003 0.0005 1.0417 8.5711 Low frequencies --- 39.4955 60.2490 83.2319 Diagonal vibrational polarizability: 13.2376385 10.6888402 4.7469857 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 -- 39.4668 60.2466 83.2296 Red. masses -- 2.6332 2.6105 2.5727 Frc consts -- 0.0024 0.0056 0.0105 IR Inten -- 0.0729 0.8687 1.1252 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.04 0.02 -0.01 -0.04 0.03 0.04 -0.05 2 6 0.00 -0.02 0.05 0.01 -0.04 -0.04 0.01 0.04 -0.06 3 6 0.01 -0.04 0.00 0.04 -0.05 -0.03 0.03 0.03 0.00 4 6 0.02 -0.04 -0.07 0.04 -0.06 -0.09 0.04 0.03 -0.07 5 6 -0.01 0.02 -0.10 0.05 -0.01 -0.09 -0.02 0.05 -0.12 6 6 -0.00 0.04 -0.03 0.04 0.01 -0.03 0.02 0.04 -0.05 7 1 0.00 0.08 -0.03 0.08 0.04 -0.03 0.06 0.07 -0.04 8 6 -0.01 0.01 -0.01 0.01 0.02 0.02 -0.01 -0.02 0.02 9 6 -0.02 0.18 -0.07 -0.04 0.01 0.02 -0.05 -0.06 0.04 10 1 -0.09 0.30 -0.02 -0.07 0.02 -0.00 -0.08 -0.07 0.00 11 1 -0.03 0.15 -0.04 -0.06 0.01 0.06 -0.06 -0.09 0.07 12 1 0.07 0.22 -0.20 -0.03 0.02 0.01 -0.03 -0.05 0.06 13 6 -0.09 -0.03 0.17 0.02 0.03 0.05 -0.05 -0.04 0.01 14 1 -0.16 0.08 0.24 -0.00 0.02 0.02 -0.11 -0.05 -0.04 15 1 -0.09 -0.15 0.22 0.07 0.03 0.04 -0.02 -0.00 -0.00 16 1 -0.09 -0.05 0.18 0.01 0.03 0.09 -0.07 -0.08 0.07 17 6 0.07 -0.13 -0.09 0.03 0.03 0.06 0.05 -0.01 0.10 18 1 0.08 -0.14 -0.29 0.02 0.03 0.04 0.07 0.00 0.12 19 1 0.04 -0.06 -0.04 0.01 0.05 0.10 0.03 -0.05 0.15 20 1 0.15 -0.29 -0.02 0.09 0.04 0.07 0.09 0.03 0.10 21 1 -0.02 0.09 -0.10 0.05 0.03 -0.11 -0.06 0.14 -0.11 22 1 -0.01 0.00 -0.17 0.05 -0.01 -0.13 -0.05 0.01 -0.20 23 1 0.05 -0.08 -0.07 0.04 -0.12 -0.08 0.08 -0.00 -0.10 24 1 0.03 -0.05 -0.09 0.03 -0.07 -0.15 0.04 0.03 -0.06 25 8 -0.00 0.01 0.01 -0.01 -0.06 0.01 -0.08 0.04 0.09 26 6 0.02 -0.02 -0.03 -0.16 0.17 0.17 0.06 -0.14 0.14 27 1 0.04 -0.03 -0.11 -0.33 0.18 0.47 0.22 -0.15 -0.17 28 1 0.03 -0.09 0.01 -0.15 0.50 0.04 0.21 -0.41 0.35 29 1 -0.00 0.03 -0.01 -0.10 0.02 0.13 -0.14 0.01 0.28 30 1 0.03 -0.08 0.02 0.08 -0.07 -0.00 0.11 0.03 0.06 31 1 0.01 -0.06 0.05 0.01 -0.03 -0.04 0.00 0.09 -0.06 32 6 -0.01 -0.02 0.11 -0.02 -0.06 -0.03 -0.02 0.02 -0.11 33 1 -0.00 -0.07 0.12 -0.02 -0.08 -0.03 -0.04 0.02 -0.12 34 1 -0.01 -0.01 0.15 -0.04 -0.05 -0.03 -0.04 0.03 -0.12 35 1 -0.01 0.02 0.11 -0.01 -0.07 -0.03 -0.00 -0.02 -0.11 36 1 0.01 0.10 0.03 0.02 -0.02 -0.04 0.04 0.05 -0.06 37 1 0.01 0.05 0.10 -0.00 0.00 -0.03 0.03 0.04 -0.03 4 5 6 A A A Frequencies -- 120.5373 159.6492 196.6892 Red. masses -- 2.4133 1.9506 2.3546 Frc consts -- 0.0207 0.0293 0.0537 IR Inten -- 0.5307 0.0634 1.2047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.11 -0.10 -0.04 -0.00 -0.08 -0.03 -0.01 -0.02 2 6 0.07 -0.05 -0.03 0.04 0.02 -0.02 0.03 0.02 0.02 3 6 0.01 -0.01 -0.01 0.05 0.02 0.01 0.10 -0.01 0.07 4 6 -0.04 -0.05 -0.04 0.05 0.03 0.03 0.08 -0.02 0.05 5 6 0.01 -0.08 0.00 -0.03 0.01 -0.04 -0.00 -0.02 -0.01 6 6 0.00 -0.07 -0.03 -0.04 -0.00 -0.05 -0.03 -0.01 -0.02 7 1 0.04 -0.11 -0.01 -0.01 -0.01 -0.04 -0.03 -0.01 -0.02 8 6 -0.03 0.03 0.01 -0.07 -0.00 -0.00 -0.05 -0.01 -0.01 9 6 -0.08 0.05 -0.00 -0.10 -0.02 0.00 -0.06 -0.01 -0.01 10 1 -0.12 0.06 -0.01 -0.14 -0.00 -0.02 -0.08 0.00 -0.01 11 1 -0.10 0.03 0.03 -0.11 -0.07 0.03 -0.07 -0.04 0.01 12 1 -0.06 0.06 -0.03 -0.05 -0.00 0.01 -0.04 -0.00 -0.01 13 6 0.05 0.08 0.05 -0.09 -0.01 0.01 -0.05 -0.01 -0.00 14 1 0.06 0.06 0.04 -0.11 -0.01 -0.01 -0.05 -0.00 0.01 15 1 0.12 0.07 0.06 -0.07 -0.01 0.01 -0.06 -0.02 0.00 16 1 0.03 0.14 0.10 -0.09 -0.02 0.03 -0.05 -0.01 -0.01 17 6 -0.07 0.07 0.01 -0.04 0.01 0.05 -0.05 0.00 0.01 18 1 -0.13 0.05 0.01 -0.04 0.01 0.06 -0.05 -0.00 0.02 19 1 -0.09 0.12 0.03 -0.06 -0.01 0.08 -0.05 0.01 0.02 20 1 -0.04 0.08 0.02 -0.01 0.04 0.04 -0.03 0.01 0.01 21 1 0.05 -0.13 -0.02 -0.09 0.03 0.00 -0.06 -0.01 0.03 22 1 0.02 -0.06 0.07 -0.04 -0.01 -0.09 0.01 -0.02 -0.06 23 1 -0.06 -0.10 -0.01 0.10 0.05 -0.01 0.13 -0.03 0.02 24 1 -0.08 -0.03 -0.08 0.06 0.03 0.08 0.06 -0.00 0.08 25 8 -0.05 0.08 0.03 0.09 -0.04 -0.01 0.15 0.02 0.03 26 6 -0.01 0.02 -0.00 0.10 -0.04 0.01 0.05 0.14 -0.06 27 1 0.03 -0.03 -0.33 0.13 0.05 0.45 -0.09 0.03 -0.41 28 1 0.14 -0.21 0.19 -0.13 0.21 -0.26 0.22 -0.01 0.12 29 1 -0.16 0.26 0.11 0.31 -0.40 -0.15 -0.07 0.51 0.03 30 1 0.05 0.01 0.02 0.03 0.04 -0.00 0.07 -0.03 0.05 31 1 0.14 -0.12 -0.07 0.10 0.00 -0.05 0.04 0.13 -0.01 32 6 0.16 0.03 0.08 0.06 0.05 0.07 -0.12 -0.09 -0.05 33 1 0.23 0.05 0.13 0.19 0.09 0.16 -0.02 -0.03 0.02 34 1 0.24 -0.02 0.08 0.08 0.02 -0.04 -0.23 -0.05 -0.27 35 1 0.10 0.13 0.11 -0.07 0.05 0.16 -0.22 -0.31 0.05 36 1 -0.11 -0.22 -0.04 -0.09 -0.05 -0.04 -0.07 -0.04 0.02 37 1 -0.07 -0.10 -0.23 -0.04 -0.01 -0.15 -0.03 -0.02 -0.08 7 8 9 A A A Frequencies -- 221.9237 229.5373 236.4653 Red. masses -- 1.1905 1.1001 1.9463 Frc consts -- 0.0345 0.0342 0.0641 IR Inten -- 0.0988 0.0059 3.0460 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.02 0.00 -0.01 0.02 -0.02 0.06 2 6 0.01 -0.00 0.02 -0.01 0.01 -0.00 0.01 -0.00 0.06 3 6 0.03 -0.00 0.03 -0.00 0.01 -0.00 -0.00 0.01 0.07 4 6 0.01 -0.02 0.01 -0.00 0.01 0.01 -0.04 -0.05 -0.05 5 6 -0.01 -0.02 -0.02 0.03 0.00 0.03 -0.02 -0.02 -0.04 6 6 -0.01 -0.02 -0.01 0.00 0.01 -0.01 0.01 -0.03 0.01 7 1 -0.02 -0.01 -0.01 -0.01 0.01 -0.01 -0.00 0.01 -0.00 8 6 -0.02 -0.01 -0.01 0.00 0.00 -0.01 0.02 -0.01 -0.01 9 6 -0.04 0.00 -0.01 -0.03 -0.03 -0.00 -0.02 -0.00 -0.01 10 1 -0.03 -0.01 -0.01 -0.20 0.04 -0.09 -0.04 -0.00 -0.03 11 1 -0.05 0.04 -0.01 -0.07 -0.22 0.09 -0.04 0.01 0.02 12 1 -0.07 -0.01 -0.03 0.13 0.04 -0.00 -0.03 -0.01 -0.03 13 6 0.00 0.01 0.00 0.01 -0.00 -0.04 0.08 0.03 0.01 14 1 -0.02 -0.01 -0.03 0.13 0.05 0.11 0.06 -0.03 -0.06 15 1 0.06 0.03 -0.00 -0.18 -0.08 -0.01 0.21 0.07 -0.00 16 1 -0.02 0.02 0.06 0.07 0.02 -0.25 0.04 0.08 0.11 17 6 -0.04 0.01 -0.01 0.03 -0.00 0.01 -0.02 0.00 -0.03 18 1 -0.04 0.01 0.02 -0.16 -0.12 -0.39 -0.11 -0.05 -0.16 19 1 -0.03 -0.00 -0.04 -0.15 0.33 0.29 -0.07 0.14 0.03 20 1 -0.07 0.03 -0.03 0.43 -0.23 0.16 0.10 -0.08 0.02 21 1 -0.03 0.01 -0.01 0.05 -0.06 0.03 -0.00 0.02 -0.07 22 1 -0.02 -0.02 -0.04 0.06 0.03 0.09 -0.04 -0.04 -0.05 23 1 0.04 -0.03 -0.00 -0.03 0.01 0.03 -0.03 -0.14 -0.03 24 1 0.00 -0.01 0.01 0.00 0.01 -0.00 -0.07 -0.04 -0.11 25 8 0.03 0.03 0.03 -0.00 0.00 -0.00 -0.05 0.14 0.09 26 6 0.03 0.02 -0.00 0.00 0.00 0.00 0.03 -0.00 -0.05 27 1 0.05 0.03 0.06 0.00 -0.00 -0.00 0.15 0.08 0.20 28 1 -0.03 0.04 -0.06 0.01 -0.00 0.01 -0.25 0.04 -0.26 29 1 0.09 -0.04 -0.04 -0.01 0.01 0.01 0.26 -0.26 -0.21 30 1 0.03 -0.01 0.04 -0.01 0.01 -0.00 0.05 -0.03 0.11 31 1 -0.01 0.03 0.03 0.00 0.01 -0.01 -0.02 0.07 0.06 32 6 0.01 -0.01 -0.04 -0.01 0.01 0.01 -0.02 -0.04 -0.08 33 1 -0.40 -0.29 -0.31 -0.07 -0.05 -0.03 0.11 0.16 -0.02 34 1 0.00 0.06 0.48 -0.02 0.02 0.10 -0.03 -0.07 -0.39 35 1 0.42 0.19 -0.36 0.05 0.05 -0.04 -0.14 -0.26 0.03 36 1 -0.01 0.01 0.03 -0.02 -0.02 -0.00 0.02 0.01 0.06 37 1 0.01 -0.01 0.02 -0.03 0.01 -0.03 0.02 -0.02 0.08 10 11 12 A A A Frequencies -- 256.8250 272.6706 281.4378 Red. masses -- 1.8368 2.0988 1.5016 Frc consts -- 0.0714 0.0919 0.0701 IR Inten -- 1.5139 0.5622 0.3434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 -0.08 0.05 0.02 0.11 -0.02 -0.01 -0.03 2 6 0.01 -0.01 -0.03 0.01 -0.02 0.06 -0.01 0.01 -0.02 3 6 0.02 -0.00 0.02 0.00 -0.04 0.01 0.01 0.01 -0.02 4 6 -0.00 -0.03 -0.04 0.00 -0.05 -0.02 0.03 0.02 -0.02 5 6 0.03 -0.01 -0.02 -0.03 0.00 -0.04 -0.04 0.01 -0.06 6 6 0.01 0.02 0.02 -0.02 0.01 0.03 -0.01 -0.00 0.01 7 1 0.07 0.00 0.04 -0.01 0.05 0.03 0.03 0.02 0.03 8 6 0.01 0.03 0.04 -0.04 0.02 0.02 -0.01 -0.01 0.05 9 6 0.15 0.03 0.06 0.02 0.03 0.03 0.11 -0.04 0.07 10 1 0.11 0.11 0.10 -0.03 0.09 0.04 0.41 -0.21 0.19 11 1 0.20 -0.12 -0.01 0.03 -0.05 0.01 0.19 0.22 -0.14 12 1 0.29 0.09 0.10 0.11 0.07 0.03 -0.15 -0.15 0.18 13 6 -0.08 -0.03 0.00 -0.08 0.00 -0.02 0.02 0.01 0.05 14 1 0.04 0.11 0.23 0.05 0.11 0.18 -0.03 -0.04 -0.03 15 1 -0.41 -0.17 0.05 -0.37 -0.11 0.02 0.14 0.06 0.03 16 1 0.03 -0.08 -0.31 0.02 -0.02 -0.31 -0.02 0.03 0.17 17 6 -0.01 0.03 0.02 -0.11 0.05 -0.02 -0.09 -0.01 -0.04 18 1 0.03 0.05 0.15 -0.17 0.02 -0.03 -0.28 -0.12 -0.33 19 1 0.04 -0.06 -0.06 -0.11 0.13 -0.04 -0.18 0.29 0.06 20 1 -0.13 0.10 -0.02 -0.11 0.04 -0.01 0.11 -0.21 0.07 21 1 0.06 -0.01 -0.04 -0.05 0.08 -0.05 -0.09 0.10 -0.05 22 1 0.03 0.00 -0.00 -0.04 -0.02 -0.12 -0.08 -0.03 -0.14 23 1 -0.01 -0.07 -0.03 0.02 -0.10 -0.02 0.09 0.07 -0.06 24 1 -0.01 -0.03 -0.07 -0.01 -0.05 -0.05 0.04 0.02 0.06 25 8 -0.03 0.08 0.04 0.04 -0.07 -0.01 0.02 -0.01 -0.02 26 6 0.01 0.01 -0.03 -0.01 -0.01 0.01 0.01 0.01 0.01 27 1 0.07 0.04 0.07 -0.06 -0.04 -0.04 -0.01 -0.00 -0.01 28 1 -0.12 0.01 -0.13 0.06 -0.00 0.06 0.04 0.01 0.03 29 1 0.12 -0.10 -0.11 -0.05 0.06 0.04 -0.02 0.03 0.03 30 1 0.06 -0.01 0.05 -0.02 -0.06 -0.00 0.00 0.00 -0.02 31 1 0.07 0.02 -0.07 -0.04 -0.03 0.10 0.01 0.01 -0.03 32 6 -0.04 -0.04 -0.01 0.15 0.04 -0.12 -0.01 0.02 0.01 33 1 -0.09 -0.13 -0.03 0.15 0.29 -0.16 -0.01 -0.01 0.02 34 1 -0.08 -0.00 0.07 0.28 -0.07 -0.27 -0.01 0.02 0.05 35 1 0.01 -0.03 -0.04 0.16 -0.04 -0.12 -0.01 0.05 0.01 36 1 -0.12 -0.22 -0.03 0.08 0.16 0.07 -0.03 -0.06 -0.02 37 1 -0.14 -0.02 -0.24 0.09 0.01 0.23 -0.04 0.00 -0.07 13 14 15 A A A Frequencies -- 297.5125 313.1658 343.1307 Red. masses -- 1.9011 1.2839 2.0519 Frc consts -- 0.0991 0.0742 0.1423 IR Inten -- 1.1195 0.2986 0.3109 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.05 0.02 0.01 0.01 -0.00 0.03 -0.02 0.01 2 6 0.01 0.04 -0.02 0.01 0.01 -0.01 0.03 -0.02 0.00 3 6 0.03 0.03 -0.07 0.01 0.02 -0.03 0.01 0.01 -0.04 4 6 -0.03 -0.00 -0.06 -0.05 -0.01 -0.01 -0.10 -0.06 -0.02 5 6 0.04 -0.04 0.01 -0.04 -0.00 -0.00 -0.02 -0.04 0.05 6 6 -0.00 -0.02 0.01 -0.01 -0.01 0.03 -0.01 -0.02 0.04 7 1 -0.01 -0.01 0.00 0.00 -0.02 0.04 -0.01 -0.05 0.05 8 6 -0.01 -0.03 0.00 -0.00 -0.00 0.02 -0.02 0.02 0.02 9 6 -0.06 -0.06 0.01 0.06 0.01 0.03 0.01 0.12 -0.01 10 1 -0.00 -0.14 -0.02 -0.30 0.26 -0.05 0.22 0.05 0.13 11 1 -0.06 0.01 0.02 0.04 -0.45 0.14 0.04 0.42 -0.13 12 1 -0.14 -0.10 0.04 0.49 0.20 0.01 -0.22 0.02 -0.09 13 6 0.05 0.00 0.07 0.02 0.01 -0.00 -0.09 -0.02 -0.12 14 1 0.26 0.13 0.35 -0.10 -0.10 -0.20 -0.16 -0.11 -0.27 15 1 -0.19 -0.22 0.16 0.24 0.16 -0.06 -0.09 0.17 -0.20 16 1 0.14 0.12 -0.24 -0.06 0.01 0.24 -0.09 -0.16 -0.05 17 6 -0.09 -0.02 -0.06 -0.05 -0.00 -0.03 0.04 0.01 0.07 18 1 -0.09 -0.01 0.03 -0.08 -0.02 -0.03 0.02 -0.00 -0.04 19 1 -0.02 -0.04 -0.20 -0.03 0.03 -0.07 -0.04 0.06 0.20 20 1 -0.25 0.01 -0.10 -0.09 -0.03 -0.03 0.20 -0.03 0.11 21 1 0.12 -0.15 -0.02 -0.04 0.05 -0.02 0.05 -0.07 0.01 22 1 0.09 0.02 0.12 -0.07 -0.02 -0.04 -0.02 -0.03 0.10 23 1 -0.08 -0.04 -0.03 -0.07 -0.07 0.01 -0.17 -0.15 0.04 24 1 -0.08 0.02 -0.11 -0.09 0.01 -0.06 -0.17 -0.02 -0.13 25 8 0.01 0.05 -0.06 0.03 -0.01 -0.04 0.03 0.05 -0.06 26 6 0.08 0.01 0.09 0.04 -0.00 0.04 0.09 0.02 0.07 27 1 0.16 0.04 0.15 0.05 0.00 0.05 0.16 0.05 0.12 28 1 0.14 0.04 0.12 0.10 0.02 0.07 0.16 0.05 0.11 29 1 -0.01 -0.11 0.14 -0.02 -0.02 0.08 -0.00 -0.08 0.13 30 1 0.02 0.03 -0.07 -0.02 0.04 -0.05 -0.02 0.04 -0.07 31 1 -0.02 0.03 0.01 0.02 0.01 -0.01 0.01 -0.03 0.02 32 6 -0.07 -0.01 0.04 -0.03 -0.01 0.01 -0.01 -0.05 -0.00 33 1 -0.03 -0.09 0.09 -0.03 -0.06 0.01 -0.01 -0.08 0.00 34 1 -0.15 0.04 0.04 -0.07 0.02 0.02 -0.05 -0.03 -0.02 35 1 -0.12 -0.04 0.08 -0.02 -0.03 0.01 -0.01 -0.10 0.01 36 1 0.11 0.14 -0.02 0.02 0.01 -0.01 0.03 0.01 0.01 37 1 0.12 0.01 0.10 0.03 -0.00 0.00 0.06 -0.03 0.03 16 17 18 A A A Frequencies -- 366.2586 383.3161 394.8949 Red. masses -- 2.0274 2.4587 2.2419 Frc consts -- 0.1602 0.2128 0.2060 IR Inten -- 0.1261 1.3418 1.2605 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.01 0.02 -0.12 -0.07 0.04 -0.01 -0.02 0.07 2 6 -0.05 0.04 0.06 -0.08 0.06 0.07 -0.05 0.02 0.03 3 6 0.01 -0.02 0.01 -0.02 0.02 0.01 -0.00 -0.02 -0.06 4 6 -0.00 -0.06 -0.06 -0.01 0.00 -0.05 0.14 0.06 -0.04 5 6 0.13 -0.01 0.03 -0.07 -0.04 -0.10 0.14 -0.09 -0.00 6 6 -0.01 0.07 0.02 -0.03 -0.04 0.02 0.01 -0.03 -0.02 7 1 -0.02 0.12 0.01 -0.03 0.05 -0.00 0.01 0.06 -0.03 8 6 -0.01 0.05 0.00 0.02 -0.07 0.02 -0.02 -0.07 0.01 9 6 -0.02 -0.07 0.05 0.01 0.07 -0.03 0.02 0.05 -0.03 10 1 0.01 -0.18 -0.04 -0.02 0.19 0.06 -0.05 0.21 0.06 11 1 -0.03 -0.08 0.07 0.00 0.12 -0.02 0.03 -0.00 -0.05 12 1 -0.08 -0.10 0.17 0.04 0.09 -0.20 0.14 0.11 -0.16 13 6 -0.06 0.03 0.01 0.16 -0.02 -0.03 -0.04 -0.09 -0.02 14 1 -0.16 -0.02 -0.12 0.38 -0.04 0.10 -0.14 -0.15 -0.16 15 1 0.09 0.11 -0.03 0.02 -0.06 -0.01 0.08 0.02 -0.06 16 1 -0.11 -0.01 0.18 0.21 0.13 -0.25 -0.09 -0.15 0.14 17 6 0.04 -0.06 -0.08 0.04 -0.05 0.08 -0.10 0.02 0.05 18 1 0.13 -0.02 -0.13 0.09 -0.02 0.19 -0.22 -0.04 0.10 19 1 0.09 -0.12 -0.16 0.04 -0.14 0.11 -0.12 0.12 0.07 20 1 -0.07 -0.16 -0.06 0.04 0.04 0.05 -0.05 0.10 0.03 21 1 0.25 -0.18 -0.01 -0.10 0.07 -0.10 0.20 -0.30 0.00 22 1 0.22 0.09 0.17 -0.12 -0.08 -0.15 0.21 0.00 0.18 23 1 -0.10 -0.20 0.02 0.07 -0.02 -0.09 0.20 0.32 -0.11 24 1 -0.06 -0.05 -0.23 -0.03 0.03 0.00 0.26 0.03 0.21 25 8 0.04 -0.01 -0.01 0.06 -0.03 -0.04 -0.06 0.06 -0.03 26 6 0.04 0.01 0.03 0.05 0.01 0.03 -0.02 0.01 0.01 27 1 0.04 0.01 0.03 0.02 0.01 0.03 0.05 0.03 0.03 28 1 0.08 0.02 0.05 0.13 0.04 0.08 -0.02 -0.00 0.01 29 1 0.00 0.00 0.05 -0.02 0.02 0.08 -0.04 -0.05 0.02 30 1 -0.01 -0.11 0.01 -0.08 -0.07 -0.01 0.03 -0.13 -0.02 31 1 -0.04 0.06 0.05 -0.09 0.09 0.07 -0.09 0.01 0.06 32 6 0.02 0.08 -0.05 -0.04 0.11 -0.01 -0.02 0.04 0.00 33 1 -0.01 0.22 -0.09 -0.06 0.19 -0.04 -0.00 0.09 0.01 34 1 0.11 0.01 -0.09 0.02 0.07 -0.02 0.01 0.02 -0.03 35 1 0.06 0.07 -0.07 -0.01 0.12 -0.03 -0.03 0.05 0.01 36 1 -0.21 -0.18 0.10 -0.21 -0.24 0.12 0.01 0.02 0.06 37 1 -0.20 0.02 -0.16 -0.17 -0.05 -0.17 0.02 -0.03 0.09 19 20 21 A A A Frequencies -- 401.1016 435.0206 453.4028 Red. masses -- 2.3171 2.3617 2.0847 Frc consts -- 0.2196 0.2633 0.2525 IR Inten -- 0.3949 1.4122 0.5387 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.03 0.04 0.08 -0.04 -0.00 0.05 -0.01 2 6 -0.02 -0.01 0.06 -0.01 0.10 -0.08 -0.01 -0.00 -0.02 