Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/672882/Gau-19862.inp" -scrdir="/scratch/webmo-13362/672882/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 19863. 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 25-Dec-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ------------------------------------------------- #N B3LYP/6-311+G(2d,p) 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=4,6=6,7=112,11=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=4,6=6,7=112,11=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; ------------------------------------------------- C10H20O UW-Bootcamp trans-4-tertbutylcyclohexanol ------------------------------------------------- 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 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 O 5 B9 6 A8 1 D7 0 H 10 B10 5 A9 6 D8 0 H 4 B11 3 A10 2 D9 0 H 4 B12 3 A11 2 D10 0 H 3 B13 2 A12 1 D11 0 H 3 B14 2 A13 1 D12 0 H 2 B15 1 A14 6 D13 0 C 2 B16 1 A15 6 D14 0 C 17 B17 2 A16 1 D15 0 H 18 B18 17 A17 2 D16 0 H 18 B19 17 A18 2 D17 0 H 18 B20 17 A19 2 D18 0 C 17 B21 2 A20 1 D19 0 H 22 B22 17 A21 2 D20 0 H 22 B23 17 A22 2 D21 0 H 22 B24 17 A23 2 D22 0 C 17 B25 2 A24 1 D23 0 H 26 B26 17 A25 2 D24 0 H 26 B27 17 A26 2 D25 0 H 26 B28 17 A27 2 D26 0 H 1 B29 2 A28 3 D27 0 H 1 B30 2 A29 3 D28 0 Variables: B1 1.5439 B2 1.54403 B3 1.53708 B4 1.53333 B5 1.5369 B6 1.11629 B7 1.11597 B8 1.11811 B9 1.41004 B10 0.94213 B11 1.11608 B12 1.11694 B13 1.11377 B14 1.1139 B15 1.11686 B16 1.56027 B17 1.543 B18 1.11295 B19 1.11452 B20 1.11272 B21 1.54754 B22 1.1127 B23 1.11355 B24 1.11405 B25 1.548 B26 1.11381 B27 1.11213 B28 1.11406 B29 1.11452 B30 1.11475 A1 108.6757 A2 112.5422 A3 110.87032 A4 112.04632 A5 110.04223 A6 109.66758 A7 110.145 A8 109.49236 A9 107.41296 A10 109.58503 A11 109.97582 A12 109.7201 A13 111.0289 A14 106.47067 A15 114.40865 A16 112.89388 A17 112.12596 A18 110.86086 A19 112.07692 A20 110.58804 A21 112.19354 A22 111.56673 A23 111.70538 A24 110.46745 A25 111.48651 A26 112.38192 A27 111.54742 A28 109.84928 A29 111.16592 D1 55.10317 D2 -56.40482 D3 -55.9281 D4 179.55037 D5 -62.85888 D6 64.32225 D7 -177.98206 D8 178.62081 D9 64.77935 D10 -177.71978 D11 -65.84717 D12 175.60323 D13 58.26231 D14 175.17599 D15 60.98663 D16 59.26423 D17 178.51363 D18 -62.36341 D19 -178.0039 D20 -71.56396 D21 49.98651 D22 169.90685 D23 -60.1175 D24 -54.1541 D25 67.39793 D26 -174.11416 D27 64.93704 D28 -176.36839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5439 estimate D2E/DX2 ! ! R2 R(1,6) 1.5369 estimate D2E/DX2 ! ! R3 R(1,30) 1.1145 estimate D2E/DX2 ! ! R4 R(1,31) 1.1147 estimate D2E/DX2 ! ! R5 R(2,3) 1.544 estimate D2E/DX2 ! ! R6 R(2,16) 1.1169 estimate D2E/DX2 ! ! R7 R(2,17) 1.5603 estimate D2E/DX2 ! ! R8 R(3,4) 1.5371 estimate D2E/DX2 ! ! R9 R(3,14) 1.1138 estimate D2E/DX2 ! ! R10 R(3,15) 1.1139 estimate D2E/DX2 ! ! R11 R(4,5) 1.5333 estimate D2E/DX2 ! ! R12 R(4,12) 1.1161 estimate D2E/DX2 ! ! R13 R(4,13) 1.1169 estimate D2E/DX2 ! ! R14 R(5,6) 1.534 estimate D2E/DX2 ! ! R15 R(5,9) 1.1181 estimate D2E/DX2 ! ! R16 R(5,10) 1.41 estimate D2E/DX2 ! ! R17 R(6,7) 1.1163 estimate D2E/DX2 ! ! R18 R(6,8) 1.116 estimate D2E/DX2 ! ! R19 R(10,11) 0.9421 estimate D2E/DX2 ! ! R20 R(17,18) 1.543 estimate D2E/DX2 ! ! R21 R(17,22) 1.5475 estimate D2E/DX2 ! ! R22 R(17,26) 1.548 estimate D2E/DX2 ! ! R23 R(18,19) 1.113 estimate D2E/DX2 ! ! R24 R(18,20) 1.1145 estimate D2E/DX2 ! ! R25 R(18,21) 1.1127 estimate D2E/DX2 ! ! R26 R(22,23) 1.1127 estimate D2E/DX2 ! ! R27 R(22,24) 1.1136 estimate D2E/DX2 ! ! R28 R(22,25) 1.114 estimate D2E/DX2 ! ! R29 R(26,27) 1.1138 estimate D2E/DX2 ! ! R30 R(26,28) 1.1121 estimate D2E/DX2 ! ! R31 R(26,29) 1.1141 estimate D2E/DX2 ! ! A1 A(2,1,6) 112.0463 estimate D2E/DX2 ! ! A2 A(2,1,30) 109.8493 estimate D2E/DX2 ! ! A3 A(2,1,31) 111.1659 estimate D2E/DX2 ! ! A4 A(6,1,30) 108.6512 estimate D2E/DX2 ! ! A5 A(6,1,31) 107.601 estimate D2E/DX2 ! ! A6 A(30,1,31) 107.3704 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.6757 estimate D2E/DX2 ! ! A8 A(1,2,16) 106.4707 estimate D2E/DX2 ! ! A9 A(1,2,17) 114.4087 estimate D2E/DX2 ! ! A10 A(3,2,16) 106.3484 estimate D2E/DX2 ! ! A11 A(3,2,17) 114.1643 estimate D2E/DX2 ! ! A12 A(16,2,17) 106.1476 estimate D2E/DX2 ! ! A13 A(2,3,4) 112.5422 estimate D2E/DX2 ! ! A14 A(2,3,14) 109.7201 estimate D2E/DX2 ! ! A15 A(2,3,15) 111.0289 estimate D2E/DX2 ! ! A16 A(4,3,14) 108.5291 estimate D2E/DX2 ! ! A17 A(4,3,15) 107.4562 estimate D2E/DX2 ! ! A18 A(14,3,15) 107.3883 estimate D2E/DX2 ! ! A19 A(3,4,5) 110.8703 estimate D2E/DX2 ! ! A20 A(3,4,12) 109.585 estimate D2E/DX2 ! ! A21 A(3,4,13) 109.9758 estimate D2E/DX2 ! ! A22 A(5,4,12) 109.6582 estimate D2E/DX2 ! ! A23 A(5,4,13) 109.5554 estimate D2E/DX2 ! ! A24 A(12,4,13) 107.1191 estimate D2E/DX2 ! ! A25 A(4,5,6) 110.3273 estimate D2E/DX2 ! ! A26 A(4,5,9) 109.9292 estimate D2E/DX2 ! ! A27 A(4,5,10) 109.6491 estimate D2E/DX2 ! ! A28 A(6,5,9) 110.145 estimate D2E/DX2 ! ! A29 A(6,5,10) 109.4924 estimate D2E/DX2 ! ! A30 A(9,5,10) 107.2424 estimate D2E/DX2 ! ! A31 A(1,6,5) 110.4971 estimate D2E/DX2 ! ! A32 A(1,6,7) 110.0422 estimate D2E/DX2 ! ! A33 A(1,6,8) 109.6676 estimate D2E/DX2 ! ! A34 A(5,6,7) 109.8021 estimate D2E/DX2 ! ! A35 A(5,6,8) 109.6485 estimate D2E/DX2 ! ! A36 A(7,6,8) 107.1202 estimate D2E/DX2 ! ! A37 A(5,10,11) 107.413 estimate D2E/DX2 ! ! A38 A(2,17,18) 112.8939 estimate D2E/DX2 ! ! A39 A(2,17,22) 110.588 estimate D2E/DX2 ! ! A40 A(2,17,26) 110.4674 estimate D2E/DX2 ! ! A41 A(18,17,22) 107.9079 estimate D2E/DX2 ! ! A42 A(18,17,26) 108.0487 estimate D2E/DX2 ! ! A43 A(22,17,26) 106.6931 estimate D2E/DX2 ! ! A44 A(17,18,19) 112.126 estimate D2E/DX2 ! ! A45 A(17,18,20) 110.8609 estimate D2E/DX2 ! ! A46 A(17,18,21) 112.0769 estimate D2E/DX2 ! ! A47 A(19,18,20) 106.7883 estimate D2E/DX2 ! ! A48 A(19,18,21) 107.9749 estimate D2E/DX2 ! ! A49 A(20,18,21) 106.7142 estimate D2E/DX2 ! ! A50 A(17,22,23) 112.1935 estimate D2E/DX2 ! ! A51 A(17,22,24) 111.5667 estimate D2E/DX2 ! ! A52 A(17,22,25) 111.7054 estimate D2E/DX2 ! ! A53 A(23,22,24) 108.1626 estimate D2E/DX2 ! ! A54 A(23,22,25) 105.7338 estimate D2E/DX2 ! ! A55 A(24,22,25) 107.1599 estimate D2E/DX2 ! ! A56 A(17,26,27) 111.4865 estimate D2E/DX2 ! ! A57 A(17,26,28) 112.3819 estimate D2E/DX2 ! ! A58 A(17,26,29) 111.5474 estimate D2E/DX2 ! ! A59 A(27,26,28) 108.1047 estimate D2E/DX2 ! ! A60 A(27,26,29) 107.3189 estimate D2E/DX2 ! ! A61 A(28,26,29) 105.6863 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -55.9281 estimate D2E/DX2 ! ! D2 D(6,1,2,16) 58.2623 estimate D2E/DX2 ! ! D3 D(6,1,2,17) 175.176 estimate D2E/DX2 ! ! D4 D(30,1,2,3) 64.937 estimate D2E/DX2 ! ! D5 D(30,1,2,16) 179.1274 estimate D2E/DX2 ! ! D6 D(30,1,2,17) -63.9589 estimate D2E/DX2 ! ! D7 D(31,1,2,3) -176.3684 estimate D2E/DX2 ! ! D8 D(31,1,2,16) -62.178 estimate D2E/DX2 ! ! D9 D(31,1,2,17) 54.7357 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 58.127 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 179.5504 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -62.8589 estimate D2E/DX2 ! ! D13 D(30,1,6,5) -63.4287 estimate D2E/DX2 ! ! D14 D(30,1,6,7) 57.9946 estimate D2E/DX2 ! ! D15 D(30,1,6,8) 175.5854 estimate D2E/DX2 ! ! D16 D(31,1,6,5) -179.3827 estimate D2E/DX2 ! ! D17 D(31,1,6,7) -57.9593 estimate D2E/DX2 ! ! D18 D(31,1,6,8) 59.6314 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 55.1032 estimate D2E/DX2 ! ! D20 D(1,2,3,14) -65.8472 estimate D2E/DX2 ! ! D21 D(1,2,3,15) 175.6032 estimate D2E/DX2 ! ! D22 D(16,2,3,4) -59.1673 estimate D2E/DX2 ! ! D23 D(16,2,3,14) 179.8824 estimate D2E/DX2 ! ! D24 D(16,2,3,15) 61.3328 estimate D2E/DX2 ! ! D25 D(17,2,3,4) -175.8646 estimate D2E/DX2 ! ! D26 D(17,2,3,14) 63.1851 estimate D2E/DX2 ! ! D27 D(17,2,3,15) -55.3645 estimate D2E/DX2 ! ! D28 D(1,2,17,18) 60.9866 estimate D2E/DX2 ! ! D29 D(1,2,17,22) -178.0039 estimate D2E/DX2 ! ! D30 D(1,2,17,26) -60.1175 estimate D2E/DX2 ! ! D31 D(3,2,17,18) -65.1008 estimate D2E/DX2 ! ! D32 D(3,2,17,22) 55.9087 estimate D2E/DX2 ! ! D33 D(3,2,17,26) 173.7951 estimate D2E/DX2 ! ! D34 D(16,2,17,18) 178.0858 estimate D2E/DX2 ! ! D35 D(16,2,17,22) -60.9047 estimate D2E/DX2 ! ! D36 D(16,2,17,26) 56.9817 estimate D2E/DX2 ! ! D37 D(2,3,4,5) -56.4048 estimate D2E/DX2 ! ! D38 D(2,3,4,12) 64.7794 estimate D2E/DX2 ! ! D39 D(2,3,4,13) -177.7198 estimate D2E/DX2 ! ! D40 D(14,3,4,5) 65.225 estimate D2E/DX2 ! ! D41 D(14,3,4,12) -173.5908 estimate D2E/DX2 ! ! D42 D(14,3,4,13) -56.0899 estimate D2E/DX2 ! ! D43 D(15,3,4,5) -178.9391 estimate D2E/DX2 ! ! D44 D(15,3,4,12) -57.7549 estimate D2E/DX2 ! ! D45 D(15,3,4,13) 59.746 estimate D2E/DX2 ! ! D46 D(3,4,5,6) 56.3332 estimate D2E/DX2 ! ! D47 D(3,4,5,9) -65.3337 estimate D2E/DX2 ! ! D48 D(3,4,5,10) 177.0047 estimate D2E/DX2 ! ! D49 D(12,4,5,6) -64.8078 estimate D2E/DX2 ! ! D50 D(12,4,5,9) 173.5252 estimate D2E/DX2 ! ! D51 D(12,4,5,10) 55.8636 estimate D2E/DX2 ! ! D52 D(13,4,5,6) 177.8953 estimate D2E/DX2 ! ! D53 D(13,4,5,9) 56.2283 estimate D2E/DX2 ! ! D54 D(13,4,5,10) -61.4333 estimate D2E/DX2 ! ! D55 D(4,5,6,1) -57.2168 estimate D2E/DX2 ! ! D56 D(4,5,6,7) -178.7823 estimate D2E/DX2 ! ! D57 D(4,5,6,8) 63.7804 estimate D2E/DX2 ! ! D58 D(9,5,6,1) 64.3222 estimate D2E/DX2 ! ! D59 D(9,5,6,7) -57.2432 estimate D2E/DX2 ! ! D60 D(9,5,6,8) -174.6806 estimate D2E/DX2 ! ! D61 D(10,5,6,1) -177.9821 estimate D2E/DX2 ! ! D62 D(10,5,6,7) 60.4525 estimate D2E/DX2 ! ! D63 D(10,5,6,8) -56.9849 estimate D2E/DX2 ! ! D64 D(4,5,10,11) 57.4445 estimate D2E/DX2 ! ! D65 D(6,5,10,11) 178.6208 estimate D2E/DX2 ! ! D66 D(9,5,10,11) -61.8817 estimate D2E/DX2 ! ! D67 D(2,17,18,19) 59.2642 estimate D2E/DX2 ! ! D68 D(2,17,18,20) 178.5136 estimate D2E/DX2 ! ! D69 D(2,17,18,21) -62.3634 estimate D2E/DX2 ! ! D70 D(22,17,18,19) -63.2569 estimate D2E/DX2 ! ! D71 D(22,17,18,20) 55.9925 estimate D2E/DX2 ! ! D72 D(22,17,18,21) 175.1155 estimate D2E/DX2 ! ! D73 D(26,17,18,19) -178.2678 estimate D2E/DX2 ! ! D74 D(26,17,18,20) -59.0184 estimate D2E/DX2 ! ! D75 D(26,17,18,21) 60.1045 estimate D2E/DX2 ! ! D76 D(2,17,22,23) -71.564 estimate D2E/DX2 ! ! D77 D(2,17,22,24) 49.9865 estimate D2E/DX2 ! ! D78 D(2,17,22,25) 169.9069 estimate D2E/DX2 ! ! D79 D(18,17,22,23) 52.3612 estimate D2E/DX2 ! ! D80 D(18,17,22,24) 173.9116 estimate D2E/DX2 ! ! D81 D(18,17,22,25) -66.168 estimate D2E/DX2 ! ! D82 D(26,17,22,23) 168.263 estimate D2E/DX2 ! ! D83 D(26,17,22,24) -70.1865 estimate D2E/DX2 ! ! D84 D(26,17,22,25) 49.7338 estimate D2E/DX2 ! ! D85 D(2,17,26,27) -54.1541 estimate D2E/DX2 ! ! D86 D(2,17,26,28) 67.3979 estimate D2E/DX2 ! ! D87 D(2,17,26,29) -174.1142 estimate D2E/DX2 ! ! D88 D(18,17,26,27) -178.096 estimate D2E/DX2 ! ! D89 D(18,17,26,28) -56.544 estimate D2E/DX2 ! ! D90 D(18,17,26,29) 61.9439 estimate D2E/DX2 ! ! D91 D(22,17,26,27) 66.0965 estimate D2E/DX2 ! ! D92 D(22,17,26,28) -172.3515 estimate D2E/DX2 ! ! D93 D(22,17,26,29) -53.8636 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= 186 maximum allowed number of steps= 186. 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 1.543896 3 6 0 1.462729 0.000000 2.038311 4 6 0 2.281032 1.164369 1.457585 5 6 0 2.247312 1.144680 -0.075252 6 6 0 0.798067 1.179986 -0.576886 7 1 0 0.783021 1.143049 -1.692464 8 1 0 0.319292 2.141309 -0.273532 9 1 0 2.764444 0.229422 -0.456115 10 8 0 2.946972 2.260323 -0.579266 11 1 0 3.823925 2.221238 -0.237171 12 1 0 1.869804 2.132869 1.829770 13 1 0 3.339233 1.099716 1.809117 14 1 0 1.956125 -0.956667 1.752243 15 1 0 1.509445 0.079708 3.148378 16 1 0 -0.438878 0.976985 1.860555 17 6 0 -0.892138 -1.105801 2.188664 18 6 0 -0.446787 -2.533488 1.808915 19 1 0 0.601073 -2.742494 2.120321 20 1 0 -1.089000 -3.295497 2.307974 21 1 0 -0.523016 -2.718098 0.714268 22 6 0 -0.866891 -0.994144 3.731962 23 1 0 0.110030 -1.310707 4.160345 24 1 0 -1.073529 0.046379 4.070511 25 1 0 -1.631570 -1.651732 4.205192 26 6 0 -2.367797 -0.932254 1.754372 27 1 0 -2.738982 0.095102 1.971964 28 1 0 -2.516352 -1.131001 0.670277 29 1 0 -3.037477 -1.646373 2.286054 30 1 0 0.444078 -0.949603 -0.378433 31 1 0 -1.037455 0.065846 -0.402501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543896 0.000000 3 C 2.508842 1.544028 0.000000 4 C 2.946764 2.562482 1.537081 0.000000 5 C 2.523166 2.997055 2.528440 1.533334 0.000000 6 C 1.536905 2.554799 2.945064 2.517638 1.534012 7 H 2.187262 3.520470 3.960713 3.488166 2.181634 8 H 2.182194 2.826694 3.352204 2.792777 2.179414 9 H 2.811196 3.419770 2.822988 2.184047 1.118114 10 O 3.758890 4.278028 3.763476 2.406938 1.410040 11 H 4.428606 4.767442 3.960677 2.523824 1.915961 12 H 3.375405 2.850793 2.181360 1.116075 2.179022 13 H 3.953828 3.525648 2.187047 1.116935 2.178338 14 H 2.794994 2.187475 1.113771 2.165913 2.800033 15 H 3.492429 2.204345 1.113904 2.151887 3.474248 16 H 2.146806 1.116864 2.145275 2.755977 3.315280 17 C 2.609397 1.560266 2.605917 3.969529 4.477290 18 C 3.144893 2.586197 3.180792 4.608533 4.933272 19 H 3.518283 2.866151 2.875839 4.304074 4.758231 20 H 4.168089 3.553876 4.176642 5.654262 6.043667 21 H 2.858632 2.889617 3.617227 4.846520 4.818621 22 C 3.958202 2.554888 3.046950 4.443129 5.363553 23 H 4.363316 2.928458 2.837389 4.259597 5.342020 24 H 4.209950 2.745614 3.250322 4.396631 5.424168 25 H 4.803528 3.531676 4.122896 5.548714 6.417775 26 C 3.090854 2.553402 3.952550 5.108378 5.381487 27 H 3.376345 2.773862 4.203311 5.158339 5.491432 28 H 2.839095 2.893856 4.357036 5.376195 5.331700 29 H 4.142807 3.533781 4.798309 6.072328 6.426097 30 H 1.114523 2.189589 2.789274 3.348767 2.780214 31 H 1.114745 2.206606 3.494685 3.959676 3.472848 6 7 8 9 10 6 C 0.000000 7 H 1.116290 0.000000 8 H 1.115971 1.795810 0.000000 9 H 2.187417 2.507850 3.109247 0.000000 10 O 2.405187 2.677722 2.648082 2.042802 0.000000 11 H 3.217985 3.539417 3.505733 2.266665 0.942127 12 H 2.801536 3.816671 2.613052 3.106246 2.641967 13 H 3.486686 4.335570 3.813448 2.493806 2.684259 14 H 3.366189 4.201308 4.047276 2.633825 4.094720 15 H 3.948957 5.009205 4.168469 3.819660 4.551581 16 H 2.740869 3.760924 2.546527 4.023317 4.366195 17 C 3.966092 4.788177 4.251316 4.706195 5.807839 18 C 4.586022 5.223888 5.174668 4.803753 6.340476 19 H 4.764407 5.446822 5.446233 4.488928 6.149730 20 H 5.649194 6.261682 6.181126 5.908830 7.449319 21 H 4.313629 4.733555 5.029817 4.567829 6.204734 22 C 5.105399 6.059224 5.223225 5.676592 6.612397 23 H 5.396138 6.381944 5.623119 5.543430 6.577568 24 H 5.136754 6.153157 5.019900 5.937498 6.533483 25 H 6.065479 6.958692 6.184819 6.677684 7.691440 26 C 4.463073 5.110304 4.558468 5.707507 6.624589 27 H 4.492697 5.189482 4.310714 6.016752 6.597501 28 H 4.228646 4.651850 4.431666 5.568331 6.550599 29 H 5.558429 6.181074 5.671500 6.685834 7.699737 30 H 2.167912 2.494144 3.095208 2.603888 4.075345 31 H 2.154266 2.477601 2.482930 3.805794 4.552212 11 12 13 14 15 11 H 0.000000 12 H 2.845812 0.000000 13 H 2.383281 1.796400 0.000000 14 H 4.188738 3.091714 2.478898 0.000000 15 H 4.626544 2.466588 2.486395 1.795212 0.000000 16 H 4.911222 2.582059 3.780454 3.080062 2.501911 17 C 6.260600 4.271547 4.786739 2.885361 2.845010 18 C 6.710654 5.209791 5.247297 2.874642 3.528427 19 H 6.370493 5.046114 4.728313 2.271745 3.137971 20 H 7.813384 6.200836 6.259074 3.879659 4.341682 21 H 6.648171 5.522845 5.539979 3.213436 4.228889 22 C 6.935161 4.570126 5.076718 3.448204 2.672209 23 H 6.753206 4.515152 4.665423 3.054892 2.217136 24 H 6.875405 4.247066 5.069112 3.944524 2.742844 25 H 8.030997 5.676747 6.166079 4.401321 3.739079 26 C 7.228290 5.230481 6.058226 4.323992 4.242679 27 H 7.243789 5.041193 6.162830 4.816485 4.408324 28 H 7.229113 5.588885 6.368747 4.604790 4.879942 29 H 8.270666 6.210658 6.959232 5.069192 4.939378 30 H 4.636545 4.050987 4.167374 2.612684 3.825295 31 H 5.320345 4.208061 5.011541 3.827529 4.369855 16 17 18 19 20 16 H 0.000000 17 C 2.156640 0.000000 18 C 3.510861 1.542996 0.000000 19 H 3.870852 2.216555 1.112954 0.000000 20 H 4.344761 2.201763 1.114520 1.788120 0.000000 21 H 3.869714 2.215761 1.112719 1.800321 1.787072 22 C 2.751492 1.547538 2.498835 2.794465 2.715382 23 H 3.289965 2.221228 2.708221 2.540243 2.967886 24 H 2.480467 2.213994 3.487597 3.792802 3.778216 25 H 3.718869 2.216120 2.814844 3.243631 2.568226 26 C 2.716100 1.547998 2.501441 3.496438 2.743487 27 H 2.465889 2.213584 3.491450 4.385193 3.785698 28 H 3.190025 2.223556 2.747101 3.797087 3.066665 29 H 3.716957 2.214538 2.779624 3.803681 2.552774 30 H 3.082923 2.898251 2.843735 3.079428 3.882052 31 H 2.511949 2.847456 3.463493 4.115358 4.318328 21 22 23 24 25 21 H 0.000000 22 C 3.492383 0.000000 23 H 3.775837 1.112699 0.000000 24 H 4.382894 1.113554 1.802932 0.000000 25 H 3.814784 1.114047 1.775241 1.792520 0.000000 26 C 2.770248 2.483427 3.474415 2.827959 2.658232 27 H 3.795576 2.790837 3.857743 2.679554 3.043862 28 H 2.548372 3.480426 4.371585 3.876797 3.680981 29 H 3.153033 2.688400 3.678646 3.147505 2.379011 30 H 2.292780 4.314623 4.565358 4.805020 5.080445 31 H 3.043380 4.271587 4.902161 4.473200 4.953169 26 27 28 29 30 26 C 0.000000 27 H 1.113815 0.000000 28 H 1.112129 1.802021 0.000000 29 H 1.114057 1.794571 1.774236 0.000000 30 H 3.529278 4.092389 3.145925 4.439167 0.000000 31 H 2.723621 2.921324 2.184131 3.762992 1.796290 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 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 0.277257 -1.265385 0.199128 2 6 0 -0.455588 -0.009285 -0.319299 3 6 0 0.297079 1.243300 0.179244 4 6 0 1.782784 1.233722 -0.214721 5 6 0 2.476497 -0.032766 0.300917 6 6 0 1.756301 -1.283775 -0.218206 7 1 0 2.254815 -2.199739 0.180036 8 1 0 1.832129 -1.325874 -1.330802 9 1 0 2.489371 -0.031936 1.418957 10 8 0 3.818181 -0.048367 -0.132506 11 1 0 4.225671 0.740191 0.183298 12 1 0 1.875589 1.286811 -1.325664 13 1 0 2.293696 2.135604 0.201357 14 1 0 0.225545 1.307912 1.288835 15 1 0 -0.153283 2.172720 -0.238051 16 1 0 -0.350297 -0.017539 -1.431158 17 6 0 -1.988449 0.008829 -0.028710 18 6 0 -2.314000 -0.025524 1.479161 19 1 0 -1.872558 0.839288 2.023124 20 1 0 -3.414806 0.015550 1.648557 21 1 0 -1.950132 -0.958402 1.964426 22 6 0 -2.640900 1.277891 -0.627595 23 1 0 -2.363621 2.197820 -0.066394 24 1 0 -2.353346 1.421757 -1.693719 25 1 0 -3.753128 1.225608 -0.591328 26 6 0 -2.680355 -1.204267 -0.696513 27 1 0 -2.453895 -1.254322 -1.785913 28 1 0 -2.378302 -2.170449 -0.235986 29 1 0 -3.788136 -1.153145 -0.590066 30 1 0 0.220266 -1.304669 1.311500 31 1 0 -0.194784 -2.196688 -0.191394 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2227193 0.5943176 0.5392469 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 622 primitive gaussians, 439 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 684.8000995697 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 417 RedAO= T EigKep= 4.15D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -468.482262274 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0057 ********************************************************************** 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.11755 -10.21940 -10.18726 -10.17636 -10.17026 Alpha occ. eigenvalues -- -10.16994 -10.16927 -10.16762 -10.16291 -10.16257 Alpha occ. eigenvalues -- -10.16231 -1.03215 -0.84359 -0.80136 -0.74450 Alpha occ. eigenvalues -- -0.72163 -0.68193 -0.68035 -0.61856 -0.60835 Alpha occ. eigenvalues -- -0.56351 -0.53235 -0.51475 -0.47902 -0.45817 Alpha occ. eigenvalues -- -0.44470 -0.43902 -0.43346 -0.42417 -0.41203 Alpha occ. eigenvalues -- -0.38597 -0.38303 -0.38000 -0.36843 -0.36459 Alpha occ. eigenvalues -- -0.36077 -0.34456 -0.34391 -0.33664 -0.32234 Alpha occ. eigenvalues -- -0.31466 -0.30791 -0.29559 -0.27009 Alpha virt. eigenvalues -- -0.00450 0.00181 0.01178 0.01605 0.02306 Alpha virt. eigenvalues -- 0.03571 0.03653 0.03891 0.04441 0.05408 Alpha virt. eigenvalues -- 0.06429 0.06506 0.06957 0.07464 0.07558 Alpha virt. eigenvalues -- 0.08056 0.08252 0.09956 0.10154 0.10463 Alpha virt. eigenvalues -- 0.10955 0.11374 0.11508 0.12528 0.13090 Alpha virt. eigenvalues -- 0.13410 0.13802 0.14078 0.15130 0.15592 Alpha virt. eigenvalues -- 0.15784 0.16458 0.16924 0.17064 0.17474 Alpha virt. eigenvalues -- 0.17965 0.18827 0.19001 0.19297 0.19664 Alpha virt. eigenvalues -- 0.20030 0.20915 0.21037 0.21520 0.21679 Alpha virt. eigenvalues -- 0.22305 0.22912 0.23059 0.23547 0.24051 Alpha virt. eigenvalues -- 0.24450 0.25182 0.25377 0.25881 0.26212 Alpha virt. eigenvalues -- 0.26605 0.27120 0.27770 0.28151 0.28631 Alpha virt. eigenvalues -- 0.28932 0.29059 0.29475 0.30757 0.31243 Alpha virt. eigenvalues -- 0.31666 0.32376 0.32584 0.32968 0.34571 Alpha virt. eigenvalues -- 0.35009 0.36082 0.37042 0.38612 0.41138 Alpha virt. eigenvalues -- 0.42021 0.42580 0.43147 0.43690 0.45010 Alpha virt. eigenvalues -- 0.46310 0.47239 0.47609 0.49837 0.50401 Alpha virt. eigenvalues -- 0.50894 0.51241 0.53275 0.54206 0.54416 Alpha virt. eigenvalues -- 0.54799 0.55094 0.56275 0.57679 0.58403 Alpha virt. eigenvalues -- 0.59174 0.59955 0.61174 0.61288 0.61767 Alpha virt. eigenvalues -- 0.62280 0.62601 0.63753 0.64104 0.64245 Alpha virt. eigenvalues -- 0.65591 0.66081 0.66248 0.66325 0.68339 Alpha virt. eigenvalues -- 0.68604 0.69283 0.69603 0.70615 0.70838 Alpha virt. eigenvalues -- 0.71923 0.72836 0.73782 0.74109 0.74380 Alpha virt. eigenvalues -- 0.75012 0.75343 0.76215 0.77762 0.78335 Alpha virt. eigenvalues -- 0.81245 0.81471 0.84506 0.85225 0.86253 Alpha virt. eigenvalues -- 0.88566 0.89211 0.90718 0.91189 0.92987 Alpha virt. eigenvalues -- 0.93126 0.94178 0.98591 1.00713 1.01661 Alpha virt. eigenvalues -- 1.02769 1.03276 1.04833 1.05847 1.06886 Alpha virt. eigenvalues -- 1.08922 1.10035 1.11408 1.12071 1.12787 Alpha virt. eigenvalues -- 1.14711 1.15880 1.17396 1.17973 1.19790 Alpha virt. eigenvalues -- 1.20140 1.21182 1.21860 1.24323 1.24385 Alpha virt. eigenvalues -- 1.25818 1.27200 1.28484 1.28661 1.28763 Alpha virt. eigenvalues -- 1.30729 1.31318 1.32600 1.33523 1.35143 Alpha virt. eigenvalues -- 1.35273 1.36774 1.37272 1.39209 1.39974 Alpha virt. eigenvalues -- 1.41576 1.42015 1.43051 1.46201 1.47466 Alpha virt. eigenvalues -- 1.48496 1.49258 1.50947 1.52228 1.53374 Alpha virt. eigenvalues -- 1.54763 1.57121 1.57931 1.59652 1.60470 Alpha virt. eigenvalues -- 1.64339 1.66033 1.67806 1.73767 1.75493 Alpha virt. eigenvalues -- 1.76924 1.78006 1.79783 1.81424 1.82127 Alpha virt. eigenvalues -- 1.83245 1.85827 1.88014 1.88234 1.90347 Alpha virt. eigenvalues -- 1.91274 1.94584 1.96572 1.98338 1.99810 Alpha virt. eigenvalues -- 2.00990 2.03211 2.04657 2.06259 2.07412 Alpha virt. eigenvalues -- 2.09218 2.12988 2.15579 2.18676 2.19991 Alpha virt. eigenvalues -- 2.20446 2.21227 2.22945 2.23863 2.24280 Alpha virt. eigenvalues -- 2.26609 2.27357 2.28066 2.29792 2.30156 Alpha virt. eigenvalues -- 2.30839 2.32721 2.33713 2.34011 2.34896 Alpha virt. eigenvalues -- 2.35656 2.36502 2.37014 2.37358 2.39126 Alpha virt. eigenvalues -- 2.39647 2.40401 2.41888 2.44328 2.45004 Alpha virt. eigenvalues -- 2.46870 2.47985 2.50289 2.51013 2.54386 Alpha virt. eigenvalues -- 2.59378 2.60378 2.67284 2.68790 2.70063 Alpha virt. eigenvalues -- 2.72314 2.73559 2.75366 2.76725 2.77573 Alpha virt. eigenvalues -- 2.77633 2.79214 2.80552 2.83950 2.85946 Alpha virt. eigenvalues -- 2.87526 2.89900 2.90863 2.93445 2.96384 Alpha virt. eigenvalues -- 2.97162 2.98790 3.00000 3.01448 3.02746 Alpha virt. eigenvalues -- 3.07963 3.08875 3.15924 3.18720 3.19605 Alpha virt. eigenvalues -- 3.22564 3.24460 3.27605 3.29141 3.30320 Alpha virt. eigenvalues -- 3.30661 3.32724 3.33607 3.34444 3.36533 Alpha virt. eigenvalues -- 3.37710 3.38139 3.40369 3.43340 3.46742 Alpha virt. eigenvalues -- 3.49520 3.50421 3.53287 3.54227 3.57178 Alpha virt. eigenvalues -- 3.58690 3.59891 3.60642 3.60860 3.61568 Alpha virt. eigenvalues -- 3.62795 3.65107 3.65672 3.66532 3.67195 Alpha virt. eigenvalues -- 3.67484 3.68117 3.68330 3.72019 3.72716 Alpha virt. eigenvalues -- 3.74788 3.75419 3.77666 3.78234 3.79904 Alpha virt. eigenvalues -- 3.81705 3.82474 3.83202 3.86348 3.87848 Alpha virt. eigenvalues -- 3.88730 3.97082 3.98110 3.99618 4.00406 Alpha virt. eigenvalues -- 4.04562 4.05182 4.10284 4.13632 4.16640 Alpha virt. eigenvalues -- 4.18679 4.19538 4.20815 4.21521 4.22275 Alpha virt. eigenvalues -- 4.24478 4.26237 4.31258 4.34181 4.35033 Alpha virt. eigenvalues -- 4.37530 4.40730 4.40930 4.48433 4.49407 Alpha virt. eigenvalues -- 4.50960 4.51733 4.57583 4.58964 5.12816 Alpha virt. eigenvalues -- 5.49144 5.88465 6.90924 7.02887 7.08067 Alpha virt. eigenvalues -- 7.18529 7.35665 23.75541 23.85591 23.92564 Alpha virt. eigenvalues -- 23.95668 23.96495 23.98002 24.02590 24.05062 Alpha virt. eigenvalues -- 24.05208 24.10009 50.01417 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.552273 -0.044477 0.018117 0.031031 0.046968 0.001731 2 C -0.044477 6.209391 -0.542432 0.254993 -0.136084 0.153163 3 C 0.018117 -0.542432 6.664528 -0.442186 -0.022777 -0.272510 4 C 0.031031 0.254993 -0.442186 5.799248 0.148371 0.035974 5 C 0.046968 -0.136084 -0.022777 0.148371 5.374111 -0.222529 6 C 0.001731 0.153163 -0.272510 0.035974 -0.222529 6.153776 7 H -0.036257 -0.005550 -0.003553 0.018021 -0.037484 0.424553 8 H -0.099518 0.032764 0.009007 -0.008062 -0.031680 0.439724 9 H 0.020434 0.004898 0.033688 -0.054970 0.488862 -0.157257 10 O 0.017092 -0.016148 0.041335 -0.073266 0.327948 -0.158249 11 H -0.004515 0.002034 0.015459 -0.041324 -0.008942 0.033656 12 H 0.013102 0.040316 -0.118420 0.498584 -0.074112 -0.010475 13 H -0.002465 -0.002700 -0.044186 0.422106 -0.031106 0.012311 14 H -0.031490 0.027042 0.396241 -0.038003 -0.012184 0.018090 15 H 0.002117 -0.034430 0.382744 0.016057 0.008220 -0.001700 16 H -0.068577 0.499584 -0.081828 -0.010569 0.019696 -0.017631 17 C 0.203927 -0.798713 0.524598 -0.213324 0.084802 -0.139406 18 C -0.043812 0.095884 -0.050622 -0.013175 -0.055095 0.027545 19 H -0.010083 -0.003610 0.001230 -0.000596 0.000476 0.000961 20 H 0.002696 0.036882 0.002897 0.000867 -0.000367 0.000842 21 H 0.003758 -0.015281 -0.006843 0.001716 0.000190 0.001237 22 C -0.106972 0.157025 -0.098481 0.061828 0.025348 -0.016374 23 H 0.000344 -0.056092 0.015439 0.003980 0.000286 -0.001383 24 H -0.001335 0.024549 -0.016604 -0.001939 -0.000899 -0.000494 25 H 0.002289 0.026451 0.002118 0.000351 -0.000122 0.000602 26 C -0.027461 0.121536 -0.118308 -0.006764 -0.004031 0.015780 27 H -0.012255 0.012104 -0.002971 0.000090 -0.000528 -0.000585 28 H 0.010149 -0.047301 0.000408 -0.001783 0.000619 0.004609 29 H 0.002270 0.030493 0.001771 0.000575 -0.000259 0.000715 30 H 0.407026 0.019296 -0.045478 0.019152 0.007172 -0.041931 31 H 0.423746 -0.061568 0.017652 -0.011913 0.003042 -0.019033 7 8 9 10 11 12 1 C -0.036257 -0.099518 0.020434 0.017092 -0.004515 0.013102 2 C -0.005550 0.032764 0.004898 -0.016148 0.002034 0.040316 3 C -0.003553 0.009007 0.033688 0.041335 0.015459 -0.118420 4 C 0.018021 -0.008062 -0.054970 -0.073266 -0.041324 0.498584 5 C -0.037484 -0.031680 0.488862 0.327948 -0.008942 -0.074112 6 C 0.424553 0.439724 -0.157257 -0.158249 0.033656 -0.010475 7 H 0.582772 -0.036818 -0.006432 0.000849 -0.000904 -0.000064 8 H -0.036818 0.570839 0.007275 0.000234 -0.000653 -0.000655 9 H -0.006432 0.007275 0.652860 -0.061979 -0.007801 0.006521 10 O 0.000849 0.000234 -0.061979 8.108013 0.236264 -0.000366 11 H -0.000904 -0.000653 -0.007801 0.236264 0.515591 -0.000340 12 H -0.000064 -0.000655 0.006521 -0.000366 -0.000340 0.566116 13 H -0.000425 -0.000199 -0.010090 -0.012947 0.011594 -0.040705 14 H -0.000034 -0.000456 -0.001271 0.000301 0.000113 0.007265 15 H 0.000126 -0.000098 -0.000369 -0.000695 -0.000114 -0.006700 16 H 0.000116 0.000271 -0.000670 -0.000637 0.000029 0.000524 17 C -0.003277 -0.000719 0.008687 0.000776 0.001008 -0.006618 18 C -0.000161 0.001339 -0.000213 0.001084 0.000014 0.000850 19 H -0.000005 0.000004 0.000036 0.000002 0.000000 -0.000003 20 H -0.000002 0.000001 0.000001 0.000000 -0.000000 0.000001 21 H 0.000033 -0.000007 0.000022 0.000001 0.000000 0.000004 22 C -0.000228 0.000483 -0.000012 -0.000466 -0.000266 0.000635 23 H -0.000001 0.000002 -0.000001 0.000001 0.000000 0.000008 24 H 0.000000 0.000011 0.000000 0.000000 0.000000 0.000031 25 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000006 26 C 0.000864 -0.002251 -0.000284 -0.000032 0.000079 0.000595 27 H 0.000006 0.000047 -0.000000 -0.000002 0.000000 0.000008 28 H 0.000011 0.000028 -0.000001 0.000000 -0.000000 0.000004 29 H -0.000002 -0.000007 -0.000000 0.000000 -0.000000 0.000000 30 H -0.005609 0.007089 -0.000825 -0.000313 -0.000023 -0.000443 31 H -0.006571 -0.006440 0.000024 -0.000458 0.000045 -0.000057 13 14 15 16 17 18 1 C -0.002465 -0.031490 0.002117 -0.068577 0.203927 -0.043812 2 C -0.002700 0.027042 -0.034430 0.499584 -0.798713 0.095884 3 C -0.044186 0.396241 0.382744 -0.081828 0.524598 -0.050622 4 C 0.422106 -0.038003 0.016057 -0.010569 -0.213324 -0.013175 5 C -0.031106 -0.012184 0.008220 0.019696 0.084802 -0.055095 6 C 0.012311 0.018090 -0.001700 -0.017631 -0.139406 0.027545 7 H -0.000425 -0.000034 0.000126 0.000116 -0.003277 -0.000161 8 H -0.000199 -0.000456 -0.000098 0.000271 -0.000719 0.001339 9 H -0.010090 -0.001271 -0.000369 -0.000670 0.008687 -0.000213 10 O -0.012947 0.000301 -0.000695 -0.000637 0.000776 0.001084 11 H 0.011594 0.000113 -0.000114 0.000029 0.001008 0.000014 12 H -0.040705 0.007265 -0.006700 0.000524 -0.006618 0.000850 13 H 0.616902 -0.006392 -0.006730 0.000018 0.001186 0.000345 14 H -0.006392 0.595582 -0.039624 0.007865 -0.041079 0.007465 15 H -0.006730 -0.039624 0.607156 -0.006534 -0.016711 -0.009532 16 H 0.000018 0.007865 -0.006534 0.632739 -0.044465 0.010180 17 C 0.001186 -0.041079 -0.016711 -0.044465 5.856083 0.104727 18 C 0.000345 0.007465 -0.009532 0.010180 0.104727 5.622263 19 H 0.000036 -0.000651 -0.000494 -0.000258 -0.021417 0.392478 20 H -0.000003 -0.000074 -0.000095 -0.000213 -0.030964 0.409968 21 H -0.000005 0.000204 0.000076 -0.000214 -0.021635 0.395239 22 C -0.001001 0.004590 0.003770 -0.009372 -0.049306 -0.196651 23 H 0.000027 -0.000220 -0.003324 0.000057 -0.001829 -0.019665 24 H 0.000017 0.000146 -0.000113 0.002800 -0.047815 0.024452 25 H -0.000001 -0.000106 0.000267 -0.000104 -0.026271 -0.012086 26 C -0.000397 -0.001694 -0.001553 -0.006933 0.004608 -0.141650 27 H 0.000000 0.000033 0.000014 0.003154 -0.040149 0.026552 28 H -0.000000 0.000036 0.000019 0.000042 -0.005092 -0.024581 29 H -0.000000 0.000004 -0.000035 -0.000044 -0.030894 -0.013789 30 H -0.000067 0.000487 -0.000042 0.007697 -0.044539 0.005876 31 H 0.000139 -0.000175 -0.000419 -0.006676 0.013957 -0.007680 19 20 21 22 23 24 1 C -0.010083 0.002696 0.003758 -0.106972 0.000344 -0.001335 2 C -0.003610 0.036882 -0.015281 0.157025 -0.056092 0.024549 3 C 0.001230 0.002897 -0.006843 -0.098481 0.015439 -0.016604 4 C -0.000596 0.000867 0.001716 0.061828 0.003980 -0.001939 5 C 0.000476 -0.000367 0.000190 0.025348 0.000286 -0.000899 6 C 0.000961 0.000842 0.001237 -0.016374 -0.001383 -0.000494 7 H -0.000005 -0.000002 0.000033 -0.000228 -0.000001 0.000000 8 H 0.000004 0.000001 -0.000007 0.000483 0.000002 0.000011 9 H 0.000036 0.000001 0.000022 -0.000012 -0.000001 0.000000 10 O 0.000002 0.000000 0.000001 -0.000466 0.000001 0.000000 11 H 0.000000 -0.000000 0.000000 -0.000266 0.000000 0.000000 12 H -0.000003 0.000001 0.000004 0.000635 0.000008 0.000031 13 H 0.000036 -0.000003 -0.000005 -0.001001 0.000027 0.000017 14 H -0.000651 -0.000074 0.000204 0.004590 -0.000220 0.000146 15 H -0.000494 -0.000095 0.000076 0.003770 -0.003324 -0.000113 16 H -0.000258 -0.000213 -0.000214 -0.009372 0.000057 0.002800 17 C -0.021417 -0.030964 -0.021635 -0.049306 -0.001829 -0.047815 18 C 0.392478 0.409968 0.395239 -0.196651 -0.019665 0.024452 19 H 0.567311 -0.030419 -0.031347 -0.006391 0.001998 -0.000132 20 H -0.030419 0.557099 -0.030344 -0.021789 0.000048 0.000064 21 H -0.031347 -0.030344 0.565526 0.018831 0.000138 -0.000480 22 C -0.006391 -0.021789 0.018831 5.696310 0.410442 0.409086 23 H 0.001998 0.000048 0.000138 0.410442 0.569439 -0.030463 24 H -0.000132 0.000064 -0.000480 0.409086 -0.030463 0.559746 25 H 0.000226 0.001694 -0.000001 0.402178 -0.031675 -0.029268 26 C 0.019772 -0.025456 -0.003878 -0.073793 0.019457 -0.016566 27 H -0.000481 0.000020 -0.000088 -0.017174 -0.000112 0.001183 28 H 0.000070 0.000128 0.002062 0.021702 -0.000503 -0.000161 29 H 0.000042 0.001892 0.000270 -0.026078 0.000319 0.000194 30 H 0.000179 0.000014 -0.001310 -0.001557 0.000034 0.000029 31 H 0.000088 -0.000128 -0.000613 -0.002161 0.000019 0.000017 25 26 27 28 29 30 1 C 0.002289 -0.027461 -0.012255 0.010149 0.002270 0.407026 2 C 0.026451 0.121536 0.012104 -0.047301 0.030493 0.019296 3 C 0.002118 -0.118308 -0.002971 0.000408 0.001771 -0.045478 4 C 0.000351 -0.006764 0.000090 -0.001783 0.000575 0.019152 5 C -0.000122 -0.004031 -0.000528 0.000619 -0.000259 0.007172 6 C 0.000602 0.015780 -0.000585 0.004609 0.000715 -0.041931 7 H -0.000000 0.000864 0.000006 0.000011 -0.000002 -0.005609 8 H -0.000000 -0.002251 0.000047 0.000028 -0.000007 0.007089 9 H -0.000000 -0.000284 -0.000000 -0.000001 -0.000000 -0.000825 10 O 0.000000 -0.000032 -0.000002 0.000000 0.000000 -0.000313 11 H -0.000000 0.000079 0.000000 -0.000000 -0.000000 -0.000023 12 H -0.000006 0.000595 0.000008 0.000004 0.000000 -0.000443 13 H -0.000001 -0.000397 0.000000 -0.000000 -0.000000 -0.000067 14 H -0.000106 -0.001694 0.000033 0.000036 0.000004 0.000487 15 H 0.000267 -0.001553 0.000014 0.000019 -0.000035 -0.000042 16 H -0.000104 -0.006933 0.003154 0.000042 -0.000044 0.007697 17 C -0.026271 0.004608 -0.040149 -0.005092 -0.030894 -0.044539 18 C -0.012086 -0.141650 0.026552 -0.024581 -0.013789 0.005876 19 H 0.000226 0.019772 -0.000481 0.000070 0.000042 0.000179 20 H 0.001694 -0.025456 0.000020 0.000128 0.001892 0.000014 21 H -0.000001 -0.003878 -0.000088 0.002062 0.000270 -0.001310 22 C 0.402178 -0.073793 -0.017174 0.021702 -0.026078 -0.001557 23 H -0.031675 0.019457 -0.000112 -0.000503 0.000319 0.000034 24 H -0.029268 -0.016566 0.001183 -0.000161 0.000194 0.000029 25 H 0.561117 -0.024383 0.000173 0.000379 0.002388 0.000001 26 C -0.024383 5.616204 0.407159 0.411291 0.406890 0.006158 27 H 0.000173 0.407159 0.560822 -0.030040 -0.029525 0.000100 28 H 0.000379 0.411291 -0.030040 0.569857 -0.031831 -0.000118 29 H 0.002388 0.406890 -0.029525 -0.031831 0.560835 -0.000088 30 H 0.000001 0.006158 0.000100 -0.000118 -0.000088 0.591047 31 H -0.000036 -0.006544 0.000223 -0.001416 0.000128 -0.038907 31 1 C 0.423746 2 C -0.061568 3 C 0.017652 4 C -0.011913 5 C 0.003042 6 C -0.019033 7 H -0.006571 8 H -0.006440 9 H 0.000024 10 O -0.000458 11 H 0.000045 12 H -0.000057 13 H 0.000139 14 H -0.000175 15 H -0.000419 16 H -0.006676 17 C 0.013957 18 C -0.007680 19 H 0.000088 20 H -0.000128 21 H -0.000613 22 C -0.002161 23 H 0.000019 24 H 0.000017 25 H -0.000036 26 C -0.006544 27 H 0.000223 28 H -0.001416 29 H 0.000128 30 H -0.038907 31 H 0.605425 Mulliken charges: 1 1 C -0.269853 2 C 0.015982 3 C -0.260032 4 C -0.395068 5 C 0.102089 6 C -0.265712 7 H 0.116026 8 H 0.118446 9 H 0.078868 10 O -0.408346 11 H 0.248996 12 H 0.124398 13 H 0.094738 14 H 0.107989 15 H 0.108746 16 H 0.069952 17 C 0.779863 18 C -0.537550 19 H 0.120978 20 H 0.124739 21 H 0.122740 22 C -0.584157 23 H 0.123225 24 H 0.123945 25 H 0.123828 26 C -0.568417 27 H 0.122222 28 H 0.121416 29 H 0.123766 30 H 0.109894 31 H 0.106289 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.053670 2 C 0.085934 3 C -0.043298 4 C -0.175931 5 C 0.180957 6 C -0.031240 10 O -0.159350 17 C 0.779863 18 C -0.169092 22 C -0.213160 26 C -0.201013 Electronic spatial extent (au): = 2293.0971 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9657 Y= 1.0941 Z= 0.7651 Tot= 1.6477 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.6887 YY= -72.1314 ZZ= -73.1384 XY= 5.5918 XZ= 3.6056 YZ= 0.3489 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0358 YY= 2.5214 ZZ= 1.5144 XY= 5.5918 XZ= 3.6056 YZ= 0.3489 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.1501 YYY= -0.4537 ZZZ= -2.3327 XYY= 12.8550 XXY= 25.8993 XXZ= 15.4938 XZZ= 7.8883 YZZ= 0.2255 YYZ= 1.5109 XYZ= 1.5660 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2266.1535 YYYY= -586.1492 ZZZZ= -331.0375 XXXY= 118.2790 XXXZ= 52.6170 YYYX= 4.0631 YYYZ= 0.3651 ZZZX= 5.2037 ZZZY= 0.2966 XXYY= -461.0763 XXZZ= -439.0582 YYZZ= -154.2584 XXYZ= 6.5494 YYXZ= -0.2279 ZZXY= 0.4896 N-N= 6.848000995697D+02 E-N=-2.457280430187D+03 KE= 4.658287356407D+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 -0.007737933 -0.004077448 -0.008478564 2 6 -0.000663788 0.008755421 0.000775883 3 6 0.006949423 -0.004974673 0.012293810 4 6 0.001107532 -0.001356235 0.004328018 5 6 -0.001351331 -0.004473757 0.005066463 6 6 0.001474231 0.003459085 -0.008281886 7 1 0.000776826 0.001426519 0.013692556 8 1 0.007653565 -0.009754371 -0.003399573 9 1 -0.009768142 0.004231547 0.005609902 10 8 -0.016530229 0.012090120 -0.017023962 11 1 0.021826130 0.001731612 0.006884895 12 1 0.005300067 -0.009812503 -0.006767839 13 1 -0.011681202 0.000924946 -0.003151031 14 1 -0.005206926 0.008702968 0.004324787 15 1 -0.001581689 -0.003993594 -0.013035445 16 1 0.002875274 -0.009225761 -0.002240093 17 6 -0.008366001 -0.007146321 0.005943029 18 6 0.004393400 -0.011850586 -0.004188745 19 1 -0.011611845 0.002548463 -0.003810863 20 1 0.006669682 0.009799664 -0.005065962 21 1 0.001334008 0.002272253 0.012107498 22 6 0.003091180 0.000682527 0.013223636 23 1 -0.010181923 0.005409040 -0.005186783 24 1 0.002562723 -0.010850853 -0.003580948 25 1 0.007415060 0.007260668 -0.007927524 26 6 -0.011349068 0.001298518 -0.006366508 27 1 0.004154073 -0.010876884 -0.002682424 28 1 0.002441104 0.003902841 0.011459292 29 1 0.009481001 0.007956344 -0.004044143 30 1 -0.006048161 0.009197339 0.003765180 31 1 0.012572961 -0.003256889 0.005757344 ------------------------------------------------------------------- Cartesian Forces: Max 0.021826130 RMS 0.007689474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022743306 RMS 0.004750537 Search for a local minimum. Step number 1 out of a maximum of 186 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 0.00468 Eigenvalues --- 0.00476 0.00600 0.01559 0.01819 0.01855 Eigenvalues --- 0.03350 0.03704 0.03920 0.04191 0.04349 Eigenvalues --- 0.04474 0.04609 0.04721 0.04780 0.04883 Eigenvalues --- 0.05198 0.05216 0.05223 0.05336 0.05349 Eigenvalues --- 0.05409 0.05445 0.05477 0.05641 0.06078 Eigenvalues --- 0.06246 0.07577 0.07937 0.07998 0.08165 Eigenvalues --- 0.08243 0.08520 0.09000 0.12053 0.13307 Eigenvalues --- 0.14319 0.14395 0.15497 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16114 0.17914 Eigenvalues --- 0.20661 0.26796 0.26980 0.27074 0.27531 Eigenvalues --- 0.27822 0.27861 0.28255 0.28711 0.28767 Eigenvalues --- 0.28788 0.31756 0.31877 0.31884 0.31943 Eigenvalues --- 0.31965 0.31976 0.32103 0.32126 0.32126 Eigenvalues --- 0.32174 0.32175 0.32190 0.32199 0.32204 Eigenvalues --- 0.32227 0.32289 0.32314 0.32316 0.32376 Eigenvalues --- 0.43996 0.59502 RFO step: Lambda=-1.37256670D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02818536 RMS(Int)= 0.00045629 Iteration 2 RMS(Cart)= 0.00057081 RMS(Int)= 0.00016075 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00016075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91754 -0.00152 0.00000 -0.00642 -0.00643 2.91111 R2 2.90433 -0.00021 0.00000 -0.00144 -0.00145 2.90288 R3 2.10614 -0.01153 0.00000 -0.03441 -0.03441 2.07174 R4 2.10656 -0.01397 0.00000 -0.04174 -0.04174 2.06482 R5 2.91779 -0.00154 0.00000 -0.00777 -0.00775 2.91004 R6 2.11057 -0.00984 0.00000 -0.02957 -0.02957 2.08099 R7 2.94848 -0.00036 0.00000 -0.00126 -0.00126 2.94721 R8 2.90466 -0.00045 0.00000 -0.00078 -0.00078 2.90389 R9 2.10472 -0.01089 0.00000 -0.03244 -0.03244 2.07228 R10 2.10497 -0.01334 0.00000 -0.03976 -0.03976 2.06522 R11 2.89758 -0.00227 0.00000 -0.00616 -0.00616 2.89142 R12 2.10908 -0.01272 0.00000 -0.03817 -0.03817 2.07091 R13 2.11070 -0.01211 0.00000 -0.03643 -0.03643 2.07427 R14 2.89886 -0.00938 0.00000 -0.02831 -0.02833 2.87053 R15 2.11293 -0.00989 0.00000 -0.02986 -0.02986 2.08307 R16 2.66459 0.01719 0.00000 0.03789 0.03789 2.70248 R17 2.10948 -0.01374 0.00000 -0.04125 -0.04125 2.06824 R18 2.10888 -0.01261 0.00000 -0.03781 -0.03781 2.07107 R19 1.78036 0.02274 0.00000 0.03736 0.03736 1.81772 R20 2.91584 -0.00210 0.00000 -0.00709 -0.00709 2.90875 R21 2.92442 -0.00323 0.00000 -0.01106 -0.01106 2.91336 R22 2.92529 -0.00379 0.00000 -0.01300 -0.01300 2.91230 R23 2.10318 -0.01248 0.00000 -0.03707 -0.03707 2.06611 R24 2.10614 -0.01281 0.00000 -0.03825 -0.03825 2.06789 R25 2.10274 -0.01238 0.00000 -0.03675 -0.03675 2.06599 R26 2.10270 -0.01247 0.00000 -0.03703 -0.03703 2.06567 R27 2.10431 -0.01170 0.00000 -0.03483 -0.03483 2.06948 R28 2.10524 -0.01274 0.00000 -0.03799 -0.03799 2.06726 R29 2.10481 -0.01194 0.00000 -0.03557 -0.03557 2.06924 R30 2.10162 -0.01219 0.00000 -0.03614 -0.03614 2.06548 R31 2.10526 -0.01273 0.00000 -0.03794 -0.03794 2.06732 A1 1.95558 0.00008 0.00000 0.00495 0.00487 1.96045 A2 1.91723 -0.00036 0.00000 -0.00487 -0.00493 1.91230 A3 1.94021 -0.00074 0.00000 -0.00686 -0.00691 1.93331 A4 1.89632 0.00052 0.00000 0.00419 0.00425 1.90057 A5 1.87799 0.00134 0.00000 0.01614 0.01615 1.89414 A6 1.87397 -0.00083 0.00000 -0.01380 -0.01390 1.86007 A7 1.89675 0.00051 0.00000 0.00303 0.00293 1.89968 A8 1.85826 -0.00011 0.00000 0.00134 0.00134 1.85960 A9 1.99681 0.00001 0.00000 0.00005 0.00008 1.99689 A10 1.85613 0.00031 0.00000 0.00365 0.00368 1.85981 A11 1.99254 -0.00019 0.00000 0.00217 0.00220 1.99474 A12 1.85262 -0.00054 0.00000 -0.01041 -0.01043 1.84220 A13 1.96423 -0.00368 0.00000 -0.01193 -0.01193 1.95230 A14 1.91498 0.00123 0.00000 -0.00082 -0.00082 1.91415 A15 1.93782 -0.00046 0.00000 -0.00525 -0.00517 1.93265 A16 1.89419 0.00112 0.00000 0.00763 0.00759 1.90178 A17 1.87546 0.00346 0.00000 0.02496 0.02494 1.90041 A18 1.87428 -0.00155 0.00000 -0.01415 -0.01429 1.85999 A19 1.93505 0.00400 0.00000 0.02618 0.02612 1.96117 A20 1.91262 0.00037 0.00000 0.00800 0.00825 1.92087 A21 1.91944 -0.00134 0.00000 -0.00504 -0.00514 1.91430 A22 1.91390 -0.00328 0.00000 -0.02860 -0.02870 1.88520 A23 1.91210 -0.00047 0.00000 0.00204 0.00194 1.91404 A24 1.86958 0.00057 0.00000 -0.00383 -0.00393 1.86565 A25 1.92558 -0.00082 0.00000 -0.00218 -0.00251 1.92307 A26 1.91863 -0.00244 0.00000 -0.02466 -0.02575 1.89288 A27 1.91374 0.00695 0.00000 0.05058 0.05060 1.96434 A28 1.92239 -0.00096 0.00000 -0.03487 -0.03522 1.88717 A29 1.91100 -0.00481 0.00000 -0.02457 -0.02455 1.88645 A30 1.87173 0.00220 0.00000 0.03707 0.03677 1.90850 A31 1.92854 0.00217 0.00000 0.01738 0.01728 1.94582 A32 1.92060 -0.00015 0.00000 0.00616 0.00615 1.92675 A33 1.91406 0.00096 0.00000 0.00860 0.00880 1.92286 A34 1.91641 -0.00051 0.00000 -0.00443 -0.00455 1.91186 A35 1.91373 -0.00276 0.00000 -0.02456 -0.02466 1.88907 A36 1.86960 0.00020 0.00000 -0.00401 -0.00422 1.86538 A37 1.87471 0.00547 0.00000 0.03151 0.03151 1.90622 A38 1.97037 0.00014 0.00000 -0.00380 -0.00374 1.96663 A39 1.93013 -0.00104 0.00000 -0.01199 -0.01192 1.91820 A40 1.92802 -0.00112 0.00000 -0.01395 -0.01389 1.91413 A41 1.88335 0.00054 0.00000 0.01058 0.01045 1.89380 A42 1.88581 0.00036 0.00000 0.00790 0.00773 1.89354 A43 1.86215 0.00125 0.00000 0.01313 0.01296 1.87510 A44 1.95697 0.00018 0.00000 0.00088 0.00088 1.95784 A45 1.93489 -0.00199 0.00000 -0.01153 -0.01153 1.92336 A46 1.95611 0.00027 0.00000 0.00178 0.00178 1.95789 A47 1.86381 0.00092 0.00000 0.00486 0.00485 1.86866 A48 1.88452 -0.00024 0.00000 -0.00131 -0.00131 1.88321 A49 1.86251 0.00097 0.00000 0.00591 0.00591 1.86843 A50 1.95815 0.00039 0.00000 0.00378 0.00381 1.96195 A51 1.94721 0.00038 0.00000 -0.00017 -0.00021 1.94700 A52 1.94963 -0.00374 0.00000 -0.02070 -0.02071 1.92891 A53 1.88779 -0.00063 0.00000 -0.00507 -0.00507 1.88273 A54 1.84540 0.00241 0.00000 0.01826 0.01830 1.86370 A55 1.87029 0.00139 0.00000 0.00515 0.00509 1.87538 A56 1.94581 0.00029 0.00000 -0.00092 -0.00096 1.94485 A57 1.96143 0.00002 0.00000 0.00170 0.00172 1.96315 A58 1.94687 -0.00333 0.00000 -0.01818 -0.01820 1.92867 A59 1.88678 -0.00042 0.00000 -0.00416 -0.00416 1.88263 A60 1.87307 0.00120 0.00000 0.00392 0.00385 1.87692 A61 1.84457 0.00245 0.00000 0.01897 0.01900 1.86357 D1 -0.97613 -0.00001 0.00000 0.00331 0.00330 -0.97283 D2 1.01687 0.00054 0.00000 0.00966 0.00964 1.02651 D3 3.05740 -0.00019 0.00000 -0.00227 -0.00228 3.05512 D4 1.13337 0.00046 0.00000 0.00855 0.00850 1.14186 D5 3.12636 0.00100 0.00000 0.01489 0.01484 3.14121 D6 -1.11629 0.00027 0.00000 0.00297 0.00292 -1.11338 D7 -3.07821 -0.00127 0.00000 -0.01595 -0.01592 -3.09413 D8 -1.08521 -0.00072 0.00000 -0.00960 -0.00957 -1.09478 D9 0.95532 -0.00145 0.00000 -0.02153 -0.02149 0.93382 D10 1.01451 -0.00096 0.00000 -0.01570 -0.01582 0.99868 D11 3.13375 -0.00027 0.00000 -0.00578 -0.00582 3.12792 D12 -1.09709 0.00046 0.00000 -0.00186 -0.00195 -1.09905 D13 -1.10704 -0.00091 0.00000 -0.01563 -0.01569 -1.12273 D14 1.01220 -0.00022 0.00000 -0.00571 -0.00569 1.00651 D15 3.06454 0.00051 0.00000 -0.00179 -0.00182 3.06273 D16 -3.13082 -0.00092 0.00000 -0.01013 -0.01017 -3.14099 D17 -1.01158 -0.00023 0.00000 -0.00021 -0.00017 -1.01175 D18 1.04076 0.00051 0.00000 0.00371 0.00370 1.04447 D19 0.96173 -0.00081 0.00000 -0.00694 -0.00695 0.95478 D20 -1.14925 -0.00065 0.00000 -0.00811 -0.00810 -1.15735 D21 3.06485 0.00077 0.00000 0.01315 0.01314 3.07800 D22 -1.03266 -0.00109 0.00000 -0.01176 -0.01177 -1.04443 D23 3.13954 -0.00092 0.00000 -0.01293 -0.01292 3.12662 D24 1.07046 0.00050 0.00000 0.00833 0.00833 1.07878 D25 -3.06942 -0.00051 0.00000 -0.00256 -0.00256 -3.07198 D26 1.10279 -0.00035 0.00000 -0.00373 -0.00371 1.09907 D27 -0.96629 0.00107 0.00000 0.01753 0.01753 -0.94876 D28 1.06442 0.00029 0.00000 0.00450 0.00446 1.06888 D29 -3.10675 0.00033 0.00000 0.00688 0.00680 -3.09995 D30 -1.04925 0.00053 0.00000 0.00697 0.00697 -1.04228 D31 -1.13622 -0.00027 0.00000 -0.00175 -0.00171 -1.13794 D32 0.97579 -0.00023 0.00000 0.00063 0.00063 0.97642 D33 3.03330 -0.00003 0.00000 0.00073 0.00079 3.03409 D34 3.10818 -0.00019 0.00000 -0.00068 -0.00067 3.10752 D35 -1.06299 -0.00015 0.00000 0.00170 0.00167 -1.06131 D36 0.99452 0.00005 0.00000 0.00180 0.00184 0.99636 D37 -0.98445 0.00044 0.00000 0.01114 0.01113 -0.97332 D38 1.13061 -0.00083 0.00000 -0.00240 -0.00232 1.12829 D39 -3.10180 -0.00071 0.00000 -0.00528 -0.00527 -3.10706 D40 1.13839 0.00039 0.00000 0.00765 0.00758 1.14597 D41 -3.02973 -0.00089 0.00000 -0.00589 -0.00587 -3.03561 D42 -0.97895 -0.00077 0.00000 -0.00877 -0.00882 -0.98778 D43 -3.12308 0.00096 0.00000 0.00806 0.00809 -3.11499 D44 -1.00801 -0.00031 0.00000 -0.00548 -0.00537 -1.01338 D45 1.04276 -0.00019 0.00000 -0.00836 -0.00831 1.03445 D46 0.98320 -0.00071 0.00000 -0.02583 -0.02591 0.95729 D47 -1.14029 0.00264 0.00000 0.03548 0.03509 -1.10520 D48 3.08931 -0.00274 0.00000 -0.02522 -0.02517 3.06415 D49 -1.13111 -0.00159 0.00000 -0.03389 -0.03370 -1.16481 D50 3.02859 0.00175 0.00000 0.02742 0.02731 3.05589 D51 0.97500 -0.00362 0.00000 -0.03327 -0.03295 0.94206 D52 3.10486 -0.00009 0.00000 -0.01374 -0.01368 3.09118 D53 0.98137 0.00326 0.00000 0.04757 0.04732 1.02869 D54 -1.07221 -0.00212 0.00000 -0.01312 -0.01293 -1.08515 D55 -0.99862 0.00309 0.00000 0.03700 0.03690 -0.96173 D56 -3.12034 0.00220 0.00000 0.02088 0.02080 -3.09954 D57 1.11318 0.00388 0.00000 0.04288 0.04261 1.15578 D58 1.12264 -0.00114 0.00000 -0.01834 -0.01837 1.10427 D59 -0.99908 -0.00203 0.00000 -0.03446 -0.03447 -1.03355 D60 -3.04875 -0.00035 0.00000 -0.01246 -0.01266 -3.06141 D61 -3.10637 -0.00191 0.00000 -0.00856 -0.00831 -3.11469 D62 1.05510 -0.00280 0.00000 -0.02468 -0.02441 1.03068 D63 -0.99457 -0.00112 0.00000 -0.00268 -0.00261 -0.99718 D64 1.00260 0.00054 0.00000 -0.00091 0.00004 1.00264 D65 3.11752 0.00086 0.00000 0.01274 0.01286 3.13039 D66 -1.08004 -0.00168 0.00000 -0.02114 -0.02221 -1.10225 D67 1.03436 0.00012 0.00000 0.00287 0.00287 1.03723 D68 3.11565 0.00005 0.00000 0.00178 0.00179 3.11744 D69 -1.08845 0.00010 0.00000 0.00264 0.00265 -1.08580 D70 -1.10404 0.00097 0.00000 0.01306 0.01306 -1.09098 D71 0.97725 0.00090 0.00000 0.01197 0.01198 0.98923 D72 3.05634 0.00095 0.00000 0.01283 0.01284 3.06918 D73 -3.11136 -0.00095 0.00000 -0.01171 -0.01172 -3.12308 D74 -1.03007 -0.00103 0.00000 -0.01280 -0.01280 -1.04287 D75 1.04902 -0.00097 0.00000 -0.01193 -0.01194 1.03708 D76 -1.24903 0.00018 0.00000 0.01296 0.01294 -1.23609 D77 0.87243 -0.00008 0.00000 0.00897 0.00894 0.88137 D78 2.96543 -0.00060 0.00000 0.00124 0.00126 2.96670 D79 0.91387 0.00004 0.00000 0.00761 0.00755 0.92143 D80 3.03533 -0.00022 0.00000 0.00362 0.00356 3.03889 D81 -1.15485 -0.00074 0.00000 -0.00410 -0.00412 -1.15897 D82 2.93674 0.00136 0.00000 0.02859 0.02864 2.96538 D83 -1.22499 0.00110 0.00000 0.02460 0.02464 -1.20035 D84 0.86802 0.00058 0.00000 0.01688 0.01696 0.88498 D85 -0.94517 0.00012 0.00000 -0.00407 -0.00403 -0.94920 D86 1.17632 -0.00020 0.00000 -0.00891 -0.00889 1.16743 D87 -3.03887 0.00066 0.00000 0.00398 0.00397 -3.03490 D88 -3.10836 0.00043 0.00000 0.00437 0.00442 -3.10395 D89 -0.98688 0.00011 0.00000 -0.00048 -0.00044 -0.98732 D90 1.08113 0.00097 0.00000 0.01241 0.01241 1.09354 D91 1.15360 -0.00101 0.00000 -0.01845 -0.01848 1.13512 D92 -3.00810 -0.00133 0.00000 -0.02330 -0.02334 -3.03144 D93 -0.94010 -0.00047 0.00000 -0.01041 -0.01048 -0.95058 Item Value Threshold Converged? Maximum Force 0.022743 0.000450 NO RMS Force 0.004751 0.000300 NO Maximum Displacement 0.173787 0.001800 NO RMS Displacement 0.028332 0.001200 NO Predicted change in Energy=-7.312461D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006009 -0.007783 0.013373 2 6 0 0.005449 -0.014520 1.553853 3 6 0 1.462660 -0.019921 2.051734 4 6 0 2.273070 1.144918 1.462036 5 6 0 2.244160 1.158706 -0.067704 6 6 0 0.808779 1.167413 -0.564724 7 1 0 0.799943 1.133875 -1.658638 8 1 0 0.350193 2.118749 -0.271824 9 1 0 2.728403 0.238751 -0.434151 10 8 0 2.911633 2.297211 -0.618560 11 1 0 3.821043 2.313202 -0.305567 12 1 0 1.870807 2.100415 1.817220 13 1 0 3.312021 1.086619 1.811367 14 1 0 1.944047 -0.965375 1.774381 15 1 0 1.499107 0.040187 3.142337 16 1 0 -0.431200 0.945216 1.871527 17 6 0 -0.895091 -1.115633 2.193325 18 6 0 -0.453700 -2.539641 1.810366 19 1 0 0.572942 -2.751118 2.121289 20 1 0 -1.095955 -3.278599 2.299141 21 1 0 -0.522143 -2.717447 0.733822 22 6 0 -0.865820 -0.990774 3.729667 23 1 0 0.096143 -1.290040 4.153866 24 1 0 -1.071696 0.034761 4.053982 25 1 0 -1.624754 -1.636305 4.181362 26 6 0 -2.355314 -0.918455 1.741747 27 1 0 -2.707379 0.095687 1.957559 28 1 0 -2.490164 -1.099767 0.672352 29 1 0 -3.015944 -1.615312 2.265909 30 1 0 0.433694 -0.946543 -0.357740 31 1 0 -1.014236 0.044647 -0.374252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540495 0.000000 3 C 2.505373 1.539928 0.000000 4 C 2.926928 2.548495 1.536671 0.000000 5 C 2.525191 3.002954 2.547925 1.530075 0.000000 6 C 1.536138 2.555518 2.946723 2.500482 1.519020 7 H 2.174704 3.502875 3.941738 3.450917 2.148825 8 H 2.173002 2.828919 3.348196 2.766238 2.133180 9 H 2.769925 3.380944 2.801543 2.150347 1.102312 10 O 3.762311 4.302253 3.820876 2.462604 1.430089 11 H 4.476961 4.840918 4.069681 2.624029 1.968756 12 H 3.343027 2.832291 2.171959 1.095877 2.139894 13 H 3.919211 3.494601 2.168489 1.097658 2.162507 14 H 2.788211 2.170465 1.096604 2.158507 2.827555 15 H 3.467284 2.181121 1.092866 2.154730 3.480023 16 H 2.133564 1.101214 2.133230 2.742378 3.311155 17 C 2.606051 1.559598 2.603771 3.960065 4.487735 18 C 3.138602 2.579312 3.174851 4.597018 4.948067 19 H 3.505797 2.851842 2.873304 4.301645 4.782404 20 H 4.139722 3.524593 4.150506 5.623039 6.037218 21 H 2.853117 2.873434 3.599025 4.823005 4.829021 22 C 3.941725 2.538966 3.029824 4.422212 5.358383 23 H 4.335434 2.897455 2.810610 4.232491 5.332166 24 H 4.182078 2.722740 3.230317 4.374710 5.407999 25 H 4.762731 3.491640 4.084132 5.506629 6.390239 26 C 3.064710 2.534878 3.934512 5.075203 5.361331 27 H 3.339617 2.744915 4.172704 5.113834 5.454304 28 H 2.803135 2.860575 4.323607 5.324529 5.297377 29 H 4.097593 3.492618 4.759101 6.019863 6.388241 30 H 1.096317 2.169390 2.779022 3.327025 2.791770 31 H 1.092658 2.181937 3.467649 3.922872 3.457202 6 7 8 9 10 6 C 0.000000 7 H 1.094463 0.000000 8 H 1.095962 1.759404 0.000000 9 H 2.136450 2.453482 3.035889 0.000000 10 O 2.387747 2.625709 2.590955 2.074810 0.000000 11 H 3.233223 3.514066 3.476457 2.348136 0.961898 12 H 2.769848 3.763315 2.583933 3.044657 2.656138 13 H 3.452327 4.284123 3.765290 2.470191 2.744156 14 H 3.362890 4.183473 4.029782 2.634909 4.160150 15 H 3.935670 4.973364 4.158957 3.787065 4.608007 16 H 2.742671 3.743444 2.565484 3.974712 4.382118 17 C 3.965136 4.771902 4.253107 4.676290 5.834839 18 C 4.580082 5.205798 5.165497 4.783628 6.373404 19 H 4.756592 5.425178 5.430674 4.485042 6.201763 20 H 5.621099 6.223212 6.150818 5.870975 7.460790 21 H 4.306938 4.722760 5.016083 4.546352 6.226279 22 C 5.089582 6.026834 5.211502 5.636271 6.632275 23 H 5.367683 6.336869 5.592059 5.505987 6.600864 24 H 5.113857 6.111065 5.007731 5.884361 6.543564 25 H 6.025633 6.903525 6.150749 6.615797 7.687041 26 C 4.436456 5.072507 4.538595 5.649587 6.606988 27 H 4.458012 5.143542 4.290882 5.940410 6.561737 28 H 4.189688 4.609499 4.395218 5.499947 6.510401 29 H 5.512218 6.125447 5.631534 6.612518 7.665779 30 H 2.156928 2.480849 3.067632 2.583882 4.090249 31 H 2.149480 2.475341 2.484765 3.748148 4.532789 11 12 13 14 15 11 H 0.000000 12 H 2.890489 0.000000 13 H 2.499004 1.762077 0.000000 14 H 4.312582 3.066964 2.466454 0.000000 15 H 4.737724 2.477627 2.480556 1.755116 0.000000 16 H 4.969175 2.576174 3.746375 3.049851 2.481959 17 C 6.343760 4.258476 4.763990 2.873812 2.822894 18 C 6.804461 5.189749 5.227850 2.868588 3.499016 19 H 6.487460 5.031331 4.725127 2.277971 3.113151 20 H 7.888575 6.161795 6.222805 3.855903 4.296472 21 H 6.726889 5.487418 5.507525 3.199158 4.182218 22 C 7.011851 4.549949 5.044779 3.423323 2.645887 23 H 6.837015 4.483808 4.634402 3.030199 2.181972 24 H 6.938001 4.234189 5.035147 3.910442 2.727665 25 H 8.086275 5.636594 6.115794 4.356609 3.694415 26 C 7.265156 5.194167 6.011976 4.299741 4.211557 27 H 7.256680 4.999841 6.102171 4.774428 4.370504 28 H 7.241272 5.529011 6.304204 4.571078 4.828520 29 H 8.293980 6.155346 6.895664 5.026483 4.888199 30 H 4.701360 4.009950 4.138060 2.612941 3.789365 31 H 5.341440 4.165598 4.957735 3.793179 4.322420 16 17 18 19 20 16 H 0.000000 17 C 2.136785 0.000000 18 C 3.485466 1.539246 0.000000 19 H 3.838434 2.198891 1.093339 0.000000 20 H 4.297135 2.174848 1.094281 1.759285 0.000000 21 H 3.836372 2.198874 1.093273 1.767882 1.759083 22 C 2.718389 1.541685 2.500509 2.784911 2.708045 23 H 3.237828 2.203789 2.712161 2.548226 2.969085 24 H 2.449953 2.194685 3.470343 3.768457 3.749455 25 H 3.663899 2.180780 2.794459 3.211944 2.553334 26 C 2.681852 1.541121 2.499817 3.475254 2.732572 27 H 2.431067 2.192549 3.470690 4.346449 3.754886 28 H 3.139954 2.204057 2.741441 3.769483 3.055744 29 H 3.659610 2.180130 2.761702 3.767105 2.540470 30 H 3.049005 2.881353 2.833040 3.069441 3.851926 31 H 2.488872 2.820088 3.430059 4.069787 4.265873 21 22 23 24 25 21 H 0.000000 22 C 3.474852 0.000000 23 H 3.757189 1.093105 0.000000 24 H 4.347427 1.095121 1.768877 0.000000 25 H 3.777585 1.093947 1.755603 1.764812 0.000000 26 C 2.759131 2.485085 3.459196 2.811179 2.645893 27 H 3.766499 2.777067 3.821484 2.659729 3.019466 28 H 2.548289 3.463747 4.341213 3.838571 3.653760 29 H 3.127466 2.675007 3.654486 3.114490 2.367448 30 H 2.289375 4.289241 4.537237 4.763660 5.031544 31 H 3.016480 4.235124 4.849555 4.428618 4.894073 26 27 28 29 30 26 C 0.000000 27 H 1.094993 0.000000 28 H 1.093007 1.768630 0.000000 29 H 1.093978 1.765732 1.755465 0.000000 30 H 3.491018 4.038960 3.103791 4.385293 0.000000 31 H 2.683935 2.882131 2.140894 3.705773 1.754774 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 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 0.278003 -1.247867 0.207147 2 6 0 -0.462167 0.000483 -0.309474 3 6 0 0.273393 1.257449 0.190891 4 6 0 1.759898 1.243420 -0.198290 5 6 0 2.479195 -0.013546 0.295449 6 6 0 1.759730 -1.257062 -0.197972 7 1 0 2.257377 -2.148587 0.196211 8 1 0 1.852921 -1.296905 -1.289237 9 1 0 2.456160 -0.018576 1.397508 10 8 0 3.836400 -0.079557 -0.150411 11 1 0 4.305356 0.706555 0.145149 12 1 0 1.863439 1.287006 -1.288394 13 1 0 2.256098 2.135526 0.205176 14 1 0 0.191395 1.323193 1.282447 15 1 0 -0.189076 2.162218 -0.211444 16 1 0 -0.361340 -0.006511 -1.406040 17 6 0 -1.996648 0.001490 -0.030703 18 6 0 -2.326848 -0.037412 1.472206 19 1 0 -1.907563 0.817753 2.009125 20 1 0 -3.410523 -0.010604 1.621802 21 1 0 -1.959398 -0.948447 1.952042 22 6 0 -2.640095 1.262752 -0.640611 23 1 0 -2.368141 2.172658 -0.099324 24 1 0 -2.350419 1.395685 -1.688325 25 1 0 -3.731170 1.190323 -0.608551 26 6 0 -2.647404 -1.221463 -0.705948 27 1 0 -2.410325 -1.261983 -1.774199 28 1 0 -2.329861 -2.165560 -0.255936 29 1 0 -3.736384 -1.177117 -0.611368 30 1 0 0.208616 -1.289629 1.300468 31 1 0 -0.190701 -2.160003 -0.169983 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2421909 0.5947675 0.5400465 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 622 primitive gaussians, 439 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 687.0295425471 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 417 RedAO= T EigKep= 4.04D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/672882/Gau-19863.