3 6 -0.03 0.01 0.00 0.06 0.02 0.06 0.02 -0.02 -0.01 4 6 -0.06 -0.00 0.01 -0.05 -0.09 -0.04 0.02 -0.04 0.01 5 6 -0.03 -0.01 0.01 0.04 -0.04 0.03 -0.03 -0.12 -0.01 6 6 -0.02 -0.01 -0.06 -0.01 -0.01 0.00 -0.13 -0.04 -0.07 7 1 -0.10 -0.00 -0.09 -0.02 -0.03 0.01 -0.11 -0.03 -0.07 8 6 0.04 -0.00 -0.13 0.01 -0.05 -0.01 -0.12 0.04 -0.03 9 6 0.09 -0.08 -0.12 0.03 0.03 -0.05 0.07 -0.02 0.02 10 1 0.12 -0.13 -0.15 0.07 0.07 0.04 0.15 -0.01 0.09 11 1 0.11 -0.12 -0.17 0.05 0.11 -0.09 0.17 -0.15 -0.17 12 1 0.09 -0.08 -0.02 0.01 0.02 -0.13 0.18 0.03 0.19 13 6 -0.04 -0.04 0.13 0.01 -0.07 0.01 -0.00 0.14 0.01 14 1 -0.23 0.16 0.21 -0.03 -0.08 -0.02 0.12 0.10 0.06 15 1 0.10 -0.27 0.25 0.07 -0.06 0.01 0.07 0.10 0.03 16 1 -0.09 -0.06 0.30 -0.01 -0.07 0.07 -0.02 0.31 -0.01 17 6 0.05 0.15 0.03 -0.05 0.02 0.04 0.06 -0.06 0.06 18 1 -0.07 0.11 0.13 -0.16 -0.02 0.08 0.27 0.04 0.01 19 1 -0.04 0.21 0.19 -0.09 0.11 0.09 0.02 -0.25 0.19 20 1 0.23 0.33 -0.00 0.02 0.10 0.03 0.14 -0.08 0.08 21 1 -0.03 -0.04 0.02 0.12 -0.16 -0.01 0.00 -0.30 0.02 22 1 -0.04 -0.01 0.04 0.11 0.02 0.12 0.09 -0.02 0.10 23 1 -0.08 -0.04 0.03 -0.13 -0.41 0.06 0.09 0.06 -0.05 24 1 -0.07 -0.00 -0.04 -0.24 -0.01 -0.32 0.02 -0.02 0.15 25 8 0.03 0.01 -0.04 0.03 -0.09 0.11 -0.01 0.02 0.01 26 6 0.04 0.01 0.03 -0.04 -0.03 -0.05 0.00 0.01 -0.00 27 1 0.06 0.02 0.05 -0.17 -0.08 -0.10 0.01 0.01 0.00 28 1 0.10 0.03 0.07 -0.13 -0.04 -0.10 -0.02 0.00 -0.01 29 1 -0.02 -0.02 0.08 0.08 0.09 -0.13 0.01 -0.00 -0.01 30 1 -0.09 -0.01 -0.03 0.12 0.05 0.09 0.04 -0.03 0.01 31 1 -0.03 -0.01 0.07 0.02 0.15 -0.10 0.01 -0.00 -0.03 32 6 0.00 -0.01 -0.02 -0.06 0.14 0.01 0.00 0.02 -0.01 33 1 -0.03 0.05 -0.05 -0.02 0.06 0.06 0.00 0.04 -0.02 34 1 0.01 -0.02 -0.05 -0.06 0.15 0.08 0.03 -0.00 -0.01 35 1 0.04 -0.06 -0.04 -0.10 0.22 0.03 0.01 0.04 -0.02 36 1 -0.10 -0.02 0.07 0.12 0.15 -0.10 0.07 0.33 -0.07 37 1 -0.07 -0.01 -0.00 0.12 0.03 0.03 0.17 -0.03 0.23 22 23 24 A A A Frequencies -- 499.9713 552.6779 627.0883 Red. masses -- 2.7876 2.9207 2.9976 Frc consts -- 0.4106 0.5256 0.6945 IR Inten -- 0.1461 0.8441 1.1376 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.10 -0.05 0.05 -0.06 0.07 -0.02 -0.07 -0.02 2 6 0.06 -0.06 0.03 0.16 0.10 0.13 -0.14 -0.12 -0.05 3 6 -0.02 -0.01 0.01 0.02 0.14 0.01 -0.12 0.04 0.11 4 6 -0.04 0.02 0.01 -0.06 0.16 -0.12 -0.08 0.15 -0.09 5 6 0.05 0.16 0.05 0.00 -0.04 -0.05 -0.00 0.02 -0.06 6 6 -0.05 0.14 -0.07 0.02 -0.05 -0.04 0.04 -0.04 -0.12 7 1 -0.06 0.10 -0.07 0.03 0.02 -0.05 0.11 -0.00 -0.10 8 6 -0.08 -0.09 -0.00 -0.04 0.02 -0.01 0.03 0.01 0.03 9 6 0.03 0.02 -0.05 0.00 0.00 0.01 0.00 0.03 0.07 10 1 0.09 0.12 0.13 0.05 -0.02 0.03 -0.01 0.03 0.07 11 1 0.09 0.07 -0.18 0.03 -0.02 -0.05 -0.00 0.02 0.08 12 1 0.07 0.03 -0.14 0.01 0.00 0.07 0.01 0.03 0.07 13 6 0.08 -0.05 0.01 -0.04 0.05 -0.01 0.01 -0.03 -0.00 14 1 0.24 -0.14 0.02 -0.03 0.04 -0.01 -0.02 -0.04 -0.03 15 1 0.20 -0.04 0.02 -0.04 0.06 -0.01 -0.04 0.02 -0.02 16 1 0.04 0.18 0.02 -0.04 0.05 -0.01 0.02 -0.10 -0.01 17 6 -0.10 -0.10 0.09 0.00 -0.01 0.00 0.01 0.02 -0.02 18 1 -0.13 -0.11 0.15 0.06 0.02 -0.02 -0.02 0.00 -0.03 19 1 -0.11 -0.09 0.11 -0.01 -0.06 0.03 0.04 0.05 -0.09 20 1 -0.07 -0.02 0.07 0.01 -0.04 0.01 -0.05 -0.01 -0.02 21 1 0.11 -0.07 0.06 0.14 -0.23 -0.11 0.18 -0.28 -0.11 22 1 0.19 0.29 0.18 -0.01 0.01 0.25 0.01 0.10 0.34 23 1 -0.13 -0.05 0.08 0.01 0.08 -0.14 -0.01 0.09 -0.13 24 1 0.00 -0.03 -0.17 -0.14 0.22 -0.09 -0.04 0.12 -0.09 25 8 0.00 -0.00 -0.01 -0.00 -0.11 0.01 0.10 -0.04 0.09 26 6 0.00 -0.00 0.00 -0.09 -0.07 -0.02 0.10 0.05 0.01 27 1 0.01 -0.00 0.01 -0.19 -0.11 -0.06 0.01 0.02 -0.02 28 1 0.01 -0.00 0.01 -0.11 -0.06 -0.05 0.09 0.06 0.00 29 1 -0.01 -0.01 0.01 -0.03 0.03 -0.06 0.12 0.13 -0.00 30 1 -0.03 0.04 -0.01 0.02 0.14 0.01 -0.13 0.03 0.12 31 1 0.10 -0.11 0.01 0.09 0.05 0.18 -0.08 -0.10 -0.10 32 6 0.08 -0.12 -0.02 0.02 -0.06 0.02 0.00 -0.05 0.00 33 1 0.02 -0.06 -0.09 -0.09 -0.18 -0.04 0.06 0.00 0.04 34 1 0.07 -0.12 -0.08 -0.24 0.11 -0.05 0.16 -0.14 0.07 35 1 0.15 -0.22 -0.05 0.09 -0.35 0.01 -0.04 0.15 0.01 36 1 -0.15 0.05 0.00 -0.16 -0.18 0.22 0.18 0.23 -0.18 37 1 -0.17 0.17 -0.09 0.05 -0.09 -0.22 0.03 -0.05 0.40 25 26 27 A A A Frequencies -- 650.1423 725.4019 791.6707 Red. masses -- 2.8130 3.3204 2.3147 Frc consts -- 0.7005 1.0294 0.8547 IR Inten -- 0.6634 1.7808 0.0777 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.15 -0.05 -0.05 0.03 0.06 0.11 0.07 -0.08 2 6 0.06 0.03 0.03 -0.02 -0.04 -0.13 0.03 0.01 0.05 3 6 0.03 -0.01 -0.02 0.06 0.02 -0.06 -0.11 -0.08 0.07 4 6 -0.03 -0.04 0.01 -0.02 0.06 -0.12 -0.10 -0.09 0.02 5 6 -0.09 -0.13 -0.03 -0.05 -0.04 -0.02 -0.05 -0.03 -0.05 6 6 -0.12 0.05 -0.03 -0.08 0.08 0.30 0.11 0.04 -0.01 7 1 -0.10 0.07 -0.03 -0.10 0.15 0.29 0.18 -0.03 0.02 8 6 0.10 0.01 0.04 0.00 -0.00 -0.00 0.05 0.00 0.03 9 6 -0.02 0.04 0.12 0.01 -0.06 -0.14 0.02 -0.03 -0.08 10 1 -0.09 0.02 0.04 -0.06 -0.07 -0.23 -0.02 -0.05 -0.13 11 1 -0.10 0.12 0.29 -0.05 -0.02 -0.01 -0.02 -0.01 -0.01 12 1 -0.10 0.01 0.05 -0.04 -0.08 -0.21 -0.01 -0.05 -0.12 13 6 0.08 -0.14 0.01 -0.02 0.03 0.00 -0.04 0.08 0.00 14 1 0.01 -0.13 -0.03 -0.01 0.05 0.03 -0.08 0.09 -0.02 15 1 0.02 -0.10 -0.01 0.04 -0.00 0.02 -0.10 0.12 -0.02 16 1 0.10 -0.27 0.01 -0.04 0.09 0.04 -0.02 -0.00 -0.01 17 6 0.08 0.09 -0.07 0.00 -0.00 0.01 -0.04 -0.06 0.05 18 1 -0.02 0.04 -0.07 0.02 0.01 0.04 -0.11 -0.09 0.05 19 1 0.12 0.20 -0.18 -0.03 -0.04 0.09 -0.01 0.01 -0.03 20 1 0.00 0.07 -0.08 0.06 0.03 0.01 -0.10 -0.08 0.05 21 1 0.00 -0.38 -0.03 0.17 -0.06 -0.17 0.17 -0.23 -0.16 22 1 0.08 0.03 0.15 0.01 0.04 0.13 0.05 0.08 0.19 23 1 0.13 0.14 -0.12 0.17 0.24 -0.26 0.16 0.26 -0.19 24 1 -0.02 -0.00 0.30 -0.03 0.12 0.21 0.15 -0.19 0.43 25 8 -0.01 -0.01 -0.01 0.03 -0.03 0.08 0.02 -0.01 0.01 26 6 -0.02 -0.01 -0.00 0.03 0.02 -0.00 0.03 0.02 0.00 27 1 -0.02 -0.01 -0.00 -0.04 -0.01 -0.04 0.04 0.02 0.02 28 1 -0.03 -0.01 -0.01 -0.04 0.00 -0.04 0.06 0.03 0.02 29 1 -0.01 -0.01 -0.01 0.11 0.09 -0.06 -0.00 0.01 0.02 30 1 0.05 0.03 -0.02 0.19 0.07 0.03 -0.17 -0.04 0.03 31 1 0.11 -0.02 0.00 -0.02 -0.04 -0.13 0.02 0.03 0.05 32 6 0.04 -0.04 -0.00 0.06 -0.09 -0.01 -0.03 0.05 0.01 33 1 -0.03 0.01 -0.07 0.15 -0.13 0.07 -0.08 0.10 -0.04 34 1 0.00 -0.02 -0.06 0.14 -0.13 0.06 -0.06 0.07 -0.04 35 1 0.11 -0.16 -0.04 -0.03 0.08 0.03 0.01 -0.02 -0.02 36 1 -0.17 0.20 -0.01 0.08 -0.16 -0.01 0.02 -0.15 -0.01 37 1 -0.06 0.13 -0.06 -0.10 0.05 0.01 -0.04 0.15 -0.28 28 29 30 A A A Frequencies -- 836.1610 862.5457 872.4397 Red. masses -- 2.3547 2.0681 2.3396 Frc consts -- 0.9700 0.9066 1.0492 IR Inten -- 2.2014 1.0842 5.8381 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.06 -0.01 0.03 -0.03 0.14 -0.05 -0.07 -0.05 2 6 -0.04 -0.00 0.00 0.01 -0.01 -0.11 0.04 0.04 -0.01 3 6 0.03 0.10 -0.00 -0.02 0.08 0.02 -0.11 0.09 0.18 4 6 0.02 0.04 0.06 -0.04 -0.07 0.13 0.05 -0.05 0.03 5 6 0.05 -0.13 -0.02 0.03 -0.06 -0.09 0.06 0.01 -0.08 6 6 0.05 -0.00 -0.05 0.03 0.09 -0.07 -0.06 0.01 0.11 7 1 0.08 0.09 -0.06 -0.03 0.34 -0.13 0.04 0.06 0.13 8 6 0.13 0.02 0.05 -0.02 -0.01 -0.02 -0.02 0.01 0.02 9 6 0.05 -0.03 -0.08 -0.01 0.01 0.03 0.00 -0.02 -0.04 10 1 -0.04 -0.08 -0.22 0.02 0.03 0.09 -0.02 -0.01 -0.05 11 1 -0.05 0.04 0.12 0.03 -0.02 -0.04 -0.02 0.02 -0.00 12 1 -0.05 -0.07 -0.16 0.02 0.03 0.06 -0.02 -0.03 -0.07 13 6 -0.02 0.10 0.01 -0.00 -0.02 -0.01 0.00 -0.03 0.00 14 1 -0.15 0.15 -0.03 0.04 -0.02 0.01 0.06 -0.07 0.01 15 1 -0.17 0.17 -0.03 0.05 -0.04 0.01 0.04 -0.02 -0.00 16 1 0.03 -0.12 -0.03 -0.02 0.06 0.01 -0.01 0.04 0.01 17 6 -0.04 -0.09 0.09 0.00 -0.00 -0.01 0.01 0.03 -0.02 18 1 -0.22 -0.17 0.10 -0.01 -0.01 0.00 0.07 0.05 -0.04 19 1 0.03 0.07 -0.09 0.01 0.00 -0.02 0.00 -0.01 0.01 20 1 -0.20 -0.12 0.07 -0.01 0.01 -0.01 0.03 0.01 -0.00 21 1 -0.12 0.07 0.06 0.03 -0.15 -0.06 0.15 -0.01 -0.13 22 1 -0.09 -0.26 -0.19 0.16 0.04 -0.09 0.15 0.07 -0.05 23 1 -0.10 -0.16 0.16 0.04 -0.09 0.08 0.22 -0.20 -0.05 24 1 -0.21 0.17 -0.10 -0.10 -0.02 0.17 0.12 -0.10 -0.01 25 8 -0.01 0.00 -0.02 -0.00 0.00 -0.01 -0.00 0.01 -0.10 26 6 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 -0.04 -0.02 -0.01 27 1 -0.02 -0.02 -0.00 0.00 0.00 -0.00 0.03 0.01 0.04 28 1 -0.02 -0.02 -0.00 -0.00 -0.00 0.00 0.06 0.01 0.05 29 1 -0.02 -0.02 -0.00 -0.01 -0.01 0.00 -0.17 -0.11 0.08 30 1 0.02 0.12 -0.02 -0.05 0.34 -0.05 -0.25 0.12 0.07 31 1 0.04 -0.05 -0.04 -0.17 0.14 -0.01 0.29 0.07 -0.17 32 6 0.03 -0.05 0.01 0.02 -0.04 -0.05 0.04 0.01 0.01 33 1 -0.01 0.01 -0.03 0.25 -0.28 0.18 -0.03 -0.15 -0.02 34 1 0.07 -0.08 -0.02 0.02 -0.01 0.15 -0.18 0.15 -0.03 35 1 0.08 -0.09 -0.02 -0.20 0.25 0.07 0.06 -0.20 0.02 36 1 -0.05 0.24 -0.07 -0.05 -0.25 0.21 0.18 0.20 -0.23 37 1 -0.11 0.09 0.21 -0.15 0.06 -0.09 0.15 -0.16 0.30 31 32 33 A A A Frequencies -- 902.3753 929.6929 940.5119 Red. masses -- 2.2561 1.9930 1.8086 Frc consts -- 1.0824 1.0150 0.9426 IR Inten -- 4.3358 6.5401 5.4463 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 0.06 0.05 0.07 -0.04 0.03 0.04 -0.02 2 6 0.03 0.00 -0.03 -0.07 -0.01 0.03 -0.04 0.00 0.02 3 6 0.08 -0.05 0.04 0.07 0.02 0.09 0.04 0.01 0.08 4 6 0.05 -0.01 -0.02 0.05 0.04 0.01 0.02 0.02 -0.01 5 6 -0.12 0.13 0.02 -0.06 -0.02 -0.00 -0.03 -0.02 0.00 6 6 -0.12 -0.01 -0.06 0.06 -0.02 0.01 0.04 -0.01 0.03 7 1 -0.15 -0.04 -0.06 0.12 -0.09 0.05 0.02 -0.06 0.03 8 6 0.12 -0.01 0.02 -0.05 -0.07 0.06 -0.01 0.11 -0.06 9 6 0.05 -0.00 0.00 -0.02 -0.06 -0.03 -0.00 0.08 -0.01 10 1 -0.07 -0.05 -0.16 0.02 0.14 0.23 0.04 -0.19 -0.24 11 1 -0.07 0.08 0.25 0.05 0.00 -0.20 -0.00 -0.13 0.02 12 1 -0.08 -0.05 -0.11 0.08 -0.01 -0.20 -0.04 0.05 0.38 13 6 -0.01 0.08 0.01 -0.05 0.02 0.03 0.09 -0.07 -0.02 14 1 -0.14 0.14 -0.02 0.15 -0.15 -0.01 -0.16 0.11 -0.01 15 1 -0.12 0.10 -0.01 -0.02 0.16 -0.04 0.00 -0.19 0.03 16 1 0.03 -0.13 0.00 -0.05 0.18 -0.06 0.10 -0.31 0.06 17 6 -0.00 -0.05 0.04 0.07 0.07 -0.04 -0.10 -0.03 0.03 18 1 -0.17 -0.13 0.11 0.01 0.04 -0.08 0.19 0.10 -0.04 19 1 0.02 0.10 -0.05 0.12 0.14 -0.15 -0.17 -0.31 0.24 20 1 -0.06 0.01 0.01 -0.02 0.02 -0.04 0.07 -0.10 0.08 21 1 -0.02 -0.29 0.05 -0.01 -0.14 -0.00 0.03 -0.04 -0.03 22 1 0.08 0.33 0.32 -0.06 0.01 0.18 -0.06 -0.03 0.10 23 1 0.14 -0.15 -0.05 0.13 -0.24 -0.00 0.11 -0.11 -0.05 24 1 0.11 -0.07 -0.14 -0.11 0.12 -0.13 -0.05 0.06 -0.02 25 8 -0.01 0.02 -0.06 -0.01 0.03 -0.08 -0.00 0.02 -0.05 26 6 -0.04 -0.02 -0.01 -0.05 -0.03 -0.01 -0.03 -0.02 -0.01 27 1 0.01 -0.00 0.02 -0.00 -0.01 0.03 -0.00 -0.01 0.02 28 1 -0.00 -0.02 0.02 0.00 -0.02 0.02 0.01 -0.01 0.02 29 1 -0.09 -0.08 0.03 -0.13 -0.11 0.04 -0.10 -0.07 0.03 30 1 0.07 -0.08 0.03 0.03 -0.04 0.06 0.00 -0.03 0.05 31 1 -0.02 0.17 -0.02 -0.10 0.16 0.02 -0.06 0.15 0.01 32 6 -0.01 0.02 -0.04 -0.02 -0.07 0.01 -0.01 -0.05 0.00 33 1 0.12 -0.12 0.09 0.03 0.17 0.01 0.05 0.08 0.03 34 1 -0.01 0.03 0.09 0.30 -0.28 0.06 0.20 -0.18 0.06 35 1 -0.14 0.18 0.03 0.01 0.18 -0.04 -0.01 0.13 -0.02 36 1 -0.02 -0.01 0.08 0.01 -0.12 0.01 0.01 -0.07 0.00 37 1 0.08 -0.14 0.05 -0.08 0.14 -0.15 -0.03 0.07 -0.10 34 35 36 A A A Frequencies -- 944.6461 968.6357 987.4962 Red. masses -- 1.7665 1.2067 1.9889 Frc consts -- 0.9288 0.6670 1.1427 IR Inten -- 0.3059 0.0968 8.0192 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.03 0.01 0.01 -0.00 -0.00 -0.11 -0.00 2 6 -0.02 0.01 0.01 -0.01 0.00 0.00 0.01 -0.10 0.02 3 6 -0.02 0.02 0.03 -0.01 0.01 0.00 0.15 0.03 -0.03 4 6 0.01 0.01 -0.01 0.01 0.00 0.00 -0.06 -0.01 0.07 5 6 0.02 -0.02 -0.00 0.00 -0.01 -0.00 -0.03 0.03 -0.05 6 6 0.01 -0.01 0.04 0.00 -0.00 0.01 0.05 0.08 -0.00 7 1 -0.03 -0.04 0.03 0.00 -0.02 0.01 0.09 0.14 0.00 8 6 0.03 -0.08 -0.11 -0.01 -0.01 -0.01 -0.01 0.01 -0.02 9 6 0.03 0.01 0.14 0.00 0.07 -0.01 0.00 0.01 0.01 10 1 -0.11 0.10 0.09 0.04 -0.22 -0.28 -0.01 -0.02 -0.03 11 1 -0.09 0.21 0.38 -0.01 -0.14 0.05 -0.02 0.01 0.04 12 1 -0.10 -0.03 -0.15 -0.06 0.03 0.37 -0.02 0.00 0.03 13 6 -0.05 0.06 -0.08 -0.04 -0.01 0.06 -0.01 -0.02 -0.02 14 1 -0.09 0.29 0.13 0.23 -0.32 -0.08 0.05 -0.00 0.04 15 1 0.21 -0.29 0.10 -0.08 0.32 -0.09 0.11 -0.10 0.02 16 1 -0.16 0.30 0.12 0.01 0.11 -0.14 -0.05 0.13 0.03 17 6 -0.01 -0.06 -0.05 0.03 -0.06 -0.05 -0.01 -0.01 -0.00 18 1 -0.11 -0.09 0.21 -0.23 -0.15 0.29 -0.01 -0.01 0.02 19 1 -0.13 -0.04 0.19 -0.07 0.12 0.10 -0.02 -0.02 0.02 20 1 0.22 0.27 -0.13 0.18 0.35 -0.17 0.01 0.02 -0.01 21 1 0.02 0.04 -0.02 -0.00 0.01 -0.00 0.10 -0.10 -0.10 22 1 -0.01 -0.05 -0.03 0.01 -0.01 -0.02 0.10 0.14 0.08 23 1 0.03 -0.04 -0.01 0.00 -0.01 0.00 0.06 0.00 -0.00 24 1 -0.00 0.02 -0.02 -0.00 0.01 -0.01 -0.22 0.12 0.22 25 8 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.01 0.02 -0.02 26 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.03 0.01 27 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.03 -0.01 28 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.06 -0.04 -0.01 29 1 -0.03 -0.02 0.01 -0.00 -0.00 0.00 -0.02 -0.03 -0.01 30 1 -0.05 0.00 0.02 -0.01 0.01 0.00 0.19 0.18 -0.03 31 1 -0.01 0.02 -0.00 -0.01 -0.01 0.01 0.18 -0.28 -0.06 32 6 0.01 -0.03 0.01 0.00 -0.00 0.00 -0.09 0.07 0.06 33 1 -0.01 0.04 -0.01 -0.01 0.01 -0.00 -0.30 0.42 -0.17 34 1 0.07 -0.07 0.00 0.01 -0.01 -0.00 0.05 -0.04 -0.14 35 1 0.03 -0.01 -0.01 0.01 -0.01 -0.00 0.15 -0.11 -0.09 36 1 0.03 -0.04 -0.03 0.01 -0.01 -0.00 0.17 -0.03 -0.12 37 1 -0.02 0.06 -0.08 -0.01 0.01 -0.02 -0.02 -0.07 0.22 37 38 39 A A A Frequencies -- 993.6864 1025.1029 1040.2797 Red. masses -- 1.8779 1.5737 1.5854 Frc consts -- 1.0925 0.9743 1.0109 IR Inten -- 6.0710 2.1207 1.5163 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.00 0.03 0.02 -0.04 -0.05 -0.06 0.03 0.02 2 6 0.06 0.02 -0.01 0.00 0.06 0.06 -0.01 0.01 -0.01 3 6 0.09 -0.08 0.07 0.03 0.01 -0.00 0.01 0.08 -0.03 4 6 -0.09 0.00 -0.06 -0.10 -0.02 0.00 -0.02 -0.08 -0.01 5 6 0.01 -0.01 0.06 0.10 0.03 -0.02 0.02 0.07 0.01 6 6 0.11 0.02 -0.02 -0.08 -0.02 -0.02 0.02 -0.08 0.01 7 1 0.03 -0.00 -0.04 -0.02 -0.05 0.00 -0.09 -0.19 -0.00 8 6 -0.01 -0.00 -0.03 0.01 0.01 0.02 0.02 -0.05 -0.03 9 6 -0.04 0.01 0.02 0.03 -0.01 -0.01 -0.07 -0.02 0.02 