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 0.000675 0.001146 -0.001882 Ang= 0.26 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -468.489293006 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0047 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 -0.000327906 0.000761891 -0.001338628 2 6 0.000920929 0.002393411 -0.000680115 3 6 0.001078296 0.000441774 -0.000516999 4 6 0.002019000 0.000977934 0.000199934 5 6 0.000316197 -0.004141771 0.002390958 6 6 -0.000955768 0.000492483 -0.001475020 7 1 0.000072107 0.000159238 0.000788214 8 1 -0.000199967 -0.000191347 -0.000226711 9 1 0.000392873 0.001054904 -0.000094017 10 8 -0.002835604 0.000491347 -0.000728651 11 1 0.001362568 -0.000604398 0.001002920 12 1 0.000093089 -0.000116594 0.000180484 13 1 -0.000751638 0.000316857 -0.000007337 14 1 -0.000252447 0.000287132 0.000267800 15 1 0.000411013 0.000118686 -0.001173691 16 1 0.000151794 -0.000942734 0.000049769 17 6 -0.002080193 -0.001787441 0.001097926 18 6 0.000668425 -0.001873588 -0.000639029 19 1 -0.000521823 0.000513227 -0.000109507 20 1 0.000049633 0.000604003 -0.000015506 21 1 0.000069938 0.000574671 0.000624204 22 6 0.000539850 -0.000173593 0.002267812 23 1 -0.000479002 0.000742752 -0.000829075 24 1 -0.000034653 -0.000515133 -0.000559397 25 1 0.000096295 0.000169406 -0.000760641 26 6 -0.002132465 -0.000117130 -0.001195043 27 1 0.000462177 -0.000498023 0.000014083 28 1 0.000670867 0.000530113 0.000911890 29 1 0.000645417 0.000313829 0.000273462 30 1 -0.000386558 0.000223430 -0.000016238 31 1 0.000937559 -0.000205335 0.000296151 ------------------------------------------------------------------- Cartesian Forces: Max 0.004141771 RMS 0.000998403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002695995 RMS 0.000504489 Search for a local minimum. Step number 2 out of a maximum of 186 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= -7.03D-03 DEPred=-7.31D-03 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 2.58D-01 DXNew= 5.0454D-01 7.7296D-01 Trust test= 9.61D-01 RLast= 2.58D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00462 Eigenvalues --- 0.00472 0.00585 0.01559 0.01794 0.01848 Eigenvalues --- 0.03327 0.03630 0.03831 0.04262 0.04384 Eigenvalues --- 0.04393 0.04712 0.04719 0.04826 0.04921 Eigenvalues --- 0.05196 0.05228 0.05233 0.05290 0.05417 Eigenvalues --- 0.05446 0.05451 0.05472 0.05795 0.06067 Eigenvalues --- 0.06207 0.07558 0.08120 0.08177 0.08238 Eigenvalues --- 0.08270 0.08637 0.09051 0.12165 0.13376 Eigenvalues --- 0.14289 0.14456 0.15547 0.15860 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16137 0.16308 0.18122 Eigenvalues --- 0.20874 0.26511 0.26976 0.27125 0.27522 Eigenvalues --- 0.27835 0.27877 0.28261 0.28603 0.28783 Eigenvalues --- 0.28848 0.31223 0.31776 0.31881 0.31920 Eigenvalues --- 0.31971 0.31997 0.32042 0.32125 0.32132 Eigenvalues --- 0.32148 0.32175 0.32192 0.32201 0.32221 Eigenvalues --- 0.32262 0.32274 0.32309 0.32333 0.32413 Eigenvalues --- 0.44297 0.59012 RFO step: Lambda=-3.48549514D-04 EMin= 2.29981198D-03 Quartic linear search produced a step of 0.01659. Iteration 1 RMS(Cart)= 0.01471301 RMS(Int)= 0.00031514 Iteration 2 RMS(Cart)= 0.00032704 RMS(Int)= 0.00001533 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00001533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91111 0.00056 -0.00011 0.00299 0.00287 2.91399 R2 2.90288 -0.00117 -0.00002 -0.00342 -0.00345 2.89943 R3 2.07174 -0.00034 -0.00057 -0.00121 -0.00178 2.06996 R4 2.06482 -0.00099 -0.00069 -0.00331 -0.00400 2.06083 R5 2.91004 0.00133 -0.00013 0.00431 0.00417 2.91421 R6 2.08099 -0.00087 -0.00049 -0.00289 -0.00338 2.07762 R7 2.94721 0.00270 -0.00002 0.01021 0.01019 2.95740 R8 2.90389 -0.00105 -0.00001 -0.00443 -0.00444 2.89945 R9 2.07228 -0.00043 -0.00054 -0.00148 -0.00202 2.07026 R10 2.06522 -0.00115 -0.00066 -0.00380 -0.00446 2.06076 R11 2.89142 -0.00115 -0.00010 -0.00501 -0.00510 2.88632 R12 2.07091 -0.00008 -0.00063 -0.00041 -0.00104 2.06987 R13 2.07427 -0.00073 -0.00060 -0.00248 -0.00308 2.07119 R14 2.87053 0.00091 -0.00047 0.00350 0.00305 2.87358 R15 2.08307 -0.00068 -0.00050 -0.00229 -0.00278 2.08028 R16 2.70248 -0.00088 0.00063 -0.00187 -0.00124 2.70123 R17 2.06824 -0.00079 -0.00068 -0.00270 -0.00338 2.06486 R18 2.07107 -0.00014 -0.00063 -0.00061 -0.00124 2.06983 R19 1.81772 0.00160 0.00062 0.00291 0.00353 1.82126 R20 2.90875 0.00028 -0.00012 0.00098 0.00086 2.90961 R21 2.91336 0.00014 -0.00018 0.00046 0.00027 2.91364 R22 2.91230 0.00036 -0.00022 0.00128 0.00106 2.91336 R23 2.06611 -0.00062 -0.00061 -0.00211 -0.00272 2.06339 R24 2.06789 -0.00044 -0.00063 -0.00156 -0.00220 2.06569 R25 2.06599 -0.00071 -0.00061 -0.00239 -0.00300 2.06299 R26 2.06567 -0.00095 -0.00061 -0.00313 -0.00374 2.06193 R27 2.06948 -0.00064 -0.00058 -0.00217 -0.00275 2.06673 R28 2.06726 -0.00048 -0.00063 -0.00168 -0.00231 2.06495 R29 2.06924 -0.00061 -0.00059 -0.00206 -0.00265 2.06658 R30 2.06548 -0.00106 -0.00060 -0.00349 -0.00408 2.06140 R31 2.06732 -0.00046 -0.00063 -0.00161 -0.00224 2.06508 A1 1.96045 -0.00021 0.00008 0.00032 0.00037 1.96082 A2 1.91230 -0.00011 -0.00008 0.00004 -0.00002 1.91228 A3 1.93331 0.00028 -0.00011 0.00066 0.00054 1.93385 A4 1.90057 0.00009 0.00007 0.00032 0.00039 1.90096 A5 1.89414 0.00011 0.00027 0.00092 0.00121 1.89535 A6 1.86007 -0.00015 -0.00023 -0.00241 -0.00265 1.85742 A7 1.89968 -0.00021 0.00005 0.00115 0.00119 1.90086 A8 1.85960 0.00027 0.00002 0.00228 0.00230 1.86190 A9 1.99689 -0.00009 0.00000 -0.00084 -0.00084 1.99605 A10 1.85981 0.00003 0.00006 0.00030 0.00035 1.86016 A11 1.99474 0.00024 0.00004 0.00028 0.00033 1.99507 A12 1.84220 -0.00022 -0.00017 -0.00307 -0.00325 1.83895 A13 1.95230 0.00061 -0.00020 0.00264 0.00242 1.95472 A14 1.91415 -0.00024 -0.00001 0.00028 0.00027 1.91442 A15 1.93265 0.00014 -0.00009 0.00179 0.00172 1.93437 A16 1.90178 0.00007 0.00013 0.00159 0.00172 1.90350 A17 1.90041 -0.00065 0.00041 -0.00498 -0.00456 1.89585 A18 1.85999 0.00004 -0.00024 -0.00154 -0.00179 1.85820 A19 1.96117 -0.00133 0.00043 -0.01037 -0.00994 1.95123 A20 1.92087 0.00013 0.00014 0.00033 0.00048 1.92134 A21 1.91430 0.00056 -0.00009 0.00356 0.00348 1.91778 A22 1.88520 0.00055 -0.00048 0.00319 0.00269 1.88789 A23 1.91404 0.00048 0.00003 0.00437 0.00440 1.91844 A24 1.86565 -0.00033 -0.00007 -0.00061 -0.00069 1.86496 A25 1.92307 0.00141 -0.00004 0.00706 0.00696 1.93003 A26 1.89288 0.00010 -0.00043 0.00629 0.00574 1.89862 A27 1.96434 -0.00084 0.00084 -0.00830 -0.00745 1.95689 A28 1.88717 0.00010 -0.00058 0.00915 0.00849 1.89566 A29 1.88645 -0.00099 -0.00041 -0.01097 -0.01137 1.87508 A30 1.90850 0.00025 0.00061 -0.00258 -0.00193 1.90657 A31 1.94582 -0.00062 0.00029 0.00013 0.00042 1.94624 A32 1.92675 0.00013 0.00010 0.00155 0.00166 1.92841 A33 1.92286 0.00019 0.00015 -0.00188 -0.00174 1.92111 A34 1.91186 0.00030 -0.00008 -0.00006 -0.00016 1.91170 A35 1.88907 0.00019 -0.00041 0.00171 0.00131 1.89037 A36 1.86538 -0.00017 -0.00007 -0.00151 -0.00158 1.86380 A37 1.90622 -0.00146 0.00052 -0.00917 -0.00865 1.89757 A38 1.96663 -0.00030 -0.00006 -0.00295 -0.00302 1.96361 A39 1.91820 -0.00004 -0.00020 -0.00148 -0.00168 1.91653 A40 1.91413 0.00018 -0.00023 0.00140 0.00117 1.91531 A41 1.89380 0.00019 0.00017 0.00123 0.00139 1.89519 A42 1.89354 0.00014 0.00013 0.00222 0.00235 1.89588 A43 1.87510 -0.00016 0.00021 -0.00026 -0.00005 1.87505 A44 1.95784 -0.00038 0.00001 -0.00273 -0.00272 1.95512 A45 1.92336 -0.00037 -0.00019 -0.00184 -0.00203 1.92133 A46 1.95789 -0.00044 0.00003 -0.00299 -0.00297 1.95492 A47 1.86866 0.00043 0.00008 0.00316 0.00323 1.87189 A48 1.88321 0.00037 -0.00002 0.00138 0.00135 1.88456 A49 1.86843 0.00048 0.00010 0.00364 0.00373 1.87216 A50 1.96195 -0.00037 0.00006 -0.00195 -0.00189 1.96007 A51 1.94700 -0.00040 -0.00000 -0.00360 -0.00361 1.94339 A52 1.92891 -0.00063 -0.00034 -0.00340 -0.00375 1.92516 A53 1.88273 0.00031 -0.00008 0.00078 0.00068 1.88341 A54 1.86370 0.00074 0.00030 0.00674 0.00705 1.87075 A55 1.87538 0.00046 0.00008 0.00212 0.00219 1.87757 A56 1.94485 -0.00030 -0.00002 -0.00308 -0.00310 1.94175 A57 1.96315 -0.00042 0.00003 -0.00221 -0.00218 1.96097 A58 1.92867 -0.00052 -0.00030 -0.00268 -0.00299 1.92568 A59 1.88263 0.00028 -0.00007 0.00060 0.00053 1.88315 A60 1.87692 0.00033 0.00006 0.00114 0.00120 1.87812 A61 1.86357 0.00073 0.00032 0.00682 0.00714 1.87071 D1 -0.97283 0.00014 0.00005 0.00957 0.00965 -0.96319 D2 1.02651 0.00021 0.00016 0.01164 0.01181 1.03832 D3 3.05512 0.00006 -0.00004 0.00888 0.00885 3.06396 D4 1.14186 0.00003 0.00014 0.01023 0.01038 1.15224 D5 3.14121 0.00010 0.00025 0.01229 0.01254 -3.12944 D6 -1.11338 -0.00004 0.00005 0.00953 0.00958 -1.10380 D7 -3.09413 -0.00006 -0.00026 0.00769 0.00745 -3.08668 D8 -1.09478 0.00001 -0.00016 0.00976 0.00961 -1.08517 D9 0.93382 -0.00014 -0.00036 0.00700 0.00665 0.94047 D10 0.99868 -0.00038 -0.00026 -0.01316 -0.01341 0.98528 D11 3.12792 -0.00033 -0.00010 -0.01207 -0.01216 3.11576 D12 -1.09905 -0.00035 -0.00003 -0.01414 -0.01416 -1.11321 D13 -1.12273 -0.00017 -0.00026 -0.01365 -0.01390 -1.13663 D14 1.00651 -0.00012 -0.00009 -0.01256 -0.01265 0.99386 D15 3.06273 -0.00013 -0.00003 -0.01462 -0.01465 3.04808 D16 -3.14099 -0.00009 -0.00017 -0.01146 -0.01162 3.13058 D17 -1.01175 -0.00004 -0.00000 -0.01037 -0.01037 -1.02212 D18 1.04447 -0.00006 0.00006 -0.01244 -0.01237 1.03210 D19 0.95478 0.00038 -0.00012 0.00413 0.00401 0.95879 D20 -1.15735 0.00005 -0.00013 0.00019 0.00006 -1.15729 D21 3.07800 0.00007 0.00022 0.00084 0.00106 3.07905 D22 -1.04443 0.00016 -0.00020 0.00077 0.00058 -1.04385 D23 3.12662 -0.00017 -0.00021 -0.00316 -0.00337 3.12325 D24 1.07878 -0.00015 0.00014 -0.00252 -0.00237 1.07641 D25 -3.07198 0.00027 -0.00004 0.00420 0.00416 -3.06782 D26 1.09907 -0.00006 -0.00006 0.00026 0.00021 1.09928 D27 -0.94876 -0.00003 0.00029 0.00091 0.00120 -0.94756 D28 1.06888 -0.00006 0.00007 0.00711 0.00717 1.07605 D29 -3.09995 -0.00004 0.00011 0.00563 0.00574 -3.09421 D30 -1.04228 -0.00015 0.00012 0.00527 0.00538 -1.03690 D31 -1.13794 0.00011 -0.00003 0.00598 0.00595 -1.13199 D32 0.97642 0.00012 0.00001 0.00450 0.00451 0.98093 D33 3.03409 0.00001 0.00001 0.00414 0.00415 3.03824 D34 3.10752 0.00008 -0.00001 0.00745 0.00743 3.11495 D35 -1.06131 0.00009 0.00003 0.00597 0.00600 -1.05531 D36 0.99636 -0.00002 0.00003 0.00561 0.00564 1.00200 D37 -0.97332 0.00003 0.00018 -0.00802 -0.00784 -0.98116 D38 1.12829 -0.00007 -0.00004 -0.01064 -0.01068 1.11762 D39 -3.10706 -0.00007 -0.00009 -0.00906 -0.00915 -3.11621 D40 1.14597 0.00017 0.00013 -0.00488 -0.00476 1.14121 D41 -3.03561 0.00007 -0.00010 -0.00750 -0.00759 -3.04320 D42 -0.98778 0.00007 -0.00015 -0.00592 -0.00606 -0.99384 D43 -3.11499 -0.00010 0.00013 -0.00858 -0.00844 -3.12343 D44 -1.01338 -0.00020 -0.00009 -0.01119 -0.01127 -1.02465 D45 1.03445 -0.00020 -0.00014 -0.00962 -0.00975 1.02470 D46 0.95729 0.00037 -0.00043 0.00740 0.00700 0.96429 D47 -1.10520 -0.00063 0.00058 -0.01148 -0.01092 -1.11611 D48 3.06415 -0.00048 -0.00042 -0.00723 -0.00764 3.05651 D49 -1.16481 0.00068 -0.00056 0.01139 0.01086 -1.15395 D50 3.05589 -0.00032 0.00045 -0.00750 -0.00706 3.04884 D51 0.94206 -0.00016 -0.00055 -0.00325 -0.00378 0.93827 D52 3.09118 0.00052 -0.00023 0.00799 0.00778 3.09896 D53 1.02869 -0.00048 0.00078 -0.01090 -0.01014 1.01856 D54 -1.08515 -0.00033 -0.00021 -0.00665 -0.00686 -1.09201 D55 -0.96173 -0.00073 0.00061 -0.00114 -0.00054 -0.96227 D56 -3.09954 -0.00069 0.00034 -0.00315 -0.00283 -3.10237 D57 1.15578 -0.00076 0.00071 -0.00227 -0.00159 1.15420 D58 1.10427 0.00026 -0.00030 0.01592 0.01566 1.11992 D59 -1.03355 0.00030 -0.00057 0.01391 0.01337 -1.02017 D60 -3.06141 0.00023 -0.00021 0.01479 0.01461 -3.04679 D61 -3.11469 0.00007 -0.00014 0.01186 0.01173 -3.10296 D62 1.03068 0.00011 -0.00040 0.00985 0.00945 1.04013 D63 -0.99718 0.00005 -0.00004 0.01073 0.01069 -0.98649 D64 1.00264 -0.00031 0.00000 -0.00122 -0.00126 1.00138 D65 3.13039 0.00024 0.00021 -0.00527 -0.00501 3.12538 D66 -1.10225 -0.00006 -0.00037 -0.00197 -0.00234 -1.10459 D67 1.03723 -0.00012 0.00005 0.00368 0.00373 1.04096 D68 3.11744 -0.00007 0.00003 0.00465 0.00468 3.12211 D69 -1.08580 0.00000 0.00004 0.00605 0.00609 -1.07971 D70 -1.09098 -0.00001 0.00022 0.00663 0.00685 -1.08413 D71 0.98923 0.00004 0.00020 0.00760 0.00780 0.99703 D72 3.06918 0.00011 0.00021 0.00900 0.00921 3.07839 D73 -3.12308 0.00001 -0.00019 0.00507 0.00488 -3.11820 D74 -1.04287 0.00006 -0.00021 0.00604 0.00583 -1.03704 D75 1.03708 0.00013 -0.00020 0.00745 0.00725 1.04432 D76 -1.23609 0.00040 0.00021 0.05426 0.05447 -1.18162 D77 0.88137 0.00024 0.00015 0.05127 0.05142 0.93279 D78 2.96670 0.00014 0.00002 0.04932 0.04934 3.01604 D79 0.92143 0.00012 0.00013 0.05044 0.05056 0.97199 D80 3.03889 -0.00003 0.00006 0.04745 0.04751 3.08640 D81 -1.15897 -0.00014 -0.00007 0.04550 0.04544 -1.11353 D82 2.96538 0.00030 0.00047 0.05356 0.05403 3.01941 D83 -1.20035 0.00014 0.00041 0.05057 0.05098 -1.14937 D84 0.88498 0.00004 0.00028 0.04862 0.04891 0.93389 D85 -0.94920 -0.00007 -0.00007 -0.01188 -0.01195 -0.96115 D86 1.16743 -0.00022 -0.00015 -0.01489 -0.01504 1.15239 D87 -3.03490 0.00006 0.00007 -0.00954 -0.00947 -3.04437 D88 -3.10395 0.00010 0.00007 -0.01056 -0.01049 -3.11443 D89 -0.98732 -0.00005 -0.00001 -0.01357 -0.01358 -1.00090 D90 1.09354 0.00023 0.00021 -0.00821 -0.00801 1.08553 D91 1.13512 -0.00011 -0.00031 -0.01303 -0.01333 1.12179 D92 -3.03144 -0.00026 -0.00039 -0.01604 -0.01642 -3.04786 D93 -0.95058 0.00002 -0.00017 -0.01068 -0.01086 -0.96144 Item Value Threshold Converged? Maximum Force 0.002696 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.103309 0.001800 NO RMS Displacement 0.014708 0.001200 NO Predicted change in Energy=-1.823443D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000655 -0.002019 0.010354 2 6 0 0.005852 -0.012115 1.552324 3 6 0 1.466825 -0.021751 2.045923 4 6 0 2.278017 1.142947 1.463178 5 6 0 2.246407 1.148062 -0.063862 6 6 0 0.812147 1.163324 -0.568826 7 1 0 0.808909 1.126412 -1.660872 8 1 0 0.356911 2.117722 -0.283200 9 1 0 2.738695 0.234698 -0.431643 10 8 0 2.905647 2.291802 -0.612075 11 1 0 3.814335 2.308396 -0.291362 12 1 0 1.872894 2.097344 1.816367 13 1 0 3.314581 1.088037 1.815021 14 1 0 1.945020 -0.966602 1.765234 15 1 0 1.508878 0.034664 3.134158 16 1 0 -0.428326 0.944691 1.875980 17 6 0 -0.898456 -1.116172 2.194570 18 6 0 -0.453109 -2.539352 1.811285 19 1 0 0.571278 -2.746802 2.127256 20 1 0 -1.097560 -3.277571 2.295662 21 1 0 -0.515160 -2.711527 0.735050 22 6 0 -0.867478 -0.988538 3.730795 23 1 0 0.110397 -1.235371 4.147190 24 1 0 -1.123343 0.025324 4.051299 25 1 0 -1.592205 -1.670222 4.182603 26 6 0 -2.359680 -0.919399 1.744140 27 1 0 -2.712108 0.090508 1.971775 28 1 0 -2.490122 -1.086731 0.674127 29 1 0 -3.015089 -1.623094 2.263228 30 1 0 0.413151 -0.944447 -0.364398 31 1 0 -1.019947 0.060909 -0.372224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542016 0.000000 3 C 2.509468 1.542133 0.000000 4 C 2.934961 2.550461 1.534323 0.000000 5 C 2.525368 2.996357 2.535233 1.527376 0.000000 6 C 1.534315 2.555591 2.944472 2.505640 1.520632 7 H 2.172958 3.502252 3.935919 3.452280 2.148792 8 H 2.169638 2.833477 3.351726 2.773206 2.135074 9 H 2.784858 3.386070 2.796740 2.151159 1.100838 10 O 3.754414 4.289693 3.806270 2.453663 1.429432 11 H 4.470257 4.825815 4.050097 2.607097 1.963805 12 H 3.343530 2.829379 2.169828 1.095327 2.139137 13 H 3.928847 3.496718 2.167752 1.096026 2.162129 14 H 2.792074 2.171808 1.095537 2.156924 2.812158 15 H 3.469609 2.182539 1.090508 2.147566 3.465680 16 H 2.135350 1.099427 2.134124 2.744814 3.310369 17 C 2.611165 1.564990 2.610442 3.965922 4.485246 18 C 3.144221 2.581595 3.174825 4.597777 4.939695 19 H 3.513149 2.851100 2.869586 4.299315 4.772528 20 H 4.141869 3.526085 4.151964 5.623925 6.027910 21 H 2.851549 2.868138 3.589087 4.815493 4.812581 22 C 3.945413 2.542016 3.036848 4.424868 5.353575 23 H 4.318206 2.870648 2.779945 4.190334 5.289259 24 H 4.194093 2.742510 3.276083 4.417772 5.436020 25 H 4.766926 3.495922 4.079279 5.503436 6.380449 26 C 3.067995 2.540806 3.941952 5.083350 5.362770 27 H 3.347792 2.752050 4.181098 5.125198 5.463434 28 H 2.795467 2.855856 4.321277 5.322520 5.289011 29 H 4.097576 3.496673 4.764354 6.025615 6.385765 30 H 1.095374 2.170013 2.787695 3.342899 2.798168 31 H 1.090542 2.182081 3.469625 3.926331 3.456307 6 7 8 9 10 6 C 0.000000 7 H 1.092674 0.000000 8 H 1.095307 1.756410 0.000000 9 H 2.143070 2.455652 3.039853 0.000000 10 O 2.378671 2.618094 2.575755 2.071740 0.000000 11 H 3.225106 3.507881 3.462687 2.340279 0.963767 12 H 2.772494 3.763770 2.589749 3.045096 2.646077 13 H 3.456960 4.285055 3.769694 2.471302 2.739904 14 H 3.356757 4.172488 4.028799 2.626654 4.146275 15 H 3.933370 4.967311 4.164672 3.777221 4.591285 16 H 2.750209 3.751412 2.579662 3.982365 4.372699 17 C 3.969713 4.775846 4.263023 4.685158 5.827756 18 C 4.579914 5.204459 5.170236 4.786825 6.363487 19 H 4.755624 5.422930 5.433217 4.487204 6.191991 20 H 5.619059 6.219634 6.154283 5.872911 7.449733 21 H 4.298407 4.714167 5.011884 4.541914 6.208862 22 C 5.092975 6.029375 5.221124 5.641514 6.622509 23 H 5.337321 6.308686 5.561687 5.480398 6.550189 24 H 5.136801 6.129836 5.035590 5.920806 6.566334 25 H 6.032078 6.908886 6.171788 6.608833 7.675756 26 C 4.443876 5.081280 4.551272 5.662101 6.602062 27 H 4.475038 5.163989 4.314324 5.958898 6.563623 28 H 4.184813 4.608017 4.392106 5.505399 6.494853 29 H 5.516556 6.130359 5.643437 6.619648 7.658256 30 H 2.154922 2.475061 3.063762 2.608268 4.092333 31 H 2.147217 2.478028 2.476720 3.763126 4.521581 11 12 13 14 15 11 H 0.000000 12 H 2.873370 0.000000 13 H 2.485131 1.759876 0.000000 14 H 4.295292 3.065221 2.469760 0.000000 15 H 4.713722 2.474618 2.471898 1.751202 0.000000 16 H 4.955525 2.574447 3.746147 3.049275 2.482724 17 C 6.333871 4.260294 4.769934 2.879593 2.828870 18 C 6.792118 5.187414 5.230053 2.868220 3.496418 19 H 6.474732 5.025596 4.725378 2.277574 3.103144 20 H 7.875432 6.159792 6.225475 3.857361 4.297383 21 H 6.708030 5.476978 5.501812 3.187244 4.170613 22 C 6.997635 4.549434 5.046977 3.431335 2.655181 23 H 6.780721 4.432395 4.593913 3.018575 2.143588 24 H 6.960732 4.273831 5.081877 3.952830 2.787440 25 H 8.066996 5.639196 6.106552 4.341741 3.690878 26 C 7.258125 5.198138 6.019307 4.305011 4.219967 27 H 7.255017 5.007374 6.110697 4.780062 4.378467 28 H 7.225319 5.520775 6.302843 4.568964 4.827140 29 H 8.283934 6.159036 6.900423 5.028088 4.896218 30 H 4.706844 4.017347 4.159226 2.623442 3.794623 31 H 5.331793 4.159991 4.962577 3.796780 4.323235 16 17 18 19 20 16 H 0.000000 17 C 2.137680 0.000000 18 C 3.484731 1.539702 0.000000 19 H 3.832684 2.196270 1.091898 0.000000 20 H 4.295521 2.172903 1.093118 1.759289 0.000000 21 H 3.831082 2.195967 1.091686 1.766303 1.759291 22 C 2.714879 1.541830 2.502248 2.780801 2.711498 23 H 3.193946 2.201072 2.733927 2.564560 3.009635 24 H 2.461767 2.191126 3.470510 3.776026 3.740594 25 H 3.675988 2.177276 2.770572 3.172402 2.527606 26 C 2.687441 1.541682 2.502752 3.475153 2.730952 27 H 2.440178 2.189760 3.470590 4.342249 3.749083 28 H 3.134028 2.201367 2.748210 3.773538 3.060782 29 H 3.665354 2.177572 2.758173 3.760749 2.532837 30 H 3.048970 2.880645 2.833324 3.079257 3.847289 31 H 2.487068 2.826431 3.442438 4.081990 4.274236 21 22 23 24 25 21 H 0.000000 22 C 3.473803 0.000000 23 H 3.770021 1.091124 0.000000 24 H 4.342551 1.093666 1.766540 0.000000 25 H 3.758984 1.092726 1.757612 1.764071 0.000000 26 C 2.762650 2.485608 3.460603 2.782807 2.664367 27 H 3.769280 2.767879 3.802226 2.617794 3.040084 28 H 2.558153 3.462057 4.341309 3.809205 3.668259 29 H 3.125646 2.677433 3.669919 3.081101 2.389733 30 H 2.278841 4.290986 4.531084 4.774898 5.022291 31 H 3.027749 4.237848 4.835610 4.424875 4.906194 26 27 28 29 30 26 C 0.000000 27 H 1.093589 0.000000 28 H 1.090845 1.766087 0.000000 29 H 1.092794 1.764419 1.757418 0.000000 30 H 3.483553 4.036840 3.086708 4.372391 0.000000 31 H 2.689774 2.891127 2.138537 3.709725 1.750592 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 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 0.278486 -1.254056 0.202118 2 6 0 -0.459129 -0.000756 -0.310697 3 6 0 0.280174 1.255395 0.192981 4 6 0 1.763355 1.245479 -0.199729 5 6 0 2.474170 -0.010378 0.300713 6 6 0 1.761411 -1.260147 -0.191604 7 1 0 2.259731 -2.146454 0.208489 8 1 0 1.860803 -1.306211 -1.281419 9 1 0 2.462142 -0.009630 1.401485 10 8 0 3.827002 -0.081121 -0.155484 11 1 0 4.293095 0.711026 0.134531 12 1 0 1.864117 1.283523 -1.289747 13 1 0 2.259848 2.138585 0.196667 14 1 0 0.199248 1.318805 1.283683 15 1 0 -0.179217 2.161140 -0.204250 16 1 0 -0.362398 -0.003693 -1.405857 17 6 0 -1.998818 0.002125 -0.030439 18 6 0 -2.324081 -0.031463 1.474139 19 1 0 -1.905144 0.827156 2.002822 20 1 0 -3.406522 -0.008338 1.624785 21 1 0 -1.949492 -0.937902 1.953543 22 6 0 -2.639155 1.263561 -0.643615 23 1 0 -2.321717 2.176737 -0.137755 24 1 0 -2.388896 1.361916 -1.703711 25 1 0 -3.727853 1.212622 -0.564917 26 6 0 -2.652768 -1.221300 -0.703020 27 1 0 -2.425212 -1.254731 -1.772149 28 1 0 -2.324301 -2.162828 -0.260779 29 1 0 -3.739556 -1.176859 -0.597581 30 1 0 0.200635 -1.304617 1.293552 31 1 0 -0.187194 -2.162033 -0.182592 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2386912 0.5954779 0.5404937 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 622 primitive gaussians, 439 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 687.1357003567 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 417 RedAO= T EigKep= 4.12D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/672882/Gau-19863.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000844 -0.000311 0.000343 Ang= 0.11 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -468.489455664 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0047 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 0.000267149 0.000119970 -0.000002273 2 6 0.000463413 0.000576360 -0.000292645 3 6 -0.000115740 0.000071282 -0.000130389 4 6 -0.000153936 -0.000157085 -0.000592031 5 6 -0.000537226 -0.000361018 0.000908024 6 6 -0.000438065 -0.000577169 0.000415288 7 1 0.000212332 -0.000021574 -0.000269978 8 1 0.000145494 0.000250932 0.000102247 9 1 -0.000003689 0.000022212 -0.000110529 10 8 0.000959908 0.000872306 -0.000654414 11 1 -0.000061459 0.000143446 -0.000080760 12 1 -0.000091161 0.000173099 0.000052539 13 1 0.000215159 -0.000029907 0.000040495 14 1 0.000042460 -0.000233693 -0.000116437 15 1 -0.000075912 -0.000096492 0.000387505 16 1 -0.000080106 0.000121941 0.000096591 17 6 -0.000328374 -0.000470673 0.000345655 18 6 0.000074347 -0.000152094 -0.000069645 19 1 0.000239805 0.000054013 0.000127054 20 1 -0.000177768 -0.000098182 0.000108618 21 1 -0.000010865 0.000070096 -0.000256294 22 6 0.000112739 -0.000099946 0.000129758 23 1 0.000043914 -0.000077714 -0.000008908 24 1 -0.000090256 0.000313331 -0.000101322 25 1 -0.000266090 -0.000183766 -0.000019099 26 6 -0.000010607 0.000033994 -0.000126473 27 1 0.000029107 0.000284725 0.000102241 28 1 0.000092469 -0.000075458 -0.000198108 29 1 -0.000051028 -0.000154220 0.000261966 30 1 0.000034631 -0.000310406 -0.000029562 31 1 -0.000440646 -0.000008308 -0.000019114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000959908 RMS 0.000280543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001509374 RMS 0.000175416 Search for a local minimum. Step number 3 out of a maximum of 186 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= -1.63D-04 DEPred=-1.82D-04 R= 8.92D-01 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 8.4853D-01 5.2692D-01 Trust test= 8.92D-01 RLast= 1.76D-01 DXMaxT set to 5.27D-01 ITU= 1 1 0 Eigenvalues --- 0.00220 0.00230 0.00230 0.00260 0.00457 Eigenvalues --- 0.00471 0.00583 0.01557 0.01797 0.01841 Eigenvalues --- 0.03347 0.03638 0.03835 0.04287 0.04400 Eigenvalues --- 0.04504 0.04716 0.04734 0.04817 0.04895 Eigenvalues --- 0.05216 0.05254 0.05264 0.05268 0.05419 Eigenvalues --- 0.05447 0.05481 0.05492 0.05763 0.06033 Eigenvalues --- 0.06250 0.07571 0.08103 0.08164 0.08219 Eigenvalues --- 0.08249 0.08732 0.09041 0.12160 0.13299 Eigenvalues --- 0.14130 0.14457 0.15009 0.15705 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16025 0.16132 0.16659 0.18052 Eigenvalues --- 0.21358 0.25306 0.26993 0.27117 0.27536 Eigenvalues --- 0.27840 0.27877 0.28244 0.28673 0.28776 Eigenvalues --- 0.29130 0.31675 0.31867 0.31881 0.31944 Eigenvalues --- 0.31971 0.32032 0.32115 0.32127 0.32145 Eigenvalues --- 0.32174 0.32188 0.32196 0.32201 0.32221 Eigenvalues --- 0.32259 0.32281 0.32309 0.32367 0.33204 Eigenvalues --- 0.45805 0.59032 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.54781063D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97771 0.02229 Iteration 1 RMS(Cart)= 0.01375211 RMS(Int)= 0.00005625 Iteration 2 RMS(Cart)= 0.00008214 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91399 -0.00007 -0.00006 0.00011 0.00004 2.91403 R2 2.89943 0.00005 0.00008 -0.00017 -0.00010 2.89934 R3 2.06996 0.00029 0.00004 0.00059 0.00063 2.07059 R4 2.06083 0.00042 0.00009 0.00070 0.00079 2.06162 R5 2.91421 -0.00001 -0.00009 0.00026 0.00017 2.91438 R6 2.07762 0.00017 0.00008 0.00006 0.00014 2.07775 R7 2.95740 0.00071 -0.00023 0.00363 0.00340 2.96081 R8 2.89945 0.00039 0.00010 0.00069 0.00079 2.90024 R9 2.07026 0.00025 0.00004 0.00045 0.00050 2.07076 R10 2.06076 0.00038 0.00010 0.00053 0.00063 2.06139 R11 2.88632 -0.00019 0.00011 -0.00123 -0.00111 2.88521 R12 2.06987 0.00020 0.00002 0.00042 0.00045 2.07031 R13 2.07119 0.00022 0.00007 0.00024 0.00031 2.07150 R14 2.87358 0.00007 -0.00007 0.00073 0.00066 2.87424 R15 2.08028 0.00002 0.00006 -0.00031 -0.00024 2.08004 R16 2.70123 0.00151 0.00003 0.00308 0.00311 2.70434 R17 2.06486 0.00027 0.00008 0.00035 0.00042 2.06528 R18 2.06983 0.00019 0.00003 0.00035 0.00038 2.07021 R19 1.82126 -0.00008 -0.00008 0.00032 0.00024 1.82150 R20 2.90961 0.00018 -0.00002 0.00067 0.00065 2.91026 R21 2.91364 -0.00001 -0.00001 -0.00001 -0.00001 2.91362 R22 2.91336 -0.00006 -0.00002 -0.00008 -0.00011 2.91325 R23 2.06339 0.00025 0.00006 0.00037 0.00043 2.06382 R24 2.06569 0.00022 0.00005 0.00034 0.00039 2.06608 R25 2.06299 0.00024 0.00007 0.00031 0.00038 2.06336 R26 2.06193 0.00005 0.00008 -0.00032 -0.00023 2.06169 R27 2.06673 0.00028 0.00006 0.00045 0.00052 2.06725 R28 2.06495 0.00028 0.00005 0.00051 0.00056 2.06551 R29 2.06658 0.00027 0.00006 0.00045 0.00051 2.06709 R30 2.06140 0.00019 0.00009 0.00005 0.00014 2.06154 R31 2.06508 0.00025 0.00005 0.00043 0.00048 2.06557 A1 1.96082 -0.00009 -0.00001 -0.00012 -0.00013 1.96069 A2 1.91228 -0.00002 0.00000 -0.00033 -0.00033 1.91195 A3 1.93385 -0.00006 -0.00001 -0.00115 -0.00116 1.93268 A4 1.90096 0.00011 -0.00001 0.00124 0.00123 1.90219 A5 1.89535 0.00010 -0.00003 0.00074 0.00071 1.89606 A6 1.85742 -0.00002 0.00006 -0.00035 -0.00029 1.85713 A7 1.90086 0.00001 -0.00003 -0.00043 -0.00045 1.90041 A8 1.86190 0.00006 -0.00005 0.00078 0.00072 1.86263 A9 1.99605 -0.00023 0.00002 -0.00186 -0.00184 1.99421 A10 1.86016 -0.00003 -0.00001 0.00107 0.00106 1.86122 A11 1.99507 0.00018 -0.00001 0.00087 0.00086 1.99593 A12 1.83895 0.00000 0.00007 -0.00017 -0.00010 1.83885 A13 1.95472 -0.00007 -0.00005 -0.00009 -0.00014 1.95458 A14 1.91442 0.00001 -0.00001 -0.00089 -0.00090 1.91353 A15 1.93437 -0.00008 -0.00004 -0.00004 -0.00008 1.93429 A16 1.90350 0.00001 -0.00004 0.00016 0.00012 1.90363 A17 1.89585 0.00015 0.00010 0.00107 0.00117 1.89701 A18 1.85820 -0.00001 0.00004 -0.00019 -0.00015 1.85805 A19 1.95123 0.00013 0.00022 -0.00052 -0.00030 1.95093 A20 1.92134 -0.00008 -0.00001 -0.00003 -0.00004 1.92130 A21 1.91778 0.00001 -0.00008 0.00027 0.00019 1.91797 A22 1.88789 -0.00000 -0.00006 0.00019 0.00013 1.88802 A23 1.91844 -0.00010 -0.00010 0.00007 -0.00003 1.91842 A24 1.86496 0.00003 0.00002 0.00004 0.00006 1.86502 A25 1.93003 -0.00020 -0.00016 0.00059 0.00043 1.93046 A26 1.89862 0.00004 -0.00013 0.00025 0.00013 1.89875 A27 1.95689 0.00022 0.00017 0.00138 0.00155 1.95843 A28 1.89566 -0.00004 -0.00019 -0.00040 -0.00059 1.89507 A29 1.87508 0.00012 0.00025 -0.00022 0.00003 1.87511 A30 1.90657 -0.00015 0.00004 -0.00169 -0.00164 1.90493 A31 1.94624 0.00028 -0.00001 0.00182 0.00181 1.94805 A32 1.92841 -0.00000 -0.00004 0.00076 0.00073 1.92914 A33 1.92111 0.00007 0.00004 0.00091 0.00095 1.92207 A34 1.91170 -0.00020 0.00000 -0.00192 -0.00192 1.90978 A35 1.89037 -0.00024 -0.00003 -0.00199 -0.00202 1.88835 A36 1.86380 0.00008 0.00004 0.00028 0.00032 1.86411 A37 1.89757 0.00028 0.00019 0.00065 0.00084 1.89841 A38 1.96361 -0.00010 0.00007 -0.00055 -0.00049 1.96313 A39 1.91653 0.00019 0.00004 0.00145 0.00149 1.91801 A40 1.91531 -0.00009 -0.00003 -0.00128 -0.00130 1.91400 A41 1.89519 0.00002 -0.00003 0.00108 0.00105 1.89624 A42 1.89588 0.00014 -0.00005 0.00074 0.00069 1.89658 A43 1.87505 -0.00016 0.00000 -0.00149 -0.00149 1.87357 A44 1.95512 -0.00013 0.00006 -0.00111 -0.00105 1.95407 A45 1.92133 -0.00004 0.00005 -0.00038 -0.00033 1.92099 A46 1.95492 -0.00011 0.00007 -0.00098 -0.00092 1.95400 A47 1.87189 0.00009 -0.00007 0.00099 0.00092 1.87281 A48 1.88456 0.00011 -0.00003 0.00061 0.00057 1.88514 A49 1.87216 0.00009 -0.00008 0.00107 0.00099 1.87315 A50 1.96007 0.00004 0.00004 0.00028 0.00032 1.96038 A51 1.94339 -0.00024 0.00008 -0.00189 -0.00181 1.94158 A52 1.92516 -0.00017 0.00008 -0.00159 -0.00150 1.92366 A53 1.88341 0.00014 -0.00002 0.00112 0.00111 1.88452 A54 1.87075 0.00009 -0.00016 0.00154 0.00138 1.87214 A55 1.87757 0.00016 -0.00005 0.00074 0.00069 1.87826 A56 1.94175 -0.00013 0.00007 -0.00124 -0.00117 1.94058 A57 1.96097 -0.00010 0.00005 -0.00066 -0.00061 1.96036 A58 1.92568 -0.00015 0.00007 -0.00130 -0.00124 1.92444 A59 1.88315 0.00014 -0.00001 0.00092 0.00091 1.88406 A60 1.87812 0.00012 -0.00003 0.00051 0.00048 1.87860 A61 1.87071 0.00016 -0.00016 0.00197 0.00181 1.87253 D1 -0.96319 0.00001 -0.00021 0.00055 0.00033 -0.96286 D2 1.03832 0.00002 -0.00026 0.00198 0.00172 1.04004 D3 3.06396 -0.00006 -0.00020 0.00125 0.00105 3.06501 D4 1.15224 0.00007 -0.00023 0.00181 0.00158 1.15382 D5 -3.12944 0.00007 -0.00028 0.00325 0.00297 -3.12647 D6 -1.10380 -0.00001 -0.00021 0.00251 0.00230 -1.10150 D7 -3.08668 -0.00000 -0.00017 0.00050 0.00034 -3.08634 D8 -1.08517 0.00000 -0.00021 0.00194 0.00172 -1.08345 D9 0.94047 -0.00008 -0.00015 0.00120 0.00105 0.94153 D10 0.98528 0.00001 0.00030 -0.00296 -0.00266 0.98262 D11 3.11576 -0.00006 0.00027 -0.00363 -0.00336 3.11241 D12 -1.11321 0.00008 0.00032 -0.00225 -0.00194 -1.11514 D13 -1.13663 0.00002 0.00031 -0.00332 -0.00301 -1.13964 D14 0.99386 -0.00004 0.00028 -0.00399 -0.00371 0.99015 D15 3.04808 0.00010 0.00033 -0.00262 -0.00229 3.04578 D16 3.13058 -0.00007 0.00026 -0.00397 -0.00371 3.12686 D17 -1.02212 -0.00013 0.00023 -0.00464 -0.00441 -1.02653 D18 1.03210 0.00001 0.00028 -0.00327 -0.00299 1.02910 D19 0.95879 0.00003 -0.00009 0.00236 0.00227 0.96106 D20 -1.15729 0.00005 -0.00000 0.00282 0.00282 -1.15447 D21 3.07905 0.00011 -0.00002 0.00363 0.00361 3.08266 D22 -1.04385 -0.00004 -0.00001 0.00111 0.00110 -1.04275 D23 3.12325 -0.00001 0.00008 0.00158 0.00165 3.12490 D24 1.07641 0.00005 0.00005 0.00238 0.00244 1.07885 D25 -3.06782 -0.00012 -0.00009 0.00015 0.00006 -3.06776 D26 1.09928 -0.00010 -0.00000 0.00061 0.00061 1.09989 D27 -0.94756 -0.00004 -0.00003 0.00142 0.00139 -0.94617 D28 1.07605 0.00004 -0.00016 0.01948 0.01932 1.09537 D29 -3.09421 0.00013 -0.00013 0.02150 0.02138 -3.07284 D30 -1.03690 -0.00000 -0.00012 0.01979 0.01967 -1.01723 D31 -1.13199 0.00007 -0.00013 0.02098 0.02085 -1.11115 D32 0.98093 0.00016 -0.00010 0.02300 0.02290 1.00383 D33 3.03824 0.00002 -0.00009 0.02129 0.02120 3.05944 D34 3.11495 -0.00000 -0.00017 0.01932 0.01915 3.13410 D35 -1.05531 0.00009 -0.00013 0.02134 0.02121 -1.03410 D36 1.00200 -0.00005 -0.00013 0.01963 0.01951 1.02150 D37 -0.98116 -0.00006 0.00017 -0.00193 -0.00175 -0.98291 D38 1.11762 -0.00002 0.00024 -0.00205 -0.00181 1.11580 D39 -3.11621 -0.00003 0.00020 -0.00185 -0.00165 -3.11786 D40 1.14121 -0.00009 0.00011 -0.00300 -0.00289 1.13832 D41 -3.04320 -0.00005 0.00017 -0.00312 -0.00295 -3.04615 D42 -0.99384 -0.00006 0.00014 -0.00292 -0.00279 -0.99663 D43 -3.12343 -0.00001 0.00019 -0.00256 -0.00237 -3.12580 D44 -1.02465 0.00002 0.00025 -0.00268 -0.00243 -1.02708 D45 1.02470 0.00002 0.00022 -0.00248 -0.00226 1.02244 D46 0.96429 -0.00015 -0.00016 -0.00138 -0.00154 0.96275 D47 -1.11611 0.00000 0.00024 -0.00140 -0.00116 -1.11727 D48 3.05651 0.00002 0.00017 -0.00034 -0.00017 3.05634 D49 -1.15395 -0.00013 -0.00024 -0.00114 -0.00139 -1.15533 D50 3.04884 0.00001 0.00016 -0.00116 -0.00100 3.04784 D51 0.93827 0.00003 0.00008 -0.00010 -0.00002 0.93826 D52 3.09896 -0.00012 -0.00017 -0.00134 -0.00152 3.09744 D53 1.01856 0.00003 0.00023 -0.00136 -0.00113 1.01742 D54 -1.09201 0.00004 0.00015 -0.00030 -0.00015 -1.09215 D55 -0.96227 0.00009 0.00001 0.00292 0.00293 -0.95934 D56 -3.10237 0.00004 0.00006 0.00206 0.00213 -3.10024 D57 1.15420 0.00019 0.00004 0.00388 0.00391 1.15811 D58 1.11992 -0.00001 -0.00035 0.00333 0.00298 1.12291 D59 -1.02017 -0.00005 -0.00030 0.00247 0.00218 -1.01800 D60 -3.04679 0.00009 -0.00033 0.00429 0.00396 -3.04283 D61 -3.10296 -0.00014 -0.00026 0.00100 0.00074 -3.10222 D62 1.04013 -0.00018 -0.00021 0.00014 -0.00007 1.04006 D63 -0.98649 -0.00004 -0.00024 0.00196 0.00172 -0.98477 D64 1.00138 0.00002 0.00003 -0.00192 -0.00189 0.99949 D65 3.12538 -0.00001 0.00011 -0.00047 -0.00036 3.12501 D66 -1.10459 -0.00007 0.00005 -0.00198 -0.00193 -1.10652 D67 1.04096 0.00010 -0.00008 0.00785 0.00777 1.04873 D68 3.12211 0.00010 -0.00010 0.00812 0.00802 3.13013 D69 -1.07971 0.00012 -0.00014 0.00858 0.00845 -1.07126 D70 -1.08413 -0.00009 -0.00015 0.00562 0.00547 -1.07866 D71 0.99703 -0.00009 -0.00017 0.00589 0.00572 1.00275 D72 3.07839 -0.00007 -0.00021 0.00635 0.00615 3.08454 D73 -3.11820 0.00001 -0.00011 0.00639 0.00629 -3.11191 D74 -1.03704 0.00002 -0.00013 0.00667 0.00654 -1.03051 D75 1.04432 0.00004 -0.00016 0.00712 0.00696 1.05128 D76 -1.18162 -0.00006 -0.00121 -0.00390 -0.00511 -1.18673 D77 0.93279 -0.00003 -0.00115 -0.00361 -0.00476 0.92803 D78 3.01604 -0.00009 -0.00110 -0.00495 -0.00605 3.00999 D79 0.97199 -0.00005 -0.00113 -0.00295 -0.00407 0.96792 D80 3.08640 -0.00002 -0.00106 -0.00266 -0.00372 3.08268 D81 -1.11353 -0.00008 -0.00101 -0.00399 -0.00501 -1.11854 D82 3.01941 0.00003 -0.00120 -0.00230 -0.00351 3.01591 D83 -1.14937 0.00007 -0.00114 -0.00201 -0.00315 -1.15252 D84 0.93389 0.00001 -0.00109 -0.00335 -0.00444 0.92945 D85 -0.96115 -0.00005 0.00027 0.00828 0.00855 -0.95260 D86 1.15239 -0.00004 0.00034 0.00812 0.00845 1.16084 D87 -3.04437 -0.00001 0.00021 0.00929 0.00950 -3.03487 D88 -3.11443 0.00004 0.00023 0.00930 0.00953 -3.10490 D89 -1.00090 0.00005 0.00030 0.00913 0.00944 -0.99146 D90 1.08553 0.00008 0.00018 0.01031 0.01049 1.09602 D91 1.12179 0.00003 0.00030 0.00843 0.00873 1.13052 D92 -3.04786 0.00005 0.00037 0.00827 0.00864 -3.03923 D93 -0.96144 0.00008 0.00024 0.00945 0.00969 -0.95175 Item Value Threshold Converged? Maximum Force 0.001509 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.053423 0.001800 NO RMS Displacement 0.013753 0.001200 NO Predicted change in Energy=-1.783775D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008406 0.007021 0.014939 2 6 0 0.008965 -0.011463 1.556770 3 6 0 1.473635 -0.030861 2.039284 4 6 0 2.285334 1.135251 1.458975 5 6 0 2.243934 1.150181 -0.067177 6 6 0 0.806372 1.171273 -0.563525 7 1 0 0.798564 1.139096 -1.655922 8 1 0 0.357678 2.127087 -0.271583 9 1 0 2.731724 0.238255 -0.444024 10 8 0 2.903589 2.295904 -0.615039 11 1 0 3.814388 2.309644 -0.299843 12 1 0 1.885516 2.088833 1.821032 13 1 0 3.324113 1.074650 1.803786 14 1 0 1.945196 -0.975803 1.746895 15 1 0 1.523978 0.015792 3.127965 16 1 0 -0.419486 0.944916 1.889440 17 6 0 -0.897210 -1.117391 2.197557 18 6 0 -0.442962 -2.540566 1.823430 19 1 0 0.577331 -2.744159 2.155526 20 1 0 -1.093411 -3.279228 2.299503 21 1 0 -0.488271 -2.713650 0.746302 22 6 0 -0.882352 -0.982953 3.733434 23 1 0 0.090732 -1.228263 4.161466 24 1 0 -1.141713 0.033124 4.044920 25 1 0 -1.613410 -1.662343 4.179171 26 6 0 -2.354933 -0.926771 1.733535 27 1 0 -2.708322 0.086293 1.946463 28 1 0 -2.476453 -1.107476 0.664571 29 1 0 -3.013347 -1.624205 2.257781 30 1 0 0.396799 -0.936412 -0.367583 31 1 0 -1.030863 0.077351 -0.358995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542040 0.000000 3 C 2.509153 1.542223 0.000000 4 C 2.935879 2.550760 1.534742 0.000000 5 C 2.527171 2.996951 2.534837 1.526787 0.000000 6 C 1.534264 2.555460 2.943634 2.505820 1.520984 7 H 2.173608 3.502663 3.934344 3.451533 2.147866 8 H 2.170437 2.835115 3.352940 2.773884 2.134032 9 H 2.787907 3.388061 2.796789 2.150644 1.100709 10 O 3.757070 4.291801 3.808417 2.455787 1.431076 11 H 4.473803 4.828643 4.053221 2.609721 1.965912 12 H 3.344077 2.828873 2.170341 1.095563 2.138894 13 H 3.930075 3.497266 2.168383 1.096189 2.161712 14 H 2.789655 2.171425 1.095800 2.157578 2.810679 15 H 3.469756 2.182810 1.090843 2.149042 3.466138 16 H 2.135974 1.099500 2.135064 2.745465 3.311237 17 C 2.611148 1.566792 2.612758 3.968437 4.487504 18 C 3.154311 2.582965 3.165210 4.592174 4.941197 19 H 3.534712 2.854676 2.859870 4.295612 4.783708 20 H 4.146794 3.527772 4.148413 5.622281 6.029819 21 H 2.857833 2.864596 3.566262 4.797377 4.801654 22 C 3.946015 2.544819 3.054063 4.437814 5.363635 23 H 4.327752 2.876061 2.801758 4.207842 5.307985 24 H 4.186384 2.741703 3.296469 4.432431 5.442404 25 H 4.764834 3.497784 4.095204 5.515996 6.389122 26 C 3.054788 2.541071 3.943864 5.085213 5.357786 27 H 3.320636 2.746828 4.184627 5.125872 5.450821 28 H 2.784849 2.859120 4.318811 5.323112 5.283420 29 H 4.089121 3.496673 4.766497 6.027331 6.382920 30 H 1.095710 2.170042 2.787939 3.345843 2.802860 31 H 1.090960 2.181579 3.469289 3.927001 3.458384 6 7 8 9 10 6 C 0.000000 7 H 1.092898 0.000000 8 H 1.095508 1.756958 0.000000 9 H 2.142845 2.453023 3.038670 0.000000 10 O 2.380288 2.617781 2.574515 2.071884 0.000000 11 H 3.227007 3.507752 3.461642 2.341709 0.963894 12 H 2.773551 3.764661 2.591292 3.044862 2.648357 13 H 3.457242 4.283939 3.770216 2.470451 2.742083 14 H 3.353341 4.167341 4.027704 2.625394 4.147448 15 H 3.934107 4.967254 4.168304 3.777201 4.594815 16 H 2.751545 3.753790 2.582931 3.984287 4.374976 17 C 3.970358 4.776681 4.265916 4.688805 5.831583 18 C 4.586517 5.214133 5.178522 4.789763 6.366866 19 H 4.772453 5.445709 5.446848 4.504871 6.204011 20 H 5.622550 6.224672 6.159902 5.876333 7.453367 21 H 4.299345 4.719139 5.018412 4.527581 6.201096 22 C 5.094736 6.031064 5.220172 5.657213 6.632758 23 H 5.347472 6.320397 5.566109 5.507817 6.568632 24 H 5.131099 6.122699 5.026435 5.932639 6.572660 25 H 6.031409 6.907531 6.168808 6.623171 7.684755 26 C 4.435326 5.069592 4.550253 5.654478 6.599507 27 H 4.453122 5.136519 4.299410 5.944041 6.552651 28 H 4.180652 4.599729 4.401259 5.492275 6.493478 29 H 5.510419 6.122383 5.642135 6.616219 7.657055 30 H 2.156033 2.475675 3.065253 2.614873 4.097938 31 H 2.148006 2.481154 2.477318 3.766986 4.524097 11 12 13 14 15 11 H 0.000000 12 H 2.875311 0.000000 13 H 2.488139 1.760235 0.000000 14 H 4.298509 3.066113 2.471641 0.000000 15 H 4.717797 2.477152 2.472877 1.751582 0.000000 16 H 4.957936 2.574152 3.746826 3.049786 2.484807 17 C 6.338827 4.262066 4.772805 2.881391 2.830533 18 C 6.793957 5.182003 5.221210 2.856158 3.479315 19 H 6.484466 5.018072 4.717185 2.272689 3.075566 20 H 7.878997 6.157842 6.222260 3.852827 4.288850 21 H 6.696325 5.463858 5.477568 3.153261 4.143828 22 C 7.011982 4.555682 5.064743 3.455635 2.674791 23 H 6.803358 4.438694 4.617014 3.054983 2.161016 24 H 6.972979 4.282024 5.104024 3.978423 2.819044 25 H 8.080795 5.645762 6.124763 4.364743 3.710037 26 C 7.257377 5.204126 6.021809 4.300428 4.228334 27 H 7.248098 5.012908 6.114531 4.777353 4.394688 28 H 7.223675 5.529970 6.301274 4.554091 4.830475 29 H 8.284599 6.162488 6.903140 5.026786 4.902462 30 H 4.713956 4.019754 4.162737 2.621087 3.794216 31 H 5.335081 4.159789 4.963673 3.794843 4.323181 16 17 18 19 20 16 H 0.000000 17 C 2.139221 0.000000 18 C 3.486186 1.540046 0.000000 19 H 3.830629 2.196000 1.092125 0.000000 20 H 4.297176 2.173115 1.093322 1.760230 0.000000 21 H 3.833614 2.195771 1.091885 1.767017 1.760257 22 C 2.707626 1.541822 2.503466 2.778906 2.715435 23 H 3.185143 2.201196 2.733749 2.560959 3.012567 24 H 2.449300 2.190026 3.470901 3.773357 3.744395 25 H 3.669622 2.176399 2.773219 3.172509 2.533351 26 C 2.696938 1.541625 2.503607 3.475507 2.728701 27 H 2.445252 2.189070 3.470934 4.341738 3.749574 28 H 3.153368 2.200943 2.744410 3.771907 3.049970 29 H 3.669357 2.176815 2.763197 3.762675 2.535152 30 H 3.049568 2.878742 2.842366 3.109119 3.850047 31 H 2.486345 2.825107 3.458627 4.107314 4.282307 21 22 23 24 25 21 H 0.000000 22 C 3.474704 0.000000 23 H 3.768947 1.091000 0.000000 24 H 4.341961 1.093939 1.767371 0.000000 25 H 3.762416 1.093023 1.758647 1.764974 0.000000 26 C 2.766223 2.484200 3.459339 2.781331 2.659334 27 H 3.769442 2.769606 3.803814 2.619277 3.039991 28 H 2.557214 3.460431 4.339735 3.809102 3.661302 29 H 3.138068 2.670187 3.662799 3.073048 2.377608 30 H 2.276546 4.296130 4.548751 4.772546 5.024031 31 H 3.050537 4.230163 4.837063 4.405532 4.894982 26 27 28 29 30 26 C 0.000000 27 H 1.093856 0.000000 28 H 1.090919 1.766945 0.000000 29 H 1.093050 1.765153 1.758858 0.000000 30 H 3.462198 4.005311 3.057807 4.358290 0.000000 31 H 2.672097 2.851156 2.131017 3.697709 1.751003 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 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 0.277300 -1.252936 0.202236 2 6 0 -0.458759 0.001054 -0.311197 3 6 0 0.281478 1.256200 0.193888 4 6 0 1.764750 1.246063 -0.200112 5 6 0 2.475185 -0.009418 0.300013 6 6 0 1.760697 -1.259731 -0.189494 7 1 0 2.259529 -2.144681 0.213565 8 1 0 1.862590 -1.307445 -1.279209 9 1 0 2.465001 -0.007891 1.400674 10 8 0 3.829439 -0.082869 -0.156692 11 1 0 4.297149 0.709368 0.130881 12 1 0 1.864618 1.283821 -1.290460 13 1 0 2.261922 2.139221 0.195767 14 1 0 0.201299 1.316865 1.285065 15 1 0 -0.178847 2.163022 -0.200716 16 1 0 -0.362447 -0.001862 -1.406467 17 6 0 -2.000139 0.002993 -0.030164 18 6 0 -2.324177 -0.003508 1.475392 19 1 0 -1.914447 0.871155 1.985119 20 1 0 -3.406980 0.009846 1.626090 21 1 0 -1.937733 -0.895662 1.972318 22 6 0 -2.648272 1.247825 -0.668546 23 1 0 -2.339732 2.172735 -0.179028 24 1 0 -2.394599 1.326642 -1.729744 25 1 0 -3.736983 1.187960 -0.592246 26 6 0 -2.647413 -1.236350 -0.679525 27 1 0 -2.411365 -1.292530 -1.746131 28 1 0 -2.320292 -2.166821 -0.213351 29 1 0 -3.735199 -1.189630 -0.583101 30 1 0 0.196587 -1.304204 1.293765 31 1 0 -0.189485 -2.160115 -0.184198 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2389285 0.5948677 0.5400724 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 622 primitive gaussians, 439 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 686.9500428828 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 417 RedAO= T EigKep= 4.13D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/672882/Gau-19863.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999988 0.004877 -0.000008 -0.000300 Ang= 0.56 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -468.489470947 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0047 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 0.000115838 0.000104807 -0.000000765 2 6 0.000192571 -0.000024228 -0.000089385 3 6 -0.000254539 -0.000099522 -0.000012653 4 6 -0.000096362 0.000057742 -0.000212911 5 6 -0.000196218 -0.000270451 0.000290279 6 6 -0.000082201 -0.000162028 0.000177614 7 1 0.000041094 -0.000002114 -0.000130371 8 1 0.000006492 0.000070024 0.000039346 9 1 0.000037428 -0.000039890 -0.000058680 10 8 0.000420718 0.000341273 -0.000189337 11 1 -0.000220931 -0.000002512 -0.000046292 12 1 -0.000033467 0.000044881 0.000050603 13 1 0.000094776 -0.000032039 0.000044009 14 1 0.000017677 -0.000007362 -0.000072304 15 1 -0.000080199 -0.000090790 0.000323514 16 1 -0.000061621 0.000049294 0.000029688 17 6 -0.000030378 -0.000072292 -0.000060977 18 6 0.000033427 0.000128814 0.000043661 19 1 0.000026167 -0.000029409 0.000064785 20 1 -0.000056446 -0.000061071 0.000005456 21 1 -0.000001974 -0.000017633 -0.000113487 22 6 0.000130934 0.000134060 -0.000164248 23 1 0.000195823 -0.000002527 0.000068957 24 1 -0.000040227 0.000068784 0.000006391 25 1 0.000015798 -0.000059526 0.000067033 26 6 -0.000001715 -0.000019389 0.000002284 27 1 -0.000051036 0.000105089 0.000012380 28 1 -0.000080345 -0.000098785 -0.000039082 29 1 -0.000049502 -0.000024709 0.000030735 30 1 0.000029751 -0.000096962 -0.000016517 31 1 -0.000021334 0.000108469 -0.000049727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420718 RMS 0.000116460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000453912 RMS 0.000095507 Search for a local minimum. Step number 4 out of a maximum of 186 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 DE= -1.53D-05 DEPred=-1.78D-05 R= 8.57D-01 TightC=F SS= 1.41D+00 RLast= 7.47D-02 DXNew= 8.8617D-01 2.2400D-01 Trust test= 8.57D-01 RLast= 7.47D-02 DXMaxT set to 5.27D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00167 0.00230 0.00244 0.00320 0.00439 Eigenvalues --- 0.00471 0.00583 0.01550 0.01769 0.01851 Eigenvalues --- 0.03351 0.03639 0.03833 0.04362 0.04395 Eigenvalues --- 0.04620 0.04711 0.04796 0.04838 0.04847 Eigenvalues --- 0.05190 0.05255 0.05271 0.05301 0.05416 Eigenvalues --- 0.05486 0.05498 0.05509 0.05761 0.06030 Eigenvalues --- 0.06306 0.07703 0.07892 0.08173 0.08195 Eigenvalues --- 0.08266 0.08743 0.09058 0.12163 0.13100 Eigenvalues --- 0.14146 0.14653 0.15416 0.15941 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16009 0.16080 0.16260 0.17079 0.20258 Eigenvalues --- 0.21299 0.25498 0.26986 0.27422 0.27585 Eigenvalues --- 0.27871 0.28112 0.28326 0.28663 0.29111 Eigenvalues --- 0.29247 0.31672 0.31809 0.31879 0.31913 Eigenvalues --- 0.31968 0.31982 0.32056 0.32115 0.32144 Eigenvalues --- 0.32151 0.32176 0.32192 0.32201 0.32220 Eigenvalues --- 0.32255 0.32273 0.32310 0.32355 0.32987 Eigenvalues --- 0.42709 0.59262 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.77071789D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.27502 -0.10180 -0.17322 Iteration 1 RMS(Cart)= 0.00552102 RMS(Int)= 0.00002688 Iteration 2 RMS(Cart)= 0.00002847 RMS(Int)= 0.00000286 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91403 0.00002 0.00051 -0.00035 0.00016 2.91419 R2 2.89934 -0.00011 -0.00062 0.00037 -0.00025 2.89908 R3 2.07059 0.00010 -0.00013 0.00061 0.00048 2.07107 R4 2.06162 0.00004 -0.00048 0.00082 0.00034 2.06196 R5 2.91438 -0.00026 0.00077 -0.00133 -0.00056 2.91382 R6 2.07775 0.00008 -0.00055 0.00069 0.00014 2.07789 R7 2.96081 -0.00012 0.00270 -0.00113 0.00157 2.96238 R8 2.90024 0.00011 -0.00055 0.00090 0.00035 2.90059 R9 2.07076 0.00003 -0.00021 0.00045 0.00024 2.07100 R10 2.06139 0.00032 -0.00060 0.00153 0.00093 2.06233 R11 2.88521 -0.00004 -0.00119 0.00040 -0.00078 2.88442 R12 2.07031 0.00007 -0.00006 0.00039 0.00033 2.07065 R13 2.07150 0.00011 -0.00045 0.00075 0.00030 2.07180 R14 2.87424 -0.00000 0.00071 -0.00029 0.00042 2.87466 R15 2.08004 0.00007 -0.00055 0.00051 -0.00004 2.08000 R16 2.70434 0.00045 0.00064 0.00164 0.00228 2.70662 R17 2.06528 0.00013 -0.00047 0.00087 0.00040 2.06568 R18 2.07021 0.00007 -0.00011 0.00041 0.00030 2.07051 R19 1.82150 -0.00022 0.00068 -0.00074 -0.00007 1.82143 R20 2.91026 -0.00002 0.00033 -0.00005 0.00028 2.91054 R21 2.91362 -0.00001 0.00004 -0.00007 -0.00002 2.91360 R22 2.91325 0.00017 0.00015 0.00030 0.00045 2.91370 R23 2.06382 0.00005 -0.00035 0.00058 0.00023 2.06404 R24 2.06608 0.00008 -0.00027 0.00057 0.00029 2.06637 R25 2.06336 0.00012 -0.00042 0.00077 0.00036 2.06372 R26 2.06169 0.00020 -0.00071 0.00097 0.00026 2.06195 R27 2.06725 0.00007 -0.00033 0.00066 0.00033 2.06758 R28 2.06551 0.00005 -0.00025 0.00056 0.00031 2.06583 R29 2.06709 0.00012 -0.00032 0.00075 0.00043 2.06752 R30 2.06154 0.00006 -0.00067 0.00075 0.00008 2.06162 R31 2.06557 0.00006 -0.00025 0.00055 0.00029 2.06586 A1 1.96069 -0.00001 0.00003 -0.00034 -0.00032 1.96037 A2 1.91195 -0.00000 -0.00009 0.00005 -0.00004 1.91191 A3 1.93268 0.00004 -0.00023 -0.00010 -0.00032 1.93236 A4 1.90219 -0.00001 0.00041 0.00057 0.00098 1.90317 A5 1.89606 -0.00002 0.00040 -0.00079 -0.00038 1.89568 A6 1.85713 0.00002 -0.00054 0.00066 0.00012 1.85725 A7 1.90041 0.00008 0.00008 0.00015 0.00023 1.90064 A8 1.86263 -0.00007 0.00060 0.00010 0.00070 1.86332 A9 1.99421 0.00034 -0.00065 0.00193 0.00128 1.99548 A10 1.86122 0.00007 0.00035 -0.00000 0.00035 1.86157 A11 1.99593 -0.00041 0.00029 -0.00228 -0.00198 1.99395 A12 1.83885 0.00000 -0.00059 0.00013 -0.00047 1.83839 A13 1.95458 -0.00008 0.00038 -0.00075 -0.00038 1.95420 A14 1.91353 0.00001 -0.00020 -0.00051 -0.00071 1.91282 A15 1.93429 -0.00003 0.00028 -0.00051 -0.00023 1.93405 A16 1.90363 0.00003 0.00033 -0.00068 -0.00035 1.90328 A17 1.89701 0.00008 -0.00047 0.00218 0.00171 1.89873 A18 1.85805 -0.00001 -0.00035 0.00034 -0.00001 1.85804 A19 1.95093 0.00006 -0.00180 0.00090 -0.00090 1.95003 A20 1.92130 -0.00004 0.00007 -0.00000 0.00007 1.92137 A21 1.91797 -0.00003 0.00066 -0.00067 -0.00001 1.91796 A22 1.88802 -0.00001 0.00050 0.00011 0.00061 1.88863 A23 1.91842 0.00000 0.00075 -0.00061 0.00014 1.91856 A24 1.86502 0.00001 -0.00010 0.00026 0.00015 1.86517 A25 1.93046 -0.00005 0.00132 -0.00099 0.00032 1.93079 A26 1.89875 0.00002 0.00103 -0.00068 0.00033 1.89908 A27 1.95843 0.00006 -0.00086 0.00175 0.00090 1.95933 A28 1.89507 0.00001 0.00131 -0.00139 -0.00010 1.89497 A29 1.87511 -0.00001 -0.00196 0.00152 -0.00044 1.87466 A30 1.90493 -0.00003 -0.00079 -0.00029 -0.00107 1.90386 A31 1.94805 0.00000 0.00057 0.00094 0.00150 1.94955 A32 1.92914 0.00002 0.00049 0.00005 0.00055 1.92968 A33 1.92207 0.00002 -0.00004 0.00037 0.00033 1.92240 A34 1.90978 -0.00003 -0.00056 -0.00063 -0.00119 1.90859 A35 1.88835 -0.00002 -0.00033 -0.00111 -0.00144 1.88691 A36 1.86411 0.00001 -0.00019 0.00033 0.00014 1.86425 A37 1.89841 -0.00003 -0.00127 0.00128 0.00002 1.89843 A38 1.96313 0.00006 -0.00066 0.00041 -0.00025 1.96288 A39 1.91801 -0.00032 0.00012 -0.00242 -0.00230 1.91571 A40 1.91400 0.00020 -0.00016 0.00141 0.00125 1.91525 A41 1.89624 0.00010 0.00053 -0.00016 0.00037 1.89661 A42 1.89658 -0.00013 0.00060 0.00026 0.00085 1.89743 A43 1.87357 0.00010 -0.00042 0.00053 0.00011 1.87368 A44 1.95407 0.00000 -0.00076 0.00022 -0.00054 1.95353 A45 1.92099 0.00001 -0.00044 0.00021 -0.00024 1.92076 A46 1.95400 0.00000 -0.00077 0.00028 -0.00049 1.95352 A47 1.87281 -0.00002 0.00081 -0.00042 0.00040 1.87321 A48 1.88514 0.00001 0.00039 0.00011 0.00050 1.88564 A49 1.87315 -0.00001 0.00092 -0.00046 0.00046 1.87361 A50 1.96038 -0.00002 -0.00024 0.00014 -0.00010 1.96029 A51 1.94158 -0.00003 -0.00112 -0.00003 -0.00116 1.94042 A52 1.92366 0.00008 -0.00106 0.00071 -0.00035 1.92331 A53 1.88452 0.00001 0.00042 -0.00001 0.00041 1.88493 A54 1.87214 -0.00003 0.00160 -0.00080 0.00080 1.87294 A55 1.87826 -0.00001 0.00057 -0.00006 0.00050 1.87875 A56 1.94058 0.00002 -0.00086 0.00042 -0.00045 1.94013 A57 1.96036 0.00008 -0.00054 0.00063 0.00008 1.96045 A58 1.92444 -0.00001 -0.00086 -0.00005 -0.00091 1.92353 A59 1.88406 -0.00001 0.00034 0.00034 0.00068 1.88474 A60 1.87860 -0.00002 0.00034 -0.00026 0.00008 1.87868 A61 1.87253 -0.00006 0.00174 -0.00115 0.00058 1.87311 D1 -0.96286 -0.00005 0.00176 -0.00074 0.00102 -0.96183 D2 1.04004 0.00003 0.00252 -0.00062 0.00190 1.04194 D3 3.06501 0.00017 0.00182 0.00067 0.00249 3.06750 D4 1.15382 -0.00008 0.00223 -0.00020 0.00203 1.15585 