10 1 0.05 0.03 0.12 -0.05 -0.01 -0.09 0.08 0.10 0.29 11 1 0.04 -0.03 -0.13 -0.03 0.06 0.13 0.07 -0.08 -0.27 12 1 0.05 0.04 0.10 -0.04 -0.04 -0.09 0.12 0.07 0.07 13 6 -0.01 -0.01 -0.02 -0.01 -0.01 0.01 0.05 0.07 0.02 14 1 0.04 -0.00 0.03 0.05 -0.05 0.00 -0.22 0.15 -0.08 15 1 0.07 -0.06 0.01 0.02 0.03 -0.01 -0.22 0.12 -0.02 16 1 -0.04 0.12 0.00 -0.01 0.04 -0.01 0.12 -0.33 -0.01 17 6 0.01 -0.02 0.01 0.00 0.01 0.01 0.01 -0.02 -0.03 18 1 -0.10 -0.07 0.05 0.01 0.01 -0.03 -0.05 -0.04 0.10 19 1 0.03 0.06 -0.04 0.02 0.04 -0.04 -0.04 -0.00 0.07 20 1 -0.04 0.03 -0.02 -0.03 -0.04 0.02 0.10 0.14 -0.07 21 1 0.06 0.21 -0.03 0.08 0.18 -0.05 0.17 0.09 -0.10 22 1 -0.23 -0.17 0.08 0.17 0.04 -0.28 0.03 0.08 0.02 23 1 -0.03 0.27 -0.13 -0.16 0.30 -0.00 0.20 0.01 -0.16 24 1 -0.01 -0.00 0.23 -0.03 -0.03 0.23 0.14 -0.16 0.13 25 8 0.02 0.02 -0.05 0.02 0.00 0.00 0.01 -0.01 0.00 26 6 -0.04 -0.03 -0.00 -0.02 -0.02 0.01 -0.01 -0.01 0.01 27 1 -0.02 -0.02 0.02 -0.05 -0.03 -0.01 -0.02 -0.01 -0.02 28 1 0.00 -0.01 0.02 -0.03 -0.01 -0.01 -0.04 -0.02 -0.01 29 1 -0.10 -0.07 0.03 0.01 0.02 -0.01 0.03 0.03 -0.02 30 1 0.11 -0.23 0.11 0.02 0.02 -0.00 0.03 0.35 -0.06 31 1 0.21 0.30 -0.15 -0.07 0.33 0.06 0.00 -0.03 -0.01 32 6 0.01 0.02 -0.05 -0.04 -0.08 0.00 -0.02 -0.02 0.02 33 1 0.15 -0.20 0.09 0.07 0.16 0.04 -0.05 0.12 -0.03 34 1 -0.08 0.10 0.09 0.32 -0.30 0.10 0.10 -0.10 -0.02 35 1 -0.13 0.13 0.04 -0.02 0.24 -0.05 0.06 -0.01 -0.03 36 1 -0.03 0.18 -0.03 -0.04 0.13 -0.02 -0.06 0.05 0.02 37 1 -0.15 0.06 0.30 0.28 -0.22 -0.07 -0.06 0.04 0.06 40 41 42 A A A Frequencies -- 1052.3525 1065.8956 1107.9093 Red. masses -- 1.4570 1.5316 2.6915 Frc consts -- 0.9507 1.0252 1.9465 IR Inten -- 0.6678 1.3624 10.4341 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.01 -0.06 0.02 0.01 -0.04 -0.07 -0.03 2 6 -0.02 0.02 -0.00 0.00 -0.00 0.01 -0.15 0.21 0.02 3 6 -0.03 0.04 0.00 -0.00 0.08 -0.05 0.05 -0.03 -0.09 4 6 0.03 -0.02 -0.03 0.02 -0.08 -0.02 -0.00 -0.05 0.08 5 6 -0.01 -0.02 0.03 -0.03 0.04 0.04 -0.07 0.05 -0.04 6 6 -0.04 0.02 0.02 0.07 -0.07 -0.03 0.10 0.01 -0.01 7 1 -0.17 -0.03 -0.01 0.15 -0.29 0.03 0.19 0.02 0.02 8 6 0.02 0.04 -0.05 -0.01 0.03 0.02 0.00 -0.00 0.01 9 6 -0.06 0.05 -0.00 0.06 0.02 -0.02 -0.02 0.00 -0.00 10 1 0.10 -0.05 0.05 -0.07 -0.08 -0.24 0.03 0.00 0.04 11 1 0.06 -0.13 -0.21 -0.06 0.05 0.23 0.02 -0.04 -0.09 12 1 0.06 0.09 0.29 -0.10 -0.05 -0.04 0.03 0.02 0.05 13 6 -0.01 -0.02 -0.06 -0.06 -0.05 -0.02 -0.01 -0.00 -0.02 14 1 0.01 0.10 0.08 0.21 -0.15 0.06 -0.01 0.04 0.02 15 1 0.18 -0.24 0.05 0.18 -0.08 0.01 0.03 -0.05 0.01 16 1 -0.08 0.16 0.07 -0.12 0.32 -0.01 -0.02 0.03 0.02 17 6 0.07 -0.04 0.09 -0.02 0.03 0.03 -0.01 -0.01 -0.02 18 1 -0.31 -0.22 0.03 0.09 0.07 -0.11 0.00 -0.00 0.03 19 1 0.22 0.35 -0.32 0.02 -0.05 -0.03 -0.04 -0.03 0.05 20 1 -0.32 -0.12 0.05 -0.07 -0.14 0.07 0.05 0.05 -0.02 21 1 -0.00 0.05 0.01 0.08 0.04 -0.04 0.06 -0.18 -0.08 22 1 -0.02 -0.03 -0.02 -0.10 0.01 0.14 0.08 0.20 0.15 23 1 0.11 -0.05 -0.08 0.25 -0.10 -0.15 0.03 -0.09 0.07 24 1 0.04 -0.03 -0.01 0.17 -0.16 0.03 -0.19 0.08 0.12 25 8 -0.00 -0.01 0.00 0.00 -0.01 0.01 -0.06 -0.03 0.02 26 6 0.01 0.00 -0.00 0.00 -0.00 0.01 0.05 0.04 0.01 27 1 0.00 0.00 -0.00 -0.02 -0.01 -0.03 0.03 0.02 -0.05 28 1 0.01 0.01 -0.00 -0.04 -0.02 -0.02 -0.05 -0.03 -0.02 29 1 0.01 0.01 -0.00 0.06 0.05 -0.03 0.13 0.06 -0.05 30 1 -0.03 0.04 0.00 0.01 0.30 -0.08 -0.04 -0.35 -0.10 31 1 -0.03 -0.02 0.01 -0.14 -0.03 0.11 -0.13 0.31 -0.00 32 6 -0.00 -0.02 0.02 0.00 -0.01 -0.02 0.12 -0.08 0.05 33 1 -0.04 0.07 -0.03 0.05 -0.05 0.03 0.04 -0.21 0.01 34 1 0.06 -0.07 -0.02 0.00 -0.00 0.03 -0.03 0.01 -0.03 35 1 0.06 -0.04 -0.02 -0.05 0.05 0.01 0.17 -0.34 0.05 36 1 0.07 -0.05 -0.03 -0.17 0.16 0.08 0.20 0.04 -0.20 37 1 0.09 -0.06 -0.07 -0.10 0.06 0.11 0.07 -0.12 0.15 43 44 45 A A A Frequencies -- 1120.4397 1135.1445 1144.3355 Red. masses -- 1.5848 2.8626 2.1694 Frc consts -- 1.1722 2.1732 1.6738 IR Inten -- 4.6287 82.7462 53.7781 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.05 0.07 -0.03 -0.02 -0.03 -0.04 -0.05 2 6 0.00 0.07 -0.06 -0.16 0.00 -0.01 0.07 0.01 0.07 3 6 -0.02 0.02 0.02 -0.00 0.06 -0.00 -0.08 -0.00 -0.11 4 6 0.01 -0.04 -0.07 -0.01 -0.06 -0.07 0.04 0.00 0.02 5 6 -0.03 -0.03 0.09 0.00 -0.01 0.09 -0.06 -0.03 -0.02 6 6 0.02 0.07 -0.06 -0.03 0.06 -0.06 0.04 0.07 0.04 7 1 -0.14 0.38 -0.16 -0.16 -0.16 -0.06 0.21 0.25 0.06 8 6 0.00 0.00 -0.01 0.00 0.01 -0.02 -0.01 0.01 0.03 9 6 0.02 -0.02 0.01 0.02 -0.02 0.02 -0.03 -0.01 -0.01 10 1 -0.04 0.03 0.00 -0.05 0.05 0.03 0.03 0.01 0.06 11 1 -0.02 0.08 0.09 -0.01 0.05 0.08 0.03 -0.03 -0.13 12 1 -0.02 -0.03 -0.11 -0.02 -0.03 -0.12 0.04 0.02 0.01 13 6 -0.01 -0.01 0.04 0.00 -0.00 0.04 0.02 -0.00 -0.02 14 1 0.07 -0.12 -0.03 0.03 -0.10 -0.04 -0.06 0.09 0.02 15 1 -0.05 0.13 -0.03 -0.06 0.12 -0.03 0.02 -0.10 0.02 16 1 0.02 0.02 -0.06 0.04 -0.06 -0.06 -0.00 -0.02 0.05 17 6 -0.03 0.01 -0.01 -0.01 0.01 0.00 0.00 -0.03 -0.03 18 1 0.08 0.06 -0.04 0.04 0.03 -0.03 -0.05 -0.04 0.10 19 1 -0.04 -0.09 0.05 -0.01 -0.04 0.01 -0.04 0.02 0.06 20 1 0.03 -0.03 0.02 -0.00 -0.03 0.02 0.08 0.12 -0.07 21 1 -0.15 0.04 0.16 -0.02 0.15 0.06 -0.13 -0.18 0.07 22 1 -0.26 -0.20 0.13 0.11 0.01 -0.21 -0.15 -0.06 0.20 23 1 0.04 0.06 -0.10 0.12 0.08 -0.17 -0.09 -0.05 0.11 24 1 0.28 -0.22 -0.07 -0.14 0.07 0.23 0.25 -0.18 -0.25 25 8 -0.02 -0.02 -0.00 0.17 0.12 -0.00 0.12 0.08 0.03 26 6 0.02 0.02 -0.01 -0.14 -0.13 0.03 -0.09 -0.09 0.07 27 1 0.02 0.02 0.00 -0.19 -0.13 0.04 -0.16 -0.12 -0.05 28 1 0.03 0.01 0.00 -0.06 0.01 0.01 -0.18 -0.06 -0.03 29 1 -0.01 0.01 0.01 -0.08 -0.01 0.01 0.17 0.15 -0.08 30 1 0.01 0.10 0.02 0.08 -0.14 0.10 -0.19 0.04 -0.19 31 1 0.18 0.14 -0.19 -0.27 -0.19 0.10 0.05 0.12 0.06 32 6 -0.02 -0.04 0.07 0.09 0.01 0.01 -0.04 -0.02 -0.04 33 1 -0.13 0.23 -0.08 -0.01 -0.23 -0.02 0.09 0.03 0.06 34 1 0.16 -0.18 -0.07 -0.20 0.19 -0.06 0.09 -0.09 0.09 35 1 0.18 -0.10 -0.07 0.05 -0.30 0.08 -0.11 0.24 -0.02 36 1 0.16 -0.12 -0.05 0.14 -0.16 -0.05 0.03 0.13 -0.10 37 1 0.07 -0.08 -0.02 -0.06 0.05 -0.06 0.10 -0.10 0.10 46 47 48 A A A Frequencies -- 1149.9350 1190.4834 1197.5642 Red. masses -- 2.6560 1.2843 1.1806 Frc consts -- 2.0693 1.0725 0.9976 IR Inten -- 36.1319 4.4837 1.6367 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.09 -0.10 0.00 0.00 -0.01 -0.02 0.01 -0.02 2 6 0.02 -0.06 0.13 -0.02 -0.00 -0.00 -0.03 0.01 -0.02 3 6 0.01 0.09 -0.00 0.01 -0.02 0.00 0.03 -0.05 0.01 4 6 0.04 -0.03 -0.06 -0.01 0.01 0.00 -0.02 0.02 0.03 5 6 -0.03 -0.05 0.11 0.01 -0.00 -0.00 0.03 0.01 -0.01 6 6 -0.01 0.18 -0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 7 1 0.02 -0.06 0.03 -0.02 0.06 -0.01 0.06 0.26 -0.02 8 6 -0.00 0.05 -0.01 -0.00 0.00 -0.00 -0.01 0.02 0.02 9 6 -0.01 -0.05 0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.01 10 1 -0.02 0.12 0.17 -0.01 0.01 0.01 -0.01 0.02 0.02 11 1 0.01 0.07 -0.06 -0.00 0.00 0.01 0.01 -0.01 -0.03 12 1 0.05 -0.02 -0.18 -0.00 -0.00 -0.01 0.00 -0.01 -0.04 13 6 0.03 -0.01 0.03 0.00 -0.00 0.00 0.01 -0.00 -0.01 14 1 -0.01 -0.04 -0.04 0.00 -0.01 -0.01 -0.01 0.02 0.00 15 1 -0.06 0.07 -0.01 -0.01 0.01 -0.00 0.00 -0.04 0.01 16 1 0.06 -0.11 -0.03 0.01 -0.01 -0.00 0.00 -0.00 0.02 17 6 -0.01 -0.04 -0.03 0.00 -0.00 0.00 0.00 -0.02 -0.01 18 1 -0.04 -0.04 0.12 -0.01 -0.00 0.00 -0.02 -0.02 0.05 19 1 -0.09 -0.02 0.11 0.00 0.01 -0.00 -0.02 0.05 0.01 20 1 0.09 0.13 -0.07 -0.00 0.00 -0.00 0.03 0.06 -0.04 21 1 0.00 0.16 0.03 0.05 0.05 -0.04 0.14 0.12 -0.12 22 1 -0.04 -0.09 -0.07 -0.08 -0.06 0.05 -0.29 -0.17 0.24 23 1 0.32 -0.17 -0.21 0.03 -0.03 -0.02 0.10 -0.09 -0.02 24 1 -0.22 0.17 0.16 0.01 -0.00 -0.00 0.04 -0.03 -0.00 25 8 -0.10 -0.07 -0.01 0.05 -0.04 -0.02 0.01 0.02 0.02 26 6 0.09 0.06 -0.01 -0.08 0.09 0.04 -0.01 -0.02 -0.06 27 1 0.03 0.03 -0.05 0.58 0.24 -0.21 -0.01 0.02 0.13 28 1 -0.00 0.01 -0.03 -0.37 -0.52 0.10 0.22 0.14 0.04 29 1 0.09 0.06 -0.02 0.08 -0.24 -0.08 -0.23 -0.12 0.09 30 1 -0.03 -0.05 -0.01 -0.01 0.05 -0.03 0.11 0.19 0.03 31 1 -0.18 -0.07 0.26 -0.06 -0.04 0.04 -0.28 -0.17 0.17 32 6 -0.02 0.02 -0.07 0.01 0.00 -0.00 0.02 0.01 0.00 33 1 0.14 -0.12 0.09 0.00 -0.03 -0.00 -0.01 -0.05 -0.01 34 1 -0.03 0.05 0.13 -0.02 0.02 -0.00 -0.04 0.04 -0.03 35 1 -0.21 0.23 0.04 -0.00 -0.03 0.01 0.01 -0.07 0.02 36 1 -0.04 0.18 -0.07 -0.02 0.02 0.01 -0.17 0.17 0.07 37 1 0.09 -0.10 0.11 0.08 -0.05 -0.06 0.35 -0.26 -0.20 49 50 51 A A A Frequencies -- 1213.2923 1233.4511 1246.9547 Red. masses -- 1.4496 1.8536 2.3258 Frc consts -- 1.2572 1.6615 2.1307 IR Inten -- 4.5477 9.9088 6.9739 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.02 0.02 0.01 0.02 0.00 0.07 2 6 -0.02 0.00 0.00 -0.04 -0.03 -0.02 0.03 0.03 -0.08 3 6 0.02 0.05 0.02 0.05 -0.01 0.07 -0.04 -0.04 -0.01 4 6 0.00 -0.04 -0.05 -0.03 -0.00 -0.01 0.01 0.03 0.02 5 6 -0.02 -0.01 0.02 0.04 0.01 0.02 -0.01 -0.01 -0.01 6 6 -0.00 0.02 -0.02 -0.03 -0.01 -0.03 -0.01 -0.03 -0.02 7 1 0.32 -0.09 0.10 0.15 0.16 -0.00 0.12 -0.32 0.07 8 6 -0.05 0.01 0.12 -0.12 -0.03 0.09 -0.10 0.25 -0.01 9 6 0.00 0.00 -0.03 0.04 0.02 -0.03 0.03 -0.10 0.01 10 1 0.01 -0.05 -0.08 -0.04 -0.07 -0.18 -0.14 0.17 0.12 11 1 0.01 -0.05 -0.06 -0.02 -0.03 0.11 0.00 0.22 0.02 12 1 -0.01 -0.00 -0.01 -0.09 -0.04 0.00 0.02 -0.08 -0.37 13 6 0.03 0.00 -0.05 0.05 0.02 -0.04 0.03 -0.05 0.01 14 1 -0.08 0.16 0.05 -0.14 0.16 0.00 0.07 -0.11 -0.02 15 1 0.05 -0.19 0.04 -0.04 -0.16 0.04 0.05 -0.07 0.02 16 1 -0.02 -0.06 0.11 0.02 -0.14 0.10 0.06 -0.14 -0.02 17 6 0.02 -0.02 -0.04 0.04 -0.00 -0.02 0.04 -0.09 -0.01 18 1 -0.04 -0.04 0.10 -0.05 -0.04 0.03 -0.23 -0.19 0.22 19 1 -0.02 0.07 0.04 0.05 0.15 -0.06 -0.04 0.17 0.06 20 1 0.09 0.15 -0.08 0.01 0.11 -0.06 -0.03 0.18 -0.11 21 1 -0.26 -0.15 0.22 0.01 0.09 0.02 0.12 0.07 -0.12 22 1 0.15 0.09 -0.14 -0.16 -0.12 0.08 0.04 0.03 -0.02 23 1 -0.25 0.25 0.06 0.04 0.03 -0.05 0.08 -0.12 -0.00 24 1 0.17 -0.14 -0.04 0.07 -0.06 0.03 -0.07 0.07 -0.01 25 8 0.01 -0.03 0.02 -0.05 0.01 -0.09 0.01 0.01 0.01 26 6 -0.02 0.02 -0.06 0.06 -0.01 0.10 -0.01 -0.01 0.01 27 1 0.17 0.10 0.08 -0.26 -0.16 -0.19 0.00 -0.00 0.00 28 1 0.14 -0.00 0.07 -0.31 -0.06 -0.14 -0.00 0.00 0.01 29 1 -0.23 -0.20 0.08 0.41 0.34 -0.13 0.01 0.01 -0.01 30 1 0.22 0.14 0.15 -0.03 0.04 -0.01 -0.11 -0.10 -0.06 31 1 -0.11 0.03 0.06 -0.06 0.00 -0.01 0.12 0.13 -0.15 32 6 0.01 0.00 0.01 0.02 0.02 0.01 -0.01 -0.01 0.04 33 1 -0.01 -0.01 -0.01 -0.03 -0.05 -0.02 -0.08 0.11 -0.04 34 1 -0.01 0.01 -0.01 -0.06 0.07 -0.04 0.05 -0.06 -0.07 35 1 0.02 -0.06 0.01 0.02 -0.10 0.02 0.11 -0.05 -0.04 36 1 -0.01 -0.00 0.01 -0.01 -0.05 0.04 -0.10 0.00 0.14 37 1 -0.12 0.07 0.10 0.05 -0.02 -0.10 -0.11 0.08 0.01 52 53 54 A A A Frequencies -- 1253.3219 1266.9526 1321.7384 Red. masses -- 1.9259 1.7839 1.6863 Frc consts -- 1.7824 1.6871 1.7357 IR Inten -- 32.3826 1.0794 1.2424 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.00 0.00 0.05 0.00 0.06 0.01 2 6 -0.04 -0.02 -0.02 0.05 0.01 -0.08 -0.05 0.00 0.10 3 6 0.04 -0.00 0.07 -0.07 -0.01 -0.01 0.04 0.04 -0.03 4 6 -0.01 0.00 -0.02 0.01 -0.00 -0.02 -0.03 -0.02 0.01 5 6 -0.00 -0.00 -0.03 0.01 0.01 0.06 0.04 0.04 -0.00 6 6 -0.02 -0.02 0.02 -0.02 0.01 -0.06 -0.05 -0.10 -0.03 7 1 -0.01 -0.04 0.03 0.07 0.01 -0.03 -0.14 0.29 -0.13 8 6 0.18 0.11 0.01 0.08 -0.03 0.16 0.03 0.08 0.08 9 6 -0.07 -0.04 0.00 -0.04 0.02 -0.04 -0.01 -0.02 -0.02 10 1 0.07 0.07 0.24 0.09 -0.09 -0.03 0.02 -0.01 0.01 11 1 0.06 -0.00 -0.27 0.02 -0.12 -0.14 0.00 0.03 -0.05 12 1 0.16 0.06 -0.05 0.05 0.04 0.10 0.06 0.01 -0.06 13 6 -0.06 -0.04 -0.00 -0.03 0.00 -0.06 -0.02 -0.02 -0.03 14 1 0.19 -0.12 0.08 0.02 0.12 0.10 0.08 -0.00 0.06 15 1 0.17 0.04 -0.02 0.11 -0.13 0.02 0.10 -0.09 0.02 16 1 -0.08 0.22 -0.05 -0.09 0.13 0.09 -0.04 0.04 0.04 17 6 -0.06 -0.03 -0.02 -0.03 0.00 -0.05 -0.00 -0.02 -0.02 18 1 0.05 0.03 0.10 0.12 0.08 0.06 -0.00 -0.01 0.09 19 1 -0.12 -0.14 0.16 -0.08 -0.08 0.10 -0.04 0.02 0.06 20 1 0.10 -0.01 0.01 0.17 0.06 -0.03 0.06 0.05 -0.03 21 1 -0.16 -0.13 0.11 0.04 0.10 0.02 0.00 0.04 0.02 22 1 0.05 0.03 -0.03 0.08 0.04 -0.12 -0.12 -0.06 0.07 23 1 -0.23 0.19 0.09 0.29 -0.20 -0.16 0.10 -0.03 -0.07 24 1 0.18 -0.13 -0.09 -0.31 0.24 0.17 0.04 -0.05 0.05 25 8 -0.02 0.00 -0.06 0.02 0.01 0.01 -0.01 -0.01 0.02 26 6 0.03 -0.00 0.05 -0.01 -0.01 0.01 -0.00 0.00 -0.02 27 1 -0.13 -0.08 -0.10 0.02 0.00 -0.01 0.02 0.02 0.04 28 1 -0.17 -0.04 -0.07 -0.01 -0.01 0.01 0.05 0.01 0.02 29 1 0.20 0.17 -0.06 0.02 -0.01 -0.01 -0.06 -0.05 0.02 30 1 0.11 0.17 0.09 -0.15 -0.31 -0.02 -0.05 -0.06 -0.07 31 1 -0.17 -0.02 0.07 0.13 -0.07 -0.12 0.35 -0.26 -0.12 32 6 0.02 0.02 0.01 -0.03 -0.01 0.02 -0.00 -0.00 -0.06 33 1 -0.04 -0.04 -0.02 -0.05 0.11 -0.02 0.14 -0.12 0.07 34 1 -0.06 0.06 -0.03 0.06 -0.08 -0.05 0.01 0.01 0.13 35 1 0.02 -0.09 0.03 0.06 0.04 -0.05 -0.13 0.08 0.02 36 1 -0.13 0.09 0.07 -0.22 0.12 0.18 0.44 -0.36 -0.25 37 1 0.10 -0.06 -0.10 0.11 -0.09 -0.10 -0.06 0.09 -0.07 55 56 57 A A A Frequencies -- 1324.9876 1360.8210 1364.9544 Red. masses -- 1.4559 1.3125 1.2914 Frc consts -- 1.5059 1.4320 1.4175 IR Inten -- 1.9878 0.7286 0.8883 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.02 -0.06 0.04 0.06 -0.02 0.02 -0.04 2 6 -0.01 -0.03 0.02 -0.04 0.01 0.03 0.04 -0.05 -0.01 3 6 0.03 -0.08 -0.02 -0.00 -0.10 0.02 -0.01 -0.03 -0.00 4 6 -0.03 0.06 0.02 0.00 0.02 -0.04 -0.03 0.01 -0.03 5 6 0.04 -0.03 -0.00 0.00 -0.01 0.01 0.01 0.03 0.03 6 6 -0.08 0.05 -0.03 0.04 0.05 -0.01 0.03 -0.10 0.04 7 1 -0.11 -0.26 0.01 0.16 -0.31 0.08 0.01 0.51 -0.07 8 6 0.04 -0.02 0.06 -0.01 -0.01 -0.02 -0.01 0.03 -0.02 9 6 -0.01 0.01 -0.02 0.00 -0.00 -0.00 0.01 -0.00 0.01 10 1 0.04 -0.03 -0.00 0.00 0.01 0.01 -0.03 0.03 0.01 11 1 0.01 -0.05 -0.04 -0.01 0.02 0.03 0.01 -0.00 -0.01 12 1 0.02 0.02 0.04 0.01 0.00 0.02 -0.03 -0.02 -0.02 13 6 -0.01 0.00 -0.02 0.00 0.00 0.01 -0.00 -0.00 0.00 14 1 0.01 0.04 0.04 -0.01 -0.01 -0.01 0.03 -0.03 -0.00 15 1 0.04 -0.03 0.01 -0.01 0.01 -0.00 0.01 -0.00 0.00 16 1 -0.03 0.03 0.03 0.01 -0.02 -0.02 0.00 -0.02 -0.00 17 6 -0.01 0.01 -0.02 -0.00 -0.00 0.01 0.01 -0.00 0.00 