D5 -3.12647 0.00000 0.00299 -0.00008 0.00291 -3.12356 D6 -1.10150 0.00015 0.00229 0.00121 0.00350 -1.09800 D7 -3.08634 -0.00004 0.00138 0.00058 0.00197 -3.08438 D8 -1.08345 0.00004 0.00214 0.00070 0.00284 -1.08060 D9 0.94153 0.00019 0.00144 0.00199 0.00343 0.94496 D10 0.98262 -0.00000 -0.00305 -0.00004 -0.00309 0.97953 D11 3.11241 -0.00003 -0.00303 -0.00016 -0.00319 3.10922 D12 -1.11514 0.00001 -0.00299 0.00050 -0.00248 -1.11762 D13 -1.13964 0.00002 -0.00324 -0.00028 -0.00351 -1.14315 D14 0.99015 -0.00001 -0.00321 -0.00041 -0.00362 0.98653 D15 3.04578 0.00003 -0.00317 0.00026 -0.00291 3.04288 D16 3.12686 0.00002 -0.00303 -0.00095 -0.00398 3.12288 D17 -1.02653 -0.00001 -0.00301 -0.00107 -0.00408 -1.03061 D18 1.02910 0.00003 -0.00297 -0.00041 -0.00337 1.02573 D19 0.96106 -0.00002 0.00132 0.00088 0.00220 0.96326 D20 -1.15447 -0.00002 0.00079 0.00259 0.00338 -1.15109 D21 3.08266 0.00000 0.00118 0.00279 0.00396 3.08662 D22 -1.04275 -0.00001 0.00040 0.00069 0.00110 -1.04165 D23 3.12490 -0.00001 -0.00013 0.00240 0.00228 3.12718 D24 1.07885 0.00001 0.00026 0.00260 0.00286 1.08171 D25 -3.06776 0.00017 0.00074 0.00180 0.00254 -3.06523 D26 1.09989 0.00017 0.00020 0.00351 0.00372 1.10361 D27 -0.94617 0.00019 0.00059 0.00371 0.00430 -0.94186 D28 1.09537 -0.00003 0.00656 -0.00715 -0.00060 1.09477 D29 -3.07284 -0.00009 0.00687 -0.00878 -0.00191 -3.07475 D30 -1.01723 -0.00004 0.00634 -0.00874 -0.00240 -1.01962 D31 -1.11115 -0.00007 0.00676 -0.00706 -0.00030 -1.11144 D32 1.00383 -0.00013 0.00708 -0.00869 -0.00161 1.00223 D33 3.05944 -0.00008 0.00655 -0.00864 -0.00209 3.05735 D34 3.13410 0.00007 0.00655 -0.00592 0.00064 3.13474 D35 -1.03410 0.00001 0.00687 -0.00755 -0.00067 -1.03478 D36 1.02150 0.00006 0.00634 -0.00750 -0.00116 1.02034 D37 -0.98291 0.00001 -0.00184 -0.00058 -0.00242 -0.98533 D38 1.11580 0.00001 -0.00235 0.00015 -0.00220 1.11360 D39 -3.11786 -0.00001 -0.00204 0.00006 -0.00198 -3.11984 D40 1.13832 -0.00001 -0.00162 -0.00218 -0.00380 1.13452 D41 -3.04615 -0.00000 -0.00213 -0.00145 -0.00358 -3.04973 D42 -0.99663 -0.00003 -0.00182 -0.00154 -0.00336 -0.99999 D43 -3.12580 0.00005 -0.00211 -0.00095 -0.00307 -3.12887 D44 -1.02708 0.00005 -0.00262 -0.00023 -0.00285 -1.02993 D45 1.02244 0.00003 -0.00231 -0.00032 -0.00263 1.01981 D46 0.96275 -0.00000 0.00079 -0.00079 0.00000 0.96275 D47 -1.11727 -0.00000 -0.00221 0.00193 -0.00028 -1.11755 D48 3.05634 -0.00001 -0.00137 0.00163 0.00026 3.05660 D49 -1.15533 0.00001 0.00150 -0.00143 0.00008 -1.15525 D50 3.04784 0.00001 -0.00150 0.00130 -0.00020 3.04763 D51 0.93826 0.00000 -0.00066 0.00100 0.00034 0.93860 D52 3.09744 -0.00000 0.00093 -0.00146 -0.00052 3.09692 D53 1.01742 -0.00000 -0.00207 0.00126 -0.00081 1.01662 D54 -1.09215 -0.00001 -0.00123 0.00097 -0.00026 -1.09242 D55 -0.95934 -0.00000 0.00071 0.00115 0.00186 -0.95748 D56 -3.10024 0.00000 0.00010 0.00089 0.00098 -3.09926 D57 1.15811 0.00002 0.00080 0.00146 0.00225 1.16036 D58 1.12291 0.00000 0.00353 -0.00114 0.00240 1.12530 D59 -1.01800 0.00000 0.00292 -0.00140 0.00152 -1.01647 D60 -3.04283 0.00002 0.00362 -0.00083 0.00279 -3.04004 D61 -3.10222 -0.00003 0.00223 -0.00139 0.00084 -3.10138 D62 1.04006 -0.00003 0.00162 -0.00165 -0.00003 1.04003 D63 -0.98477 -0.00002 0.00232 -0.00108 0.00124 -0.98354 D64 0.99949 0.00001 -0.00074 -0.00088 -0.00162 0.99787 D65 3.12501 -0.00002 -0.00097 0.00000 -0.00096 3.12405 D66 -1.10652 -0.00003 -0.00094 -0.00096 -0.00189 -1.10841 D67 1.04873 -0.00014 0.00278 0.00561 0.00839 1.05712 D68 3.13013 -0.00015 0.00302 0.00537 0.00839 3.13852 D69 -1.07126 -0.00016 0.00338 0.00511 0.00849 -1.06277 D70 -1.07866 0.00016 0.00269 0.00851 0.01121 -1.06745 D71 1.00275 0.00015 0.00292 0.00827 0.01120 1.01395 D72 3.08454 0.00014 0.00329 0.00801 0.01130 3.09584 D73 -3.11191 0.00006 0.00257 0.00783 0.01041 -3.10151 D74 -1.03051 0.00005 0.00281 0.00759 0.01040 -1.02011 D75 1.05128 0.00004 0.00317 0.00733 0.01050 1.06179 D76 -1.18673 0.00010 0.00803 0.00189 0.00992 -1.17681 D77 0.92803 0.00007 0.00760 0.00196 0.00956 0.93759 D78 3.00999 0.00010 0.00688 0.00233 0.00921 3.01921 D79 0.96792 0.00003 0.00764 0.00074 0.00838 0.97630 D80 3.08268 0.00000 0.00721 0.00081 0.00802 3.09070 D81 -1.11854 0.00003 0.00649 0.00118 0.00767 -1.11087 D82 3.01591 -0.00002 0.00840 0.00125 0.00964 3.02555 D83 -1.15252 -0.00005 0.00796 0.00132 0.00928 -1.14324 D84 0.92945 -0.00002 0.00725 0.00168 0.00893 0.93838 D85 -0.95260 0.00011 0.00028 0.01299 0.01327 -0.93933 D86 1.16084 0.00016 -0.00028 0.01416 0.01388 1.17472 D87 -3.03487 0.00013 0.00097 0.01308 0.01405 -3.02082 D88 -3.10490 -0.00000 0.00080 0.01141 0.01222 -3.09269 D89 -0.99146 0.00005 0.00024 0.01259 0.01283 -0.97863 D90 1.09602 0.00002 0.00150 0.01150 0.01300 1.10902 D91 1.13052 -0.00010 0.00009 0.01118 0.01127 1.14179 D92 -3.03923 -0.00005 -0.00047 0.01236 0.01189 -3.02734 D93 -0.95175 -0.00009 0.00078 0.01127 0.01206 -0.93969 Item Value Threshold Converged? Maximum Force 0.000454 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.029403 0.001800 NO RMS Displacement 0.005521 0.001200 NO Predicted change in Energy=-8.850765D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009041 0.007649 0.012586 2 6 0 0.007646 -0.011432 1.554501 3 6 0 1.471691 -0.032501 2.037883 4 6 0 2.283804 1.135092 1.460649 5 6 0 2.245134 1.150512 -0.065154 6 6 0 0.808395 1.170490 -0.564607 7 1 0 0.804202 1.137631 -1.657218 8 1 0 0.360237 2.127321 -0.274585 9 1 0 2.734601 0.239420 -0.441783 10 8 0 2.905315 2.297403 -0.613092 11 1 0 3.815231 2.312700 -0.295536 12 1 0 1.882440 2.088111 1.823008 13 1 0 3.322090 1.074757 1.807494 14 1 0 1.942888 -0.976710 1.742079 15 1 0 1.521015 0.009685 3.127288 16 1 0 -0.420748 0.944733 1.888100 17 6 0 -0.898253 -1.117991 2.196616 18 6 0 -0.443654 -2.541149 1.822239 19 1 0 0.574115 -2.746664 2.161218 20 1 0 -1.098820 -3.279794 2.292187 21 1 0 -0.481824 -2.711108 0.744147 22 6 0 -0.878524 -0.981572 3.732252 23 1 0 0.098705 -1.217194 4.156620 24 1 0 -1.146072 0.032973 4.042415 25 1 0 -1.602047 -1.667030 4.181386 26 6 0 -2.357588 -0.927762 1.736721 27 1 0 -2.706137 0.089342 1.939289 28 1 0 -2.484717 -1.121400 0.670635 29 1 0 -3.015494 -1.616455 2.273340 30 1 0 0.393541 -0.937111 -0.370157 31 1 0 -1.031422 0.081180 -0.361470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542124 0.000000 3 C 2.509184 1.541925 0.000000 4 C 2.936861 2.550338 1.534926 0.000000 5 C 2.528533 2.996623 2.533870 1.526371 0.000000 6 C 1.534129 2.555144 2.942806 2.505943 1.521207 7 H 2.174044 3.502854 3.933004 3.451134 2.147351 8 H 2.170678 2.836220 3.353754 2.774107 2.133273 9 H 2.790652 3.388858 2.796001 2.150510 1.100689 10 O 3.758712 4.292513 3.809382 2.457162 1.432283 11 H 4.475852 4.829279 4.054255 2.610788 1.966968 12 H 3.344196 2.827549 2.170687 1.095739 2.139111 13 H 3.931519 3.497049 2.168656 1.096347 2.161570 14 H 2.787496 2.170740 1.095927 2.157576 2.807582 15 H 3.470222 2.182748 1.091337 2.150831 3.466630 16 H 2.136629 1.099573 2.135122 2.744732 3.311264 17 C 2.612997 1.567622 2.611537 3.967811 4.488050 18 C 3.155964 2.583568 3.163601 4.591789 4.941679 19 H 3.541600 2.858406 2.861387 4.299054 4.789260 20 H 4.146261 3.528545 4.149350 5.623594 6.030480 21 H 2.854881 2.860857 3.558780 4.791172 4.796183 22 C 3.945944 2.543436 3.048793 4.431791 5.359413 23 H 4.322600 2.869351 2.788842 4.192394 5.294956 24 H 4.187243 2.742764 3.297745 4.432181 5.442545 25 H 4.766667 3.497519 4.088295 5.509459 6.385330 26 C 3.059953 2.543068 3.944056 5.086660 5.361998 27 H 3.315597 2.742778 4.180767 5.120762 5.446003 28 H 2.799421 2.867948 4.325302 5.334293 5.298534 29 H 4.097254 3.497457 4.764367 6.026114 6.387399 30 H 1.095964 2.170278 2.789155 3.349473 2.807061 31 H 1.091141 2.181556 3.469207 3.927031 3.459348 6 7 8 9 10 6 C 0.000000 7 H 1.093113 0.000000 8 H 1.095666 1.757347 0.000000 9 H 2.142953 2.451633 3.038047 0.000000 10 O 2.381041 2.617240 2.573118 2.072145 0.000000 11 H 3.227709 3.507315 3.460027 2.342571 0.963859 12 H 2.774222 3.765366 2.592014 3.045179 2.650407 13 H 3.457555 4.283450 3.770347 2.470258 2.743684 14 H 3.349380 4.162002 4.025758 2.622028 4.146433 15 H 3.935148 4.967653 4.171873 3.776749 4.597867 16 H 2.752732 3.755927 2.585664 3.985228 4.375885 17 C 3.971669 4.778935 4.268804 4.690559 5.833224 18 C 4.587040 5.215092 5.180495 4.791520 6.368518 19 H 4.777982 5.451710 5.452945 4.512207 6.210789 20 H 5.621723 6.223578 6.160686 5.878313 7.455123 21 H 4.294684 4.715210 5.015703 4.522989 6.196773 22 C 5.093139 6.030669 5.220583 5.654030 6.629565 23 H 5.338041 6.312182 5.557856 5.496815 6.555883 24 H 5.132109 6.124513 5.029090 5.933824 6.573821 25 H 6.032098 6.909808 6.172790 6.619271 7.682451 26 C 4.440971 5.077557 4.556913 5.660263 6.604654 27 H 4.448630 5.133834 4.296190 5.940846 6.548173 28 H 4.197997 4.619427 4.420565 5.507321 6.510654 29 H 5.517530 6.133869 5.648305 6.624180 7.661968 30 H 2.156826 2.475827 3.066103 2.621052 4.102451 31 H 2.147741 2.482855 2.476077 3.770201 4.524694 11 12 13 14 15 11 H 0.000000 12 H 2.876517 0.000000 13 H 2.489664 1.760602 0.000000 14 H 4.298576 3.066485 2.472851 0.000000 15 H 4.720490 2.480248 2.473885 1.752071 0.000000 16 H 4.958136 2.572202 3.745962 3.049597 2.486030 17 C 6.340142 4.260391 4.771882 2.880738 2.826776 18 C 6.795802 5.180808 5.220711 2.854730 3.474166 19 H 6.491351 5.020075 4.720142 2.276391 3.070402 20 H 7.881636 6.158120 6.224265 3.854711 4.287376 21 H 6.692105 5.457673 5.471128 3.143761 4.134421 22 C 7.007613 4.548746 5.057503 3.452706 2.665775 23 H 6.789286 4.421821 4.600178 3.047761 2.141897 24 H 6.973486 4.280332 5.103396 3.981542 2.819814 25 H 8.076384 5.639564 6.115544 4.358133 3.698109 26 C 7.261843 5.203919 6.022776 4.300758 4.225641 27 H 7.243342 5.006360 6.109658 4.773761 4.391639 28 H 7.239881 5.540848 6.311463 4.557699 4.833258 29 H 8.288316 6.157627 6.901058 5.027631 4.894228 30 H 4.719619 4.022283 4.167274 2.619845 3.794699 31 H 5.336110 4.158162 4.964339 3.793491 4.323364 16 17 18 19 20 16 H 0.000000 17 C 2.139632 0.000000 18 C 3.486580 1.540194 0.000000 19 H 3.832853 2.195836 1.092244 0.000000 20 H 4.297638 2.173189 1.093475 1.760707 0.000000 21 H 3.831127 2.195700 1.092074 1.767587 1.760827 22 C 2.705755 1.541809 2.503905 2.773780 2.721055 23 H 3.176467 2.201223 2.737945 2.558695 3.027291 24 H 2.449178 2.189317 3.471121 3.771515 3.746993 25 H 3.670958 2.176254 2.769753 3.159489 2.534427 26 C 2.698241 1.541865 2.504690 3.476131 2.724902 27 H 2.440762 2.189135 3.471601 4.341916 3.749544 28 H 3.164032 2.201249 2.740040 3.770912 3.034601 29 H 3.666171 2.176479 2.770002 3.765002 2.537852 30 H 3.050267 2.879197 2.842611 3.116881 3.847516 31 H 2.485802 2.828348 3.462754 4.115629 4.282824 21 22 23 24 25 21 H 0.000000 22 C 3.475260 0.000000 23 H 3.770114 1.091138 0.000000 24 H 4.341633 1.094114 1.767889 0.000000 25 H 3.762926 1.093188 1.759410 1.765570 0.000000 26 C 2.772006 2.484485 3.460210 2.776150 2.663409 27 H 3.770736 2.775201 3.806669 2.619183 3.054645 28 H 2.558155 3.460189 4.339970 3.807027 3.660901 29 H 3.155341 2.664234 3.661201 3.056956 2.375085 30 H 2.270463 4.295333 4.545006 4.773077 5.023116 31 H 3.053084 4.232183 4.834883 4.405641 4.900958 26 27 28 29 30 26 C 0.000000 27 H 1.094084 0.000000 28 H 1.090962 1.767599 0.000000 29 H 1.093206 1.765513 1.759394 0.000000 30 H 3.465218 3.999393 3.066200 4.367048 0.000000 31 H 2.679382 2.845738 2.150234 3.709546 1.751431 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 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 0.277799 -1.255395 0.201611 2 6 0 -0.458504 -0.001150 -0.311099 3 6 0 0.280428 1.253780 0.195517 4 6 0 1.763388 1.245914 -0.200420 5 6 0 2.475172 -0.008246 0.299835 6 6 0 1.761613 -1.259998 -0.188038 7 1 0 2.262160 -2.143395 0.216877 8 1 0 1.865463 -1.308440 -1.277696 9 1 0 2.466356 -0.006135 1.400487 10 8 0 3.830499 -0.081809 -0.157452 11 1 0 4.297678 0.711433 0.128090 12 1 0 1.861897 1.283537 -1.291073 13 1 0 2.259743 2.139997 0.194832 14 1 0 0.201952 1.310929 1.287136 15 1 0 -0.183031 2.161068 -0.195701 16 1 0 -0.362596 -0.002751 -1.406481 17 6 0 -2.000724 0.002546 -0.030059 18 6 0 -2.324574 -0.004595 1.475685 19 1 0 -1.920601 0.873728 1.983971 20 1 0 -3.407615 0.001416 1.626264 21 1 0 -1.931546 -0.893792 1.973161 22 6 0 -2.643747 1.250630 -0.667229 23 1 0 -2.324842 2.174465 -0.182036 24 1 0 -2.395646 1.324018 -1.730312 25 1 0 -3.732505 1.198493 -0.583888 26 6 0 -2.651727 -1.233798 -0.681976 27 1 0 -2.405091 -1.295100 -1.746135 28 1 0 -2.337530 -2.165402 -0.209118 29 1 0 -3.740114 -1.176544 -0.596920 30 1 0 0.194531 -1.308899 1.293097 31 1 0 -0.187403 -2.162287 -0.187905 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2384820 0.5947374 0.5399831 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 622 primitive gaussians, 439 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 686.8797136915 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 417 RedAO= T EigKep= 4.13D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/672882/Gau-19863.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000330 0.000028 0.000128 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -468.489474999 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0047 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 -0.000033842 -0.000043044 0.000146676 2 6 -0.000061961 -0.000318991 0.000073609 3 6 -0.000079146 -0.000051792 0.000061620 4 6 0.000018638 0.000091233 0.000070925 5 6 0.000016091 -0.000050948 -0.000173954 6 6 0.000141068 0.000162431 -0.000002596 7 1 -0.000067108 0.000002558 0.000007192 8 1 -0.000057078 -0.000050040 -0.000015413 9 1 0.000041134 -0.000047018 0.000007301 10 8 0.000001110 -0.000088169 0.000108847 11 1 -0.000196775 -0.000057015 -0.000009737 12 1 0.000011492 -0.000050968 0.000012819 13 1 0.000001727 -0.000005730 0.000015660 14 1 0.000031502 0.000043446 -0.000005188 15 1 0.000053671 0.000061244 -0.000125580 16 1 -0.000026177 0.000017752 -0.000040799 17 6 0.000262270 0.000190603 -0.000128829 18 6 -0.000076945 0.000238933 0.000050809 19 1 -0.000048971 -0.000050278 -0.000010449 20 1 0.000039787 -0.000027412 -0.000038643 21 1 -0.000011661 -0.000072085 0.000039041 22 6 -0.000079030 0.000041106 -0.000159319 23 1 -0.000044607 -0.000044787 0.000090097 24 1 0.000009774 -0.000056122 0.000072006 25 1 0.000092599 0.000042483 0.000095484 26 6 0.000212347 0.000053727 0.000113222 27 1 -0.000052898 -0.000064912 -0.000033906 28 1 -0.000042585 -0.000014496 -0.000097524 29 1 -0.000042176 0.000021085 -0.000127220 30 1 0.000013537 0.000103591 0.000021017 31 1 -0.000025788 0.000023617 -0.000017169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318991 RMS 0.000089014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000362689 RMS 0.000063759 Search for a local minimum. Step number 5 out of a maximum of 186 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= -4.05D-06 DEPred=-8.85D-06 R= 4.58D-01 Trust test= 4.58D-01 RLast= 5.95D-02 DXMaxT set to 5.27D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00128 0.00230 0.00257 0.00349 0.00471 Eigenvalues --- 0.00478 0.00585 0.01543 0.01778 0.01853 Eigenvalues --- 0.03359 0.03639 0.03830 0.04374 0.04516 Eigenvalues --- 0.04698 0.04743 0.04800 0.04829 0.04979 Eigenvalues --- 0.05221 0.05257 0.05279 0.05342 0.05429 Eigenvalues --- 0.05501 0.05511 0.05533 0.05768 0.06025 Eigenvalues --- 0.06408 0.07733 0.08047 0.08172 0.08255 Eigenvalues --- 0.08335 0.08776 0.09288 0.12164 0.13309 Eigenvalues --- 0.14525 0.14766 0.15724 0.15954 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16041 0.16140 0.16810 0.17269 0.20688 Eigenvalues --- 0.21450 0.26292 0.26972 0.27453 0.27542 Eigenvalues --- 0.27896 0.28191 0.28311 0.28669 0.29064 Eigenvalues --- 0.29297 0.31592 0.31838 0.31878 0.31925 Eigenvalues --- 0.31971 0.32017 0.32076 0.32135 0.32144 Eigenvalues --- 0.32175 0.32191 0.32201 0.32218 0.32244 Eigenvalues --- 0.32269 0.32297 0.32310 0.32916 0.33519 Eigenvalues --- 0.43034 0.59210 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-5.76094789D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.67628 0.51577 -0.13513 -0.05691 Iteration 1 RMS(Cart)= 0.00367545 RMS(Int)= 0.00000397 Iteration 2 RMS(Cart)= 0.00000602 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91419 -0.00014 0.00012 -0.00041 -0.00029 2.91390 R2 2.89908 -0.00006 -0.00013 0.00001 -0.00012 2.89896 R3 2.07107 -0.00009 -0.00014 0.00002 -0.00012 2.07095 R4 2.06196 0.00003 -0.00019 0.00027 0.00008 2.06204 R5 2.91382 -0.00002 0.00045 -0.00056 -0.00011 2.91370 R6 2.07789 0.00001 -0.00021 0.00031 0.00010 2.07799 R7 2.96238 -0.00036 0.00073 -0.00187 -0.00114 2.96124 R8 2.90059 -0.00007 -0.00021 0.00017 -0.00004 2.90055 R9 2.07100 -0.00002 -0.00010 0.00009 -0.00001 2.07099 R10 2.06233 -0.00012 -0.00043 0.00035 -0.00008 2.06225 R11 2.88442 0.00007 -0.00025 0.00055 0.00030 2.88473 R12 2.07065 -0.00004 -0.00008 0.00004 -0.00004 2.07061 R13 2.07180 0.00001 -0.00021 0.00030 0.00008 2.07188 R14 2.87466 -0.00008 0.00016 -0.00042 -0.00025 2.87441 R15 2.08000 0.00005 -0.00019 0.00038 0.00019 2.08019 R16 2.70662 -0.00024 -0.00021 -0.00032 -0.00053 2.70609 R17 2.06568 -0.00001 -0.00024 0.00031 0.00007 2.06575 R18 2.07051 -0.00002 -0.00009 0.00009 -0.00000 2.07051 R19 1.82143 -0.00019 0.00027 -0.00056 -0.00029 1.82114 R20 2.91054 -0.00012 0.00008 -0.00036 -0.00027 2.91027 R21 2.91360 0.00010 0.00002 0.00016 0.00018 2.91377 R22 2.91370 -0.00003 -0.00011 0.00010 -0.00001 2.91370 R23 2.06404 -0.00004 -0.00015 0.00014 -0.00001 2.06403 R24 2.06637 -0.00002 -0.00015 0.00016 0.00002 2.06639 R25 2.06372 -0.00003 -0.00021 0.00024 0.00003 2.06375 R26 2.06195 0.00000 -0.00034 0.00050 0.00016 2.06211 R27 2.06758 -0.00003 -0.00016 0.00015 -0.00001 2.06757 R28 2.06583 -0.00005 -0.00012 0.00008 -0.00004 2.06578 R29 2.06752 -0.00005 -0.00019 0.00017 -0.00003 2.06749 R30 2.06162 0.00010 -0.00023 0.00048 0.00025 2.06187 R31 2.06586 -0.00005 -0.00013 0.00009 -0.00004 2.06582 A1 1.96037 0.00005 0.00010 -0.00015 -0.00005 1.96032 A2 1.91191 -0.00000 -0.00005 0.00018 0.00013 1.91204 A3 1.93236 -0.00000 -0.00009 0.00026 0.00017 1.93253 A4 1.90317 -0.00002 -0.00006 -0.00022 -0.00028 1.90289 A5 1.89568 -0.00004 0.00033 -0.00053 -0.00020 1.89548 A6 1.85725 0.00002 -0.00025 0.00050 0.00025 1.85750 A7 1.90064 0.00002 -0.00009 0.00037 0.00027 1.90091 A8 1.86332 -0.00002 0.00005 -0.00070 -0.00066 1.86267 A9 1.99548 -0.00013 -0.00082 0.00073 -0.00008 1.99540 A10 1.86157 -0.00000 0.00011 -0.00004 0.00007 1.86164 A11 1.99395 0.00013 0.00082 -0.00042 0.00040 1.99435 A12 1.83839 -0.00000 -0.00005 -0.00004 -0.00009 1.83829 A13 1.95420 -0.00000 0.00023 -0.00027 -0.00004 1.95416 A14 1.91282 0.00002 0.00007 0.00015 0.00022 1.91304 A15 1.93405 0.00006 0.00016 0.00006 0.00022 1.93427 A16 1.90328 -0.00004 0.00024 -0.00048 -0.00025 1.90303 A17 1.89873 -0.00004 -0.00059 0.00026 -0.00033 1.89840 A18 1.85804 0.00001 -0.00013 0.00029 0.00017 1.85820 A19 1.95003 -0.00006 -0.00033 0.00045 0.00012 1.95014 A20 1.92137 0.00001 -0.00000 -0.00011 -0.00012 1.92125 A21 1.91796 0.00000 0.00024 -0.00036 -0.00012 1.91784 A22 1.88863 0.00003 -0.00002 0.00011 0.00010 1.88872 A23 1.91856 0.00003 0.00020 -0.00018 0.00002 1.91858 A24 1.86517 -0.00001 -0.00008 0.00007 -0.00000 1.86517 A25 1.93079 0.00003 0.00037 -0.00057 -0.00020 1.93059 A26 1.89908 -0.00001 0.00024 -0.00020 0.00003 1.89912 A27 1.95933 -0.00004 -0.00042 0.00008 -0.00033 1.95900 A28 1.89497 0.00004 0.00040 -0.00012 0.00027 1.89524 A29 1.87466 -0.00005 -0.00050 0.00044 -0.00006 1.87460 A30 1.90386 0.00003 -0.00008 0.00038 0.00031 1.90417 A31 1.94955 -0.00006 -0.00012 -0.00048 -0.00060 1.94895 A32 1.92968 -0.00001 0.00006 -0.00023 -0.00017 1.92951 A33 1.92240 -0.00002 -0.00002 -0.00018 -0.00020 1.92219 A34 1.90859 0.00006 0.00001 0.00049 0.00049 1.90908 A35 1.88691 0.00006 0.00015 0.00040 0.00055 1.88746 A36 1.86425 -0.00002 -0.00007 0.00005 -0.00003 1.86422 A37 1.89843 -0.00014 -0.00034 -0.00008 -0.00042 1.89801 A38 1.96288 0.00008 -0.00019 0.00045 0.00026 1.96314 A39 1.91571 0.00005 0.00094 -0.00076 0.00017 1.91589 A40 1.91525 -0.00013 -0.00059 0.00012 -0.00047 1.91478 A41 1.89661 -0.00007 0.00016 -0.00026 -0.00010 1.89651 A42 1.89743 -0.00003 -0.00001 -0.00048 -0.00049 1.89694 A43 1.87368 0.00010 -0.00032 0.00096 0.00064 1.87432 A44 1.95353 0.00005 -0.00018 0.00051 0.00033 1.95386 A45 1.92076 0.00005 -0.00010 0.00026 0.00016 1.92091 A46 1.95352 0.00008 -0.00019 0.00057 0.00038 1.95390 A47 1.87321 -0.00006 0.00023 -0.00061 -0.00038 1.87283 A48 1.88564 -0.00005 0.00003 -0.00013 -0.00010 1.88553 A49 1.87361 -0.00008 0.00026 -0.00071 -0.00045 1.87315 A50 1.96029 0.00007 -0.00002 0.00019 0.00017 1.96046 A51 1.94042 0.00009 -0.00018 0.00072 0.00054 1.94096 A52 1.92331 0.00013 -0.00039 0.00099 0.00060 1.92391 A53 1.88493 -0.00007 0.00012 -0.00038 -0.00026 1.88467 A54 1.87294 -0.00014 0.00041 -0.00122 -0.00081 1.87212 A55 1.87875 -0.00010 0.00009 -0.00042 -0.00033 1.87843 A56 1.94013 0.00009 -0.00026 0.00076 0.00050 1.94063 A57 1.96045 -0.00001 -0.00027 0.00026 -0.00001 1.96044 A58 1.92353 0.00013 -0.00011 0.00068 0.00057 1.92410 A59 1.88474 -0.00005 -0.00002 -0.00026 -0.00027 1.88446 A60 1.87868 -0.00008 0.00014 -0.00027 -0.00014 1.87854 A61 1.87311 -0.00009 0.00057 -0.00128 -0.00072 1.87239 D1 -0.96183 -0.00000 0.00028 -0.00057 -0.00029 -0.96212 D2 1.04194 -0.00000 0.00039 -0.00080 -0.00042 1.04153 D3 3.06750 -0.00009 -0.00010 -0.00090 -0.00100 3.06650 D4 1.15585 0.00000 0.00024 -0.00083 -0.00059 1.15526 D5 -3.12356 0.00000 0.00034 -0.00107 -0.00072 -3.12428 D6 -1.09800 -0.00009 -0.00015 -0.00117 -0.00131 -1.09931 D7 -3.08438 0.00003 -0.00015 0.00004 -0.00011 -3.08449 D8 -1.08060 0.00003 -0.00004 -0.00020 -0.00024 -1.08084 D9 0.94496 -0.00006 -0.00053 -0.00030 -0.00083 0.94413 D10 0.97953 0.00001 -0.00027 0.00141 0.00114 0.98066 D11 3.10922 0.00003 -0.00030 0.00154 0.00123 3.11045 D12 -1.11762 -0.00002 -0.00037 0.00134 0.00097 -1.11666 D13 -1.14315 -0.00001 -0.00023 0.00144 0.00121 -1.14195 D14 0.98653 0.00002 -0.00026 0.00157 0.00130 0.98784 D15 3.04288 -0.00003 -0.00033 0.00137 0.00104 3.04392 D16 3.12288 0.00000 -0.00009 0.00126 0.00118 3.12406 D17 -1.03061 0.00003 -0.00012 0.00139 0.00127 -1.02934 D18 1.02573 -0.00002 -0.00019 0.00119 0.00101 1.02674 D19 0.96326 -0.00001 -0.00005 -0.00078 -0.00082 0.96244 D20 -1.15109 0.00003 -0.00055 -0.00009 -0.00064 -1.15173 D21 3.08662 -0.00003 -0.00053 -0.00058 -0.00111 3.08551 D22 -1.04165 0.00001 -0.00011 -0.00011 -0.00022 -1.04188 D23 3.12718 0.00004 -0.00061 0.00057 -0.00004 3.12714 D24 1.08171 -0.00001 -0.00059 0.00008 -0.00051 1.08120 D25 -3.06523 -0.00006 -0.00057 0.00020 -0.00037 -3.06560 D26 1.10361 -0.00002 -0.00107 0.00088 -0.00019 1.10341 D27 -0.94186 -0.00008 -0.00106 0.00039 -0.00066 -0.94253 D28 1.09477 0.00005 0.00431 0.00097 0.00528 1.10005 D29 -3.07475 0.00005 0.00505 0.00040 0.00545 -3.06930 D30 -1.01962 0.00013 0.00486 0.00119 0.00605 -1.01357 D31 -1.11144 0.00002 0.00444 0.00017 0.00461 -1.10684 D32 1.00223 0.00002 0.00518 -0.00040 0.00478 1.00700 D33 3.05735 0.00010 0.00499 0.00039 0.00538 3.06273 D34 3.13474 -0.00004 0.00389 0.00047 0.00437 3.13911 D35 -1.03478 -0.00004 0.00463 -0.00009 0.00454 -1.03024 D36 1.02034 0.00004 0.00444 0.00070 0.00514 1.02549 D37 -0.98533 0.00002 -0.00000 0.00080 0.00079 -0.98454 D38 1.11360 0.00003 -0.00024 0.00116 0.00091 1.11452 D39 -3.11984 0.00002 -0.00020 0.00096 0.00077 -3.11907 D40 1.13452 0.00002 0.00040 0.00048 0.00089 1.13541 D41 -3.04973 0.00002 0.00016 0.00084 0.00100 -3.04872 D42 -0.99999 0.00001 0.00021 0.00065 0.00086 -0.99913 D43 -3.12887 -0.00002 0.00006 0.00071 0.00077 -3.12810 D44 -1.02993 -0.00001 -0.00019 0.00107 0.00089 -1.02904 D45 1.01981 -0.00002 -0.00014 0.00088 0.00074 1.02055 D46 0.96275 0.00005 0.00010 0.00035 0.00046 0.96321 D47 -1.11755 -0.00001 -0.00075 0.00097 0.00022 -1.11733 D48 3.05660 -0.00001 -0.00055 0.00057 0.00002 3.05662 D49 -1.15525 0.00006 0.00033 0.00014 0.00046 -1.15479 D50 3.04763 0.00000 -0.00053 0.00075 0.00022 3.04786 D51 0.93860 -0.00001 -0.00033 0.00035 0.00003 0.93862 D52 3.09692 0.00004 0.00032 0.00008 0.00040 3.09732 D53 1.01662 -0.00002 -0.00053 0.00070 0.00016 1.01678 D54 -1.09242 -0.00003 -0.00033 0.00030 -0.00004 -1.09245 D55 -0.95748 -0.00003 -0.00007 -0.00109 -0.00116 -0.95864 D56 -3.09926 -0.00002 -0.00007 -0.00081 -0.00088 -3.10014 D57 1.16036 -0.00006 -0.00007 -0.00135 -0.00142 1.15894 D58 1.12530 -0.00000 0.00069 -0.00176 -0.00106 1.12424 D59 -1.01647 0.00002 0.00069 -0.00148 -0.00079 -1.01726 D60 -3.04004 -0.00003 0.00069 -0.00202 -0.00133 -3.04137 D61 -3.10138 0.00003 0.00054 -0.00113 -0.00059 -3.10197 D62 1.04003 0.00004 0.00053 -0.00085 -0.00031 1.03972 D63 -0.98354 0.00000 0.00054 -0.00139 -0.00085 -0.98439 D64 0.99787 -0.00001 0.00009 -0.00011 -0.00002 0.99784 D65 3.12405 -0.00003 -0.00004 -0.00047 -0.00052 3.12353 D66 -1.10841 0.00000 0.00011 -0.00017 -0.00006 -1.10848 D67 1.05712 0.00008 -0.00101 0.00106 0.00005 1.05717 D68 3.13852 0.00007 -0.00091 0.00080 -0.00011 3.13841 D69 -1.06277 0.00005 -0.00078 0.00045 -0.00033 -1.06311 D70 -1.06745 0.00001 -0.00219 0.00192 -0.00027 -1.06772 D71 1.01395 0.00000 -0.00208 0.00165 -0.00043 1.01352 D72 3.09584 -0.00001 -0.00195 0.00130 -0.00065 3.09519 D73 -3.10151 -0.00006 -0.00188 0.00117 -0.00071 -3.10222 D74 -1.02011 -0.00007 -0.00178 0.00091 -0.00087 -1.02098 D75 1.06179 -0.00009 -0.00165 0.00056 -0.00109 1.06069 D76 -1.17681 -0.00007 -0.00109 0.00053 -0.00056 -1.17737 D77 0.93759 -0.00005 -0.00108 0.00069 -0.00039 0.93720 D78 3.01921 -0.00004 -0.00134 0.00128 -0.00006 3.01915 D79 0.97630 0.00001 -0.00062 0.00043 -0.00019 0.97611 D80 3.09070 0.00003 -0.00061 0.00059 -0.00002 3.09068 D81 -1.11087 0.00005 -0.00086 0.00117 0.00031 -1.11055 D82 3.02555 -0.00000 -0.00072 0.00025 -0.00047 3.02508 D83 -1.14324 0.00002 -0.00071 0.00041 -0.00030 -1.14353 D84 0.93838 0.00003 -0.00096 0.00099 0.00003 0.93841 D85 -0.93933 -0.00001 -0.00333 -0.00016 -0.00350 -0.94283 D86 1.17472 -0.00003 -0.00373 0.00023 -0.00349 1.17123 D87 -3.02082 -0.00006 -0.00326 -0.00075 -0.00402 -3.02483 D88 -3.09269 -0.00001 -0.00272 -0.00048 -0.00320 -3.09589 D89 -0.97863 -0.00002 -0.00311 -0.00009 -0.00320 -0.98183 D90 1.10902 -0.00005 -0.00265 -0.00107 -0.00372 1.10529 D91 1.14179 0.00003 -0.00273 -0.00045 -0.00318 1.13861 D92 -3.02734 0.00002 -0.00312 -0.00005 -0.00318 -3.03051 D93 -0.93969 -0.00001 -0.00266 -0.00104 -0.00370 -0.94339 Item Value Threshold Converged? Maximum Force 0.000363 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.015397 0.001800 NO RMS Displacement 0.003676 0.001200 NO Predicted change in Energy=-2.800339D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010698 0.009827 0.013902 2 6 0 0.008541 -0.011786 1.555601 3 6 0 1.473188 -0.034625 2.036888 4 6 0 2.285515 1.132709 1.459487 5 6 0 2.243864 1.150250 -0.066376 6 6 0 0.806207 1.173276 -0.562642 7 1 0 0.799076 1.142823 -1.655342 8 1 0 0.359292 2.129691 -0.269347 9 1 0 2.731335 0.238905 -0.445267 10 8 0 2.904342 2.297003 -0.613509 11 1 0 3.814627 2.310331 -0.297392 12 1 0 1.886024 2.085663 1.824019 13 1 0 3.324436 1.070598 1.804248 14 1 0 1.943354 -0.978864 1.739564 15 1 0 1.524327 0.006873 3.126192 16 1 0 -0.418646 0.944420 1.890803 17 6 0 -0.897502 -1.117748 2.197067 18 6 0 -0.441362 -2.541080 1.825838 19 1 0 0.575766 -2.745852 2.167165 20 1 0 -1.096944 -3.279516 2.295555 21 1 0 -0.477352 -2.713196 0.747998 22 6 0 -0.881465 -0.979274 3.732655 23 1 0 0.094827 -1.214029 4.159866 24 1 0 -1.150149 0.035397 4.041405 25 1 0 -1.605309 -1.664482 4.181599 26 6 0 -2.355617 -0.929372 1.732577 27 1 0 -2.707129 0.086654 1.935362 28 1 0 -2.478834 -1.121572 0.665636 29 1 0 -3.014503 -1.620202 2.265192 30 1 0 0.391134 -0.934234 -0.371168 31 1 0 -1.033637 0.084540 -0.358523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541970 0.000000 3 C 2.509256 1.541866 0.000000 4 C 2.936524 2.550239 1.534905 0.000000 5 C 2.527856 2.996299 2.534086 1.526533 0.000000 6 C 1.534063 2.554916 2.943033 2.505794 1.521074 7 H 2.173888 3.502602 3.933620 3.451342 2.147622 8 H 2.170471 2.835381 3.353170 2.773658 2.133568 9 H 2.789633 3.388204 2.796220 2.150751 1.100789 10 O 3.757961 4.291994 3.809107 2.456795 1.432001 11 H 4.474632 4.828261 4.053395 2.609905 1.966330 12 H 3.344125 2.827770 2.170568 1.095718 2.139308 13 H 3.931118 3.496933 2.168584 1.096392 2.161762 14 H 2.788142 2.170848 1.095922 2.157372 2.807998 15 H 3.470253 2.182822 1.091293 2.150539 3.466632 16 H 2.136033 1.099627 2.135159 2.744808 3.310872 17 C 2.612290 1.567018 2.611319 3.967390 4.487224 18 C 3.158435 2.583170 3.161070 4.589858 4.941339 19 H 3.546019 2.858473 2.858862 4.297358 4.790707 20 H 4.147969 3.528127 4.147506 5.622078 6.030136 21 H 2.858587 2.861106 3.555360 4.788594 4.795251 22 C 3.945336 2.543169 3.051619 4.433681 5.360522 23 H 4.324115 2.869674 2.792474 4.195037 5.298047 24 H 4.185664 2.742993 3.302255 4.435558 5.443904 25 H 4.766109 3.497396 4.090644 5.511141 6.386246 26 C 3.055255 2.542150 3.943720 5.085948 5.358758 27 H 3.311895 2.743861 4.183308 5.123200 5.445229 28 H 2.792225 2.865432 4.322068 5.330198 5.291587 29 H 4.092451 3.497044 4.765035 6.026431 6.384516 30 H 1.095901 2.170190 2.789063 3.348467 2.805456 31 H 1.091186 2.181579 3.469347 3.926906 3.458771 6 7 8 9 10 6 C 0.000000 7 H 1.093147 0.000000 8 H 1.095666 1.757356 0.000000 9 H 2.143115 2.452544 3.038521 0.000000 10 O 2.380655 2.617192 2.573658 2.072198 0.000000 11 H 3.227048 3.507229 3.460167 2.342263 0.963705 12 H 2.773915 3.765150 2.591337 3.045443 2.650127 13 H 3.457483 4.283856 3.770087 2.470588 2.743374 14 H 3.350368 4.163690 4.025927 2.622473 4.146294 15 H 3.934932 4.967840 4.170534 3.777040 4.597228 16 H 2.751732 3.754644 2.583854 3.984639 4.375306 17 C 3.970820 4.778034 4.267153 4.689445 5.832142 18 C 4.588868 5.218087 5.181404 4.790850 6.367982 19 H 4.781686 5.457400 5.454757 4.514427 6.211667 20 H 5.623045 6.225878 6.161077 5.877678 7.454562 21 H 4.297670 4.719554 5.018816 4.520448 6.196099 22 C 5.092277 6.029761 5.217390 5.656087 6.629892 23 H 5.339229 6.314060 5.555928 5.501767 6.557883 24 H 5.130238 6.121992 5.024645 5.936123 6.574343 25 H 6.031261 6.908828 6.169792 6.620971 7.682667 26 C 4.436924 5.071891 4.553713 5.655524 6.601575 27 H 4.445706 5.128559 4.293912 5.938641 6.547594 28 H 4.191240 4.610761 4.415865 5.498260 6.503957 29 H 5.513438 6.127665 5.645183 6.619481 7.659252 30 H 2.156513 2.475820 3.065782 2.618832 4.100712 31 H 2.147565 2.482043 2.476055 3.769133 4.524123 11 12 13 14 15 11 H 0.000000 12 H 2.875824 0.000000 13 H 2.488798 1.760618 0.000000 14 H 4.297634 3.066227 2.472219 0.000000 15 H 4.719356 2.479486 2.473751 1.752141 0.000000 16 H 4.957268 2.572625 3.746208 3.049744 2.486026 17 C 6.338629 4.260168 4.771575 2.880809 2.827243 18 C 6.793949 5.179139 5.217847 2.852163 3.470867 19 H 6.490705 5.017775 4.717223 2.274948 3.065452 20 H 7.879929 6.156751 6.222015 3.852990 4.285016 21 H 6.689525 5.456410 5.466841 3.138618 4.130532 22 C 7.008285 4.549256 5.060665 3.457169 2.669853 23 H 6.791551 4.421825 4.604219 3.054540 2.145356 24 H 6.974918 4.282376 5.108662 3.987099 2.826880 25 H 8.076893 5.640140 6.118403 4.361951 3.701612 26 C 7.258675 5.204836 6.022294 4.299262 4.227610 27 H 7.243151 5.010538 6.112701 4.775003 4.396551 28 H 7.232775 5.538971 6.307139 4.552959 4.832497 29 H 8.285708 6.159809 6.901814 5.026723 4.897925 30 H 4.717303 4.021606 4.166059 2.620413 3.794909 31 H 5.335124 4.158414 4.964141 3.794110 4.323477 16 17 18 19 20 16 H 0.000000 17 C 2.139074 0.000000 18 C 3.486179 1.540048 0.000000 19 H 3.831884 2.195936 1.092239 0.000000 20 H 4.297155 2.173181 1.093484 1.760465 0.000000 21 H 3.832440 2.195855 1.092088 1.767528 1.760552 22 C 2.703187 1.541902 2.503774 2.774001 2.720809 23 H 3.173516 2.201491 2.737928 2.559032 3.026913 24 H 2.446734 2.189785 3.471218 3.771858 3.746928 25 H 3.669099 2.176758 2.769983 3.159809 2.534547 26 C 2.699627 1.541861 2.504131 3.475841 2.724771 27 H 2.444361 2.189480 3.471409 4.342145 3.748804 28 H 3.164448 2.201342 2.740869 3.771400 3.036936 29 H 3.668232 2.176877 2.768050 3.763872 2.535996 30 H 3.049851 2.879252 2.846373 3.123969 3.850472 31 H 2.485372 2.827556 3.466425 4.120727 4.285441 21 22 23 24 25 21 H 0.000000 22 C 3.475337 0.000000 23 H 3.770375 1.091221 0.000000 24 H 4.342113 1.094109 1.767785 0.000000 25 H 3.763204 1.093166 1.758932 1.765337 0.000000 26 C 2.771156 2.485141 3.460843 2.777521 2.664781 27 H 3.771060 2.774800 3.806724 2.619587 3.053861 28 H 2.558512 3.460989 4.340728 3.807861 3.663304 29 H 3.151769 2.667225 3.663700 3.061333 2.379160 30 H 2.274094 4.296848 4.549324 4.773525 5.024613 31 H 3.059602 4.229964 4.834827 4.401745 4.898836 26 27 28 29 30 26 C 0.000000 27 H 1.094071 0.000000 28 H 1.091094 1.767521 0.000000 29 H 1.093186 1.765396 1.759021 0.000000 30 H 3.459828 3.995188 3.057250 4.361114 0.000000 31 H 2.673640 2.839452 2.142943 3.703223 1.751580 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 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 0.277640 -1.254782 0.201921 2 6 0 -0.458594 -0.000678 -0.310773 3 6 0 0.280382 1.254463 0.195077 4 6 0 1.763438 1.245960 -0.200405 5 6 0 2.474767 -0.008565 0.300076 6 6 0 1.761152 -1.259806 -0.188614 7 1 0 2.261353 -2.143877 0.215352 8 1 0 1.864098 -1.307667 -1.278383 9 1 0 2.465500 -0.006600 1.400824 10 8 0 3.829870 -0.082128 -0.156993 11 1 0 4.296643 0.711076 0.128798 12 1 0 1.862168 1.283639 -1.291015 13 1 0 2.259954 2.139931 0.195023 14 1 0 0.201860 1.312588 1.286636 15 1 0 -0.182424 2.161617 -0.197101 16 1 0 -0.362570 -0.003092 -1.406196 17 6 0 -2.000275 0.002718 -0.030142 18 6 0 -2.324761 0.002850 1.475334 19 1 0 -1.922175 0.884092 1.979638 20 1 0 -3.407861 0.008528 1.625571 21 1 0 -1.931403 -0.883411 1.977795 22 6 0 -2.644886 1.246708 -0.673903 23 1 0 -2.327743 2.173601 -0.193223 24 1 0 -2.396771 1.315588 -1.737280 25 1 0 -3.733617 1.194150 -0.590758 26 6 0 -2.648958 -1.238430 -0.675199 27 1 0 -2.404960 -1.303984 -1.739698 28 1 0 -2.330688 -2.167122 -0.199046 29 1 0 -3.737320 -1.185006 -0.587620 30 1 0 0.195344 -1.307808 1.293441 31 1 0 -0.187786 -2.161845 -0.187054 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2383200 0.5949406 0.5401211 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 622 primitive gaussians, 439 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 686.9323501814 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 417 RedAO= T EigKep= 4.13D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/672882/Gau-19863.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001305 0.000021 -0.000089 Ang= 0.15 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) = -468.489477975 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0047 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 -0.000041023 -0.000015269 0.000028374 2 6 -0.000040874 -0.000095846 0.000045723 3 6 -0.000034542 -0.000042037 0.000017532 4 6 0.000038507 0.000056468 0.000044795 5 6 -0.000035075 -0.000028680 -0.000055341 6 6 0.000078740 0.000053455 -0.000017966 7 1 -0.000023438 0.000005491 0.000027926 8 1 -0.000010214 -0.000034890 -0.000010430 9 1 0.000002711 0.000002666 0.000012544 10 8 0.000005390 -0.000023994 0.000010878 11 1 -0.000034376 -0.000003931 0.000012595 12 1 0.000015474 -0.000031865 -0.000010852 13 1 -0.000018398 -0.000000118 -0.000000690 14 1 0.000001400 0.000039038 0.000002565 15 1 0.000017678 0.000011368 -0.000065461 16 1 -0.000003126 0.000005219 -0.000020317 17 6 0.000080840 0.000073462 -0.000064493 18 6 -0.000025884 0.000081975 0.000034418 19 1 -0.000043202 -0.000024385 -0.000009317 20 1 0.000019667 -0.000003035 -0.000026219 21 1 0.000005211 -0.000017797 0.000017729 22 6 -0.000039665 0.000024537 -0.000084617 23 1 -0.000030079 -0.000008005 0.000016789 24 1 0.000008590 -0.000041471 0.000013995 25 1 0.000038595 0.000015928 0.000035302 26 6 0.000060932 -0.000007718 0.000079810 27 1 -0.000016816 -0.000034271 -0.000024069 28 1 -0.000014160 -0.000018677 0.000014908 29 1 -0.000009453 0.000018649 -0.000033864 30 1 -0.000007640 0.000029019 -0.000002089 31 1 0.000054229 0.000014715 0.000009843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095846 RMS 0.000035437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073254 RMS 0.000018864 Search for a local minimum. Step number 6 out of a maximum of 186 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 6 DE= -2.98D-06 DEPred=-2.80D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 8.8617D-01 5.9371D-02 Trust test= 1.06D+00 RLast= 1.98D-02 DXMaxT set to 5.27D-01 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00132 0.00230 0.00269 0.00368 0.00469 Eigenvalues --- 0.00482 0.00583 0.01537 0.01779 0.01846 Eigenvalues --- 0.03368 0.03640 0.03835 0.04371 0.04490 Eigenvalues --- 0.04701 0.04778 0.04810 0.04876 0.04964 Eigenvalues --- 0.05186 0.05262 0.05310 0.05354 0.05434 Eigenvalues --- 0.05496 0.05505 0.05515 0.05757 0.06031 Eigenvalues --- 0.06373 0.07784 0.08012 0.08175 0.08202 Eigenvalues --- 0.08262 0.08775 0.09262 0.12162 0.13301 Eigenvalues --- 0.14735 0.14755 0.15147 0.15923 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16013 Eigenvalues --- 0.16024 0.16099 0.16943 0.17263 0.20793 Eigenvalues --- 0.21317 0.25983 0.26991 0.27414 0.27536 Eigenvalues --- 0.28138 0.28162 0.28228 0.28694 0.28964 Eigenvalues --- 0.29419 0.31726 0.31851 0.31884 0.31943 Eigenvalues --- 0.31971 0.32039 0.32130 0.32143 0.32175 Eigenvalues --- 0.32182 0.32198 0.32216 0.32243 0.32268 Eigenvalues --- 0.32278 0.32301 0.32553 0.32727 0.33338 Eigenvalues --- 0.43146 0.59081 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-9.62079190D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.61580 -0.27521 -0.24030 -0.12803 0.02774 Iteration 1 RMS(Cart)= 0.00343594 RMS(Int)= 0.00000517 Iteration 2 RMS(Cart)= 0.00000613 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91390 -0.00002 -0.00020 0.00010 -0.00010 2.91380 R2 2.89896 0.00000 -0.00008 0.00009 0.00002 2.89898 R3 2.07095 -0.00003 0.00020 -0.00028 -0.00008 2.07088 R4 2.06204 -0.00005 0.00036 -0.00055 -0.00019 2.06185 R5 2.91370 -0.00001 -0.00036 0.00031 -0.00004 2.91366 R6 2.07799 -0.00000 0.00022 -0.00019 0.00003 2.07802 R7 2.96124 -0.00007 -0.00011 -0.00018 -0.00029 2.96095 R8 2.90055 -0.00000 0.00030 -0.00029 0.00001 2.90056 R9 2.07099 -0.00003 0.00018 -0.00031 -0.00012 2.07087 R10 2.06225 -0.00006 0.00045 -0.00068 -0.00023 2.06202 R11 2.88473 0.00001 -0.00005 -0.00001 -0.00006 2.88467 R12 2.07061 -0.00004 0.00016 -0.00030 -0.00013 2.07047 R13 2.07188 -0.00002 0.00027 -0.00031 -0.00004 2.07184 R14 2.87441 -0.00004 -0.00003 -0.00018 -0.00021 2.87420 R15 2.08019 -0.00001 0.00016 -0.00017 -0.00002 2.08017 R16 2.70609 -0.00004 0.00079 -0.00076 0.00004 2.70613 R17 2.06575 -0.00003 0.00031 -0.00040 -0.00008 2.06567 R18 2.07051 -0.00003 0.00017 -0.00027 -0.00010 2.07041 R19 1.82114 -0.00003 -0.00028 0.00017 -0.00010 1.82104 R20 2.91027 -0.00005 -0.00003 -0.00022 -0.00025 2.91002 R21 2.91377 -0.00002 0.00009 -0.00019 -0.00010 2.91367 R22 2.91370 -0.00004 0.00011 -0.00028 -0.00017 2.91352 R23 2.06403 -0.00004 0.00019 -0.00034 -0.00015 2.06388 R24 2.06639 -0.00002 0.00021 -0.00027 -0.00006 2.06633 R25 2.06375 -0.00001 0.00026 -0.00028 -0.00002 2.06372 R26 2.06211 -0.00002 0.00027 -0.00033 -0.00006 2.06205 R27 2.06757 -0.00004 0.00023 -0.00037 -0.00013 2.06743 R28 2.06578 -0.00002 0.00020 -0.00026 -0.00005 2.06573 R29 2.06749 -0.00003 0.00026 -0.00035 -0.00010 2.06739 R30 2.06187 -0.00001 0.00031 -0.00032 -0.00001 2.06186 R31 2.06582 -0.00002 0.00019 -0.00025 -0.00007 2.06576 A1 1.96032 0.00002 -0.00016 0.00023 0.00007 1.96039 A2 1.91204 0.00001 0.00003 0.00019 0.00023 1.91227 A3 1.93253 -0.00000 -0.00014 0.00012 -0.00002 1.93251 A4 1.90289 -0.00002 0.00027 -0.00027 0.00000 1.90289 A5 1.89548 -0.00001 -0.00022 -0.00015 -0.00036 1.89511 A6 1.85750 0.00001 0.00024 -0.00016 0.00008 1.85758 A7 1.90091 -0.00002 0.00017 -0.00019 -0.00002 1.90089 A8 1.86267 -0.00001 -0.00016 -0.00032 -0.00048 1.86218 A9 1.99540 0.00002 0.00022 0.00009 0.00032 1.99572 A10 1.86164 0.00001 0.00026 -0.00011 0.00015 1.86178 A11 1.99435 0.00000 -0.00035 0.00037 0.00002 1.99438 A12 1.83829 -0.00000 -0.00014 0.00010 -0.00003 1.83826 A13 1.95416 0.00002 -0.00023 0.00043 0.00019 1.95436 A14 1.91304 0.00000 -0.00020 0.00028 0.00008 1.91312 A15 1.93427 0.00001 -0.00000 0.00022 0.00022 1.93450 A16 1.90303 -0.00001 -0.00031 -0.00003 -0.00034 1.90269 A17 1.89840 -0.00003 0.00063 -0.00084 -0.00022 1.89818 A18 1.85820 0.00001 0.00013 -0.00009 0.00004 1.85824 A19 1.95014 -0.00002 0.00001 -0.00040 -0.00039 1.94975 A20 1.92125 0.00001 -0.00006 0.00016 0.00010 1.92135 A21 1.91784 0.00000 -0.00015 0.00014 -0.00001 1.91783 A22 1.88872 0.00001 0.00020 -0.00003 0.00017 1.88890 A23 1.91858 0.00001 -0.00006 0.00018 0.00012 1.91870 A24 1.86517 -0.00000 0.00007 -0.00003 0.00004 1.86521 A25 1.93059 0.00001 -0.00016 0.00009 -0.00007 1.93052 A26 1.89912 -0.00001 -0.00001 0.00001 -0.00000 1.89911 A27 1.95900 -0.00002 0.00046 -0.00065 -0.00019 1.95881 A28 1.89524 0.00001 -0.00016 0.00048 0.00032 1.89557 A29 1.87460 -0.00000 0.00013 -0.00020 -0.00007 1.87454 A30 1.90417 0.00001 -0.00029 0.00031 0.00002 1.90419 A31 1.94895 -0.00001 0.00031 -0.00025 0.00006 1.94902 A32 1.92951 -0.00001 0.00011 -0.00015 -0.00004 1.92947 A33 1.92219 -0.00001 0.00013 -0.00040 -0.00027 1.92192 A34 1.90908 0.00002 -0.00029 0.00055 0.00026 1.90934 A35 1.88746 0.00002 -0.00039 0.00050 0.00011 1.88758 A36 1.86422 -0.00001 0.00011 -0.00023 -0.00012 1.86410 A37 1.89801 -0.00003 0.00007 -0.00036 -0.00028 1.89773 A38 1.96314 0.00001 0.00011 0.00014 0.00025 1.96340 A39 1.91589 -0.00001 -0.00048 0.00046 -0.00002 1.91587 A40 1.91478 0.00002 -0.00003 0.00046 0.00043 1.91522 A41 1.89651 0.00001 0.00013 -0.00017 -0.00004 1.89647 A42 1.89694 -0.00003 -0.00000 -0.00050 -0.00050 1.89644 A43 1.87432 -0.00000 0.00028 -0.00044 -0.00015 1.87417 A44 1.95386 0.00003 -0.00001 0.00032 0.00031 1.95417 A45 1.92091 0.00002 0.00004 0.00010 0.00014 1.92105 A46 1.95390 0.00002 0.00006 0.00009 0.00015 1.95405 A47 1.87283 -0.00003 -0.00010 -0.00017 -0.00027 1.87256 A48 1.88553 -0.00002 0.00013 -0.00020 -0.00007 1.88546 A49 1.87315 -0.00003 -0.00013 -0.00017 -0.00030 1.87285 A50 1.96046 0.00002 0.00016 -0.00006 0.00010 1.96057 A51 1.94096 0.00002 -0.00014 0.00036 0.00022 1.94118 A52 1.92391 0.00005 0.00020 0.00028 0.00049 1.92440 A53 1.88467 -0.00002 0.00007 -0.00019 -0.00012 1.88455 A54 1.87212 -0.00005 -0.00029 -0.00028 -0.00056 1.87156 A55 1.87843 -0.00003 -0.00002 -0.00015 -0.00018 1.87825 A56 1.94063 0.00004 0.00012 0.00037 0.00049 1.94112 A57 1.96044 -0.00000 0.00002 -0.00015 -0.00012 1.96032 A58 1.92410 0.00003 0.00000 0.00023 0.00023 1.92433 A59 1.88446 -0.00002 0.00014 -0.00020 -0.00006 1.88440 A60 1.87854 -0.00003 -0.00004 -0.00007 -0.00011 1.87843 A61 1.87239 -0.00003 -0.00026 -0.00021 -0.00047 1.87193 D1 -0.96212 0.00001 -0.00006 0.00061 0.00055 -0.96157 D2 1.04153 0.00000 0.00024 0.00023 0.00046 1.04199 D3 3.06650 0.00000 0.00009 0.00020 0.00029 3.06679 D4 1.15526 0.00001 0.00020 0.00056 0.00076 1.15602 D5 -3.12428 -0.00000 0.00050 0.00018 0.00067 -3.12361 D6 -1.09931 -0.00000 0.00035 0.00015 0.00050 -1.09881 D7 -3.08449 0.00001 0.00043 0.00056 0.00099 -3.08350 D8 -1.08084 0.00001 0.00073 0.00017 0.00090 -1.07994 D9 0.94413 0.00001 0.00058 0.00014 0.00072 0.94485 D10 0.98066 0.00001 -0.00025 0.00005 -0.00020 0.98046 D11 3.11045 0.00001 -0.00033 0.00047 0.00014 3.11059 D12 -1.11666 -0.00000 -0.00005 -0.00015 -0.00020 -1.11686 D13 -1.14195 -0.00000 -0.00037 -0.00017 -0.00054 -1.14248 D14 0.98784 0.00000 -0.00045 0.00026 -0.00019 0.98765 D15 3.04392 -0.00001 -0.00017 -0.00036 -0.00054 3.04338 D16 3.12406 0.00001 -0.00068 0.00025 -0.00044 3.12362 D17 -1.02934 0.00001 -0.00076 0.00067 -0.00009 -1.02943 D18 1.02674 -0.00000 -0.00048 0.00005 -0.00043 1.02630 D19 0.96244 -0.00001 0.00036 -0.00044 -0.00008 0.96235 D20 -1.15173 -0.00000 0.00104 -0.00087 0.00016 -1.15157 D21 3.08551 -0.00002 0.00100 -0.00106 -0.00007 3.08544 D22 -1.04188 0.00001 0.00033 0.00008 0.00041 -1.04147 D23 3.12714 0.00002 0.00101 -0.00035 0.00066 3.12780 D24 1.08120 0.00000 0.00097 -0.00054 0.00043 1.08162 D25 -3.06560 0.00001 0.00052 -0.00018 0.00034 -3.06526 D26 1.10341 0.00001 0.00120 -0.00061 0.00059 1.10400 D27 -0.94253 0.00000 0.00116 -0.00080 0.00036 -0.94217 D28 1.10005 -0.00000 0.00478 -0.00011 0.00468 1.10472 D29 -3.06930 0.00001 0.00469 0.00009 0.00478 -3.06452 D30 -1.01357 0.00001 0.00473 0.00011 0.00484 -1.00873 D31 -1.10684 0.00000 0.00466 -0.00025 0.00441 -1.10243 D32 1.00700 0.00001 0.00456 -0.00005 0.00451 1.01151 D33 3.06273 0.00002 0.00461 -0.00003 0.00457 3.06730 D34 3.13911 -0.00001 0.00462 -0.00039 0.00424 -3.13984 D35 -1.03024 0.00000 0.00453 -0.00018 0.00434 -1.02590 D36 1.02549 0.00001 0.00457 -0.00017 0.00440 1.02989 D37 -0.98454 0.00000 -0.00029 -0.00008 -0.00037 -0.98491 D38 1.11452 -0.00000 -0.00007 -0.00028 -0.00035 1.11417 D39 -3.11907 0.00000 -0.00011 -0.00013 -0.00025 -3.11932 D40 1.13541 0.00001 -0.00091 0.00052 -0.00038 1.13502 D41 -3.04872 0.00001 -0.00069 0.00033 -0.00036 -3.04908 D42 -0.99913 0.00001 -0.00073 0.00047 -0.00026 -0.99939 D43 -3.12810 -0.00001 -0.00057 -0.00006 -0.00064 -3.12873 D44 -1.02904 -0.00001 -0.00035 -0.00026 -0.00061 -1.02965 D45 1.02055 -0.00001 -0.00039 -0.00011 -0.00051 1.02004 D46 0.96321 0.00001 -0.00007 0.00060 0.00053 0.96374 D47 -1.11733 -0.00000 0.00023 -0.00005 0.00018 -1.11715 D48 3.05662 0.00000 0.00030 -0.00003 0.00027 3.05689 D49 -1.15479 0.00001 -0.00013 0.00067 0.00054 -1.15425 D50 3.04786 -0.00000 0.00016 0.00002 0.00019 3.04804 D51 0.93862 0.00000 0.00024 0.00004 0.00028 0.93890 D52 3.09732 0.00000 -0.00030 0.00063 0.00033 3.09765 D53 1.01678 -0.00001 -0.00001 -0.00002 -0.00002 1.01676 D54 -1.09245 -0.00000 0.00006 0.00000 0.00007 -1.09238 D55 -0.95864 -0.00001 0.00023 -0.00063 -0.00040 -0.95904 D56 -3.10014 -0.00000 0.00008 -0.00065 -0.00057 -3.10071 D57 1.15894 -0.00002 0.00033 -0.00095 -0.00062 1.15832 D58 1.12424 -0.00000 0.00003 -0.00027 -0.00024 1.12399 D59 -1.01726 0.00000 -0.00012 -0.00029 -0.00041 -1.01768 D60 -3.04137 -0.00001 0.00013 -0.00060 -0.00047 -3.04184 D61 -3.10197 0.00001 -0.00033 0.00025 -0.00008 -3.10205 D62 1.03972 0.00001 -0.00047 0.00022 -0.00025 1.03947 D63 -0.98439 0.00000 -0.00023 -0.00008 -0.00031 -0.98469 D64 0.99784 -0.00002 -0.00072 -0.00042 -0.00114 0.99670 D65 3.12353 -0.00001 -0.00054 -0.00085 -0.00139 3.12214 D66 -1.10848 -0.00000 -0.00081 -0.00022 -0.00103 -1.10951 D67 1.05717 0.00000 0.00356 0.00057 0.00414 1.06131 D68 3.13841 0.00000 0.00346 0.00064 0.00410 -3.14068 D69 -1.06311 -0.00001 0.00336 0.00054 0.00391 -1.05920 D70 -1.06772 0.00000 0.00401 0.00001 0.00402 -1.06370 D71 1.01352 0.00000 0.00391 0.00008 0.00398 1.01750 D72 3.09519 -0.00000 0.00381 -0.00002 0.00379 3.09898 D73 -3.10222 0.00002 0.00360 0.00090 0.00450 -3.09771 D74 -1.02098 0.00002 0.00350 0.00096 0.00446 -1.01651 D75 1.06069 0.00001 0.00340 0.00087 0.00427 1.06496 D76 -1.17737 -0.00000 0.00101 -0.00006 0.00095 -1.17643 D77 0.93720 0.00000 0.00111 -0.00009 0.00102 0.93822 D78 3.01915 0.00001 0.00113 0.00013 0.00126 3.02041 D79 0.97611 0.00001 0.00092 0.00030 0.00122 0.97734 D80 3.09068 0.00001 0.00103 0.00027 0.00130 3.09198 D81 -1.11055 0.00002 0.00104 0.00049 0.00154 -1.10902 D82 3.02508 -0.00002 0.00114 -0.00062 0.00052 3.02560 D83 -1.14353 -0.00002 0.00125 -0.00065 0.00060 -1.14293 D84 0.93841 -0.00001 0.00126 -0.00042 0.00084 0.93925 D85 -0.94283 0.00001 0.00355 0.00021 0.00376 -0.93907 D86 1.17123 0.00002 0.00384 0.00011 0.00395 1.17518 D87 -3.02483 -0.00000 0.00353 -0.00009 0.00344 -3.02140 D88 -3.09589 0.00000 0.00343 0.00006 0.00350 -3.09239 D89 -0.98183 0.00001 0.00372 -0.00004 0.00368 -0.97815 D90 1.10529 -0.00001 0.00341 -0.00024 0.00317 1.10846 D91 1.13861 0.00001 0.00313 0.00076 0.00389 1.14251 D92 -3.03051 0.00001 0.00342 0.00067 0.00408 -3.02643 D93 -0.94339 -0.00000 0.00310 0.00046 0.00357 -0.93982 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.015773 0.001800 NO RMS Displacement 0.003436 0.001200 NO Predicted change in Energy=-4.590880D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012494 0.012486 0.014488 2 6 0 0.008975 -0.011847 1.556062 3 6 0 1.474292 -0.036700 2.035129 4 6 0 2.286974 1.130834 1.458620 5 6 0 2.243328 1.150248 -0.067133 6 6 0 0.805118 1.175812 -0.561325 7 1 0 0.796155 1.147264 -1.654020 8 1 0 0.359630 2.132138 -0.265775 9 1 0 2.729377 0.238875 -0.447754 10 8 0 2.904410 2.297030 -0.613527 11 1 0 3.814707 2.309259 -0.297560 12 1 0 1.888799 2.083556 1.824980 13 1 0 3.326224 1.067244 1.802047 14 1 0 1.943350 -0.980642 1.735361 15 1 0 1.527317 0.002902 3.124294 16 1 0 -0.416947 0.944307 1.893063 17 6 0 -0.897085 -1.117708 2.197308 18 6 0 -0.439459 -2.541117 1.828772 19 1 0 0.575631 -2.746498 2.175511 20 1 0 -1.097723 -3.279362 2.294951 21 1 0 -0.469796 -2.713574 0.750826 22 6 0 -0.883781 -0.977271 3.732691 23 1 0 0.092181 -1.209663 4.161861 24 1 0 -1.154859 0.037145 4.039934 25 1 0 -1.606708 -1.663276 4.181826 26 6 0 -2.354654 -0.931821 1.730411 27 1 0 -2.706964 0.084973 1.927601 28 1 0 -2.476643 -1.129498 0.664335 29 1 0 -3.014136 -1.620222 2.265356 30 1 0 0.387246 -0.931412 -0.373036 31 1 0 -1.035755 0.089665 -0.356243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541916 0.000000 3 C 2.509171 1.541842 0.000000 4 C 2.936626 2.550391 1.534910 0.000000 5 C 2.527825 2.996259 2.533726 1.526501 0.000000 6 C 1.534072 2.554938 2.942712 2.505613 1.520962 7 H 2.173833 3.502545 3.933377 3.451281 2.147680 8 H 2.170242 2.835265 3.352684 2.773230 2.133515 9 H 2.789763 3.388028 2.795691 2.150715 1.100780 10 O 3.757908 4.292037 3.808794 2.456631 1.432021 11 H 4.474372 4.827737 4.052468 2.608988 1.966121 12 H 3.343969 2.827856 2.170591 1.095647 2.139357 13 H 3.931274 3.497011 2.168564 1.096370 2.161802 14 H 2.788016 2.170834 1.095857 2.157080 2.807074 15 H 3.470158 2.182872 1.091174 2.150297 3.466163 16 H 2.135631 1.099640 2.135262 2.744945 3.310868 17 C 2.612382 1.566865 2.611189 3.967345 4.487038 18 C 3.161458 2.583152 3.158660 4.588428 4.941456 19 H 3.553576 2.860617 2.858374 4.298411 4.795342 20 H 4.149035 3.528086 4.147002 5.621873 6.030217 21 H 2.860545 2.859537 3.548882 4.783328 4.791578 22 C 3.945097 2.542984 3.053997 4.434996 5.361326 23 H 4.324963 2.869124 2.794470 4.195540 5.299152 24 H 4.184474 2.743452 3.307133 4.439093 5.445611 25 H 4.766172 3.497468 4.092263 5.512137 6.386889 26 C 3.053165 2.542339 3.943972 5.086563 5.357948 27 H 3.305364 2.742944 4.184408 5.123786 5.442350 28 H 2.792572 2.867511 4.322403 5.332170 5.292487 29 H 4.091699 3.497023 4.765137 6.026682 6.384117 30 H 1.095860 2.170279 2.789522 3.349148 2.805696 31 H 1.091083 2.181439 3.469144 3.926613 3.458440 6 7 8 9 10 6 C 0.000000 7 H 1.093104 0.000000 8 H 1.095614 1.757201 0.000000 9 H 2.143250 2.453079 3.038629 0.000000 10 O 2.380521 2.617122 2.573719 2.072225 0.000000 11 H 3.226747 3.507403 3.459760 2.342432 0.963652 12 H 2.773593 3.764831 2.590748 3.045446 2.650162 13 H 3.457353 4.283930 3.769691 2.470633 2.743228 14 H 3.349721 4.163165 4.025186 2.621270 4.145364 15 H 3.934600 4.967539 4.170097 3.776263 4.596816 16 H 2.751556 3.754278 2.583525 3.984522 4.375417 17 C 3.970867 4.778062 4.267038 4.689125 5.832031 18 C 4.590980 5.221181 5.183145 4.790872 6.368199 19 H 4.788262 5.465832 5.459637 4.520243 6.216038 20 H 5.623850 6.227050 6.161617 5.877680 7.454694 21 H 4.298194 4.721438 5.020194 4.515336 6.192970 22 C 5.091829 6.029302 5.215576 5.657742 6.630313 23 H 5.339219 6.314678 5.553659 5.504691 6.558191 24 H 5.129295 6.120452 5.022132 5.938631 6.575671 25 H 6.031153 6.908688 6.168696 6.622146 7.683073 26 C 4.436026 5.069966 4.554112 5.653521 6.601308 27 H 4.440654 5.121359 4.290197 5.934628 6.545079 28 H 4.193644 4.611899 4.421292 5.496529 6.506132 29 H 5.513133 6.126892 5.645275 6.618547 7.659114 30 H 2.156493 2.475685 3.065552 2.619300 4.100828 31 H 2.147228 2.481659 2.475274 3.769199 4.523666 11 12 13 14 15 11 H 0.000000 12 H 2.874933 0.000000 13 H 2.487884 1.760570 0.000000 14 H 4.296299 3.065993 2.471967 0.000000 15 H 4.718105 2.479518 2.473303 1.752020 0.000000 16 H 4.956694 2.572740 3.746295 3.049803 2.486430 17 C 6.337937 4.260031 4.771434 2.881016 2.827153 18 C 6.793038 5.177683 5.215491 2.849840 3.466787 19 H 6.493718 5.017639 4.716976 2.276541 3.060244 20 H 7.879452 6.156385 6.221515 3.852971 4.283912 21 H 6.684678 5.452452 5.459800 3.129799 4.123233 22 C 7.008565 4.549200 5.062763 3.461503 2.672878 23 H 6.791645 4.419744 4.605655 3.060585 2.146270 24 H 6.976599 4.284585 5.113643 3.993225 2.834367 25 H 8.076983 5.640216 6.119877 4.365099 3.703597 26 C 7.257979 5.206566 6.022770 4.298284 4.229221 27 H 7.240924 5.012575 6.113917 4.774717 4.400903 28 H 7.234042 5.543275 6.308195 4.550341 4.833779 29 H 8.285074 6.160412 6.901977 5.026592 4.898684 30 H 4.717534 4.021936 4.166918 2.620921 3.795263 31 H 5.334512 4.157686 4.963944 3.794132 4.323309 16 17 18 19 20 16 H 0.000000 17 C 2.138925 0.000000 18 C 3.486090 1.539914 0.000000 19 H 3.832366 2.195979 1.092161 0.000000 20 H 4.297016 2.173140 1.093453 1.760206 0.000000 21 H 3.832439 2.195830 1.092076 1.767408 1.760321 22 C 2.700856 1.541850 2.503586 2.772157 2.722588 23 H 3.169581 2.201494 2.738378 2.557571 3.030656 24 H 2.444691 2.189841 3.471091 3.770853 3.747992 25 H 3.667895 2.177044 2.769465 3.156148 2.535960 26 C 2.702039 1.541770 2.503494 3.475304 2.722045 27 H 2.446186 2.189714 3.470980 4.342133 3.747446 28 H 3.170613 2.201170 2.738377 3.770242 3.030222 29 H 3.668896 2.176938 2.769047 3.763376 2.535007 30 H 3.049632 2.879388 2.850009 3.134505 3.851773 31 H 2.484495 2.828003 3.471437 4.129184 4.287541 21 22 23 24 25 21 H 0.000000 22 C 3.475290 0.000000 23 H 3.769977 1.091190 0.000000 24 H 4.342119 1.094039 1.767627 0.000000 25 H 3.763967 1.093137 1.758518 1.765144 0.000000 26 C 2.772529 2.484886 3.460657 2.777103 2.665312 27 H 3.771151 2.776816 3.808309 2.621692 3.057526 28 H 2.558166 3.460519 4.340274 3.808260 3.662574 29 H 3.156404 2.665496 3.662581 3.058252 2.378143 30 H 2.274574 4.298209 4.552997 4.773939 5.025758 31 H 3.066604 4.228573 4.834642 4.398104 4.898250 26 27 28 29 30 26 C 0.000000 27 H 1.094018 0.000000 28 H 1.091089 1.767436 0.000000 29 H 1.093152 1.765254 1.758686 0.000000 30 H 3.455792 3.987494 3.052415 4.359469 0.000000 31 H 2.671526 2.830001 2.145715 3.702767 1.751517 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 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 0.277727 -1.254976 0.201551 2 6 0 -0.458594 -0.000805 -0.310690 3 6 0 0.280607 1.254185 0.195136 4 6 0 1.763607 1.245868 -0.200579 5 6 0 2.474707 -0.008607 0.300255 6 6 0 1.761312 -1.259716 -0.188745 7 1 0 2.261430 -2.143963 0.214822 8 1 0 1.864141 -1.307330 -1.278483 9 1 0 2.465247 -0.006428 1.400993 10 8 0 3.829905 -0.082105 -0.156601 11 1 0 4.296045 0.711689 0.128407 12 1 0 1.862259 1.283387 -1.291130 13 1 0 2.260037 2.139919 0.194713 14 1 0 0.202623 1.312102 1.286679 15 1 0 -0.182014 2.161468 -0.196630 16 1 0 -0.362561 -0.003447 -1.406126 17 6 0 -2.000135 0.002878 -0.030150 18 6 0 -2.325026 0.009382 1.475087 19 1 0 -1.926847 0.894944 1.975136 20 1 0 -3.408132 0.010846 1.625151 21 1 0 -1.927959 -0.872449 1.982377 22 6 0 -2.645457 1.243541 -0.679470 23 1 0 -2.328242 2.172862 -0.203620 24 1 0 -2.398330 1.307452 -1.743315 25 1 0 -3.734116 1.191779 -0.595261 26 6 0 -2.648566 -1.241322 -0.669335 27 1 0 -2.401939 -1.314216 -1.732696 28 1 0 -2.332928 -2.167375 -0.186350 29 1 0 -3.737072 -1.186340 -0.585008 30 1 0 0.195249 -1.308801 1.292977 31 1 0 -0.187221 -2.161830 -0.188195 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2386373 0.5949215 0.5401035 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 622 primitive gaussians, 439 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 686.9434095631 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 417 RedAO= T EigKep= 4.13D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/672882/Gau-19863.