18 1 0.05 0.04 0.02 0.01 0.00 -0.02 -0.05 -0.03 0.01 19 1 -0.02 -0.05 0.03 0.00 0.03 -0.02 0.01 -0.00 0.00 20 1 0.07 0.00 0.00 -0.02 0.01 -0.00 -0.04 -0.02 0.00 21 1 0.13 0.14 -0.11 -0.23 -0.11 0.20 -0.29 -0.11 0.29 22 1 -0.14 -0.16 0.03 0.13 0.06 -0.12 0.21 0.14 -0.16 23 1 0.12 -0.10 -0.05 0.08 -0.03 -0.09 0.24 -0.09 -0.19 24 1 0.09 -0.04 -0.12 -0.15 0.13 0.03 -0.15 0.11 0.06 25 8 -0.01 0.01 0.02 -0.00 0.01 0.00 0.00 0.00 0.01 26 6 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 27 1 0.01 0.01 0.04 -0.01 -0.00 0.00 0.00 0.00 0.01 28 1 0.05 0.02 0.02 0.00 0.00 0.00 0.01 -0.00 0.01 29 1 -0.04 -0.02 0.01 0.01 0.00 -0.00 -0.01 -0.02 0.00 30 1 -0.17 0.37 -0.24 -0.09 0.50 -0.15 -0.11 0.10 -0.10 31 1 -0.11 0.50 0.00 0.25 -0.05 -0.14 -0.29 0.34 0.14 32 6 0.03 0.02 0.03 0.00 0.00 -0.02 0.02 0.01 0.03 33 1 -0.07 0.02 -0.04 0.05 -0.06 0.03 -0.07 0.06 -0.05 34 1 -0.07 0.07 -0.04 0.01 0.01 0.05 -0.07 0.06 -0.06 35 1 0.05 -0.10 0.03 -0.04 -0.01 0.01 0.03 -0.02 0.02 36 1 0.12 -0.11 -0.07 0.17 -0.11 -0.08 0.03 0.01 -0.07 37 1 -0.28 0.20 0.16 0.34 -0.26 -0.20 -0.06 0.05 0.06 58 59 60 A A A Frequencies -- 1382.2305 1384.3371 1400.8645 Red. masses -- 1.3812 1.5064 1.3342 Frc consts -- 1.5548 1.7009 1.5426 IR Inten -- 3.6349 2.6117 14.7593 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.00 0.04 0.02 -0.00 0.01 0.02 0.01 2 6 -0.05 0.02 -0.01 -0.06 -0.11 0.02 -0.06 -0.07 0.05 3 6 0.07 0.02 -0.00 0.01 0.07 -0.01 -0.03 0.02 -0.05 4 6 -0.09 0.03 0.02 0.08 -0.09 -0.04 -0.01 0.04 0.03 5 6 0.05 0.00 -0.01 0.01 0.04 -0.03 -0.07 -0.04 0.07 6 6 -0.06 0.01 0.01 -0.01 -0.01 0.01 -0.00 -0.02 -0.02 7 1 0.52 0.03 0.18 0.02 0.07 0.01 0.26 0.23 0.02 8 6 0.02 -0.02 -0.07 -0.00 0.00 -0.01 0.01 -0.00 -0.02 9 6 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 10 1 0.04 0.06 0.11 -0.01 0.00 -0.00 0.03 0.04 0.06 11 1 -0.05 0.04 0.08 -0.00 0.03 -0.00 -0.04 0.04 0.06 12 1 0.04 0.02 0.12 0.01 0.01 0.01 0.03 0.01 0.09 13 6 -0.00 0.00 0.02 0.00 -0.01 0.00 -0.00 0.00 0.00 14 1 -0.02 -0.02 -0.03 -0.02 0.01 -0.01 0.01 -0.00 0.00 15 1 -0.01 0.05 -0.01 -0.02 0.02 -0.01 0.01 0.02 -0.01 16 1 0.02 0.01 -0.05 0.00 0.04 -0.01 0.00 -0.00 -0.01 17 6 -0.00 0.01 0.02 -0.00 -0.01 0.01 -0.01 -0.00 0.01 18 1 -0.03 -0.01 -0.05 0.01 0.00 -0.01 0.03 0.01 -0.02 19 1 0.03 -0.04 -0.03 0.01 0.03 -0.02 0.01 0.01 -0.04 20 1 -0.02 -0.03 0.02 -0.01 0.01 -0.00 0.02 0.02 0.00 21 1 -0.23 -0.04 0.20 -0.02 -0.04 0.01 0.28 0.14 -0.23 22 1 -0.03 -0.05 -0.00 -0.23 -0.08 0.25 0.23 0.12 -0.23 23 1 0.24 -0.09 -0.16 -0.26 0.26 0.12 0.09 -0.09 -0.02 24 1 0.19 -0.17 -0.07 -0.27 0.17 0.14 0.17 -0.11 -0.15 25 8 -0.00 0.00 0.02 0.00 -0.01 0.03 -0.00 -0.01 -0.01 26 6 -0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.01 -0.00 0.00 27 1 -0.02 0.01 0.04 -0.01 0.01 0.04 0.07 0.02 -0.02 28 1 0.01 -0.02 0.01 0.02 -0.03 0.02 0.05 0.06 0.01 29 1 -0.05 -0.03 0.02 -0.07 -0.06 0.02 0.05 0.05 -0.03 30 1 -0.25 -0.21 -0.19 -0.29 -0.01 -0.21 0.35 0.03 0.21 31 1 0.16 -0.18 -0.11 0.23 0.39 -0.25 0.25 0.34 -0.22 32 6 -0.00 0.00 -0.01 0.03 0.02 0.01 0.03 0.01 -0.00 33 1 0.02 -0.05 0.01 -0.09 -0.03 -0.06 -0.05 -0.04 -0.05 34 1 0.05 -0.03 0.01 -0.06 0.07 -0.03 -0.06 0.07 0.00 35 1 -0.00 -0.03 -0.00 -0.04 -0.05 0.06 -0.06 -0.03 0.06 36 1 -0.24 0.08 0.18 -0.23 0.07 0.17 -0.07 0.02 0.06 37 1 -0.08 0.07 0.05 0.12 -0.05 -0.09 0.14 -0.08 -0.12 61 62 63 A A A Frequencies -- 1405.4966 1420.5410 1427.3793 Red. masses -- 1.3491 1.4643 1.3079 Frc consts -- 1.5702 1.7410 1.5700 IR Inten -- 19.8718 2.3217 3.8439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.03 0.07 -0.05 -0.03 -0.03 0.02 0.02 2 6 0.05 -0.01 -0.00 -0.04 0.09 0.02 0.04 0.00 -0.03 3 6 -0.08 0.01 -0.03 -0.03 -0.08 0.01 0.02 -0.00 0.04 4 6 0.02 -0.04 0.01 0.05 -0.02 -0.03 0.05 -0.02 -0.03 5 6 0.06 0.05 -0.03 -0.01 0.01 0.02 -0.06 -0.02 0.06 6 6 -0.08 0.00 -0.02 -0.03 -0.03 0.00 -0.04 -0.02 -0.03 7 1 0.45 -0.09 0.16 0.10 0.25 -0.01 0.39 0.17 0.07 8 6 0.03 -0.00 -0.04 0.00 -0.00 -0.00 0.02 -0.01 -0.02 9 6 -0.01 -0.01 -0.01 -0.00 -0.01 -0.02 -0.01 -0.00 -0.01 10 1 0.03 0.06 0.10 0.04 0.05 0.08 0.04 0.04 0.08 11 1 -0.04 0.04 0.06 -0.05 0.03 0.10 -0.03 0.00 0.05 12 1 0.04 0.02 0.11 0.02 0.00 0.10 0.03 0.01 0.07 13 6 -0.00 -0.00 0.01 -0.01 0.02 -0.00 -0.02 0.03 0.01 14 1 -0.02 -0.01 -0.02 0.08 -0.06 -0.02 0.10 -0.10 -0.04 15 1 0.01 0.03 -0.01 0.04 -0.07 0.04 0.10 -0.08 0.06 16 1 0.01 0.04 -0.05 0.01 -0.10 0.00 0.03 -0.15 -0.05 17 6 -0.01 0.00 0.01 0.03 0.03 -0.02 -0.00 0.01 0.00 18 1 0.00 -0.00 -0.03 -0.19 -0.07 0.09 -0.04 -0.01 0.00 19 1 0.02 -0.02 -0.04 -0.03 -0.17 0.13 0.01 -0.06 -0.01 20 1 0.02 -0.00 0.01 -0.09 -0.17 0.03 0.01 -0.04 0.02 21 1 -0.09 -0.04 0.10 0.06 0.10 -0.05 0.27 0.18 -0.23 22 1 -0.28 -0.15 0.21 -0.00 0.02 0.05 0.08 0.06 -0.06 23 1 0.04 -0.05 0.01 -0.10 0.06 0.05 -0.19 0.16 0.09 24 1 -0.20 0.13 0.15 -0.19 0.16 0.08 -0.05 0.06 -0.02 25 8 0.01 -0.00 -0.02 0.00 0.01 -0.01 -0.00 0.00 0.01 26 6 -0.00 -0.00 0.01 0.00 -0.00 0.01 0.01 0.01 -0.00 27 1 0.05 0.01 -0.05 -0.01 -0.01 -0.03 -0.07 -0.02 0.02 28 1 0.02 0.05 -0.00 -0.01 0.02 -0.01 -0.05 -0.05 -0.01 29 1 0.08 0.04 -0.04 0.03 0.01 -0.01 -0.06 -0.04 0.04 30 1 0.38 -0.05 0.31 0.11 0.41 0.04 -0.30 0.04 -0.20 31 1 -0.13 0.16 0.09 0.19 -0.25 -0.07 -0.20 -0.08 0.15 32 6 -0.00 -0.01 0.01 0.02 -0.06 -0.01 -0.04 0.05 -0.00 33 1 -0.01 0.07 -0.01 0.00 0.18 -0.06 0.09 -0.15 0.12 34 1 -0.04 0.01 -0.03 -0.16 0.08 0.05 0.21 -0.12 0.02 35 1 0.04 0.05 -0.02 -0.09 0.21 0.03 0.12 -0.21 -0.07 36 1 0.24 -0.20 -0.13 -0.18 0.16 0.11 0.19 -0.11 -0.12 37 1 -0.04 0.02 0.03 -0.26 0.18 0.11 -0.01 -0.00 -0.02 64 65 66 A A A Frequencies -- 1427.9026 1429.5585 1437.6484 Red. masses -- 1.2435 1.2758 1.2536 Frc consts -- 1.4938 1.5362 1.5266 IR Inten -- 4.8291 4.1666 6.6328 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.02 -0.01 -0.01 -0.04 0.03 0.03 2 6 0.01 0.02 -0.01 -0.01 0.04 0.00 0.02 -0.01 -0.02 3 6 0.01 -0.01 0.02 0.00 -0.03 0.01 0.04 0.04 0.02 4 6 0.01 -0.00 -0.01 0.02 -0.00 -0.02 -0.01 0.00 0.00 5 6 -0.02 -0.00 0.01 -0.01 -0.00 0.02 -0.02 -0.01 0.01 6 6 0.01 -0.01 -0.00 -0.03 -0.02 -0.00 0.00 0.01 -0.02 7 1 -0.05 0.04 -0.03 0.19 0.13 0.04 0.09 -0.09 0.03 8 6 -0.01 0.02 0.01 0.01 0.01 -0.03 0.00 -0.00 -0.00 9 6 0.01 -0.03 -0.08 -0.01 0.02 0.07 0.00 -0.00 -0.02 10 1 0.04 0.22 0.24 -0.05 -0.18 -0.19 0.03 0.04 0.06 11 1 -0.15 0.14 0.27 0.12 -0.07 -0.24 -0.04 0.02 0.07 12 1 0.03 -0.02 0.32 0.01 0.03 -0.27 0.01 0.00 0.07 13 6 0.05 -0.09 -0.00 0.01 -0.02 0.01 -0.01 0.02 0.00 14 1 -0.29 0.28 0.13 -0.08 0.05 0.02 0.05 -0.05 -0.02 15 1 -0.23 0.32 -0.20 -0.02 0.10 -0.05 0.05 -0.05 0.03 16 1 -0.07 0.43 0.08 -0.00 0.10 -0.04 0.01 -0.07 -0.02 17 6 -0.01 -0.02 0.00 -0.06 -0.06 0.06 0.00 0.00 -0.00 18 1 0.07 0.02 -0.02 0.31 0.10 -0.25 -0.01 -0.00 0.02 19 1 0.00 0.08 -0.03 0.12 0.22 -0.35 -0.01 -0.00 0.02 20 1 0.03 0.07 -0.02 0.25 0.36 -0.05 -0.01 -0.03 0.01 21 1 0.07 -0.01 -0.05 0.07 0.05 -0.05 0.08 0.03 -0.07 22 1 0.04 0.02 -0.06 0.02 0.02 -0.02 0.03 0.01 -0.04 23 1 -0.05 0.06 0.02 -0.05 0.01 0.02 -0.04 0.06 0.02 24 1 -0.03 0.02 -0.03 -0.04 0.05 0.04 0.10 -0.08 -0.06 25 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 27 1 -0.03 -0.01 0.00 -0.02 -0.01 -0.01 -0.05 -0.01 0.03 28 1 -0.02 -0.02 -0.01 -0.01 -0.01 -0.01 -0.04 -0.06 -0.01 29 1 -0.02 -0.02 0.01 -0.00 -0.01 0.01 -0.07 -0.04 0.04 30 1 -0.08 0.06 -0.05 -0.03 0.13 -0.04 -0.20 -0.17 -0.13 31 1 -0.06 -0.07 0.05 0.03 -0.12 0.01 -0.13 -0.03 0.07 32 6 -0.00 -0.00 -0.00 0.01 -0.03 -0.00 0.06 -0.09 0.02 33 1 0.01 0.01 0.01 -0.00 0.10 -0.03 -0.17 0.36 -0.22 34 1 0.01 -0.01 0.01 -0.10 0.05 0.01 -0.42 0.23 -0.11 35 1 0.01 0.00 -0.01 -0.03 0.12 0.01 -0.15 0.45 0.09 36 1 0.02 -0.03 -0.02 -0.02 -0.02 0.02 0.15 -0.13 -0.08 37 1 -0.03 0.02 0.04 -0.11 0.08 0.09 0.14 -0.10 -0.05 67 68 69 A A A Frequencies -- 1461.3048 1501.6219 1506.9269 Red. masses -- 1.2287 1.1381 1.0742 Frc consts -- 1.5459 1.5119 1.4373 IR Inten -- 9.2752 0.6575 3.3576 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.02 -0.03 2 6 -0.00 0.01 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 3 6 -0.01 -0.00 -0.00 0.03 0.01 0.02 0.01 -0.01 0.01 4 6 -0.00 -0.00 0.00 0.00 0.01 -0.04 0.00 -0.01 0.02 5 6 0.01 0.00 -0.02 -0.00 -0.02 -0.01 -0.00 0.02 0.02 6 6 0.03 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 1 -0.22 -0.03 -0.05 0.02 0.00 0.00 -0.00 0.01 -0.00 8 6 -0.00 0.00 0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 9 6 0.01 -0.03 -0.08 0.01 -0.01 0.00 -0.01 0.02 -0.00 10 1 0.05 0.21 0.22 -0.09 0.06 -0.03 0.14 -0.06 0.07 11 1 -0.15 0.12 0.26 0.02 0.08 -0.06 -0.03 -0.15 0.08 12 1 0.03 -0.02 0.32 -0.01 -0.01 0.08 -0.02 0.00 -0.11 13 6 -0.04 0.06 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.02 14 1 0.23 -0.18 -0.06 0.06 0.03 0.07 -0.14 -0.01 -0.09 15 1 0.16 -0.23 0.13 -0.02 0.06 -0.03 0.12 -0.05 0.04 16 1 0.03 -0.30 -0.02 -0.02 -0.04 0.07 0.06 0.05 -0.21 17 6 -0.04 -0.05 0.04 -0.00 0.01 0.00 0.01 -0.01 -0.01 18 1 0.27 0.09 -0.15 -0.03 -0.01 0.01 0.11 0.04 -0.01 19 1 0.06 0.21 -0.23 0.02 -0.04 -0.04 -0.10 0.15 0.17 20 1 0.19 0.27 -0.05 0.05 -0.01 0.01 -0.20 0.01 -0.05 21 1 -0.08 -0.02 0.05 -0.07 0.17 -0.00 0.15 -0.25 -0.03 22 1 -0.00 0.00 0.05 0.09 0.09 0.14 -0.12 -0.12 -0.23 23 1 0.01 0.02 -0.01 -0.16 -0.19 0.11 0.08 0.19 -0.07 24 1 -0.02 0.01 -0.01 0.11 -0.03 0.26 -0.09 0.02 -0.20 25 8 0.00 0.00 -0.00 -0.02 -0.01 -0.00 -0.01 0.00 -0.00 26 6 -0.00 -0.00 0.00 -0.08 -0.04 -0.01 -0.04 0.01 0.00 27 1 0.01 0.00 -0.00 0.33 0.11 0.14 -0.01 -0.00 -0.02 28 1 0.01 0.01 0.00 0.39 0.17 0.22 0.30 0.02 0.22 29 1 0.01 0.00 -0.01 0.38 0.28 -0.29 0.30 -0.09 -0.22 30 1 0.04 0.01 0.03 -0.12 -0.02 -0.07 -0.03 0.02 -0.01 31 1 0.00 -0.01 0.00 -0.04 -0.03 0.02 -0.01 -0.04 0.01 32 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 33 1 0.01 -0.02 0.01 -0.01 0.04 -0.01 0.03 -0.01 0.02 34 1 0.03 -0.02 0.00 -0.01 0.01 0.03 -0.01 -0.00 -0.02 35 1 0.01 -0.02 -0.00 -0.02 -0.01 0.01 0.03 0.02 -0.03 36 1 -0.09 0.01 0.04 0.02 -0.01 -0.01 -0.12 -0.24 0.09 37 1 -0.01 0.01 0.08 0.01 -0.01 -0.00 0.11 -0.03 0.25 70 71 72 A A A Frequencies -- 1510.5889 1515.6750 1518.5110 Red. masses -- 1.0743 1.0525 1.0509 Frc consts -- 1.4443 1.4246 1.4278 IR Inten -- 2.5248 1.8367 0.8698 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.04 -0.00 -0.01 0.01 -0.00 0.02 -0.02 2 6 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 3 6 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 0.00 0.02 -0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 5 6 -0.00 0.02 0.01 0.00 -0.02 -0.01 -0.00 -0.01 -0.01 6 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 7 1 0.01 0.02 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 8 6 0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 9 6 0.01 -0.00 0.00 -0.00 0.02 -0.01 -0.03 -0.01 0.00 10 1 -0.09 0.06 -0.03 0.14 -0.01 0.11 0.21 -0.26 -0.04 11 1 0.03 0.04 -0.06 -0.03 -0.22 0.10 -0.09 0.18 0.13 12 1 -0.05 -0.03 0.07 -0.10 -0.03 -0.09 0.37 0.17 -0.11 13 6 -0.01 -0.00 0.01 -0.03 -0.02 0.00 0.02 0.01 -0.02 14 1 -0.06 0.03 0.00 0.01 0.21 0.25 0.17 -0.09 -0.00 15 1 0.13 0.01 0.01 0.35 0.25 -0.10 -0.30 -0.05 -0.00 16 1 0.04 -0.01 -0.13 0.07 -0.18 -0.18 -0.11 0.02 0.33 17 6 0.01 -0.01 -0.01 0.03 -0.02 0.01 0.02 -0.00 0.02 18 1 0.06 0.02 0.02 0.05 -0.02 -0.31 -0.07 -0.06 -0.28 19 1 -0.06 0.09 0.11 -0.11 0.02 0.26 -0.04 -0.11 0.14 20 1 -0.13 -0.02 -0.02 -0.34 0.24 -0.15 -0.19 0.20 -0.09 21 1 0.08 -0.14 -0.01 -0.10 0.19 0.01 -0.05 0.13 -0.00 22 1 -0.07 -0.06 -0.13 0.08 0.08 0.18 0.06 0.05 0.10 23 1 -0.14 -0.27 0.11 0.00 0.01 -0.00 0.01 0.01 -0.01 24 1 0.11 -0.01 0.29 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 25 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 26 6 0.02 -0.03 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 27 1 0.20 0.06 0.09 0.04 0.01 0.02 0.01 -0.00 -0.01 28 1 -0.25 0.06 -0.22 -0.05 0.02 -0.04 -0.01 0.01 -0.01 29 1 -0.24 0.28 0.18 -0.05 0.05 0.04 -0.01 0.00 0.01 30 1 -0.00 0.03 -0.02 0.01 -0.01 0.01 0.01 0.01 0.01 31 1 0.01 -0.00 -0.01 0.01 0.01 -0.01 -0.02 -0.00 0.02 32 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.02 33 1 0.01 -0.06 0.02 -0.00 0.03 -0.01 -0.03 -0.14 0.01 34 1 0.00 -0.01 -0.07 0.00 0.01 0.04 0.02 -0.03 -0.20 35 1 0.03 0.04 -0.03 -0.02 -0.03 0.02 0.05 0.11 -0.04 36 1 -0.16 -0.33 0.12 0.06 0.11 -0.04 -0.07 -0.19 0.05 37 1 0.16 -0.04 0.34 -0.06 0.02 -0.12 0.09 -0.03 0.18 73 74 75 A A A Frequencies -- 1519.0768 1524.8744 1526.4425 Red. masses -- 1.0631 1.0476 1.0679 Frc consts -- 1.4454 1.4353 1.4660 IR Inten -- 0.5484 3.0210 5.0740 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 0.02 -0.00 0.01 -0.01 -0.00 0.02 -0.01 2 6 0.00 -0.01 -0.01 0.00 -0.01 -0.02 -0.00 -0.00 -0.00 3 6 0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 6 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.02 0.02 5 6 -0.00 0.02 0.01 -0.00 0.01 0.01 0.00 -0.04 -0.02 6 6 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.01 7 1 -0.01 0.01 0.00 -0.01 -0.01 -0.00 0.03 -0.00 0.00 8 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.02 9 6 -0.02 0.01 -0.01 -0.00 -0.01 0.00 0.01 0.02 0.00 10 1 0.28 -0.18 0.09 -0.08 -0.00 -0.07 0.05 0.03 0.07 11 1 -0.10 -0.08 0.20 0.02 0.15 -0.06 0.01 -0.20 0.02 12 1 0.16 0.08 -0.15 0.09 0.03 0.06 -0.16 -0.06 -0.08 13 6 0.02 0.01 0.02 -0.00 0.00 -0.01 0.01 0.00 -0.00 14 1 -0.14 -0.15 -0.26 0.10 0.02 0.08 0.04 -0.06 -0.04 15 1 -0.13 -0.20 0.10 -0.03 0.04 -0.03 -0.16 -0.03 0.00 16 1 0.01 0.17 -0.07 -0.03 -0.06 0.11 -0.05 0.05 0.13 17 6 0.00 -0.01 0.00 0.01 0.01 0.01 -0.01 -0.01 -0.02 18 1 0.08 0.03 -0.01 -0.10 -0.06 -0.16 0.20 0.11 0.28 19 1 -0.03 0.09 0.04 0.01 -0.14 0.02 -0.07 0.28 0.03 20 1 -0.06 0.02 -0.02 -0.04 0.11 -0.04 -0.02 -0.21 0.06 21 1 0.05 -0.14 0.01 0.04 -0.09 -0.01 -0.16 0.35 0.01 22 1 -0.05 -0.05 -0.11 -0.05 -0.04 -0.07 0.18 0.15 0.29 23 1 -0.02 -0.02 0.01 0.01 -0.01 -0.00 0.08 0.18 -0.07 24 1 0.00 0.01 0.03 0.01 -0.01 -0.00 -0.08 0.01 -0.19 25 8 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 26 6 -0.01 -0.04 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 27 1 0.26 0.09 0.17 -0.05 -0.03 -0.08 0.12 0.02 -0.02 28 1 -0.08 0.07 -0.10 -0.00 0.02 -0.01 -0.06 0.08 -0.08 29 1 -0.08 0.34 0.05 -0.01 -0.09 0.01 -0.06 0.09 0.05 30 1 -0.04 -0.02 -0.03 -0.01 -0.04 -0.00 0.01 -0.01 0.01 31 1 -0.03 0.02 0.01 -0.04 0.04 -0.01 0.01 0.00 -0.01 32 6 0.00 -0.00 -0.01 -0.01 -0.02 -0.04 -0.01 -0.01 -0.01 33 1 0.02 0.15 -0.02 0.21 0.45 0.06 0.15 0.14 0.09 34 1 -0.01 0.03 0.20 -0.10 0.13 0.58 -0.09 0.06 0.12 35 1 -0.05 -0.12 0.04 0.00 -0.36 0.01 0.11 -0.06 -0.08 36 1 0.11 0.25 -0.08 -0.07 -0.12 0.05 -0.08 -0.18 0.06 37 1 -0.13 0.04 -0.24 0.09 -0.04 0.11 0.08 -0.02 0.17 76 77 78 A A A Frequencies -- 1528.7939 1535.6942 1540.2057 Red. masses -- 1.0703 1.0578 1.0575 Frc consts -- 1.4739 1.4699 1.4780 IR Inten -- 3.2292 6.0380 8.1855 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.00 -0.00 2 6 -0.00 0.00 0.00 -0.03 -0.03 0.01 -0.00 0.00 0.00 3 6 0.00 -0.00 0.01 0.01 0.01 -0.00 -0.01 -0.01 -0.01 4 6 -0.00 -0.03 0.04 -0.00 0.01 -0.01 0.00 0.00 0.00 5 6 0.00 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 6 6 0.00 0.01 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 7 1 -0.02 -0.01 -0.00 -0.02 0.01 -0.00 0.02 0.00 0.00 8 6 -0.01 0.01 0.01 -0.00 -0.00 0.00 0.01 -0.01 -0.00 9 6 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 10 1 -0.06 0.05 -0.01 0.02 -0.02 -0.00 -0.07 0.04 -0.03 11 1 0.02 -0.03 -0.04 -0.01 0.04 0.02 0.03 0.03 -0.05 12 1 -0.07 -0.04 0.00 0.05 0.02 0.01 -0.02 -0.01 0.04 13 6 -0.01 -0.01 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.01 14 1 0.10 0.08 0.15 -0.05 0.01 -0.02 0.06 -0.01 0.02 15 1 0.05 0.11 -0.06 0.06 -0.01 0.01 -0.05 0.00 -0.01 16 1 -0.01 -0.10 0.07 0.02 0.01 -0.08 -0.02 -0.01 0.08 17 6 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 -0.01 -0.00 18 1 -0.21 -0.10 -0.09 -0.02 -0.01 -0.02 0.07 0.03 0.00 19 1 0.11 -0.27 -0.15 0.01 -0.02 -0.01 -0.04 0.08 0.07 20 1 0.18 0.07 0.02 0.01 0.02 -0.00 -0.09 -0.01 -0.02 21 1 0.06 -0.12 -0.01 0.01 -0.04 0.00 0.00 0.01 -0.00 22 1 -0.07 -0.07 -0.09 -0.01 -0.01 -0.03 -0.00 -0.00 0.00 23 1 0.16 0.34 -0.13 -0.04 -0.08 0.03 0.02 -0.01 -0.01 24 1 -0.17 0.04 -0.36 0.06 -0.02 0.09 -0.02 0.01 -0.00 25 8 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 26 6 -0.01 -0.04 -0.01 -0.00 0.00 -0.00 0.02 0.02 -0.05 27 1 0.30 0.10 0.19 -0.04 -0.01 -0.01 -0.27 0.05 0.62 28 1 -0.06 0.07 -0.08 0.02 -0.02 0.02 -0.02 -0.60 0.22 29 1 -0.05 0.38 0.04 0.01 -0.04 -0.01 0.04 0.22 -0.04 30 1 -0.01 -0.00 0.00 0.00 0.01 -0.01 0.08 0.01 0.05 31 1 0.01 -0.04 0.00 0.03 0.06 -0.04 0.01 0.01 -0.01 32 6 -0.01 -0.00 0.01 -0.04 -0.02 0.02 -0.00 -0.00 -0.00 33 1 0.03 -0.04 0.04 0.43 0.06 0.35 0.02 0.03 0.01 34 1 -0.03 0.00 -0.10 -0.31 0.15 -0.19 -0.01 0.01 0.04 35 1 0.07 0.08 -0.06 0.52 0.16 -0.39 0.01 -0.03 -0.00 36 1 -0.02 -0.03 0.01 0.02 0.12 -0.02 -0.01 -0.00 0.00 37 1 0.04 -0.02 0.03 -0.03 0.00 -0.13 -0.01 0.00 0.01 79 80 81 A A A Frequencies -- 1543.3569 1544.7568 1552.8114 Red. masses -- 1.0574 1.0606 1.0604 Frc consts -- 1.4839 1.4912 1.5065 IR Inten -- 9.4891 8.8894 8.7137 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.01 -0.00 0.01 -0.01 0.00 -0.01 0.00 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 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 4 6 -0.00 -0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.01 5 6 0.00 -0.00 0.00 0.00 -0.02 -0.01 0.00 0.03 0.01 6 6 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.01 7 1 0.02 0.02 0.00 -0.07 -0.01 -0.02 0.04 0.00 0.02 8 6 0.00 -0.03 0.00 -0.03 -0.00 0.01 -0.02 -0.01 -0.03 9 6 -0.00 -0.04 0.02 -0.03 -0.01 -0.00 -0.01 0.01 0.01 10 1 -0.30 -0.01 -0.27 0.18 -0.25 -0.06 0.17 -0.16 0.01 11 1 0.07 0.50 -0.21 -0.09 0.20 0.14 -0.06 0.02 0.13 12 1 0.26 0.09 0.23 0.36 0.16 -0.08 0.16 0.08 -0.11 13 6 -0.01 0.01 0.01 -0.01 -0.02 0.02 -0.02 -0.01 -0.03 14 1 -0.06 0.02 -0.02 -0.22 0.14 0.02 0.32 0.14 0.36 15 1 0.09 -0.01 0.02 0.33 0.08 -0.01 0.03 0.27 -0.14 16 1 0.03 -0.00 -0.11 0.12 -0.02 -0.36 -0.06 -0.29 0.26 17 6 0.01 -0.02 -0.01 -0.01 0.02 -0.01 -0.01 -0.01 -0.02 18 1 0.21 0.09 0.03 -0.11 -0.02 0.18 0.17 0.10 0.29 19 1 -0.12 0.24 0.19 0.10 -0.08 -0.19 -0.03 0.27 -0.04 20 1 -0.24 -0.04 -0.04 0.25 -0.13 0.09 0.03 -0.23 0.07 21 1 -0.00 0.03 -0.00 -0.09 0.17 0.01 0.09 -0.21 0.00 22 1 0.01 0.01 0.02 0.10 0.09 0.15 -0.12 -0.10 -0.17 23 1 0.09 0.18 -0.07 0.02 0.00 -0.01 -0.02 -0.05 0.02 24 1 -0.09 0.02 -0.19 -0.01 -0.00 -0.02 0.02 0.00 0.05 25 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 26 6 -0.01 -0.01 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 27 1 0.11 0.02 -0.04 -0.05 0.00 0.09 0.01 -0.00 -0.03 28 1 -0.00 0.10 -0.04 -0.01 -0.10 0.03 0.01 0.03 -0.00 29 1 -0.01 0.06 0.01 -0.00 0.03 0.00 0.00 -0.01 -0.00 30 1 -0.01 0.00 -0.00 0.02 -0.00 0.02 -0.01 0.00 -0.01 31 1 -0.02 -0.02 0.02 -0.03 0.01 0.01 -0.01 0.01 0.00 32 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 -0.01 -0.02 -0.00 -0.01 0.03 -0.01 0.00 0.00 0.00 34 1 0.00 -0.01 -0.03 0.02 -0.00 0.06 -0.00 0.00 -0.00 35 1 -0.00 0.02 -0.00 -0.03 -0.05 0.02 0.01 0.00 -0.00 36 1 0.06 0.12 -0.05 -0.06 -0.12 0.04 0.02 0.08 -0.01 37 1 -0.09 0.03 -0.11 0.07 -0.03 0.12 -0.05 0.02 -0.05 82 83 84 A A A Frequencies -- 2966.7548 2993.0820 3000.3074 Red. masses -- 1.0826 1.0393 1.0831 Frc consts -- 5.6139 5.4857 5.7444 IR Inten -- 47.9013 81.5112 23.8284 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 0.01 2 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 0.05 -0.01 -0.06 0.01 -0.00 -0.01 -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 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 6 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.08 7 1 -0.00 0.00 0.00 -0.01 0.01 0.03 -0.28 0.15 0.92 8 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 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 -0.01 -0.01 0.01 11 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.00 0.01 12 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 13 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 14 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.04 16 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.00 0.01 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 -0.00 0.00 -0.00 -0.01 0.01 0.00 19 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 20 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.06 21 1 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.08 -0.02 -0.11 22 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 -0.03 0.01 23 1 -0.03 -0.01 -0.05 -0.02 -0.01 -0.03 0.01 0.00 0.01 24 1 0.03 0.04 -0.00 0.04 0.06 -0.01 0.00 0.00 -0.00 25 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 26 6 -0.00 -0.00 0.01 0.03 0.02 -0.04 -0.00 -0.00 0.00 27 1 -0.03 0.09 -0.02 0.16 -0.52 0.08 -0.01 0.02 -0.00 28 1 0.06 -0.05 -0.09 -0.42 0.27 0.59 0.02 -0.01 -0.02 29 1 0.02 -0.00 0.03 -0.14 0.01 -0.21 0.00 -0.00 0.01 30 1 -0.56 0.13 0.79 -0.07 0.02 0.12 0.00 -0.00 -0.00 31 1 -0.03 -0.00 -0.05 -0.01 -0.00 -0.01 0.01 0.00 0.01 32 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 33 1 0.02 0.00 -0.02 0.01 -0.00 -0.01 -0.00 0.00 0.00 34 1 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 35 1 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.01 -0.01 -0.00 -0.01 -0.08 -0.02 -0.12 37 1 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.04 0.05 -0.00 85 86 87 A A A Frequencies -- 3036.9090 3037.8659 3040.0614 Red. masses -- 1.0397 1.0902 1.0396 Frc consts -- 5.6499 5.9280 5.6606 IR Inten -- 13.0969 42.6239 30.8058 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.01 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 -0.00 -0.01 0.00 0.01 0.02 -0.02 0.00 0.00 0.00 5 6 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 1 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 -0.00 0.00 8 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 6 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.03 10 1 -0.03 -0.03 0.03 0.03 0.04 -0.03 -0.16 -0.17 0.15 11 1 0.06 0.00 0.03 -0.07 -0.00 -0.03 0.38 0.02 0.16 12 1 -0.02 0.04 -0.00 0.02 -0.04 -0.00 -0.11 0.25 -0.00 13 6 0.02 -0.03 -0.01 0.01 -0.01 -0.00 0.01 -0.02 -0.00 14 1 0.17 0.24 -0.23 0.03 0.04 -0.04 0.10 0.14 -0.14 15 1 -0.02 0.20 0.46 -0.00 0.04 0.09 -0.01 0.12 0.26 16 1 -0.42 -0.08 -0.15 -0.09 -0.02 -0.03 -0.25 -0.05 -0.09 17 6 -0.02 -0.01 0.02 -0.01 -0.01 0.01 0.02 0.02 -0.02 18 1 -0.12 0.23 -0.01 -0.05 0.10 -0.01 0.14 -0.27 0.02 19 1 0.29 0.03 0.15 0.13 0.01 0.07 -0.33 -0.04 -0.17 20 1 0.05 -0.12 -0.32 0.02 -0.06 -0.15 -0.05 0.14 0.36 21 1 -0.03 -0.01 -0.05 0.01 0.00 0.01 -0.01 -0.00 -0.01 22 1 0.04 -0.06 0.01 -0.02 0.03 -0.01 0.02 -0.03 0.00 23 1 -0.03 -0.01 -0.04 0.10 0.03 0.15 -0.03 -0.01 -0.04 24 1 0.06 0.09 -0.01 -0.20 -0.30 0.04 -0.00 -0.01 0.00 25 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 26 6 -0.01 0.02 0.01 0.04 -0.07 -0.02 0.01 -0.01 -0.00 27 1 0.05 -0.15 0.03 -0.19 0.64 -0.13 -0.04 0.14 -0.03 28 1 0.07 -0.04 -0.10 -0.27 0.17 0.41 -0.05 0.03 0.08 29 1 -0.01 0.00 -0.00 0.03 -0.02 0.02 0.01 -0.00 0.01 30 1 0.01 -0.00 -0.01 -0.01 0.01 0.02 0.01 -0.00 -0.01 31 1 -0.01 -0.00 -0.02 -0.01 -0.00 -0.01 -0.02 -0.01 -0.04 32 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 33 1 -0.03 0.01 0.04 0.03 -0.01 -0.03 0.03 -0.01 -0.04 34 1 0.03 0.04 -0.01 -0.02 -0.02 0.00 -0.03 -0.04 0.00 35 1 -0.02 -0.00 -0.03 0.02 0.00 0.02 0.02 0.01 0.03 36 1 0.05 0.01 0.08 0.02 0.00 0.03 -0.07 -0.01 -0.11 37 1 -0.06 -0.08 0.01 -0.03 -0.04 0.00 0.08 0.13 -0.01 88 89 90 A A A Frequencies -- 3041.4839 3046.5872 3048.3668 Red. masses -- 1.0473 1.0479 1.0574 Frc consts -- 5.7081 5.7307 5.7892 IR Inten -- 26.3191 39.6133 47.3794 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 -0.01 0.02 -0.03 -0.01 0.00 -0.01 2 6 0.01 0.00 0.02 0.01 0.00 0.02 0.01 0.00 0.02 3 6 0.00 -0.00 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 0.02 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.01 6 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 1 -0.02 0.01 0.05 -0.01 0.01 0.04 -0.01 0.01 0.04 8 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 9 6 -0.00 -0.01 -0.01 -0.01 -0.01 -0.02 0.01 0.00 0.02 10 1 -0.05 -0.06 0.05 -0.13 -0.14 0.12 0.13 0.14 -0.13 11 1 0.13 0.01 0.06 0.33 0.02 0.14 -0.28 -0.02 -0.12 12 1 -0.05 0.12 0.00 -0.10 0.23 -0.00 0.08 -0.16 0.00 13 6 -0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.00 14 1 -0.02 -0.03 0.03 -0.05 -0.07 0.07 0.06 0.08 -0.08 15 1 0.00 -0.03 -0.07 0.01 -0.07 -0.15 -0.01 0.07 0.16 16 1 0.06 0.01 0.02 0.13 0.02 0.04 -0.14 -0.02 -0.05 17 6 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.01 -0.01 18 1 0.01 -0.02 0.00 -0.05 0.09 -0.01 0.07 -0.14 0.01 19 1 -0.05 -0.01 -0.03 0.08 0.01 0.04 -0.18 -0.02 -0.09 20 1 -0.01 0.02 0.05 0.02 -0.04 -0.10 -0.03 0.07 0.20 21 1 -0.04 -0.01 -0.06 -0.05 -0.02 -0.07 -0.12 -0.04 -0.17 22 1 0.01 -0.01 0.00 0.01 -0.01 0.00 0.02 -0.02 0.00 23 1 0.04 0.01 0.06 0.03 0.01 0.04 0.24 0.07 0.38 24 1 -0.02 -0.04 0.00 -0.03 -0.04 0.01 -0.24 -0.35 0.04 25 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.02 0.01 27 1 -0.01 0.03 -0.01 0.01 -0.04 0.01 0.07 -0.24 0.05 28 1 -0.02 0.01 0.03 0.02 -0.01 -0.03 0.07 -0.04 -0.11 29 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.02 30 1 -0.00 0.00 0.00 0.02 -0.00 -0.02 -0.03 0.01 0.03 31 1 -0.17 -0.05 -0.27 -0.13 -0.03 -0.20 -0.12 -0.03 -0.19 32 6 0.02 -0.04 -0.01 -0.02 0.02 0.01 -0.00 0.01 -0.00 33 1 -0.33 0.06 0.43 0.23 -0.05 -0.30 0.06 -0.01 -0.08 34 1 0.28 0.39 -0.05 -0.18 -0.26 0.03 -0.05 -0.07 0.01 35 1 -0.17 -0.04 -0.25 0.14 0.03 0.21 0.05 0.01 0.07 36 1 0.21 0.03 0.31 0.25 0.04 0.37 0.11 0.02 0.16 37 1 -0.12 -0.18 0.01 -0.15 -0.22 0.02 -0.03 -0.04 0.00 91 92 93 A A A Frequencies -- 3049.7321 3056.1382 3057.5141 Red. masses -- 1.0627 1.0674 1.0765 Frc consts -- 5.8233 5.8740 5.9294 IR Inten -- 4.5949 25.5065 35.5222 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.02 -0.00 0.02 -0.03 0.01 0.02 -0.00 2 6 -0.01 -0.00 -0.01 -0.01 -0.00 -0.02 -0.03 -0.01 -0.05 3 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 4 6 -0.01 -0.03 0.02 0.01 0.01 0.02 0.01 0.02 -0.02 5 6 0.01 0.02 0.03 -0.02 -0.02 -0.04 0.01 0.01 0.02 6 6 0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.00 0.00 0.00 7 1 -0.00 0.00 0.01 -0.06 0.03 0.19 0.01 -0.01 -0.05 8 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 6 0.01 0.01 0.01 0.00 0.01 0.01 -0.01 -0.00 -0.01 10 1 0.08 0.08 -0.07 0.04 0.04 -0.04 -0.05 -0.05 0.05 11 1 -0.21 -0.01 -0.09 -0.11 -0.01 -0.05 0.23 0.01 0.10 12 1 0.07 -0.15 -0.00 0.05 -0.10 -0.00 -0.03 0.05 -0.00 13 6 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 14 1 0.02 0.04 -0.04 0.03 0.05 -0.04 -0.01 -0.01 0.01 15 1 -0.00 0.02 0.05 -0.00 0.05 0.10 0.00 -0.02 -0.04 16 1 -0.03 -0.00 -0.01 -0.09 -0.01 -0.03 0.02 0.00 0.01 17 6 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.00 0.00 18 1 0.04 -0.08 0.00 0.03 -0.06 0.00 -0.02 0.04 -0.00 19 1 -0.13 -0.02 -0.07 -0.13 -0.02 -0.07 -0.02 -0.00 -0.01 20 1 -0.02 0.06 0.15 -0.02 0.05 0.14 0.00 0.00 0.00 21 1 -0.28 -0.09 -0.38 0.38 0.12 0.52 -0.17 -0.05 -0.23 22 1 0.14 -0.18 0.04 -0.12 0.15 -0.04 0.03 -0.04 0.01 23 1 -0.11 -0.04 -0.17 -0.14 -0.03 -0.22 0.10 0.03 0.16 24 1 0.28 0.42 -0.05 -0.04 -0.07 0.01 -0.16 -0.24 0.03 25 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.01 -0.02 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 27 1 -0.07 0.22 -0.04 0.00 -0.01 0.00 0.03 -0.10 0.02 28 1 -0.06 0.04 0.09 0.00 -0.00 -0.00 0.02 -0.01 -0.03 29 1 0.02 -0.01 0.02 -0.00 0.00 -0.01 -0.01 0.00 -0.01 30 1 0.03 -0.01 -0.04 0.01 -0.00 -0.01 -0.05 0.01 0.06 31 1 0.07 0.02 0.11 0.13 0.03 0.21 0.41 0.10 0.63 32 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.01 33 1 0.05 -0.01 -0.06 0.03 -0.01 -0.04 -0.03 0.01 0.03 34 1 -0.03 -0.05 0.01 -0.02 -0.02 0.00 0.04 0.05 -0.00 35 1 0.02 0.00 0.02 -0.01 -0.00 -0.01 -0.08 -0.02 -0.11 36 1 0.18 0.03 0.26 0.20 0.03 0.30 -0.00 0.00 -0.01 37 1 -0.12 -0.18 0.01 -0.19 -0.28 0.02 -0.16 -0.24 0.02 94 95 96 A A A Frequencies -- 3080.6249 3083.5404 3097.6135 Red. masses -- 1.0987 1.1003 1.1022 Frc consts -- 6.1436 6.1641 6.2313 IR Inten -- 28.5656 69.4601 7.1733 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 -0.05 -0.05 -0.03 -0.00 -0.00 -0.00 2 6 0.00 0.00 0.00 -0.01 -0.00 -0.02 -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 -0.05 -0.04 -0.04 -0.02 -0.02 -0.02 -0.00 -0.00 -0.00 5 6 -0.00 -0.02 -0.01 0.00 -0.01 -0.00 -0.01 0.01 -0.01 6 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 7 1 -0.01 0.00 0.02 -0.01 0.01 0.04 0.00 -0.00 -0.01 8 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 6 -0.01 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 10 1 0.06 0.07 -0.06 0.03 0.04 -0.03 -0.01 -0.01 0.01 11 1 0.11 0.00 0.05 0.12 0.01 0.05 -0.00 0.00 0.00 12 1 -0.01 0.01 -0.00 0.02 -0.05 -0.00 -0.00 0.01 0.00 13 6 0.00 0.00 -0.00 0.01 0.00 0.00 -0.05 -0.03 -0.04 14 1 -0.00 -0.01 0.01 -0.02 -0.03 0.03 0.03 0.06 -0.08 15 1 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.03 0.18 0.41 16 1 -0.04 -0.01 -0.01 -0.07 -0.01 -0.03 0.57 0.09 0.18 17 6 0.01 -0.00 -0.00 -0.01 0.01 0.01 0.03 0.01 0.05 18 1 -0.02 0.04 -0.00 0.04 -0.09 0.01 -0.02 0.05 0.01 19 1 -0.05 -0.01 -0.03 0.04 0.01 0.02 -0.39 -0.04 -0.19 20 1 -0.00 0.01 0.04 0.01 -0.03 -0.09 0.07 -0.14 -0.37 21 1 0.12 0.04 0.17 0.05 0.01 0.06 0.05 0.02 0.07 22 1 -0.11 0.15 -0.03 -0.09 0.12 -0.02 0.12 -0.17 0.03 23 1 0.34 0.08 0.55 0.16 0.04 0.26 0.04 0.01 0.06 24 1 0.28 0.42 -0.07 0.11 0.17 -0.03 0.00 0.01 -0.00 25 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 26 6 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 27 1 -0.02 0.05 -0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 28 1 -0.01 0.01 0.02 -0.01 0.01 0.01 -0.00 0.00 0.00 29 1 0.01 -0.00 0.02 0.00 -0.00 0.01 0.00 -0.00 0.00 30 1 -0.00 0.00 0.00 -0.01 0.00 0.02 -0.00 0.00 0.00 31 1 -0.01 -0.00 -0.02 0.14 0.04 0.21 0.01 0.00 0.02 32 6 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 33 1 0.02 -0.00 -0.02 -0.02 0.01 0.03 -0.01 0.00 0.02 34 1 0.01 0.01 -0.00 -0.03 -0.04 0.01 -0.01 -0.02 0.00 35 1 0.01 0.00 0.02 -0.05 -0.01 -0.07 -0.00 -0.00 -0.01 36 1 -0.12 -0.01 -0.19 0.28 0.03 0.43 0.01 0.00 0.02 37 1 -0.20 -0.30 0.04 0.36 0.54 -0.06 0.03 0.04 -0.00 97 98 99 A A A Frequencies -- 3101.5715 3102.2048 3102.5564 Red. masses -- 1.1014 1.0986 1.0980 Frc consts -- 6.2427 6.2293 6.2271 IR Inten -- 33.8070 31.9750 44.3287 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 3 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 0.00 0.00 5 6 0.00 -0.00 0.00 0.05 -0.04 0.03 -0.03 0.03 -0.01 6 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 7 1 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.01 -0.00 -0.03 8 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 9 6 0.01 -0.00 -0.00 -0.03 0.01 0.00 -0.05 0.01 0.00 10 1 -0.04 -0.05 0.05 0.08 0.09 -0.08 0.17 0.20 -0.19 11 1 -0.09 -0.01 -0.04 0.16 0.01 0.07 0.35 0.02 0.16 12 1 -0.03 0.08 0.00 0.07 -0.17 -0.00 0.13 -0.32 -0.00 13 6 -0.00 -0.00 -0.01 0.02 0.01 -0.03 0.02 0.01 0.04 14 1 -0.01 -0.01 0.01 -0.14 -0.22 0.21 0.05 0.07 -0.06 15 1 -0.00 0.03 0.07 -0.00 0.07 0.15 0.02 -0.15 -0.32 16 1 0.06 0.01 0.02 -0.14 -0.02 -0.06 -0.26 -0.04 -0.08 17 6 -0.01 0.00 -0.00 0.02 0.01 0.03 0.02 0.00 0.03 18 1 0.03 -0.06 0.00 -0.01 0.03 0.01 -0.04 0.09 0.00 19 1 0.06 0.01 0.03 -0.28 -0.03 -0.14 -0.28 -0.03 -0.14 20 1 -0.00 0.01 0.01 0.05 -0.09 -0.24 0.04 -0.08 -0.21 21 1 -0.00 -0.00 -0.01 -0.15 -0.06 -0.22 0.07 0.03 0.10 22 1 -0.03 0.04 -0.01 -0.39 0.53 -0.10 0.25 -0.34 0.06 23 1 0.01 0.00 0.02 -0.10 -0.03 -0.17 -0.02 -0.00 -0.03 24 1 0.01 0.01 -0.00 -0.01 -0.02 0.00 -0.02 -0.04 0.01 25 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 26 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 27 1 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 28 1 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 29 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 30 1 0.01 0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.00 31 1 0.01 0.00 0.01 -0.04 -0.01 -0.06 -0.04 -0.01 -0.07 32 6 -0.06 -0.04 0.05 -0.00 -0.00 0.00 -0.01 -0.01 0.01 33 1 0.40 -0.09 -0.52 0.02 -0.00 -0.02 0.08 -0.02 -0.10 34 1 0.39 0.58 -0.06 0.02 0.04 -0.00 0.09 0.13 -0.01 35 1 -0.07 -0.02 -0.07 0.02 0.00 0.03 0.00 -0.00 0.01 36 1 0.01 0.00 0.02 -0.02 -0.00 -0.03 -0.01 -0.00 -0.02 37 1 0.04 0.05 -0.01 -0.02 -0.04 0.00 0.01 0.01 -0.00 100 101 102 A A A Frequencies -- 3107.1987 3115.3632 3117.9740 Red. masses -- 1.0990 1.0992 1.0990 Frc consts -- 6.2517 6.2855 6.2951 IR Inten -- 73.3430 33.1621 39.2831 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 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 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 6 -0.00 0.00 0.00 0.02 -0.02 0.01 -0.01 0.01 -0.01 6 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 1 -0.00 0.00 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.02 8 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 9 6 -0.06 0.01 0.00 0.00 0.02 -0.01 0.02 -0.00 -0.00 10 1 0.16 0.19 -0.17 -0.08 -0.08 0.08 -0.07 -0.07 0.07 11 1 0.40 0.03 0.18 -0.00 0.00 -0.00 -0.11 -0.01 -0.05 12 1 0.14 -0.35 -0.00 0.06 -0.13 -0.00 -0.03 0.08 0.00 13 6 -0.02 -0.01 -0.04 -0.04 -0.03 0.05 0.03 0.02 -0.02 14 1 -0.03 -0.04 0.03 0.30 0.44 -0.42 -0.17 -0.25 0.24 15 1 -0.02 0.14 0.30 0.00 -0.12 -0.25 0.00 0.06 0.11 16 1 0.31 0.05 0.10 0.19 0.03 0.08 -0.15 -0.02 -0.06 17 6 -0.02 -0.02 -0.04 0.03 -0.03 -0.00 0.05 -0.06 -0.01 18 1 -0.05 0.09 -0.02 -0.17 0.36 -0.02 -0.32 0.67 -0.05 19 1 0.34 0.04 0.16 -0.12 -0.02 -0.06 -0.21 -0.04 -0.12 20 1 -0.07 0.14 0.39 -0.02 0.05 0.14 -0.04 0.09 0.28 21 1 -0.01 -0.00 -0.01 -0.06 -0.03 -0.09 0.03 0.01 0.04 22 1 0.01 -0.01 0.00 -0.22 0.30 -0.06 0.09 -0.13 0.02 23 1 -0.04 -0.01 -0.06 -0.01 -0.00 -0.02 0.02 0.01 0.04 24 1 -0.02 -0.03 0.00 0.01 0.01 -0.00 0.00 0.01 -0.00 25 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 26 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 27 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 29 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 31 1 -0.03 -0.01 -0.05 -0.01 -0.00 -0.01 0.01 0.00 0.02 32 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 33 1 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.02 34 1 0.02 0.03 -0.00 0.01 0.02 -0.00 0.00 0.00 0.00 35 1 0.01 0.00 0.01 -0.00 -0.00 0.00 -0.02 -0.00 -0.03 36 1 -0.00 -0.00 -0.00 0.01 0.00 0.02 0.02 0.00 0.04 37 1 0.02 0.03 -0.00 0.04 0.07 -0.01 0.08 0.12 -0.01 103 104 105 A A A Frequencies -- 3127.3280 3128.2906 3132.5378 Red. masses -- 1.0969 1.1012 1.1001 Frc consts -- 6.3209 6.3494 6.3605 IR Inten -- 33.8827 42.4289 28.7996 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 4 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 5 6 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 6 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 7 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 9 6 0.00 -0.00 0.00 -0.01 -0.08 0.03 0.00 -0.01 0.00 10 1 0.00 0.00 -0.00 0.41 0.42 -0.40 0.04 0.04 -0.04 11 1 -0.00 -0.00 -0.00 0.02 -0.02 0.02 -0.01 -0.00 -0.00 12 1 -0.00 0.01 0.00 -0.27 0.59 0.01 -0.04 0.09 0.00 13 6 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 14 1 -0.00 -0.00 0.00 0.05 0.08 -0.08 0.00 0.00 -0.00 15 1 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.00 0.00 0.00 16 1 -0.00 -0.00 -0.00 0.04 0.01 0.02 0.00 0.00 0.00 17 6 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 18 1 -0.00 0.00 -0.00 -0.04 0.09 -0.01 -0.01 0.03 -0.00 19 1 -0.00 -0.00 -0.00 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 20 1 -0.00 0.00 0.00 -0.01 0.01 0.04 -0.00 0.00 0.01 21 1 -0.00 -0.00 -0.00 -0.02 -0.01 -0.03 0.00 0.00 0.00 22 1 -0.00 0.00 -0.00 -0.04 0.06 -0.01 0.00 -0.00 0.00 23 1 -0.00 -0.00 -0.01 -0.06 -0.02 -0.09 0.01 0.00 0.01 24 1 -0.01 -0.02 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.00 25 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 26 6 -0.04 0.01 -0.08 0.00 -0.00 0.00 0.00 0.00 0.00 27 1 0.05 -0.17 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 28 1 -0.10 0.07 0.12 0.00 -0.00 -0.00 -0.00 0.00 0.00 29 1 0.53 -0.04 0.81 -0.00 0.00 -0.01 -0.01 0.00 -0.01 30 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 31 1 0.00 -0.00 0.00 0.01 0.00 0.02 0.07 0.02 0.11 32 6 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.04 -0.03 -0.07 33 1 -0.00 0.00 0.00 0.02 -0.00 -0.03 -0.16 0.02 0.18 34 1 -0.00 -0.00 -0.00 -0.02 -0.03 0.01 0.18 0.27 -0.05 35 1 0.01 0.00 0.01 -0.06 -0.01 -0.09 0.50 0.09 0.72 36 1 0.00 0.00 0.00 0.01 0.00 0.01 0.02 0.00 0.04 37 1 -0.00 -0.00 0.00 0.02 0.03 -0.00 0.02 0.04 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 8 and mass 15.99491 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 6 and mass 12.00000 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Molecular mass: 184.18272 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1329.715572 3624.464037 4204.111627 X 0.999995 0.000676 -0.003031 Y -0.000684 0.999996 -0.002810 Z 0.003029 0.002812 0.999991 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06514 0.02390 0.02060 Rotational constants (GHZ): 1.35724 0.49793 0.42928 Zero-point vibrational energy 907162.6 (Joules/Mol) 216.81707 (Kcal/Mol) Warning -- explicit consideration of 23 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 56.78 86.68 119.75 173.43 229.70 (Kelvin) 282.99 319.30 330.25 340.22 369.51 392.31 404.93 428.05 450.58 493.69 526.96 551.51 568.17 577.10 625.90 652.35 719.35 795.18 902.24 935.41 1043.69 1139.04 1203.05 1241.01 1255.25 1298.32 1337.62 1353.19 1359.14 1393.65 1420.79 1429.69 1474.89 1496.73 1514.10 1533.59 1594.03 1612.06 1633.22 1646.44 1654.50 1712.84 1723.03 1745.66 1774.66 1794.09 1803.25 1822.86 1901.69 1906.36 1957.92 1963.86 1988.72 1991.75 2015.53 2022.20 2043.84 2053.68 2054.43 2056.82 2068.46 2102.49 2160.50 2168.13 2173.40 2180.72 2184.80 2185.61 2193.95 2196.21 2199.59 2209.52 2216.01 2220.55 2222.56 2234.15 4268.50 4306.38 4316.77 4369.43 4370.81 4373.97 4376.02 4383.36 4385.92 4387.88 4397.10 4399.08 4432.33 4436.53 4456.77 4462.47 4463.38 4463.89 4470.57 4482.31 4486.07 4499.53 4500.91 4507.02 Zero-point correction= 0.345520 (Hartree/Particle) Thermal correction to Energy= 0.360516 Thermal correction to Enthalpy= 0.361461 Thermal correction to Gibbs Free Energy= 0.304731 Sum of electronic and zero-point Energies= -546.606671 Sum of electronic and thermal Energies= -546.591675 Sum of electronic and thermal Enthalpies= -546.590731 Sum of electronic and thermal Free Energies= -546.647460 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 226.227 58.605 119.397 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.539 Rotational 0.889 2.981 31.383 Vibrational 224.450 52.643 46.476 Vibration 1 0.594 1.981 5.286 Vibration 2 0.597 1.973 4.449 Vibration 3 0.600 1.961 3.813 Vibration 4 0.609 1.932 3.092 Vibration 5 0.622 1.892 2.554 Vibration 6 0.636 1.845 2.164 Vibration 7 0.648 1.808 1.943 Vibration 8 0.652 1.796 1.883 Vibration 9 0.655 1.785 1.829 Vibration 10 0.666 1.751 1.683 Vibration 11 0.676 1.724 1.579 Vibration 12 0.681 1.708 1.525 Vibration 13 0.691 1.678 1.431 Vibration 14 0.701 1.649 1.346 Vibration 15 0.722 1.589 1.198 Vibration 16 0.739 1.542 1.095 Vibration 17 0.753 1.506 1.026 Vibration 18 0.762 1.481 0.982 Vibration 19 0.767 1.468 0.959 Vibration 20 0.796 1.394 0.842 Vibration 21 0.812 1.353 0.786 Vibration 22 0.855 1.250 0.658 Vibration 23 0.908 1.134 0.539 Q Log10(Q) Ln(Q) Total Bot 0.681714-140 -140.166398 -322.745058 Total V=0 0.577600D+19 18.761627 43.200243 Vib (Bot) 0.430617-154 -154.365909 -355.440641 Vib (Bot) 1 0.524268D+01 0.719553 1.656833 Vib (Bot) 2 0.342752D+01 0.534981 1.231838 Vib (Bot) 3 0.247314D+01 0.393248 0.905488 Vib (Bot) 4 0.169517D+01 0.229214 0.527785 Vib (Bot) 5 0.126645D+01 0.102587 0.236215 Vib (Bot) 6 0.101503D+01 0.006479 0.014919 Vib (Bot) 7 0.890592D+00 -0.050321 -0.115869 Vib (Bot) 8 0.858239D+00 -0.066392 -0.152872 Vib (Bot) 9 0.830542D+00 -0.080638 -0.185676 Vib (Bot) 10 0.757454D+00 -0.120644 -0.277792 Vib (Bot) 11 0.707803D+00 -0.150087 -0.345589 Vib (Bot) 12 0.682621D+00 -0.165820 -0.381815 Vib (Bot) 13 0.640114D+00 -0.193743 -0.446109 Vib (Bot) 14 0.602697D+00 -0.219901 -0.506341 Vib (Bot) 15 0.540075D+00 -0.267546 -0.616048 Vib (Bot) 16 0.498342D+00 -0.302472 -0.696468 Vib (Bot) 17 0.470591D+00 -0.327357 -0.753767 Vib (Bot) 18 0.453031D+00 -0.343872 -0.791795 Vib (Bot) 19 0.444008D+00 -0.352609 -0.811913 Vib (Bot) 20 0.398956D+00 -0.399075 -0.918905 Vib (Bot) 21 0.377176D+00 -0.423456 -0.975044 Vib (Bot) 22 0.328733D+00 -0.483157 -1.112510 Vib (Bot) 23 0.283218D+00 -0.547878 -1.261537 Vib (V=0) 0.364851D+05 4.562116 10.504660 Vib (V=0) 1 0.576647D+01 0.760910 1.752060 Vib (V=0) 2 0.396380D+01 0.598112 1.377204 Vib (V=0) 3 0.302318D+01 0.480463 1.106308 Vib (V=0) 4 0.226738D+01 0.355523 0.818623 Vib (V=0) 5 0.186157D+01 0.269880 0.621423 Vib (V=0) 6 0.163150D+01 0.212586 0.489498 Vib (V=0) 7 0.152135D+01 0.182229 0.419598 Vib (V=0) 8 0.149326D+01 0.174137 0.400965 Vib (V=0) 9 0.146943D+01 0.167150 0.384877 Vib (V=0) 10 0.140760D+01 0.148479 0.341886 Vib (V=0) 11 0.136659D+01 0.135640 0.312322 Vib (V=0) 12 0.134615D+01 0.129094 0.297250 Vib (V=0) 13 0.131225D+01 0.118016 0.271741 Vib (V=0) 14 0.128310D+01 0.108260 0.249278 Vib (V=0) 15 0.123599D+01 0.092015 0.211872 Vib (V=0) 16 0.120594D+01 0.081324 0.187256 Vib (V=0) 17 0.118663D+01 0.074314 0.171114 Vib (V=0) 18 0.117471D+01 0.069932 0.161023 Vib (V=0) 19 0.116869D+01 0.067698 0.155881 Vib (V=0) 20 0.113966D+01 0.056776 0.130730 Vib (V=0) 21 0.112631D+01 0.051657 0.118945 