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.001093 0.000013 -0.000029 Ang= 0.13 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) = -468.489478487 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0047 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 -0.000021612 -0.000029829 -0.000003789 2 6 -0.000027388 -0.000001614 0.000025438 3 6 -0.000000712 -0.000013053 0.000004438 4 6 -0.000003991 -0.000014447 0.000019909 5 6 0.000004589 0.000070926 -0.000036949 6 6 0.000037300 0.000004426 0.000005547 7 1 -0.000006087 -0.000007265 0.000001356 8 1 -0.000000991 0.000004962 0.000001944 9 1 -0.000010406 -0.000001911 0.000001453 10 8 -0.000017167 -0.000041065 -0.000012392 11 1 0.000026100 0.000017110 0.000012674 12 1 0.000000074 0.000006093 -0.000006343 13 1 -0.000004966 -0.000006082 -0.000001675 14 1 -0.000007068 -0.000006739 -0.000000955 15 1 -0.000011114 -0.000015254 0.000031632 16 1 0.000005010 -0.000001596 0.000002750 17 6 -0.000003493 0.000002722 0.000002786 18 6 0.000007078 -0.000002814 -0.000000060 19 1 0.000013949 -0.000002920 -0.000000977 20 1 -0.000004893 -0.000001061 0.000003580 21 1 0.000004507 0.000002544 -0.000009112 22 6 0.000025198 0.000012037 -0.000003046 23 1 0.000025224 0.000014694 0.000004039 24 1 -0.000003874 0.000004843 0.000001879 25 1 0.000000076 -0.000005882 -0.000006432 26 6 -0.000009891 0.000009723 -0.000017518 27 1 -0.000009415 0.000006613 -0.000003135 28 1 0.000000228 0.000009973 -0.000017533 29 1 0.000009248 0.000000664 0.000005558 30 1 -0.000001944 -0.000010207 -0.000007436 31 1 -0.000013570 -0.000005590 0.000002369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070926 RMS 0.000014788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082992 RMS 0.000011973 Search for a local minimum. Step number 7 out of a maximum of 186 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 6 7 DE= -5.12D-07 DEPred=-4.59D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 2.21D-02 DXMaxT set to 5.27D-01 ITU= 0 1 0 1 1 1 0 Eigenvalues --- 0.00096 0.00230 0.00293 0.00365 0.00468 Eigenvalues --- 0.00479 0.00584 0.01498 0.01774 0.01855 Eigenvalues --- 0.03418 0.03650 0.03838 0.04365 0.04590 Eigenvalues --- 0.04704 0.04739 0.04818 0.04907 0.05012 Eigenvalues --- 0.05255 0.05278 0.05337 0.05397 0.05444 Eigenvalues --- 0.05497 0.05503 0.05598 0.05837 0.06048 Eigenvalues --- 0.06389 0.07778 0.07948 0.08171 0.08258 Eigenvalues --- 0.08334 0.08782 0.09243 0.12190 0.13293 Eigenvalues --- 0.14435 0.14861 0.14931 0.15903 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16021 Eigenvalues --- 0.16034 0.16293 0.16873 0.17437 0.20620 Eigenvalues --- 0.21837 0.25540 0.27000 0.27440 0.27566 Eigenvalues --- 0.28118 0.28216 0.28458 0.28870 0.28977 Eigenvalues --- 0.29664 0.31742 0.31859 0.31888 0.31951 Eigenvalues --- 0.31968 0.32032 0.32134 0.32144 0.32173 Eigenvalues --- 0.32182 0.32198 0.32216 0.32237 0.32266 Eigenvalues --- 0.32281 0.32300 0.32655 0.32870 0.33283 Eigenvalues --- 0.43694 0.59542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-2.83336305D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83749 0.55021 -0.22086 -0.16128 0.00535 RFO-DIIS coefs: -0.01089 Iteration 1 RMS(Cart)= 0.00100217 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91380 0.00000 -0.00004 0.00003 -0.00001 2.91379 R2 2.89898 0.00003 -0.00013 0.00022 0.00009 2.89907 R3 2.07088 0.00001 0.00003 -0.00000 0.00003 2.07091 R4 2.06185 0.00001 0.00008 -0.00006 0.00002 2.06187 R5 2.91366 -0.00002 -0.00008 0.00003 -0.00005 2.91361 R6 2.07802 -0.00000 0.00002 -0.00002 0.00000 2.07802 R7 2.96095 -0.00008 -0.00000 -0.00019 -0.00019 2.96075 R8 2.90056 0.00001 -0.00000 0.00004 0.00004 2.90060 R9 2.07087 0.00000 0.00004 -0.00003 0.00000 2.07087 R10 2.06202 0.00003 0.00012 -0.00007 0.00005 2.06207 R11 2.88467 0.00003 -0.00007 0.00011 0.00004 2.88471 R12 2.07047 0.00000 0.00005 -0.00005 0.00000 2.07048 R13 2.07184 -0.00001 0.00006 -0.00006 -0.00001 2.07183 R14 2.87420 -0.00000 0.00004 -0.00006 -0.00001 2.87419 R15 2.08017 -0.00000 0.00004 -0.00005 -0.00001 2.08016 R16 2.70613 -0.00001 0.00017 -0.00013 0.00004 2.70617 R17 2.06567 -0.00000 0.00007 -0.00007 -0.00000 2.06567 R18 2.07041 0.00001 0.00005 -0.00004 0.00001 2.07042 R19 1.82104 0.00003 -0.00007 0.00009 0.00002 1.82106 R20 2.91002 0.00001 -0.00001 0.00001 0.00001 2.91002 R21 2.91367 -0.00000 0.00008 -0.00010 -0.00002 2.91366 R22 2.91352 0.00002 0.00011 -0.00008 0.00003 2.91355 R23 2.06388 0.00001 0.00003 -0.00001 0.00002 2.06391 R24 2.06633 0.00001 0.00004 -0.00003 0.00002 2.06634 R25 2.06372 0.00001 0.00004 -0.00001 0.00003 2.06375 R26 2.06205 0.00002 0.00007 -0.00004 0.00004 2.06209 R27 2.06743 0.00001 0.00005 -0.00004 0.00001 2.06744 R28 2.06573 0.00000 0.00002 -0.00001 0.00001 2.06574 R29 2.06739 0.00001 0.00005 -0.00003 0.00002 2.06741 R30 2.06186 0.00002 0.00007 -0.00003 0.00004 2.06190 R31 2.06576 -0.00000 0.00002 -0.00003 -0.00000 2.06576 A1 1.96039 -0.00002 -0.00008 0.00003 -0.00005 1.96034 A2 1.91227 0.00001 0.00000 0.00006 0.00006 1.91233 A3 1.93251 -0.00000 0.00002 -0.00008 -0.00007 1.93245 A4 1.90289 0.00000 0.00006 -0.00001 0.00005 1.90294 A5 1.89511 0.00002 -0.00007 0.00009 0.00002 1.89513 A6 1.85758 -0.00001 0.00007 -0.00009 -0.00002 1.85756 A7 1.90089 0.00002 0.00016 -0.00012 0.00004 1.90092 A8 1.86218 -0.00000 -0.00003 0.00008 0.00005 1.86223 A9 1.99572 0.00000 0.00011 -0.00014 -0.00003 1.99569 A10 1.86178 0.00000 0.00007 0.00003 0.00010 1.86188 A11 1.99438 -0.00004 -0.00017 -0.00004 -0.00021 1.99416 A12 1.83826 0.00001 -0.00014 0.00024 0.00009 1.83835 A13 1.95436 -0.00002 -0.00008 0.00007 -0.00002 1.95434 A14 1.91312 -0.00000 -0.00005 -0.00003 -0.00008 1.91304 A15 1.93450 -0.00000 0.00003 -0.00003 -0.00000 1.93449 A16 1.90269 0.00001 -0.00008 0.00006 -0.00002 1.90267 A17 1.89818 0.00002 0.00015 -0.00002 0.00014 1.89832 A18 1.85824 -0.00000 0.00004 -0.00005 -0.00002 1.85823 A19 1.94975 0.00001 -0.00015 0.00010 -0.00005 1.94970 A20 1.92135 0.00000 -0.00004 0.00011 0.00006 1.92141 A21 1.91783 -0.00001 -0.00001 -0.00003 -0.00004 1.91779 A22 1.88890 -0.00001 0.00014 -0.00014 0.00000 1.88890 A23 1.91870 0.00000 0.00006 -0.00006 0.00000 1.91870 A24 1.86521 0.00000 0.00001 0.00002 0.00003 1.86524 A25 1.93052 -0.00001 0.00007 -0.00005 0.00001 1.93053 A26 1.89911 -0.00000 0.00013 -0.00021 -0.00008 1.89904 A27 1.95881 0.00001 -0.00002 0.00011 0.00009 1.95890 A28 1.89557 -0.00000 0.00013 -0.00017 -0.00005 1.89552 A29 1.87454 0.00001 -0.00021 0.00028 0.00007 1.87461 A30 1.90419 -0.00000 -0.00009 0.00004 -0.00005 1.90414 A31 1.94902 0.00001 0.00002 0.00010 0.00012 1.94914 A32 1.92947 -0.00001 0.00005 -0.00012 -0.00006 1.92941 A33 1.92192 -0.00000 0.00001 -0.00004 -0.00003 1.92189 A34 1.90934 0.00000 -0.00006 0.00008 0.00002 1.90936 A35 1.88758 -0.00001 -0.00004 0.00000 -0.00004 1.88754 A36 1.86410 0.00000 0.00002 -0.00003 -0.00001 1.86409 A37 1.89773 0.00002 -0.00020 0.00027 0.00007 1.89780 A38 1.96340 -0.00000 -0.00002 -0.00009 -0.00010 1.96330 A39 1.91587 -0.00002 -0.00032 0.00014 -0.00019 1.91568 A40 1.91522 -0.00000 -0.00004 0.00005 0.00002 1.91524 A41 1.89647 0.00001 0.00005 0.00001 0.00006 1.89653 A42 1.89644 -0.00000 0.00007 -0.00002 0.00004 1.89648 A43 1.87417 0.00002 0.00028 -0.00010 0.00019 1.87435 A44 1.95417 0.00000 -0.00005 0.00009 0.00004 1.95421 A45 1.92105 -0.00000 -0.00003 0.00004 0.00002 1.92107 A46 1.95405 -0.00000 0.00001 -0.00003 -0.00002 1.95402 A47 1.87256 0.00000 0.00000 -0.00000 0.00000 1.87257 A48 1.88546 -0.00000 0.00007 -0.00011 -0.00004 1.88542 A49 1.87285 0.00000 -0.00000 0.00001 0.00000 1.87285 A50 1.96057 -0.00000 0.00002 -0.00000 0.00001 1.96058 A51 1.94118 0.00000 -0.00007 0.00005 -0.00002 1.94116 A52 1.92440 -0.00001 0.00005 -0.00002 0.00002 1.92442 A53 1.88455 -0.00000 0.00000 -0.00004 -0.00004 1.88451 A54 1.87156 0.00001 -0.00001 0.00002 0.00002 1.87157 A55 1.87825 0.00000 0.00001 -0.00000 0.00001 1.87826 A56 1.94112 0.00001 -0.00000 0.00010 0.00010 1.94122 A57 1.96032 0.00000 0.00000 -0.00004 -0.00003 1.96029 A58 1.92433 -0.00002 -0.00001 -0.00004 -0.00005 1.92428 A59 1.88440 -0.00001 0.00003 -0.00007 -0.00004 1.88436 A60 1.87843 0.00000 -0.00001 -0.00000 -0.00001 1.87842 A61 1.87193 0.00001 -0.00002 0.00004 0.00003 1.87195 D1 -0.96157 -0.00001 0.00008 -0.00002 0.00006 -0.96151 D2 1.04199 0.00001 0.00022 -0.00000 0.00021 1.04221 D3 3.06679 0.00002 0.00008 0.00026 0.00034 3.06713 D4 1.15602 -0.00001 0.00011 0.00003 0.00013 1.15615 D5 -3.12361 0.00000 0.00025 0.00004 0.00029 -3.12332 D6 -1.09881 0.00002 0.00011 0.00031 0.00042 -1.09840 D7 -3.08350 -0.00001 0.00021 -0.00009 0.00011 -3.08339 D8 -1.07994 -0.00000 0.00035 -0.00008 0.00027 -1.07967 D9 0.94485 0.00001 0.00021 0.00018 0.00040 0.94525 D10 0.98046 -0.00000 -0.00020 0.00001 -0.00019 0.98027 D11 3.11059 0.00000 -0.00023 0.00010 -0.00013 3.11047 D12 -1.11686 -0.00000 -0.00017 -0.00003 -0.00020 -1.11705 D13 -1.14248 -0.00000 -0.00020 -0.00008 -0.00028 -1.14276 D14 0.98765 0.00000 -0.00022 0.00002 -0.00021 0.98744 D15 3.04338 -0.00000 -0.00017 -0.00011 -0.00028 3.04310 D16 3.12362 -0.00000 -0.00028 -0.00001 -0.00030 3.12333 D17 -1.02943 -0.00000 -0.00031 0.00008 -0.00023 -1.02966 D18 1.02630 -0.00000 -0.00025 -0.00005 -0.00030 1.02600 D19 0.96235 0.00001 0.00012 0.00005 0.00016 0.96252 D20 -1.15157 0.00001 0.00030 -0.00005 0.00025 -1.15132 D21 3.08544 0.00001 0.00027 0.00005 0.00032 3.08577 D22 -1.04147 -0.00000 0.00004 -0.00000 0.00004 -1.04143 D23 3.12780 -0.00001 0.00023 -0.00010 0.00013 3.12793 D24 1.08162 0.00000 0.00020 0.00000 0.00020 1.08182 D25 -3.06526 0.00000 0.00027 -0.00029 -0.00002 -3.06528 D26 1.10400 -0.00000 0.00045 -0.00038 0.00007 1.10408 D27 -0.94217 0.00001 0.00042 -0.00028 0.00014 -0.94203 D28 1.10472 0.00000 0.00137 -0.00021 0.00116 1.10589 D29 -3.06452 -0.00001 0.00120 -0.00016 0.00104 -3.06348 D30 -1.00873 0.00000 0.00133 -0.00016 0.00116 -1.00756 D31 -1.10243 -0.00000 0.00120 0.00013 0.00133 -1.10110 D32 1.01151 -0.00001 0.00103 0.00018 0.00121 1.01272 D33 3.06730 0.00000 0.00115 0.00017 0.00133 3.06863 D34 -3.13984 0.00001 0.00130 -0.00004 0.00126 -3.13858 D35 -1.02590 -0.00000 0.00112 0.00002 0.00114 -1.02476 D36 1.02989 0.00001 0.00125 0.00001 0.00127 1.03115 D37 -0.98491 0.00001 -0.00013 0.00000 -0.00013 -0.98504 D38 1.11417 0.00000 -0.00008 -0.00004 -0.00012 1.11405 D39 -3.11932 0.00000 -0.00010 0.00003 -0.00007 -3.11939 D40 1.13502 -0.00000 -0.00030 0.00005 -0.00025 1.13477 D41 -3.04908 -0.00001 -0.00025 0.00001 -0.00024 -3.04932 D42 -0.99939 -0.00000 -0.00027 0.00008 -0.00019 -0.99958 D43 -3.12873 0.00001 -0.00021 0.00001 -0.00021 -3.12894 D44 -1.02965 0.00000 -0.00017 -0.00003 -0.00020 -1.02985 D45 1.02004 0.00001 -0.00019 0.00004 -0.00015 1.01990 D46 0.96374 -0.00001 0.00016 -0.00020 -0.00004 0.96370 D47 -1.11715 0.00001 -0.00012 0.00017 0.00006 -1.11710 D48 3.05689 0.00001 -0.00008 0.00020 0.00012 3.05701 D49 -1.15425 -0.00001 0.00022 -0.00030 -0.00009 -1.15434 D50 3.04804 0.00000 -0.00006 0.00007 0.00001 3.04806 D51 0.93890 0.00000 -0.00002 0.00009 0.00007 0.93898 D52 3.09765 -0.00001 0.00009 -0.00022 -0.00012 3.09752 D53 1.01676 0.00000 -0.00018 0.00016 -0.00003 1.01673 D54 -1.09238 0.00000 -0.00014 0.00018 0.00004 -1.09235 D55 -0.95904 0.00001 -0.00006 0.00021 0.00014 -0.95890 D56 -3.10071 0.00001 -0.00010 0.00023 0.00013 -3.10058 D57 1.15832 0.00001 -0.00007 0.00022 0.00015 1.15847 D58 1.12399 -0.00001 0.00021 -0.00019 0.00003 1.12402 D59 -1.01768 -0.00000 0.00017 -0.00016 0.00001 -1.01767 D60 -3.04184 -0.00000 0.00021 -0.00018 0.00003 -3.04180 D61 -3.10205 -0.00001 0.00006 -0.00008 -0.00002 -3.10207 D62 1.03947 -0.00000 0.00002 -0.00005 -0.00003 1.03943 D63 -0.98469 -0.00000 0.00005 -0.00007 -0.00001 -0.98471 D64 0.99670 -0.00001 -0.00012 -0.00051 -0.00063 0.99608 D65 3.12214 -0.00001 -0.00019 -0.00032 -0.00051 3.12163 D66 -1.10951 -0.00001 -0.00021 -0.00034 -0.00055 -1.11006 D67 1.06131 -0.00001 0.00083 -0.00010 0.00073 1.06204 D68 -3.14068 -0.00001 0.00078 -0.00001 0.00077 -3.13991 D69 -1.05920 -0.00001 0.00077 0.00000 0.00077 -1.05843 D70 -1.06370 0.00002 0.00122 -0.00022 0.00100 -1.06270 D71 1.01750 0.00002 0.00117 -0.00014 0.00103 1.01853 D72 3.09898 0.00002 0.00115 -0.00012 0.00103 3.10001 D73 -3.09771 -0.00001 0.00082 -0.00010 0.00072 -3.09700 D74 -1.01651 -0.00001 0.00077 -0.00002 0.00076 -1.01576 D75 1.06496 -0.00001 0.00075 0.00000 0.00075 1.06572 D76 -1.17643 0.00001 0.00185 0.00013 0.00198 -1.17445 D77 0.93822 0.00001 0.00181 0.00011 0.00192 0.94015 D78 3.02041 0.00001 0.00181 0.00012 0.00194 3.02234 D79 0.97734 -0.00000 0.00165 0.00012 0.00177 0.97911 D80 3.09198 -0.00001 0.00162 0.00010 0.00172 3.09370 D81 -1.10902 -0.00001 0.00162 0.00011 0.00173 -1.10729 D82 3.02560 0.00001 0.00191 0.00005 0.00195 3.02756 D83 -1.14293 0.00001 0.00187 0.00003 0.00190 -1.14104 D84 0.93925 0.00001 0.00188 0.00004 0.00191 0.94116 D85 -0.93907 0.00000 0.00016 -0.00000 0.00016 -0.93890 D86 1.17518 0.00000 0.00020 -0.00004 0.00016 1.17534 D87 -3.02140 0.00000 0.00018 -0.00004 0.00014 -3.02126 D88 -3.09239 0.00001 0.00017 0.00008 0.00025 -3.09214 D89 -0.97815 0.00000 0.00021 0.00004 0.00025 -0.97790 D90 1.10846 0.00001 0.00018 0.00005 0.00023 1.10869 D91 1.14251 -0.00001 -0.00008 0.00014 0.00005 1.14256 D92 -3.02643 -0.00002 -0.00004 0.00009 0.00005 -3.02638 D93 -0.93982 -0.00001 -0.00007 0.00010 0.00003 -0.93979 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.005749 0.001800 NO RMS Displacement 0.001002 0.001200 YES Predicted change in Energy=-1.345653D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013179 0.013138 0.014681 2 6 0 0.008884 -0.011719 1.556235 3 6 0 1.474333 -0.037395 2.034764 4 6 0 2.287271 1.130119 1.458519 5 6 0 2.243181 1.150119 -0.067237 6 6 0 0.804844 1.176298 -0.561011 7 1 0 0.795535 1.148034 -1.653709 8 1 0 0.359808 2.132727 -0.265087 9 1 0 2.728769 0.238676 -0.448259 10 8 0 2.904609 2.296779 -0.613523 11 1 0 3.814879 2.308863 -0.297440 12 1 0 1.889571 2.082857 1.825355 13 1 0 3.326591 1.065962 1.801618 14 1 0 1.942863 -0.981365 1.734254 15 1 0 1.527749 0.001491 3.123962 16 1 0 -0.416617 0.944435 1.893774 17 6 0 -0.897067 -1.117586 2.197371 18 6 0 -0.438721 -2.540914 1.829398 19 1 0 0.576028 -2.746109 2.177279 20 1 0 -1.097375 -3.279301 2.294820 21 1 0 -0.467778 -2.713377 0.751402 22 6 0 -0.884181 -0.976551 3.732695 23 1 0 0.092276 -1.206621 4.162039 24 1 0 -1.157477 0.037401 4.039523 25 1 0 -1.605646 -1.663955 4.182057 26 6 0 -2.354503 -0.932310 1.729764 27 1 0 -2.707274 0.084464 1.926288 28 1 0 -2.475956 -1.130527 0.663704 29 1 0 -3.013980 -1.620675 2.264762 30 1 0 0.385850 -0.930856 -0.373387 31 1 0 -1.036577 0.091022 -0.355558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541913 0.000000 3 C 2.509179 1.541814 0.000000 4 C 2.936731 2.550371 1.534931 0.000000 5 C 2.527963 2.996267 2.533718 1.526524 0.000000 6 C 1.534120 2.554930 2.942671 2.505639 1.520957 7 H 2.173829 3.502512 3.933299 3.451314 2.147691 8 H 2.170264 2.835315 3.352747 2.773294 2.133485 9 H 2.789885 3.387989 2.795573 2.150673 1.100773 10 O 3.758077 4.292114 3.808869 2.456738 1.432042 11 H 4.474572 4.827713 4.052438 2.608911 1.966193 12 H 3.344060 2.827837 2.170655 1.095648 2.139380 13 H 3.931367 3.496969 2.168551 1.096366 2.161823 14 H 2.787842 2.170755 1.095859 2.157084 2.806917 15 H 3.470191 2.182864 1.091200 2.150435 3.466257 16 H 2.135666 1.099643 2.135313 2.744984 3.310951 17 C 2.612266 1.566762 2.610899 3.967126 4.486880 18 C 3.161877 2.582981 3.157461 4.587490 4.941007 19 H 3.554918 2.860810 2.857340 4.297687 4.795607 20 H 4.149057 3.527947 4.146235 5.621229 6.029792 21 H 2.860648 2.859006 3.546786 4.781503 4.790206 22 C 3.944839 2.542723 3.054107 4.434867 5.361213 23 H 4.324293 2.867918 2.793290 4.193730 5.297867 24 H 4.184419 2.743998 3.309241 4.440935 5.446842 25 H 4.766090 3.497360 4.091801 5.511743 6.386625 26 C 3.052406 2.542282 3.943841 5.086576 5.357651 27 H 3.304160 2.742937 4.184788 5.124225 5.442129 28 H 2.791858 2.867537 4.321981 5.332033 5.292057 29 H 4.091090 3.496921 4.764937 6.026621 6.383828 30 H 1.095876 2.170335 2.789670 3.349463 2.806041 31 H 1.091094 2.181398 3.469120 3.926648 3.458558 6 7 8 9 10 6 C 0.000000 7 H 1.093104 0.000000 8 H 1.095620 1.757199 0.000000 9 H 2.143206 2.453046 3.038578 0.000000 10 O 2.380598 2.617212 2.573778 2.072202 0.000000 11 H 3.226838 3.507624 3.459709 2.342660 0.963663 12 H 2.773666 3.764930 2.590870 3.045420 2.650319 13 H 3.457368 4.283955 3.769756 2.470575 2.743335 14 H 3.349453 4.162811 4.025046 2.620975 4.145267 15 H 3.934690 4.967579 4.170361 3.776171 4.597052 16 H 2.751672 3.754384 2.583710 3.984554 4.375605 17 C 3.970778 4.777945 4.267080 4.688869 5.831960 18 C 4.591097 5.221471 5.183381 4.790286 6.367809 19 H 4.789141 5.467084 5.460306 4.520696 6.216236 20 H 5.623751 6.226981 6.161701 5.877076 7.454328 21 H 4.297856 4.721336 5.020246 4.513504 6.191743 22 C 5.091510 6.028984 5.215110 5.657788 6.630176 23 H 5.337907 6.313628 5.551780 5.504074 6.556601 24 H 5.129590 6.120510 5.022172 5.940000 6.576942 25 H 6.031102 6.908626 6.168865 6.621706 7.682929 26 C 4.435691 5.069365 4.554269 5.652844 6.601233 27 H 4.440014 5.120276 4.290046 5.934039 6.545090 28 H 4.193449 4.611387 4.421881 5.495483 6.506013 29 H 5.512846 6.126383 5.645406 6.617918 7.659025 30 H 2.156584 2.475652 3.065607 2.619672 4.101151 31 H 2.147293 2.481754 2.475204 3.769380 4.523810 11 12 13 14 15 11 H 0.000000 12 H 2.874743 0.000000 13 H 2.487824 1.760587 0.000000 14 H 4.296257 3.066039 2.472001 0.000000 15 H 4.718147 2.479794 2.473363 1.752032 0.000000 16 H 4.956676 2.572779 3.746315 3.049803 2.486578 17 C 6.337749 4.259881 4.771142 2.880666 2.826772 18 C 6.792414 5.176893 5.214202 2.848365 3.465072 19 H 6.493622 5.016788 4.715783 2.275705 3.057988 20 H 7.878936 6.155890 6.220614 3.851985 4.282797 21 H 6.683121 5.451085 5.457435 3.126827 4.120883 22 C 7.008359 4.548805 5.062758 3.462076 2.672926 23 H 6.789944 4.417129 4.604022 3.060972 2.144230 24 H 6.978044 4.286132 5.115958 3.995530 2.837249 25 H 8.076587 5.639963 6.119306 4.364583 3.702896 26 C 7.257825 5.206970 6.022714 4.297648 4.229380 27 H 7.240952 5.013456 6.114443 4.774582 4.401901 28 H 7.233795 5.543743 6.307849 4.549097 4.833631 29 H 8.284893 6.160685 6.901838 5.025977 4.898668 30 H 4.718028 4.022202 4.167240 2.620875 3.795346 31 H 5.334680 4.157659 4.963985 3.793993 4.323290 16 17 18 19 20 16 H 0.000000 17 C 2.138909 0.000000 18 C 3.486013 1.539918 0.000000 19 H 3.832210 2.196019 1.092173 0.000000 20 H 4.297001 2.173162 1.093462 1.760224 0.000000 21 H 3.832391 2.195829 1.092091 1.767407 1.760341 22 C 2.700080 1.541841 2.503638 2.771798 2.723159 23 H 3.167181 2.201510 2.739253 2.557989 3.032784 24 H 2.444549 2.189824 3.471162 3.771063 3.748081 25 H 3.667932 2.177058 2.768714 3.154345 2.535616 26 C 2.702679 1.541785 2.503548 3.475363 2.721769 27 H 2.446981 2.189808 3.471070 4.342259 3.747333 28 H 3.171657 2.201179 2.738313 3.770360 3.029563 29 H 3.669293 2.176915 2.769177 3.763298 2.534822 30 H 3.049703 2.879156 2.850345 3.136433 3.851555 31 H 2.484382 2.828010 3.472542 4.130989 4.288039 21 22 23 24 25 21 H 0.000000 22 C 3.475351 0.000000 23 H 3.770466 1.091209 0.000000 24 H 4.342142 1.094044 1.767621 0.000000 25 H 3.763698 1.093143 1.758549 1.765158 0.000000 26 C 2.772927 2.485062 3.460915 2.776363 2.666426 27 H 3.771421 2.777143 3.808276 2.621039 3.059256 28 H 2.558493 3.460658 4.340501 3.807701 3.663439 29 H 3.157120 2.665664 3.663322 3.057056 2.379348 30 H 2.274030 4.298252 4.553275 4.774217 5.025491 31 H 3.068151 4.228090 4.833928 4.397070 4.898339 26 27 28 29 30 26 C 0.000000 27 H 1.094028 0.000000 28 H 1.091111 1.767435 0.000000 29 H 1.093151 1.765257 1.758722 0.000000 30 H 3.454386 3.985824 3.050468 4.358271 0.000000 31 H 2.670713 2.828089 2.145434 3.702176 1.751528 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 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 0.277576 -1.255123 0.201386 2 6 0 -0.458671 -0.000919 -0.310871 3 6 0 0.280422 1.254046 0.195086 4 6 0 1.763437 1.245869 -0.200659 5 6 0 2.474609 -0.008577 0.300217 6 6 0 1.761265 -1.259740 -0.188703 7 1 0 2.261342 -2.143953 0.214986 8 1 0 1.864222 -1.307444 -1.278432 9 1 0 2.465047 -0.006329 1.400946 10 8 0 3.829897 -0.082044 -0.156446 11 1 0 4.295888 0.712007 0.128127 12 1 0 1.862135 1.283394 -1.291207 13 1 0 2.259762 2.139953 0.194682 14 1 0 0.202478 1.311711 1.286647 15 1 0 -0.182385 2.161364 -0.196453 16 1 0 -0.362667 -0.003539 -1.406312 17 6 0 -2.000077 0.002896 -0.030165 18 6 0 -2.324632 0.011183 1.475140 19 1 0 -1.927105 0.897763 1.973928 20 1 0 -3.407711 0.011891 1.625467 21 1 0 -1.926654 -0.869617 1.983536 22 6 0 -2.645354 1.242852 -0.680860 23 1 0 -2.326556 2.172843 -0.207338 24 1 0 -2.399832 1.304484 -1.745215 25 1 0 -3.733930 1.192213 -0.594842 26 6 0 -2.648447 -1.242174 -0.667755 27 1 0 -2.401872 -1.316517 -1.731038 28 1 0 -2.332731 -2.167588 -0.183549 29 1 0 -3.736950 -1.187106 -0.583454 30 1 0 0.194881 -1.309147 1.292802 31 1 0 -0.187310 -2.161916 -0.188604 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2385627 0.5949727 0.5401397 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 622 primitive gaussians, 439 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 686.9534478612 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 417 RedAO= T EigKep= 4.12D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/672882/Gau-19863.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000296 -0.000013 -0.000004 Ang= 0.03 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) = -468.489478598 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0047 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 -0.000003053 -0.000005657 -0.000006953 2 6 -0.000010874 -0.000005136 0.000008303 3 6 0.000017671 0.000011838 -0.000003761 4 6 -0.000004932 -0.000014674 0.000019657 5 6 0.000022386 0.000046258 -0.000030720 6 6 0.000016987 0.000011027 -0.000000269 7 1 -0.000002501 -0.000003606 0.000000388 8 1 -0.000003065 0.000001460 0.000000607 9 1 -0.000005851 -0.000006224 -0.000000478 10 8 -0.000032259 -0.000041997 -0.000000091 11 1 0.000013685 0.000007664 0.000011748 12 1 -0.000001051 0.000003149 -0.000001619 13 1 -0.000001708 -0.000001579 -0.000003539 14 1 -0.000003198 0.000002221 0.000000318 15 1 -0.000000592 -0.000002821 0.000006767 16 1 0.000006610 -0.000002308 -0.000002981 17 6 -0.000005115 0.000009081 0.000005726 18 6 -0.000000717 -0.000017553 -0.000000417 19 1 0.000001091 -0.000000391 -0.000001518 20 1 -0.000001000 0.000003258 0.000001418 21 1 0.000001961 0.000001823 0.000000294 22 6 0.000003370 -0.000007147 0.000006420 23 1 0.000000928 0.000005423 -0.000001278 24 1 0.000000201 0.000003138 -0.000002651 25 1 -0.000004083 -0.000000838 -0.000005392 26 6 -0.000011500 -0.000007637 -0.000004605 27 1 0.000001426 0.000002812 -0.000000346 28 1 0.000000513 0.000004537 0.000001701 29 1 0.000003689 0.000001016 0.000006277 30 1 -0.000000897 0.000001294 -0.000001112 31 1 0.000001877 0.000001569 -0.000001893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046258 RMS 0.000010281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040165 RMS 0.000004597 Search for a local minimum. Step number 8 out of a maximum of 186 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 6 7 8 DE= -1.11D-07 DEPred=-1.35D-07 R= 8.24D-01 Trust test= 8.24D-01 RLast= 7.40D-03 DXMaxT set to 5.27D-01 ITU= 0 0 1 0 1 1 1 0 Eigenvalues --- 0.00094 0.00230 0.00303 0.00368 0.00470 Eigenvalues --- 0.00481 0.00585 0.01436 0.01781 0.01872 Eigenvalues --- 0.03459 0.03648 0.03838 0.04369 0.04633 Eigenvalues --- 0.04704 0.04765 0.04829 0.04944 0.05003 Eigenvalues --- 0.05258 0.05276 0.05332 0.05396 0.05443 Eigenvalues --- 0.05498 0.05502 0.05725 0.06001 0.06037 Eigenvalues --- 0.06391 0.07767 0.07928 0.08176 0.08266 Eigenvalues --- 0.08326 0.08799 0.09267 0.12228 0.13304 Eigenvalues --- 0.14782 0.14843 0.14992 0.15905 0.15971 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16015 Eigenvalues --- 0.16043 0.16309 0.17119 0.17406 0.20592 Eigenvalues --- 0.21802 0.26226 0.27046 0.27526 0.27708 Eigenvalues --- 0.28131 0.28268 0.28587 0.28876 0.29254 Eigenvalues --- 0.30104 0.31700 0.31843 0.31889 0.31942 Eigenvalues --- 0.31968 0.32040 0.32132 0.32154 0.32171 Eigenvalues --- 0.32182 0.32197 0.32215 0.32248 0.32262 Eigenvalues --- 0.32286 0.32299 0.32819 0.32916 0.33502 Eigenvalues --- 0.45004 0.59351 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-2.59916394D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09230 -0.09586 0.05421 -0.02384 -0.03082 RFO-DIIS coefs: 0.00249 0.00153 Iteration 1 RMS(Cart)= 0.00021073 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91379 0.00001 -0.00002 0.00005 0.00003 2.91383 R2 2.89907 0.00001 0.00000 0.00004 0.00004 2.89911 R3 2.07091 -0.00000 0.00001 -0.00001 -0.00000 2.07090 R4 2.06187 -0.00000 0.00002 -0.00002 -0.00000 2.06187 R5 2.91361 0.00001 -0.00003 0.00005 0.00002 2.91363 R6 2.07802 -0.00001 0.00001 -0.00003 -0.00001 2.07801 R7 2.96075 0.00001 -0.00006 0.00006 0.00000 2.96075 R8 2.90060 -0.00001 0.00001 -0.00003 -0.00002 2.90058 R9 2.07087 -0.00000 0.00001 -0.00002 -0.00001 2.07086 R10 2.06207 0.00001 0.00003 -0.00001 0.00002 2.06209 R11 2.88471 0.00001 0.00001 0.00004 0.00005 2.88476 R12 2.07048 0.00000 0.00001 -0.00000 0.00001 2.07048 R13 2.07183 -0.00000 0.00002 -0.00002 -0.00001 2.07182 R14 2.87419 -0.00001 -0.00001 -0.00002 -0.00003 2.87417 R15 2.08016 0.00000 0.00001 -0.00001 0.00001 2.08017 R16 2.70617 -0.00004 0.00003 -0.00010 -0.00007 2.70609 R17 2.06567 -0.00000 0.00002 -0.00002 -0.00000 2.06567 R18 2.07042 0.00000 0.00001 -0.00000 0.00001 2.07043 R19 1.82106 0.00002 -0.00002 0.00004 0.00002 1.82108 R20 2.91002 0.00001 -0.00001 0.00004 0.00004 2.91006 R21 2.91366 -0.00000 0.00001 -0.00002 -0.00001 2.91365 R22 