Vib (V=0) 22 0.109839D+01 0.040755 0.093841 Vib (V=0) 23 0.107464D+01 0.031264 0.071987 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.982488D+08 7.992327 18.403013 Rotational 0.161133D+07 6.207184 14.292569 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000174 0.000009718 -0.000009709 2 6 0.000012807 0.000001446 0.000004017 3 6 -0.000012626 0.000003669 0.000004827 4 6 0.000004769 -0.000003342 -0.000005490 5 6 -0.000008283 0.000003366 0.000002353 6 6 -0.000000560 -0.000012395 0.000012169 7 1 0.000000375 0.000001473 -0.000003541 8 6 -0.000005125 0.000008722 0.000001268 9 6 0.000004061 -0.000009041 -0.000004895 10 1 -0.000000020 0.000000827 -0.000001337 11 1 -0.000003060 0.000001054 0.000003546 12 1 -0.000003679 0.000002999 -0.000000924 13 6 -0.000001324 -0.000007334 -0.000002145 14 1 -0.000000813 0.000002933 -0.000000586 15 1 -0.000002122 0.000001016 -0.000001053 16 1 -0.000000818 0.000002230 0.000000243 17 6 0.000004112 -0.000003455 0.000001450 18 1 -0.000002844 -0.000001015 -0.000000859 19 1 -0.000001578 -0.000000754 0.000000671 20 1 -0.000001161 -0.000000904 0.000000850 21 1 0.000002020 0.000001029 -0.000000849 22 1 0.000000161 0.000000871 -0.000003392 23 1 0.000001516 0.000000621 0.000001430 24 1 0.000000929 0.000002859 0.000000884 25 8 0.000016839 -0.000005565 0.000001072 26 6 -0.000016949 0.000009825 -0.000005649 27 1 0.000005261 -0.000000121 -0.000001580 28 1 0.000003741 -0.000001158 0.000001097 29 1 0.000002323 0.000000425 -0.000000221 30 1 0.000002252 -0.000000521 -0.000001194 31 1 0.000001610 -0.000002953 -0.000000569 32 6 -0.000000646 -0.000003004 0.000003438 33 1 0.000000403 0.000000451 0.000000207 34 1 -0.000000404 -0.000002115 0.000001567 35 1 0.000001431 0.000001285 -0.000000485 36 1 -0.000002142 -0.000001632 0.000001130 37 1 -0.000000630 -0.000001511 0.000002258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016949 RMS 0.000004574 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012536 RMS 0.000001847 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00126 0.00233 0.00267 0.00294 0.00390 Eigenvalues --- 0.00439 0.00518 0.00583 0.00589 0.00747 Eigenvalues --- 0.01533 0.02195 0.03498 0.03684 0.03850 Eigenvalues --- 0.03967 0.04021 0.04087 0.04372 0.04458 Eigenvalues --- 0.04613 0.04676 0.04717 0.04755 0.04784 Eigenvalues --- 0.04799 0.04868 0.04896 0.04971 0.05003 Eigenvalues --- 0.05204 0.05249 0.05471 0.05648 0.06317 Eigenvalues --- 0.06960 0.07378 0.07450 0.07624 0.08499 Eigenvalues --- 0.08904 0.09149 0.09183 0.09304 0.11732 Eigenvalues --- 0.12207 0.12227 0.12575 0.12614 0.12879 Eigenvalues --- 0.13459 0.13592 0.13823 0.14107 0.14523 Eigenvalues --- 0.14828 0.15189 0.15720 0.15991 0.17514 Eigenvalues --- 0.18158 0.18442 0.18908 0.18994 0.19458 Eigenvalues --- 0.20736 0.22324 0.22759 0.23643 0.24216 Eigenvalues --- 0.25779 0.26452 0.26712 0.26984 0.27405 Eigenvalues --- 0.27625 0.28838 0.30098 0.30963 0.31494 Eigenvalues --- 0.31992 0.32342 0.32573 0.32961 0.33043 Eigenvalues --- 0.33265 0.33327 0.33362 0.33446 0.33522 Eigenvalues --- 0.33585 0.33694 0.33823 0.33848 0.33922 Eigenvalues --- 0.34045 0.34179 0.34267 0.34428 0.34648 Eigenvalues --- 0.34807 0.34812 0.35367 0.36915 0.41510 Angle between quadratic step and forces= 71.35 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023078 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91918 0.00000 0.00000 0.00002 0.00002 2.91920 R2 2.93660 -0.00001 0.00000 -0.00004 -0.00004 2.93656 R3 2.07430 0.00000 0.00000 0.00000 0.00000 2.07430 R4 2.07198 0.00000 0.00000 0.00000 0.00000 2.07198 R5 2.90621 -0.00000 0.00000 -0.00003 -0.00003 2.90618 R6 2.07359 -0.00000 0.00000 -0.00000 -0.00000 2.07358 R7 2.89886 0.00000 0.00000 0.00002 0.00002 2.89888 R8 2.90373 0.00000 0.00000 0.00000 0.00000 2.90374 R9 2.70456 0.00000 0.00000 0.00003 0.00003 2.70459 R10 2.08659 -0.00000 0.00000 -0.00001 -0.00001 2.08658 R11 2.90287 -0.00000 0.00000 -0.00001 -0.00001 2.90286 R12 2.07330 0.00000 0.00000 0.00001 0.00001 2.07331 R13 2.07435 0.00000 0.00000 0.00000 0.00000 2.07435 R14 2.93330 -0.00000 0.00000 -0.00001 -0.00001 2.93328 R15 2.07359 0.00000 0.00000 0.00000 0.00000 2.07360 R16 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 R17 2.07908 0.00000 0.00000 0.00001 0.00001 2.07909 R18 2.97991 0.00000 0.00000 0.00003 0.00003 2.97995 R19 2.91502 -0.00000 0.00000 -0.00003 -0.00003 2.91499 R20 2.91866 0.00000 0.00000 -0.00001 -0.00001 2.91865 R21 2.92281 -0.00000 0.00000 -0.00001 -0.00001 2.92280 R22 2.06911 -0.00000 0.00000 0.00000 0.00000 2.06911 R23 2.07401 0.00000 0.00000 0.00001 0.00001 2.07402 R24 2.06923 -0.00000 0.00000 0.00000 0.00000 2.06923 R25 2.06974 0.00000 0.00000 0.00001 0.00001 2.06974 R26 2.07372 -0.00000 0.00000 -0.00000 -0.00000 2.07372 R27 2.07264 0.00000 0.00000 0.00001 0.00001 2.07265 R28 2.06965 0.00000 0.00000 0.00001 0.00001 2.06966 R29 2.07271 0.00000 0.00000 0.00000 0.00000 2.07272 R30 2.07320 -0.00000 0.00000 -0.00000 -0.00000 2.07320 R31 2.66632 -0.00001 0.00000 -0.00005 -0.00005 2.66627 R32 2.07971 0.00000 0.00000 0.00001 0.00001 2.07973 R33 2.08284 0.00000 0.00000 0.00001 0.00001 2.08284 R34 2.06696 0.00000 0.00000 0.00001 0.00001 2.06696 R35 2.07359 -0.00000 0.00000 -0.00000 -0.00000 2.07359 R36 2.07223 0.00000 0.00000 0.00000 0.00000 2.07223 R37 2.06777 -0.00000 0.00000 -0.00000 -0.00000 2.06777 A1 2.02939 -0.00000 0.00000 -0.00000 -0.00000 2.02939 A2 1.86909 -0.00000 0.00000 -0.00001 -0.00001 1.86908 A3 1.89822 0.00000 0.00000 -0.00004 -0.00004 1.89819 A4 1.87772 0.00000 0.00000 0.00005 0.00005 1.87776 A5 1.93242 0.00000 0.00000 0.00001 0.00001 1.93243 A6 1.84727 -0.00000 0.00000 -0.00001 -0.00001 1.84726 A7 1.94168 0.00000 0.00000 0.00005 0.00005 1.94172 A8 1.90360 0.00000 0.00000 -0.00003 -0.00003 1.90357 A9 1.93882 -0.00000 0.00000 -0.00001 -0.00001 1.93881 A10 1.84045 -0.00000 0.00000 -0.00001 -0.00001 1.84044 A11 1.95309 0.00000 0.00000 0.00000 0.00000 1.95309 A12 1.88203 0.00000 0.00000 -0.00001 -0.00001 1.88203 A13 1.92648 -0.00000 0.00000 0.00001 0.00001 1.92649 A14 1.87996 0.00000 0.00000 0.00002 0.00002 1.87998 A15 1.90026 0.00000 0.00000 0.00001 0.00001 1.90027 A16 1.94884 -0.00000 0.00000 -0.00004 -0.00004 1.94880 A17 1.91450 0.00000 0.00000 0.00002 0.00002 1.91452 A18 1.89268 -0.00000 0.00000 -0.00001 -0.00001 1.89267 A19 1.94223 -0.00000 0.00000 -0.00003 -0.00003 1.94221 A20 1.89111 -0.00000 0.00000 0.00001 0.00001 1.89111 A21 1.92220 0.00000 0.00000 0.00001 0.00001 1.92221 A22 1.94557 0.00000 0.00000 0.00002 0.00002 1.94559 A23 1.91139 0.00000 0.00000 0.00002 0.00002 1.91141 A24 1.84908 -0.00000 0.00000 -0.00002 -0.00002 1.84906 A25 2.01477 0.00000 0.00000 0.00003 0.00003 2.01480 A26 1.86594 -0.00000 0.00000 -0.00002 -0.00002 1.86592 A27 1.91925 0.00000 0.00000 0.00002 0.00002 1.91927 A28 1.86484 0.00000 0.00000 0.00000 0.00000 1.86484 A29 1.93970 -0.00000 0.00000 -0.00002 -0.00002 1.93968 A30 1.84960 -0.00000 0.00000 -0.00003 -0.00003 1.84957 A31 1.89849 0.00000 0.00000 0.00006 0.00006 1.89855 A32 1.84429 0.00000 0.00000 0.00004 0.00004 1.84433 A33 2.02281 0.00000 0.00000 -0.00005 -0.00005 2.02277 A34 1.82951 0.00000 0.00000 -0.00002 -0.00002 1.82949 A35 2.04826 -0.00000 0.00000 -0.00001 -0.00001 2.04826 A36 1.79472 -0.00000 0.00000 -0.00002 -0.00002 1.79470 A37 2.00851 0.00000 0.00000 -0.00005 -0.00005 2.00846 A38 1.91860 -0.00000 0.00000 0.00003 0.00003 1.91863 A39 1.89111 -0.00000 0.00000 -0.00003 -0.00003 1.89108 A40 1.88873 0.00000 0.00000 0.00003 0.00003 1.88876 A41 1.88206 0.00000 0.00000 0.00003 0.00003 1.88210 A42 1.86983 -0.00000 0.00000 -0.00001 -0.00001 1.86981 A43 1.96072 -0.00000 0.00000 -0.00001 -0.00001 1.96070 A44 1.91709 0.00000 0.00000 0.00004 0.00004 1.91713 A45 1.95394 0.00000 0.00000 0.00001 0.00001 1.95395 A46 1.87070 -0.00000 0.00000 -0.00002 -0.00002 1.87068 A47 1.88814 0.00000 0.00000 0.00001 0.00001 1.88816 A48 1.86910 -0.00000 0.00000 -0.00004 -0.00004 1.86906 A49 1.95939 0.00000 0.00000 0.00002 0.00002 1.95941 A50 1.94563 0.00000 0.00000 0.00001 0.00001 1.94564 A51 1.92397 0.00000 0.00000 0.00000 0.00000 1.92397 A52 1.88307 -0.00000 0.00000 0.00001 0.00001 1.88308 A53 1.87081 -0.00000 0.00000 -0.00003 -0.00003 1.87078 A54 1.87744 -0.00000 0.00000 -0.00001 -0.00001 1.87743 A55 1.96011 0.00000 0.00000 0.00002 0.00002 1.96013 A56 1.92818 -0.00000 0.00000 0.00000 0.00000 1.92819 A57 1.94071 -0.00000 0.00000 -0.00001 -0.00001 1.94070 A58 1.87214 -0.00000 0.00000 -0.00001 -0.00001 1.87214 A59 1.88056 -0.00000 0.00000 -0.00001 -0.00001 1.88055 A60 1.87872 0.00000 0.00000 -0.00000 -0.00000 1.87872 A61 2.00310 -0.00000 0.00000 -0.00001 -0.00001 2.00309 A62 1.96907 0.00000 0.00000 0.00002 0.00002 1.96910 A63 1.94668 0.00000 0.00000 0.00004 0.00004 1.94672 A64 1.86627 -0.00000 0.00000 0.00000 0.00000 1.86627 A65 1.88855 -0.00000 0.00000 -0.00000 -0.00000 1.88854 A66 1.89260 -0.00000 0.00000 -0.00004 -0.00004 1.89256 A67 1.89896 -0.00000 0.00000 -0.00003 -0.00003 1.89893 A68 1.93984 0.00000 0.00000 0.00000 0.00000 1.93984 A69 1.93571 0.00000 0.00000 0.00002 0.00002 1.93573 A70 1.93374 -0.00000 0.00000 -0.00002 -0.00002 1.93372 A71 1.88025 -0.00000 0.00000 -0.00001 -0.00001 1.88024 A72 1.88188 0.00000 0.00000 0.00001 0.00001 1.88189 A73 1.89032 -0.00000 0.00000 -0.00000 -0.00000 1.89031 D1 -0.91124 0.00000 0.00000 0.00012 0.00012 -0.91112 D2 1.11164 0.00000 0.00000 0.00013 0.00013 1.11177 D3 -3.09947 0.00000 0.00000 0.00010 0.00010 -3.09937 D4 1.18813 0.00000 0.00000 0.00017 0.00017 1.18830 D5 -3.07217 0.00000 0.00000 0.00018 0.00018 -3.07200 D6 -1.00010 0.00000 0.00000 0.00015 0.00015 -0.99995 D7 -3.10616 -0.00000 0.00000 0.00014 0.00014 -3.10602 D8 -1.08327 -0.00000 0.00000 0.00014 0.00014 -1.08313 D9 0.98881 -0.00000 0.00000 0.00011 0.00011 0.98892 D10 0.81610 -0.00000 0.00000 -0.00016 -0.00016 0.81593 D11 2.77238 -0.00000 0.00000 -0.00015 -0.00015 2.77224 D12 -1.53657 -0.00000 0.00000 -0.00017 -0.00017 -1.53674 D13 -1.27863 -0.00000 0.00000 -0.00019 -0.00019 -1.27882 D14 0.67765 0.00000 0.00000 -0.00017 -0.00017 0.67748 D15 2.65189 -0.00000 0.00000 -0.00019 -0.00019 2.65169 D16 2.99366 -0.00000 0.00000 -0.00021 -0.00021 2.99345 D17 -1.33324 -0.00000 0.00000 -0.00019 -0.00019 -1.33343 D18 0.64099 -0.00000 0.00000 -0.00021 -0.00021 0.64078 D19 0.96295 -0.00000 0.00000 -0.00001 -0.00001 0.96294 D20 -1.16881 0.00000 0.00000 0.00003 0.00003 -1.16879 D21 3.06536 0.00000 0.00000 0.00002 0.00002 3.06539 D22 -1.09844 -0.00000 0.00000 0.00000 0.00000 -1.09844 D23 3.05299 0.00000 0.00000 0.00004 0.00004 3.05302 D24 1.00398 0.00000 0.00000 0.00003 0.00003 1.00401 D25 -3.14000 -0.00000 0.00000 0.00001 0.00001 -3.13999 D26 1.01142 0.00000 0.00000 0.00005 0.00005 1.01147 D27 -1.03758 0.00000 0.00000 0.00005 0.00005 -1.03754 D28 -3.10541 0.00000 0.00000 0.00009 0.00009 -3.10532 D29 -1.01415 0.00000 0.00000 0.00009 0.00009 -1.01405 D30 1.08576 0.00000 0.00000 0.00008 0.00008 1.08585 D31 0.99595 -0.00000 0.00000 0.00004 0.00004 0.99599 D32 3.08722 -0.00000 0.00000 0.00004 0.00004 3.08726 D33 -1.09606 -0.00000 0.00000 0.00003 0.00003 -1.09603 D34 -1.02041 0.00000 0.00000 0.00005 0.00005 -1.02036 D35 1.07086 0.00000 0.00000 0.00005 0.00005 1.07091 D36 -3.11242 -0.00000 0.00000 0.00004 0.00004 -3.11237 D37 -0.99143 0.00000 0.00000 -0.00001 -0.00001 -0.99144 D38 1.15352 0.00000 0.00000 -0.00001 -0.00001 1.15351 D39 -3.11451 -0.00000 0.00000 -0.00002 -0.00002 -3.11453 D40 1.09925 0.00000 0.00000 -0.00001 -0.00001 1.09923 D41 -3.03899 0.00000 0.00000 -0.00001 -0.00001 -3.03900 D42 -1.02383 0.00000 0.00000 -0.00002 -0.00002 -1.02385 D43 -3.08529 0.00000 0.00000 -0.00004 -0.00004 -3.08533 D44 -0.94034 0.00000 0.00000 -0.00004 -0.00004 -0.94038 D45 1.07482 -0.00000 0.00000 -0.00005 -0.00005 1.07477 D46 -2.79698 0.00000 0.00000 0.00012 0.00012 -2.79686 D47 1.36834 0.00000 0.00000 0.00012 0.00012 1.36846 D48 -0.74306 0.00000 0.00000 0.00014 0.00014 -0.74292 D49 0.95981 -0.00000 0.00000 -0.00003 -0.00003 0.95978 D50 -1.11169 -0.00000 0.00000 -0.00004 -0.00004 -1.11173 D51 -3.11205 -0.00000 0.00000 -0.00001 -0.00001 -3.11206 D52 -1.15355 0.00000 0.00000 -0.00003 -0.00003 -1.15358 D53 3.05814 -0.00000 0.00000 -0.00004 -0.00004 3.05810 D54 1.05778 0.00000 0.00000 -0.00001 -0.00001 1.05776 D55 3.08916 0.00000 0.00000 -0.00002 -0.00002 3.08914 D56 1.01766 -0.00000 0.00000 -0.00004 -0.00004 1.01763 D57 -0.98269 0.00000 0.00000 -0.00001 -0.00001 -0.98270 D58 -0.83681 0.00000 0.00000 0.00008 0.00008 -0.83673 D59 -2.80289 -0.00000 0.00000 0.00002 0.00002 -2.80286 D60 1.50283 0.00000 0.00000 0.00007 0.00007 1.50290 D61 1.23530 0.00000 0.00000 0.00008 0.00008 1.23538 D62 -0.73078 -0.00000 0.00000 0.00002 0.00002 -0.73075 D63 -2.70824 0.00000 0.00000 0.00007 0.00007 -2.70817 D64 -3.03774 -0.00000 0.00000 0.00004 0.00004 -3.03770 D65 1.27937 -0.00000 0.00000 -0.00001 -0.00001 1.27936 D66 -0.69810 0.00000 0.00000 0.00003 0.00003 -0.69807 D67 0.94318 -0.00000 0.00000 -0.00028 -0.00028 0.94290 D68 3.08061 0.00000 0.00000 -0.00025 -0.00025 3.08035 D69 -1.16455 -0.00000 0.00000 -0.00027 -0.00027 -1.16482 D70 -1.34056 -0.00000 0.00000 -0.00032 -0.00032 -1.34088 D71 0.79686 -0.00000 0.00000 -0.00029 -0.00029 0.79657 D72 2.83489 -0.00000 0.00000 -0.00030 -0.00030 2.83458 D73 2.94580 -0.00000 0.00000 -0.00027 -0.00027 2.94552 D74 -1.19997 0.00000 0.00000 -0.00025 -0.00025 -1.20021 D75 0.83806 -0.00000 0.00000 -0.00026 -0.00026 0.83780 D76 1.02995 0.00000 0.00000 -0.00011 -0.00011 1.02984 D77 3.11037 -0.00000 0.00000 -0.00012 -0.00012 3.11026 D78 -1.09872 -0.00000 0.00000 -0.00013 -0.00013 -1.09885 D79 -1.12342 0.00000 0.00000 -0.00014 -0.00014 -1.12356 D80 0.95700 -0.00000 0.00000 -0.00015 -0.00015 0.95686 D81 3.03110 -0.00000 0.00000 -0.00016 -0.00016 3.03094 D82 -3.14056 -0.00000 0.00000 -0.00016 -0.00016 -3.14071 D83 -1.06014 -0.00000 0.00000 -0.00016 -0.00016 -1.06030 D84 1.01396 -0.00000 0.00000 -0.00018 -0.00018 1.01378 D85 -1.25170 -0.00000 0.00000 0.00000 0.00000 -1.25169 D86 0.86340 -0.00000 0.00000 0.00003 0.00003 0.86344 D87 2.94715 -0.00000 0.00000 0.00003 0.00003 2.94718 D88 0.95507 -0.00000 0.00000 -0.00001 -0.00001 0.95506 D89 3.07017 0.00000 0.00000 0.00002 0.00002 3.07019 D90 -1.12927 0.00000 0.00000 0.00001 0.00001 -1.12925 D91 2.98019 0.00000 0.00000 0.00003 0.00003 2.98022 D92 -1.18790 0.00000 0.00000 0.00006 0.00006 -1.18784 D93 0.89585 0.00000 0.00000 0.00006 0.00006 0.89590 D94 1.08538 0.00000 0.00000 -0.00015 -0.00015 1.08523 D95 -3.10842 0.00000 0.00000 -0.00015 -0.00015 -3.10857 D96 -1.02348 0.00000 0.00000 -0.00015 -0.00015 -1.02363 D97 -1.09906 0.00000 0.00000 -0.00010 -0.00010 -1.09916 D98 0.99032 0.00000 0.00000 -0.00009 -0.00009 0.99023 D99 3.07527 -0.00000 0.00000 -0.00010 -0.00010 3.07517 D100 -3.12859 -0.00000 0.00000 -0.00014 -0.00014 -3.12873 D101 -1.03921 -0.00000 0.00000 -0.00013 -0.00013 -1.03934 D102 1.04574 -0.00000 0.00000 -0.00014 -0.00014 1.04560 D103 -1.14886 -0.00000 0.00000 -0.00015 -0.00015 -1.14901 D104 0.98107 0.00000 0.00000 -0.00010 -0.00010 0.98096 D105 3.05516 -0.00000 0.00000 -0.00012 -0.00012 3.05505 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001053 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in Energy=-5.737459D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5448 -DE/DX = 0.0 ! ! R2 R(1,6) 1.554 -DE/DX = 0.0 ! ! R3 R(1,36) 1.0977 -DE/DX = 0.0 ! ! R4 R(1,37) 1.0964 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5379 -DE/DX = 0.0 ! ! R6 R(2,31) 1.0973 -DE/DX = 0.0 ! ! R7 R(2,32) 1.534 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5366 -DE/DX = 0.0 ! ! R9 R(3,25) 1.4312 -DE/DX = 0.0 ! ! R10 R(3,30) 1.1042 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5361 -DE/DX = 0.0 ! ! R12 R(4,23) 1.0971 -DE/DX = 0.0 ! ! R13 R(4,24) 1.0977 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5522 -DE/DX = 0.0 ! ! R15 R(5,21) 1.0973 -DE/DX = 0.0 ! ! R16 R(5,22) 1.0942 -DE/DX = 0.0 ! ! R17 R(6,7) 1.1002 -DE/DX = 0.0 ! ! R18 R(6,8) 1.5769 -DE/DX = 0.0 ! ! R19 R(8,9) 1.5426 -DE/DX = 0.0 ! ! R20 R(8,13) 1.5445 -DE/DX = 0.0 ! ! R21 R(8,17) 1.5467 -DE/DX = 0.0 ! ! R22 R(9,10) 1.0949 -DE/DX = 0.0 ! ! R23 R(9,11) 1.0975 -DE/DX = 0.0 ! ! R24 R(9,12) 1.095 -DE/DX = 0.0 ! ! R25 R(13,14) 1.0953 -DE/DX = 0.0 ! ! R26 R(13,15) 1.0974 -DE/DX = 0.0 ! ! R27 R(13,16) 1.0968 -DE/DX = 0.0 ! ! R28 R(17,18) 1.0952 -DE/DX = 0.0 ! ! R29 R(17,19) 1.0968 -DE/DX = 0.0 ! ! R30 R(17,20) 1.0971 -DE/DX = 0.0 ! ! R31 R(25,26) 1.411 -DE/DX = 0.0 ! ! R32 R(26,27) 1.1005 -DE/DX = 0.0 ! ! R33 R(26,28) 1.1022 -DE/DX = 0.0 ! ! R34 R(26,29) 1.0938 -DE/DX = 0.0 ! ! R35 R(32,33) 1.0973 -DE/DX = 0.0 ! ! R36 R(32,34) 1.0966 -DE/DX = 0.0 ! ! R37 R(32,35) 1.0942 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.2756 -DE/DX = 0.0 ! ! A2 A(2,1,36) 107.0907 -DE/DX = 0.0 ! ! A3 A(2,1,37) 108.7601 -DE/DX = 0.0 ! ! A4 A(6,1,36) 107.5854 -DE/DX = 0.0 ! ! A5 A(6,1,37) 110.7192 -DE/DX = 0.0 ! ! A6 A(36,1,37) 105.8408 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.2499 -DE/DX = 0.0 ! ! A8 A(1,2,31) 109.068 -DE/DX = 0.0 ! ! A9 A(1,2,32) 111.086 -DE/DX = 0.0 ! ! A10 A(3,2,31) 105.4501 -DE/DX = 0.0 ! ! A11 A(3,2,32) 111.9041 -DE/DX = 0.0 ! ! A12 A(31,2,32) 107.8327 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.3792 -DE/DX = 0.0 ! ! A14 A(2,3,25) 107.7138 -DE/DX = 0.0 ! ! A15 A(2,3,30) 108.8768 -DE/DX = 0.0 ! ! A16 A(4,3,25) 111.6605 -DE/DX = 0.0 ! ! A17 A(4,3,30) 109.6929 -DE/DX = 0.0 ! ! A18 A(25,3,30) 108.4427 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.2817 -DE/DX = 0.0 ! ! A20 A(3,4,23) 108.3524 -DE/DX = 0.0 ! ! A21 A(3,4,24) 110.1339 -DE/DX = 0.0 ! ! A22 A(5,4,23) 111.473 -DE/DX = 0.0 ! ! A23 A(5,4,24) 109.5147 -DE/DX = 0.0 ! ! A24 A(23,4,24) 105.9444 -DE/DX = 0.0 ! ! A25 A(4,5,6) 115.4378 -DE/DX = 0.0 ! ! A26 A(4,5,21) 106.9104 -DE/DX = 0.0 ! ! A27 A(4,5,22) 109.9647 -DE/DX = 0.0 ! ! A28 A(6,5,21) 106.8472 -DE/DX = 0.0 ! ! A29 A(6,5,22) 111.1365 -DE/DX = 0.0 ! ! A30 A(21,5,22) 105.974 -DE/DX = 0.0 ! ! A31 A(1,6,5) 108.7754 -DE/DX = 0.0 ! ! A32 A(1,6,7) 105.6701 -DE/DX = 0.0 ! ! A33 A(1,6,8) 115.8986 -DE/DX = 0.0 ! ! A34 A(5,6,7) 104.8232 -DE/DX = 0.0 ! ! A35 A(5,6,8) 117.3569 -DE/DX = 0.0 ! ! A36 A(7,6,8) 102.8299 -DE/DX = 0.0 ! ! A37 A(6,8,9) 115.079 -DE/DX = 0.0 ! ! A38 A(6,8,13) 109.9275 -DE/DX = 0.0 ! ! A39 A(6,8,17) 108.3525 -DE/DX = 0.0 ! ! A40 A(9,8,13) 108.2164 -DE/DX = 0.0 ! ! A41 A(9,8,17) 107.8342 -DE/DX = 0.0 ! ! A42 A(13,8,17) 107.1331 -DE/DX = 0.0 ! ! A43 A(8,9,10) 112.3407 -DE/DX = 0.0 ! ! A44 A(8,9,11) 109.8414 -DE/DX = 0.0 ! ! A45 A(8,9,12) 111.9526 -DE/DX = 0.0 ! ! A46 A(10,9,11) 107.1831 -DE/DX = 0.0 ! ! A47 A(10,9,12) 108.1826 -DE/DX = 0.0 ! ! A48 A(11,9,12) 107.0917 -DE/DX = 0.0 ! ! A49 A(8,13,14) 112.2648 -DE/DX = 0.0 ! ! A50 A(8,13,15) 111.4761 -DE/DX = 0.0 ! ! A51 A(8,13,16) 110.2355 -DE/DX = 0.0 ! ! A52 A(14,13,15) 107.8921 -DE/DX = 0.0 ! ! A53 A(14,13,16) 107.1894 -DE/DX = 0.0 ! ! A54 A(15,13,16) 107.5694 -DE/DX = 0.0 ! ! A55 A(8,17,18) 112.306 -DE/DX = 0.0 ! ! A56 A(8,17,19) 110.4769 -DE/DX = 0.0 ! ! A57 A(8,17,20) 111.1945 -DE/DX = 0.0 ! ! A58 A(18,17,19) 107.266 -DE/DX = 0.0 ! ! A59 A(18,17,20) 107.7481 -DE/DX = 0.0 ! ! A60 A(19,17,20) 107.6426 -DE/DX = 0.0 ! ! A61 A(3,25,26) 114.769 -DE/DX = 0.0 ! ! A62 A(25,26,27) 112.8195 -DE/DX = 0.0 ! ! A63 A(25,26,28) 111.5365 -DE/DX = 0.0 ! ! A64 A(25,26,29) 106.9292 -DE/DX = 0.0 ! ! A65 A(27,26,28) 108.2057 -DE/DX = 0.0 ! ! A66 A(27,26,29) 108.4378 -DE/DX = 0.0 ! ! A67 A(28,26,29) 108.8026 -DE/DX = 0.0 ! ! A68 A(2,32,33) 111.1445 -DE/DX = 0.0 ! ! A69 A(2,32,34) 110.9083 -DE/DX = 0.0 ! ! A70 A(2,32,35) 110.7954 -DE/DX = 0.0 ! ! A71 A(33,32,34) 107.7301 -DE/DX = 0.0 ! ! A72 A(33,32,35) 107.8237 -DE/DX = 0.0 ! ! A73 A(34,32,35) 108.3071 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -52.2104 -DE/DX = 0.0 ! ! D2 D(6,1,2,31) 63.6924 -DE/DX = 0.0 ! ! D3 D(6,1,2,32) -177.5864 -DE/DX = 0.0 ! ! D4 D(36,1,2,3) 68.0747 -DE/DX = 0.0 ! ! D5 D(36,1,2,31) -176.0225 -DE/DX = 0.0 ! ! D6 D(36,1,2,32) -57.3013 -DE/DX = 0.0 ! ! D7 D(37,1,2,3) -177.9696 -DE/DX = 0.0 ! ! D8 D(37,1,2,31) -62.0669 -DE/DX = 0.0 ! ! D9 D(37,1,2,32) 56.6544 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 46.7589 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 158.8458 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -88.0388 -DE/DX = 0.0 ! ! D13 D(36,1,6,5) -73.2603 -DE/DX = 0.0 ! ! D14 D(36,1,6,7) 38.8266 -DE/DX = 0.0 ! ! D15 D(36,1,6,8) 151.942 -DE/DX = 0.0 ! ! D16 D(37,1,6,5) 171.5238 -DE/DX = 0.0 ! ! D17 D(37,1,6,7) -76.3893 -DE/DX = 0.0 ! ! D18 D(37,1,6,8) 36.7261 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 55.1728 -DE/DX = 0.0 ! ! D20 D(1,2,3,25) -66.9681 -DE/DX = 0.0 ! ! D21 D(1,2,3,30) 175.6324 -DE/DX = 0.0 ! ! D22 D(31,2,3,4) -62.9359 -DE/DX = 0.0 ! ! D23 D(31,2,3,25) 174.9232 -DE/DX = 0.0 ! ! D24 D(31,2,3,30) 57.5238 -DE/DX = 0.0 ! ! D25 D(32,2,3,4) -179.9088 -DE/DX = 0.0 ! ! D26 D(32,2,3,25) 57.9502 -DE/DX = 0.0 ! ! D27 D(32,2,3,30) -59.4492 -DE/DX = 0.0 ! ! D28 D(1,2,32,33) -177.9269 -DE/DX = 0.0 ! ! D29 D(1,2,32,34) -58.1063 -DE/DX = 0.0 ! ! D30 D(1,2,32,35) 62.2096 -DE/DX = 0.0 ! ! D31 D(3,2,32,33) 57.0639 -DE/DX = 0.0 ! ! D32 D(3,2,32,34) 176.8845 -DE/DX = 0.0 ! ! D33 D(3,2,32,35) -62.7996 -DE/DX = 0.0 ! ! D34 D(31,2,32,33) -58.4649 -DE/DX = 0.0 ! ! D35 D(31,2,32,34) 61.3557 -DE/DX = 0.0 ! ! D36 D(31,2,32,35) -178.3284 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) -56.8046 -DE/DX = 0.0 ! ! D38 D(2,3,4,23) 66.0917 -DE/DX = 0.0 ! ! D39 D(2,3,4,24) -178.4482 -DE/DX = 0.0 ! ! D40 D(25,3,4,5) 62.9822 -DE/DX = 0.0 ! ! D41 D(25,3,4,23) -174.1215 -DE/DX = 0.0 ! ! D42 D(25,3,4,24) -58.6614 -DE/DX = 0.0 ! ! D43 D(30,3,4,5) -176.7739 -DE/DX = 0.0 ! ! D44 D(30,3,4,23) -53.8776 -DE/DX = 0.0 ! ! D45 D(30,3,4,24) 61.5825 -DE/DX = 0.0 ! ! D46 D(2,3,25,26) -160.255 -DE/DX = 0.0 ! ! D47 D(4,3,25,26) 78.4 -DE/DX = 0.0 ! ! D48 D(30,3,25,26) -42.5744 -DE/DX = 0.0 ! ! D49 D(3,4,5,6) 54.9929 -DE/DX = 0.0 ! ! D50 D(3,4,5,21) -63.6954 -DE/DX = 0.0 ! ! D51 D(3,4,5,22) -178.3075 -DE/DX = 0.0 ! ! D52 D(23,4,5,6) -66.0935 -DE/DX = 0.0 ! ! D53 D(23,4,5,21) 175.2183 -DE/DX = 0.0 ! ! D54 D(23,4,5,22) 60.6062 -DE/DX = 0.0 ! ! D55 D(24,4,5,6) 176.9961 -DE/DX = 0.0 ! ! D56 D(24,4,5,21) 58.3078 -DE/DX = 0.0 ! ! D57 D(24,4,5,22) -56.3042 -DE/DX = 0.0 ! ! D58 D(4,5,6,1) -47.9459 -DE/DX = 0.0 ! ! D59 D(4,5,6,7) -160.5937 -DE/DX = 0.0 ! ! D60 D(4,5,6,8) 86.1058 -DE/DX = 0.0 ! ! D61 D(21,5,6,1) 70.7774 -DE/DX = 0.0 ! ! D62 D(21,5,6,7) -41.8704 -DE/DX = 0.0 ! ! D63 D(21,5,6,8) -155.1708 -DE/DX = 0.0 ! ! D64 D(22,5,6,1) -174.0497 -DE/DX = 0.0 ! ! D65 D(22,5,6,7) 73.3024 -DE/DX = 0.0 ! ! D66 D(22,5,6,8) -39.998 -DE/DX = 0.0 ! ! D67 D(1,6,8,9) 54.0404 -DE/DX = 0.0 ! ! D68 D(1,6,8,13) 176.5057 -DE/DX = 0.0 ! ! D69 D(1,6,8,17) -66.7241 -DE/DX = 0.0 ! ! D70 D(5,6,8,9) -76.8084 -DE/DX = 0.0 ! ! D71 D(5,6,8,13) 45.6569 -DE/DX = 0.0 ! ! D72 D(5,6,8,17) 162.4271 -DE/DX = 0.0 ! ! D73 D(7,6,8,9) 168.7817 -DE/DX = 0.0 ! ! D74 D(7,6,8,13) -68.753 -DE/DX = 0.0 ! ! D75 D(7,6,8,17) 48.0172 -DE/DX = 0.0 ! ! D76 D(6,8,9,10) 59.012 -DE/DX = 0.0 ! ! D77 D(6,8,9,11) 178.2113 -DE/DX = 0.0 ! ! D78 D(6,8,9,12) -62.9519 -DE/DX = 0.0 ! ! D79 D(13,8,9,10) -64.367 -DE/DX = 0.0 ! ! D80 D(13,8,9,11) 54.8322 -DE/DX = 0.0 ! ! D81 D(13,8,9,12) 173.669 -DE/DX = 0.0 ! ! D82 D(17,8,9,10) -179.9406 -DE/DX = 0.0 ! ! D83 D(17,8,9,11) -60.7414 -DE/DX = 0.0 ! ! D84 D(17,8,9,12) 58.0954 -DE/DX = 0.0 ! ! D85 D(6,8,13,14) -71.7169 -DE/DX = 0.0 ! ! D86 D(6,8,13,15) 49.4692 -DE/DX = 0.0 ! ! D87 D(6,8,13,16) 168.8591 -DE/DX = 0.0 ! ! D88 D(9,8,13,14) 54.7217 -DE/DX = 0.0 ! ! D89 D(9,8,13,15) 175.9078 -DE/DX = 0.0 ! ! D90 D(9,8,13,16) -64.7022 -DE/DX = 0.0 ! ! D91 D(17,8,13,14) 170.7521 -DE/DX = 0.0 ! ! D92 D(17,8,13,15) -68.0617 -DE/DX = 0.0 ! ! D93 D(17,8,13,16) 51.3282 -DE/DX = 0.0 ! ! D94 D(6,8,17,18) 62.1879 -DE/DX = 0.0 ! ! D95 D(6,8,17,19) -178.0993 -DE/DX = 0.0 ! ! D96 D(6,8,17,20) -58.6408 -DE/DX = 0.0 ! ! D97 D(9,8,17,18) -62.9713 -DE/DX = 0.0 ! ! D98 D(9,8,17,19) 56.7414 -DE/DX = 0.0 ! ! D99 D(9,8,17,20) 176.1999 -DE/DX = 0.0 ! ! D100 D(13,8,17,18) -179.2549 -DE/DX = 0.0 ! ! D101 D(13,8,17,19) -59.5422 -DE/DX = 0.0 ! ! D102 D(13,8,17,20) 59.9163 -DE/DX = 0.0 ! ! D103 D(3,25,26,27) -65.825 -DE/DX = 0.0 ! ! D104 D(3,25,26,28) 56.2111 -DE/DX = 0.0 ! ! D105 D(3,25,26,29) 175.048 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.404191D+00 0.102735D+01 0.342687D+01 x 0.211486D+00 0.537543D+00 0.179305D+01 y 0.210858D+00 0.535947D+00 0.178773D+01 z 0.272366D+00 0.692285D+00 0.230922D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.127287D+03 0.188620D+02 0.209868D+02 aniso 0.318736D+02 0.472318D+01 0.525524D+01 xx 0.126469D+03 0.187408D+02 0.208519D+02 yx -0.576226D+01 -0.853878D+00 -0.950068D+00 yy 0.129875D+03 0.192454D+02 0.214134D+02 zx 0.686275D+01 0.101695D+01 0.113151D+01 zy -0.159089D+02 -0.235745D+01 -0.262302D+01 zz 0.125517D+03 0.185998D+02 0.206950D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.10814979 0.04226069 0.00420969 6 -1.45495713 -1.52355145 1.90855605 6 0.20037621 -2.47498830 4.09960510 6 1.55628286 -0.25062888 5.38234326 6 3.14904766 1.25260207 3.47707170 6 1.70025075 2.24030747 1.12554879 1 3.17825372 2.63784770 -0.28158824 6 0.30482160 4.86117266 1.37797487 6 -2.20788044 4.78603970 2.85378332 1 -1.96332882 4.09424981 4.78842221 1 -3.00615664 6.69595081 2.98233373 1 -3.61996247 3.59848465 1.91705810 6 2.06170788 6.80358570 2.66597240 1 2.32240157 6.40988868 4.68113047 1 3.93461305 6.84018055 1.77647595 1 1.25902313 8.70834121 2.51282069 6 -0.26428177 5.86322200 -1.30806474 1 -1.52821442 4.60897995 -2.36296052 1 -1.18077687 7.71972952 -1.21030727 1 1.47721232 6.07954630 -2.41194453 1 4.62357076 -0.02807155 2.78033471 1 4.13983905 2.78961914 4.44232575 1 0.12897589 0.94764539 6.29091646 1 2.77556618 -0.94326055 6.91091433 8 1.95690112 -4.26483723 3.08682457 6 3.03855799 -5.90912559 4.88560090 1 4.25585958 -4.92128330 6.25218452 1 1.57850810 -6.94829740 5.94700970 1 4.19572033 -7.26647768 3.84114894 1 -1.01296575 -3.45328202 5.48690258 1 -2.88012674 -0.29832090 2.78460360 6 -2.84489359 -3.69403482 0.58173494 1 -4.01041167 -4.76535419 1.92099922 1 -4.09445824 -2.97236845 -0.90551930 1 -1.50108100 -5.00826406 -0.28004181 1 1.41776111 -1.26634881 -0.93129304 1 -1.15577682 0.73724635 -1.48326653 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.404191D+00 0.102735D+01 0.342687D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.404191D+00 0.102735D+01 0.342687D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.127287D+03 0.188620D+02 0.209868D+02 aniso 0.318736D+02 0.472318D+01 0.525524D+01 xx 0.119149D+03 0.176561D+02 0.196450D+02 yx -0.170596D+01 -0.252798D+00 -0.281275D+00 yy 0.145240D+03 0.215223D+02 0.239468D+02 zx 0.610301D+01 0.904372D+00 0.100625D+01 zy -0.748737D+01 -0.110951D+01 -0.123450D+01 zz 0.117472D+03 0.174076D+02 0.193686D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-31G(d)\C12H24O1\BESSELMAN\11-Oct-20 20\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C12H24O A isomer 2\\0,1\C,0.0453886805,0.0105568403,-0.040110142 6\C,0.0159167398,-0.0227156974,1.5040132464\C,1.4373769769,0.017681089 3,2.0896373643\C,2.2007558077,1.2404891226,1.557563402\C,2.2484993111, 1.2432147553,0.0221745155\C,0.8708953671,1.1567667203,-0.6878713594\H, 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A great many people think they are thinking when they are merely rearranging their prejudices. -- William James Job cpu time: 0 days 1 hours 38 minutes 36.7 seconds. Elapsed time: 0 days 0 hours 8 minutes 13.8 seconds. File lengths (MBytes): RWF= 257 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sun Oct 11 17:58:31 2020.