2.91355 0.00000 0.00001 0.00000 0.00001 2.91357 R23 2.06391 0.00000 0.00001 -0.00001 0.00000 2.06391 R24 2.06634 -0.00000 0.00001 -0.00001 -0.00000 2.06634 R25 2.06375 -0.00000 0.00002 -0.00002 0.00000 2.06375 R26 2.06209 -0.00000 0.00003 -0.00002 0.00000 2.06209 R27 2.06744 0.00000 0.00001 -0.00001 0.00000 2.06745 R28 2.06574 0.00000 0.00001 -0.00001 0.00000 2.06574 R29 2.06741 0.00000 0.00001 -0.00001 0.00001 2.06742 R30 2.06190 -0.00000 0.00002 -0.00002 0.00000 2.06190 R31 2.06576 0.00000 0.00001 -0.00001 -0.00000 2.06575 A1 1.96034 0.00000 -0.00002 0.00001 -0.00000 1.96034 A2 1.91233 0.00000 0.00001 0.00001 0.00002 1.91236 A3 1.93245 0.00000 -0.00000 0.00001 0.00001 1.93245 A4 1.90294 -0.00000 0.00001 -0.00001 0.00000 1.90294 A5 1.89513 -0.00000 -0.00002 -0.00001 -0.00003 1.89510 A6 1.85756 -0.00000 0.00002 -0.00002 -0.00000 1.85756 A7 1.90092 -0.00000 0.00002 -0.00002 0.00000 1.90092 A8 1.86223 -0.00000 -0.00002 -0.00003 -0.00005 1.86218 A9 1.99569 0.00001 0.00003 0.00003 0.00006 1.99575 A10 1.86188 -0.00000 0.00002 -0.00006 -0.00005 1.86184 A11 1.99416 0.00000 -0.00006 0.00007 0.00002 1.99418 A12 1.83835 -0.00000 -0.00000 0.00001 0.00000 1.83836 A13 1.95434 0.00000 -0.00002 0.00001 -0.00000 1.95434 A14 1.91304 -0.00000 -0.00001 -0.00002 -0.00003 1.91302 A15 1.93449 -0.00000 0.00000 0.00001 0.00001 1.93450 A16 1.90267 0.00000 -0.00003 0.00001 -0.00001 1.90266 A17 1.89832 0.00000 0.00004 -0.00001 0.00004 1.89836 A18 1.85823 -0.00000 0.00001 -0.00001 -0.00000 1.85822 A19 1.94970 0.00000 -0.00001 0.00001 0.00000 1.94970 A20 1.92141 0.00000 0.00000 0.00002 0.00002 1.92144 A21 1.91779 -0.00000 -0.00002 0.00000 -0.00001 1.91778 A22 1.88890 -0.00000 0.00002 -0.00002 -0.00001 1.88889 A23 1.91870 -0.00000 -0.00000 -0.00002 -0.00002 1.91868 A24 1.86524 0.00000 0.00001 0.00001 0.00002 1.86525 A25 1.93053 -0.00000 -0.00001 -0.00000 -0.00002 1.93051 A26 1.89904 -0.00000 -0.00001 -0.00003 -0.00003 1.89900 A27 1.95890 0.00000 0.00002 0.00002 0.00004 1.95894 A28 1.89552 -0.00000 -0.00000 -0.00003 -0.00003 1.89549 A29 1.87461 -0.00000 0.00001 -0.00001 -0.00000 1.87461 A30 1.90414 0.00000 -0.00001 0.00005 0.00004 1.90418 A31 1.94914 0.00000 0.00001 0.00000 0.00001 1.94915 A32 1.92941 -0.00000 -0.00001 -0.00004 -0.00005 1.92936 A33 1.92189 -0.00000 -0.00000 -0.00001 -0.00001 1.92187 A34 1.90936 0.00000 0.00000 0.00002 0.00002 1.90938 A35 1.88754 0.00000 -0.00001 0.00003 0.00002 1.88756 A36 1.86409 0.00000 0.00000 0.00000 0.00000 1.86410 A37 1.89780 0.00001 -0.00000 0.00003 0.00003 1.89782 A38 1.96330 0.00000 0.00000 0.00003 0.00003 1.96333 A39 1.91568 -0.00000 -0.00007 0.00005 -0.00003 1.91565 A40 1.91524 0.00000 0.00001 0.00001 0.00003 1.91526 A41 1.89653 0.00000 0.00000 -0.00001 -0.00000 1.89653 A42 1.89648 -0.00000 -0.00000 -0.00001 -0.00001 1.89647 A43 1.87435 -0.00000 0.00006 -0.00008 -0.00002 1.87433 A44 1.95421 0.00000 0.00001 0.00001 0.00002 1.95422 A45 1.92107 -0.00000 0.00001 -0.00002 -0.00001 1.92105 A46 1.95402 -0.00000 0.00001 -0.00001 -0.00000 1.95402 A47 1.87257 0.00000 -0.00002 0.00002 0.00000 1.87257 A48 1.88542 -0.00000 0.00000 -0.00002 -0.00002 1.88541 A49 1.87285 0.00000 -0.00002 0.00003 0.00001 1.87286 A50 1.96058 0.00000 0.00001 0.00002 0.00003 1.96060 A51 1.94116 -0.00000 0.00001 -0.00004 -0.00003 1.94113 A52 1.92442 -0.00001 0.00003 -0.00006 -0.00002 1.92440 A53 1.88451 0.00000 -0.00001 -0.00000 -0.00001 1.88449 A54 1.87157 0.00001 -0.00003 0.00007 0.00004 1.87161 A55 1.87826 0.00000 -0.00001 0.00002 0.00001 1.87827 A56 1.94122 -0.00000 0.00003 -0.00003 -0.00000 1.94122 A57 1.96029 0.00000 0.00001 0.00001 0.00002 1.96030 A58 1.92428 -0.00001 0.00001 -0.00004 -0.00004 1.92425 A59 1.88436 -0.00000 -0.00000 -0.00001 -0.00002 1.88434 A60 1.87842 0.00000 -0.00001 0.00001 -0.00000 1.87842 A61 1.87195 0.00001 -0.00003 0.00007 0.00004 1.87199 D1 -0.96151 0.00000 0.00000 0.00003 0.00003 -0.96148 D2 1.04221 -0.00000 0.00002 -0.00007 -0.00005 1.04216 D3 3.06713 -0.00000 0.00003 -0.00007 -0.00004 3.06709 D4 1.15615 0.00000 0.00001 0.00004 0.00005 1.15620 D5 -3.12332 -0.00000 0.00003 -0.00006 -0.00003 -3.12335 D6 -1.09840 -0.00000 0.00004 -0.00006 -0.00002 -1.09842 D7 -3.08339 0.00000 0.00004 0.00003 0.00007 -3.08332 D8 -1.07967 -0.00000 0.00006 -0.00007 -0.00001 -1.07968 D9 0.94525 0.00000 0.00007 -0.00007 -0.00000 0.94524 D10 0.98027 0.00000 -0.00001 -0.00000 -0.00002 0.98026 D11 3.11047 0.00000 -0.00000 -0.00001 -0.00001 3.11046 D12 -1.11705 -0.00000 -0.00001 -0.00004 -0.00004 -1.11710 D13 -1.14276 0.00000 -0.00002 -0.00002 -0.00005 -1.14281 D14 0.98744 -0.00000 -0.00002 -0.00003 -0.00005 0.98739 D15 3.04310 -0.00000 -0.00002 -0.00006 -0.00008 3.04302 D16 3.12333 0.00000 -0.00004 0.00001 -0.00003 3.12329 D17 -1.02966 0.00000 -0.00003 0.00000 -0.00003 -1.02969 D18 1.02600 0.00000 -0.00003 -0.00003 -0.00006 1.02594 D19 0.96252 -0.00000 0.00002 -0.00002 -0.00000 0.96251 D20 -1.15132 -0.00000 0.00007 -0.00004 0.00003 -1.15128 D21 3.08577 -0.00000 0.00006 -0.00001 0.00005 3.08582 D22 -1.04143 0.00000 0.00001 0.00007 0.00008 -1.04135 D23 3.12793 0.00000 0.00007 0.00005 0.00011 3.12804 D24 1.08182 0.00000 0.00006 0.00007 0.00013 1.08196 D25 -3.06528 0.00000 0.00004 0.00006 0.00010 -3.06518 D26 1.10408 0.00000 0.00009 0.00004 0.00013 1.10421 D27 -0.94203 0.00000 0.00009 0.00006 0.00015 -0.94188 D28 1.10589 -0.00000 0.00025 0.00002 0.00028 1.10616 D29 -3.06348 0.00000 0.00021 0.00007 0.00028 -3.06320 D30 -1.00756 -0.00000 0.00025 0.00000 0.00025 -1.00732 D31 -1.10110 -0.00000 0.00024 -0.00003 0.00021 -1.10090 D32 1.01272 -0.00000 0.00020 0.00001 0.00021 1.01293 D33 3.06863 -0.00000 0.00023 -0.00005 0.00018 3.06881 D34 -3.13858 0.00000 0.00025 0.00000 0.00025 -3.13833 D35 -1.02476 0.00000 0.00021 0.00004 0.00025 -1.02451 D36 1.03115 -0.00000 0.00024 -0.00002 0.00022 1.03138 D37 -0.98504 0.00000 -0.00002 -0.00001 -0.00003 -0.98507 D38 1.11405 0.00000 0.00000 -0.00002 -0.00002 1.11404 D39 -3.11939 0.00000 0.00000 0.00001 0.00001 -3.11938 D40 1.13477 -0.00000 -0.00006 -0.00001 -0.00007 1.13470 D41 -3.04932 -0.00000 -0.00004 -0.00002 -0.00006 -3.04938 D42 -0.99958 0.00000 -0.00004 0.00001 -0.00003 -0.99961 D43 -3.12894 -0.00000 -0.00004 -0.00002 -0.00006 -3.12900 D44 -1.02985 -0.00000 -0.00002 -0.00003 -0.00005 -1.02990 D45 1.01990 0.00000 -0.00002 -0.00000 -0.00002 1.01987 D46 0.96370 0.00000 0.00001 0.00001 0.00003 0.96372 D47 -1.11710 0.00000 0.00003 0.00007 0.00010 -1.11700 D48 3.05701 -0.00000 0.00003 0.00001 0.00004 3.05705 D49 -1.15434 -0.00000 0.00000 -0.00000 0.00000 -1.15433 D50 3.04806 0.00000 0.00002 0.00005 0.00007 3.04812 D51 0.93898 -0.00000 0.00002 -0.00001 0.00001 0.93899 D52 3.09752 -0.00000 -0.00001 0.00001 -0.00000 3.09752 D53 1.01673 0.00000 0.00000 0.00006 0.00007 1.01680 D54 -1.09235 -0.00000 0.00001 0.00001 0.00001 -1.09234 D55 -0.95890 0.00000 -0.00001 0.00000 -0.00000 -0.95890 D56 -3.10058 0.00000 -0.00001 0.00004 0.00003 -3.10055 D57 1.15847 0.00000 -0.00001 0.00001 0.00000 1.15847 D58 1.12402 -0.00000 -0.00002 -0.00005 -0.00007 1.12395 D59 -1.01767 0.00000 -0.00003 -0.00001 -0.00003 -1.01770 D60 -3.04180 -0.00000 -0.00003 -0.00004 -0.00006 -3.04187 D61 -3.10207 -0.00000 -0.00003 -0.00001 -0.00004 -3.10211 D62 1.03943 0.00000 -0.00003 0.00003 -0.00001 1.03942 D63 -0.98471 -0.00000 -0.00003 -0.00000 -0.00004 -0.98474 D64 0.99608 -0.00001 -0.00009 -0.00033 -0.00042 0.99566 D65 3.12163 -0.00001 -0.00008 -0.00033 -0.00041 3.12122 D66 -1.11006 -0.00001 -0.00009 -0.00034 -0.00043 -1.11049 D67 1.06204 -0.00000 0.00024 -0.00008 0.00016 1.06220 D68 -3.13991 -0.00000 0.00024 -0.00006 0.00017 -3.13974 D69 -1.05843 -0.00000 0.00022 -0.00005 0.00017 -1.05826 D70 -1.06270 -0.00000 0.00033 -0.00015 0.00018 -1.06252 D71 1.01853 -0.00000 0.00032 -0.00014 0.00019 1.01872 D72 3.10001 -0.00000 0.00031 -0.00012 0.00019 3.10020 D73 -3.09700 0.00000 0.00026 -0.00005 0.00021 -3.09678 D74 -1.01576 0.00000 0.00025 -0.00003 0.00022 -1.01554 D75 1.06572 0.00000 0.00024 -0.00002 0.00023 1.06594 D76 -1.17445 0.00000 0.00035 0.00001 0.00037 -1.17408 D77 0.94015 0.00000 0.00035 -0.00001 0.00034 0.94049 D78 3.02234 -0.00000 0.00037 -0.00005 0.00032 3.02266 D79 0.97911 0.00000 0.00031 0.00007 0.00039 0.97949 D80 3.09370 0.00000 0.00031 0.00005 0.00036 3.09406 D81 -1.10729 -0.00000 0.00033 0.00001 0.00034 -1.10695 D82 3.02756 0.00000 0.00034 0.00002 0.00036 3.02792 D83 -1.14104 -0.00000 0.00034 -0.00000 0.00034 -1.14070 D84 0.94116 -0.00000 0.00036 -0.00004 0.00032 0.94148 D85 -0.93890 0.00000 0.00016 0.00004 0.00021 -0.93870 D86 1.17534 0.00000 0.00018 0.00001 0.00019 1.17553 D87 -3.02126 0.00000 0.00015 0.00008 0.00023 -3.02103 D88 -3.09214 -0.00000 0.00015 0.00000 0.00015 -3.09199 D89 -0.97790 -0.00000 0.00017 -0.00003 0.00014 -0.97776 D90 1.10869 0.00000 0.00014 0.00004 0.00018 1.10887 D91 1.14256 -0.00000 0.00012 0.00006 0.00017 1.14273 D92 -3.02638 -0.00000 0.00014 0.00002 0.00016 -3.02622 D93 -0.93979 0.00000 0.00010 0.00009 0.00020 -0.93959 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001072 0.001800 YES RMS Displacement 0.000211 0.001200 YES Predicted change in Energy=-1.280980D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5419 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5341 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0959 -DE/DX = 0.0 ! ! R4 R(1,31) 1.0911 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5418 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0996 -DE/DX = 0.0 ! ! R7 R(2,17) 1.5668 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5349 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0959 -DE/DX = 0.0 ! ! R10 R(3,15) 1.0912 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5265 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0956 -DE/DX = 0.0 ! ! R13 R(4,13) 1.0964 -DE/DX = 0.0 ! ! R14 R(5,6) 1.521 -DE/DX = 0.0 ! ! R15 R(5,9) 1.1008 -DE/DX = 0.0 ! ! R16 R(5,10) 1.432 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0931 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0956 -DE/DX = 0.0 ! ! R19 R(10,11) 0.9637 -DE/DX = 0.0 ! ! R20 R(17,18) 1.5399 -DE/DX = 0.0 ! ! R21 R(17,22) 1.5418 -DE/DX = 0.0 ! ! R22 R(17,26) 1.5418 -DE/DX = 0.0 ! ! R23 R(18,19) 1.0922 -DE/DX = 0.0 ! ! R24 R(18,20) 1.0935 -DE/DX = 0.0 ! ! R25 R(18,21) 1.0921 -DE/DX = 0.0 ! ! R26 R(22,23) 1.0912 -DE/DX = 0.0 ! ! R27 R(22,24) 1.094 -DE/DX = 0.0 ! ! R28 R(22,25) 1.0931 -DE/DX = 0.0 ! ! R29 R(26,27) 1.094 -DE/DX = 0.0 ! ! R30 R(26,28) 1.0911 -DE/DX = 0.0 ! ! R31 R(26,29) 1.0932 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.3191 -DE/DX = 0.0 ! ! A2 A(2,1,30) 109.5687 -DE/DX = 0.0 ! ! A3 A(2,1,31) 110.7212 -DE/DX = 0.0 ! ! A4 A(6,1,30) 109.0305 -DE/DX = 0.0 ! ! A5 A(6,1,31) 108.5831 -DE/DX = 0.0 ! ! A6 A(30,1,31) 106.4306 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.9149 -DE/DX = 0.0 ! ! A8 A(1,2,16) 106.698 -DE/DX = 0.0 ! ! A9 A(1,2,17) 114.3444 -DE/DX = 0.0 ! ! A10 A(3,2,16) 106.6779 -DE/DX = 0.0 ! ! A11 A(3,2,17) 114.2571 -DE/DX = 0.0 ! ! A12 A(16,2,17) 105.3299 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.9754 -DE/DX = 0.0 ! ! A14 A(2,3,14) 109.6093 -DE/DX = 0.0 ! ! A15 A(2,3,15) 110.8383 -DE/DX = 0.0 ! ! A16 A(4,3,14) 109.015 -DE/DX = 0.0 ! ! A17 A(4,3,15) 108.7657 -DE/DX = 0.0 ! ! A18 A(14,3,15) 106.4685 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.7095 -DE/DX = 0.0 ! ! A20 A(3,4,12) 110.0889 -DE/DX = 0.0 ! ! A21 A(3,4,13) 109.8813 -DE/DX = 0.0 ! ! A22 A(5,4,12) 108.226 -DE/DX = 0.0 ! ! A23 A(5,4,13) 109.9336 -DE/DX = 0.0 ! ! A24 A(12,4,13) 106.8702 -DE/DX = 0.0 ! ! A25 A(4,5,6) 110.6111 -DE/DX = 0.0 ! ! A26 A(4,5,9) 108.8067 -DE/DX = 0.0 ! ! A27 A(4,5,10) 112.2366 -DE/DX = 0.0 ! ! A28 A(6,5,9) 108.6054 -DE/DX = 0.0 ! ! A29 A(6,5,10) 107.4073 -DE/DX = 0.0 ! ! A30 A(9,5,10) 109.0991 -DE/DX = 0.0 ! ! A31 A(1,6,5) 111.6773 -DE/DX = 0.0 ! ! A32 A(1,6,7) 110.5469 -DE/DX = 0.0 ! ! A33 A(1,6,8) 110.116 -DE/DX = 0.0 ! ! A34 A(5,6,7) 109.3984 -DE/DX = 0.0 ! ! A35 A(5,6,8) 108.1478 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.8046 -DE/DX = 0.0 ! ! A37 A(5,10,11) 108.7357 -DE/DX = 0.0 ! ! A38 A(2,17,18) 112.4886 -DE/DX = 0.0 ! ! A39 A(2,17,22) 109.7602 -DE/DX = 0.0 ! ! A40 A(2,17,26) 109.7349 -DE/DX = 0.0 ! ! A41 A(18,17,22) 108.6632 -DE/DX = 0.0 ! ! A42 A(18,17,26) 108.6604 -DE/DX = 0.0 ! ! A43 A(22,17,26) 107.3925 -DE/DX = 0.0 ! ! A44 A(17,18,19) 111.9677 -DE/DX = 0.0 ! ! A45 A(17,18,20) 110.069 -DE/DX = 0.0 ! ! A46 A(17,18,21) 111.9574 -DE/DX = 0.0 ! ! A47 A(19,18,20) 107.2901 -DE/DX = 0.0 ! ! A48 A(19,18,21) 108.0268 -DE/DX = 0.0 ! ! A49 A(20,18,21) 107.3064 -DE/DX = 0.0 ! ! A50 A(17,22,23) 112.3329 -DE/DX = 0.0 ! ! A51 A(17,22,24) 111.2203 -DE/DX = 0.0 ! ! A52 A(17,22,25) 110.2611 -DE/DX = 0.0 ! ! A53 A(23,22,24) 107.9744 -DE/DX = 0.0 ! ! A54 A(23,22,25) 107.2333 -DE/DX = 0.0 ! ! A55 A(24,22,25) 107.6164 -DE/DX = 0.0 ! ! A56 A(17,26,27) 111.2239 -DE/DX = 0.0 ! ! A57 A(17,26,28) 112.3161 -DE/DX = 0.0 ! ! A58 A(17,26,29) 110.2533 -DE/DX = 0.0 ! ! A59 A(27,26,28) 107.966 -DE/DX = 0.0 ! ! A60 A(27,26,29) 107.6257 -DE/DX = 0.0 ! ! A61 A(28,26,29) 107.255 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.0904 -DE/DX = 0.0 ! ! D2 D(6,1,2,16) 59.714 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 175.7334 -DE/DX = 0.0 ! ! D4 D(30,1,2,3) 66.2427 -DE/DX = 0.0 ! ! D5 D(30,1,2,16) -178.953 -DE/DX = 0.0 ! ! D6 D(30,1,2,17) -62.9335 -DE/DX = 0.0 ! ! D7 D(31,1,2,3) -176.6651 -DE/DX = 0.0 ! ! D8 D(31,1,2,16) -61.8607 -DE/DX = 0.0 ! ! D9 D(31,1,2,17) 54.1588 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 56.1654 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 178.2167 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -64.0025 -DE/DX = 0.0 ! ! D13 D(30,1,6,5) -65.4754 -DE/DX = 0.0 ! ! D14 D(30,1,6,7) 56.576 -DE/DX = 0.0 ! ! D15 D(30,1,6,8) 174.3568 -DE/DX = 0.0 ! ! D16 D(31,1,6,5) 178.9534 -DE/DX = 0.0 ! ! D17 D(31,1,6,7) -58.9952 -DE/DX = 0.0 ! ! D18 D(31,1,6,8) 58.7856 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 55.1481 -DE/DX = 0.0 ! ! D20 D(1,2,3,14) -65.9656 -DE/DX = 0.0 ! ! D21 D(1,2,3,15) 176.8014 -DE/DX = 0.0 ! ! D22 D(16,2,3,4) -59.6693 -DE/DX = 0.0 ! ! D23 D(16,2,3,14) 179.217 -DE/DX = 0.0 ! ! D24 D(16,2,3,15) 61.984 -DE/DX = 0.0 ! ! D25 D(17,2,3,4) -175.6274 -DE/DX = 0.0 ! ! D26 D(17,2,3,14) 63.2589 -DE/DX = 0.0 ! ! D27 D(17,2,3,15) -53.9741 -DE/DX = 0.0 ! ! D28 D(1,2,17,18) 63.3626 -DE/DX = 0.0 ! ! D29 D(1,2,17,22) -175.5242 -DE/DX = 0.0 ! ! D30 D(1,2,17,26) -57.7292 -DE/DX = 0.0 ! ! D31 D(3,2,17,18) -63.0886 -DE/DX = 0.0 ! ! D32 D(3,2,17,22) 58.0246 -DE/DX = 0.0 ! ! D33 D(3,2,17,26) 175.8196 -DE/DX = 0.0 ! ! D34 D(16,2,17,18) -179.8274 -DE/DX = 0.0 ! ! D35 D(16,2,17,22) -58.7142 -DE/DX = 0.0 ! ! D36 D(16,2,17,26) 59.0808 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) -56.4386 -DE/DX = 0.0 ! ! D38 D(2,3,4,12) 63.8305 -DE/DX = 0.0 ! ! D39 D(2,3,4,13) -178.7279 -DE/DX = 0.0 ! ! D40 D(14,3,4,5) 65.0178 -DE/DX = 0.0 ! ! D41 D(14,3,4,12) -174.7131 -DE/DX = 0.0 ! ! D42 D(14,3,4,13) -57.2714 -DE/DX = 0.0 ! ! D43 D(15,3,4,5) -179.275 -DE/DX = 0.0 ! ! D44 D(15,3,4,12) -59.0059 -DE/DX = 0.0 ! ! D45 D(15,3,4,13) 58.4358 -DE/DX = 0.0 ! ! D46 D(3,4,5,6) 55.2158 -DE/DX = 0.0 ! ! D47 D(3,4,5,9) -64.0049 -DE/DX = 0.0 ! ! D48 D(3,4,5,10) 175.1538 -DE/DX = 0.0 ! ! D49 D(12,4,5,6) -66.1386 -DE/DX = 0.0 ! ! D50 D(12,4,5,9) 174.6407 -DE/DX = 0.0 ! ! D51 D(12,4,5,10) 53.7994 -DE/DX = 0.0 ! ! D52 D(13,4,5,6) 177.475 -DE/DX = 0.0 ! ! D53 D(13,4,5,9) 58.2544 -DE/DX = 0.0 ! ! D54 D(13,4,5,10) -62.5869 -DE/DX = 0.0 ! ! D55 D(4,5,6,1) -54.9407 -DE/DX = 0.0 ! ! D56 D(4,5,6,7) -177.6503 -DE/DX = 0.0 ! ! D57 D(4,5,6,8) 66.3752 -DE/DX = 0.0 ! ! D58 D(9,5,6,1) 64.4015 -DE/DX = 0.0 ! ! D59 D(9,5,6,7) -58.308 -DE/DX = 0.0 ! ! D60 D(9,5,6,8) -174.2826 -DE/DX = 0.0 ! ! D61 D(10,5,6,1) -177.7354 -DE/DX = 0.0 ! ! D62 D(10,5,6,7) 59.555 -DE/DX = 0.0 ! ! D63 D(10,5,6,8) -56.4195 -DE/DX = 0.0 ! ! D64 D(4,5,10,11) 57.071 -DE/DX = 0.0 ! ! D65 D(6,5,10,11) 178.8563 -DE/DX = 0.0 ! ! D66 D(9,5,10,11) -63.6016 -DE/DX = 0.0 ! ! D67 D(2,17,18,19) 60.8504 -DE/DX = 0.0 ! ! D68 D(2,17,18,20) -179.9035 -DE/DX = 0.0 ! ! D69 D(2,17,18,21) -60.6437 -DE/DX = 0.0 ! ! D70 D(22,17,18,19) -60.8884 -DE/DX = 0.0 ! ! D71 D(22,17,18,20) 58.3577 -DE/DX = 0.0 ! ! D72 D(22,17,18,21) 177.6175 -DE/DX = 0.0 ! ! D73 D(26,17,18,19) -177.4448 -DE/DX = 0.0 ! ! D74 D(26,17,18,20) -58.1987 -DE/DX = 0.0 ! ! D75 D(26,17,18,21) 61.0611 -DE/DX = 0.0 ! ! D76 D(2,17,22,23) -67.2909 -DE/DX = 0.0 ! ! D77 D(2,17,22,24) 53.8664 -DE/DX = 0.0 ! ! D78 D(2,17,22,25) 173.1675 -DE/DX = 0.0 ! ! D79 D(18,17,22,23) 56.0987 -DE/DX = 0.0 ! ! D80 D(18,17,22,24) 177.2559 -DE/DX = 0.0 ! ! D81 D(18,17,22,25) -63.443 -DE/DX = 0.0 ! ! D82 D(26,17,22,23) 173.4663 -DE/DX = 0.0 ! ! D83 D(26,17,22,24) -65.3765 -DE/DX = 0.0 ! ! D84 D(26,17,22,25) 53.9246 -DE/DX = 0.0 ! ! D85 D(2,17,26,27) -53.7953 -DE/DX = 0.0 ! ! D86 D(2,17,26,28) 67.342 -DE/DX = 0.0 ! ! D87 D(2,17,26,29) -173.1053 -DE/DX = 0.0 ! ! D88 D(18,17,26,27) -177.1667 -DE/DX = 0.0 ! ! D89 D(18,17,26,28) -56.0295 -DE/DX = 0.0 ! ! D90 D(18,17,26,29) 63.5233 -DE/DX = 0.0 ! ! D91 D(22,17,26,27) 65.4639 -DE/DX = 0.0 ! ! D92 D(22,17,26,28) -173.3989 -DE/DX = 0.0 ! ! D93 D(22,17,26,29) -53.8461 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013179 0.013138 0.014681 2 6 0 0.008884 -0.011719 1.556235 3 6 0 1.474333 -0.037395 2.034764 4 6 0 2.287271 1.130119 1.458519 5 6 0 2.243181 1.150119 -0.067237 6 6 0 0.804844 1.176298 -0.561011 7 1 0 0.795535 1.148034 -1.653709 8 1 0 0.359808 2.132727 -0.265087 9 1 0 2.728769 0.238676 -0.448259 10 8 0 2.904609 2.296779 -0.613523 11 1 0 3.814879 2.308863 -0.297440 12 1 0 1.889571 2.082857 1.825355 13 1 0 3.326591 1.065962 1.801618 14 1 0 1.942863 -0.981365 1.734254 15 1 0 1.527749 0.001491 3.123962 16 1 0 -0.416617 0.944435 1.893774 17 6 0 -0.897067 -1.117586 2.197371 18 6 0 -0.438721 -2.540914 1.829398 19 1 0 0.576028 -2.746109 2.177279 20 1 0 -1.097375 -3.279301 2.294820 21 1 0 -0.467778 -2.713377 0.751402 22 6 0 -0.884181 -0.976551 3.732695 23 1 0 0.092276 -1.206621 4.162039 24 1 0 -1.157477 0.037401 4.039523 25 1 0 -1.605646 -1.663955 4.182057 26 6 0 -2.354503 -0.932310 1.729764 27 1 0 -2.707274 0.084464 1.926288 28 1 0 -2.475956 -1.130527 0.663704 29 1 0 -3.013980 -1.620675 2.264762 30 1 0 0.385850 -0.930856 -0.373387 31 1 0 -1.036577 0.091022 -0.355558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541913 0.000000 3 C 2.509179 1.541814 0.000000 4 C 2.936731 2.550371 1.534931 0.000000 5 C 2.527963 2.996267 2.533718 1.526524 0.000000 6 C 1.534120 2.554930 2.942671 2.505639 1.520957 7 H 2.173829 3.502512 3.933299 3.451314 2.147691 8 H 2.170264 2.835315 3.352747 2.773294 2.133485 9 H 2.789885 3.387989 2.795573 2.150673 1.100773 10 O 3.758077 4.292114 3.808869 2.456738 1.432042 11 H 4.474572 4.827713 4.052438 2.608911 1.966193 12 H 3.344060 2.827837 2.170655 1.095648 2.139380 13 H 3.931367 3.496969 2.168551 1.096366 2.161823 14 H 2.787842 2.170755 1.095859 2.157084 2.806917 15 H 3.470191 2.182864 1.091200 2.150435 3.466257 16 H 2.135666 1.099643 2.135313 2.744984 3.310951 17 C 2.612266 1.566762 2.610899 3.967126 4.486880 18 C 3.161877 2.582981 3.157461 4.587490 4.941007 19 H 3.554918 2.860810 2.857340 4.297687 4.795607 20 H 4.149057 3.527947 4.146235 5.621229 6.029792 21 H 2.860648 2.859006 3.546786 4.781503 4.790206 22 C 3.944839 2.542723 3.054107 4.434867 5.361213 23 H 4.324293 2.867918 2.793290 4.193730 5.297867 24 H 4.184419 2.743998 3.309241 4.440935 5.446842 25 H 4.766090 3.497360 4.091801 5.511743 6.386625 26 C 3.052406 2.542282 3.943841 5.086576 5.357651 27 H 3.304160 2.742937 4.184788 5.124225 5.442129 28 H 2.791858 2.867537 4.321981 5.332033 5.292057 29 H 4.091090 3.496921 4.764937 6.026621 6.383828 30 H 1.095876 2.170335 2.789670 3.349463 2.806041 31 H 1.091094 2.181398 3.469120 3.926648 3.458558 6 7 8 9 10 6 C 0.000000 7 H 1.093104 0.000000 8 H 1.095620 1.757199 0.000000 9 H 2.143206 2.453046 3.038578 0.000000 10 O 2.380598 2.617212 2.573778 2.072202 0.000000 11 H 3.226838 3.507624 3.459709 2.342660 0.963663 12 H 2.773666 3.764930 2.590870 3.045420 2.650319 13 H 3.457368 4.283955 3.769756 2.470575 2.743335 14 H 3.349453 4.162811 4.025046 2.620975 4.145267 15 H 3.934690 4.967579 4.170361 3.776171 4.597052 16 H 2.751672 3.754384 2.583710 3.984554 4.375605 17 C 3.970778 4.777945 4.267080 4.688869 5.831960 18 C 4.591097 5.221471 5.183381 4.790286 6.367809 19 H 4.789141 5.467084 5.460306 4.520696 6.216236 20 H 5.623751 6.226981 6.161701 5.877076 7.454328 21 H 4.297856 4.721336 5.020246 4.513504 6.191743 22 C 5.091510 6.028984 5.215110 5.657788 6.630176 23 H 5.337907 6.313628 5.551780 5.504074 6.556601 24 H 5.129590 6.120510 5.022172 5.940000 6.576942 25 H 6.031102 6.908626 6.168865 6.621706 7.682929 26 C 4.435691 5.069365 4.554269 5.652844 6.601233 27 H 4.440014 5.120276 4.290046 5.934039 6.545090 28 H 4.193449 4.611387 4.421881 5.495483 6.506013 29 H 5.512846 6.126383 5.645406 6.617918 7.659025 30 H 2.156584 2.475652 3.065607 2.619672 4.101151 31 H 2.147293 2.481754 2.475204 3.769380 4.523810 11 12 13 14 15 11 H 0.000000 12 H 2.874743 0.000000 13 H 2.487824 1.760587 0.000000 14 H 4.296257 3.066039 2.472001 0.000000 15 H 4.718147 2.479794 2.473363 1.752032 0.000000 16 H 4.956676 2.572779 3.746315 3.049803 2.486578 17 C 6.337749 4.259881 4.771142 2.880666 2.826772 18 C 6.792414 5.176893 5.214202 2.848365 3.465072 19 H 6.493622 5.016788 4.715783 2.275705 3.057988 20 H 7.878936 6.155890 6.220614 3.851985 4.282797 21 H 6.683121 5.451085 5.457435 3.126827 4.120883 22 C 7.008359 4.548805 5.062758 3.462076 2.672926 23 H 6.789944 4.417129 4.604022 3.060972 2.144230 24 H 6.978044 4.286132 5.115958 3.995530 2.837249 25 H 8.076587 5.639963 6.119306 4.364583 3.702896 26 C 7.257825 5.206970 6.022714 4.297648 4.229380 27 H 7.240952 5.013456 6.114443 4.774582 4.401901 28 H 7.233795 5.543743 6.307849 4.549097 4.833631 29 H 8.284893 6.160685 6.901838 5.025977 4.898668 30 H 4.718028 4.022202 4.167240 2.620875 3.795346 31 H 5.334680 4.157659 4.963985 3.793993 4.323290 16 17 18 19 20 16 H 0.000000 17 C 2.138909 0.000000 18 C 3.486013 1.539918 0.000000 19 H 3.832210 2.196019 1.092173 0.000000 20 H 4.297001 2.173162 1.093462 1.760224 0.000000 21 H 3.832391 2.195829 1.092091 1.767407 1.760341 22 C 2.700080 1.541841 2.503638 2.771798 2.723159 23 H 3.167181 2.201510 2.739253 2.557989 3.032784 24 H 2.444549 2.189824 3.471162 3.771063 3.748081 25 H 3.667932 2.177058 2.768714 3.154345 2.535616 26 C 2.702679 1.541785 2.503548 3.475363 2.721769 27 H 2.446981 2.189808 3.471070 4.342259 3.747333 28 H 3.171657 2.201179 2.738313 3.770360 3.029563 29 H 3.669293 2.176915 2.769177 3.763298 2.534822 30 H 3.049703 2.879156 2.850345 3.136433 3.851555 31 H 2.484382 2.828010 3.472542 4.130989 4.288039 21 22 23 24 25 21 H 0.000000 22 C 3.475351 0.000000 23 H 3.770466 1.091209 0.000000 24 H 4.342142 1.094044 1.767621 0.000000 25 H 3.763698 1.093143 1.758549 1.765158 0.000000 26 C 2.772927 2.485062 3.460915 2.776363 2.666426 27 H 3.771421 2.777143 3.808276 2.621039 3.059256 28 H 2.558493 3.460658 4.340501 3.807701 3.663439 29 H 3.157120 2.665664 3.663322 3.057056 2.379348 30 H 2.274030 4.298252 4.553275 4.774217 5.025491 31 H 3.068151 4.228090 4.833928 4.397070 4.898339 26 27 28 29 30 26 C 0.000000 27 H 1.094028 0.000000 28 H 1.091111 1.767435 0.000000 29 H 1.093151 1.765257 1.758722 0.000000 30 H 3.454386 3.985824 3.050468 4.358271 0.000000 31 H 2.670713 2.828089 2.145434 3.702176 1.751528 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 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 0.277576 -1.255123 0.201386 2 6 0 -0.458671 -0.000919 -0.310871 3 6 0 0.280422 1.254046 0.195086 4 6 0 1.763437 1.245869 -0.200659 5 6 0 2.474609 -0.008577 0.300217 6 6 0 1.761265 -1.259740 -0.188703 7 1 0 2.261342 -2.143953 0.214986 8 1 0 1.864222 -1.307444 -1.278432 9 1 0 2.465047 -0.006329 1.400946 10 8 0 3.829897 -0.082044 -0.156446 11 1 0 4.295888 0.712007 0.128127 12 1 0 1.862135 1.283394 -1.291207 13 1 0 2.259762 2.139953 0.194682 14 1 0 0.202478 1.311711 1.286647 15 1 0 -0.182385 2.161364 -0.196453 16 1 0 -0.362667 -0.003539 -1.406312 17 6 0 -2.000077 0.002896 -0.030165 18 6 0 -2.324632 0.011183 1.475140 19 1 0 -1.927105 0.897763 1.973928 20 1 0 -3.407711 0.011891 1.625467 21 1 0 -1.926654 -0.869617 1.983536 22 6 0 -2.645354 1.242852 -0.680860 23 1 0 -2.326556 2.172843 -0.207338 24 1 0 -2.399832 1.304484 -1.745215 25 1 0 -3.733930 1.192213 -0.594842 26 6 0 -2.648447 -1.242174 -0.667755 27 1 0 -2.401872 -1.316517 -1.731038 28 1 0 -2.332731 -2.167588 -0.183549 29 1 0 -3.736950 -1.187106 -0.583454 30 1 0 0.194881 -1.309147 1.292802 31 1 0 -0.187310 -2.161916 -0.188604 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2385627 0.5949727 0.5401397 ********************************************************************** 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.12010 -10.21617 -10.18364 -10.17164 -10.16566 Alpha occ. eigenvalues -- -10.16528 -10.16319 -10.15996 -10.15591 -10.15572 Alpha occ. eigenvalues -- -10.15532 -1.02041 -0.84511 -0.80416 -0.74720 Alpha occ. eigenvalues -- -0.72466 -0.68764 -0.68599 -0.62023 -0.61239 Alpha occ. eigenvalues -- -0.56531 -0.53379 -0.51308 -0.48103 -0.46002 Alpha occ. eigenvalues -- -0.44525 -0.44161 -0.43639 -0.42739 -0.41262 Alpha occ. eigenvalues -- -0.38900 -0.38513 -0.38210 -0.36981 -0.36729 Alpha occ. eigenvalues -- -0.36239 -0.34785 -0.34504 -0.33666 -0.32379 Alpha occ. eigenvalues -- -0.31460 -0.30474 -0.29598 -0.27301 Alpha virt. eigenvalues -- -0.00338 0.00243 0.01316 0.01684 0.02330 Alpha virt. eigenvalues -- 0.03698 0.03737 0.04015 0.04564 0.05459 Alpha virt. eigenvalues -- 0.06554 0.06647 0.07076 0.07556 0.07740 Alpha virt. eigenvalues -- 0.08289 0.08334 0.10079 0.10332 0.10658 Alpha virt. eigenvalues -- 0.11040 0.11559 0.11745 0.12711 0.13260 Alpha virt. eigenvalues -- 0.13551 0.14070 0.14304 0.15299 0.15928 Alpha virt. eigenvalues -- 0.16133 0.16651 0.17200 0.17288 0.17714 Alpha virt. eigenvalues -- 0.18118 0.19007 0.19387 0.19628 0.19874 Alpha virt. eigenvalues -- 0.20153 0.21189 0.21273 0.21501 0.21954 Alpha virt. eigenvalues -- 0.22302 0.22964 0.23345 0.23879 0.24289 Alpha virt. eigenvalues -- 0.24708 0.25220 0.25409 0.26336 0.26778 Alpha virt. eigenvalues -- 0.27137 0.27365 0.28031 0.28416 0.28860 Alpha virt. eigenvalues -- 0.29168 0.29582 0.29735 0.31049 0.31367 Alpha virt. eigenvalues -- 0.32090 0.32601 0.32912 0.33269 0.34867 Alpha virt. eigenvalues -- 0.35357 0.35991 0.37242 0.38565 0.41386 Alpha virt. eigenvalues -- 0.42011 0.42861 0.43160 0.43838 0.44774 Alpha virt. eigenvalues -- 0.45926 0.47254 0.47732 0.50065 0.50581 Alpha virt. eigenvalues -- 0.51108 0.51277 0.53153 0.54414 0.54679 Alpha virt. eigenvalues -- 0.54853 0.55212 0.56809 0.57920 0.58966 Alpha virt. eigenvalues -- 0.59553 0.60101 0.61538 0.61938 0.62214 Alpha virt. eigenvalues -- 0.62476 0.63030 0.64484 0.64955 0.65035 Alpha virt. eigenvalues -- 0.65839 0.66569 0.66734 0.66779 0.68864 Alpha virt. eigenvalues -- 0.69270 0.69587 0.70017 0.71214 0.71579 Alpha virt. eigenvalues -- 0.72962 0.73672 0.74792 0.75033 0.75415 Alpha virt. eigenvalues -- 0.75654 0.76382 0.76969 0.78908 0.79325 Alpha virt. eigenvalues -- 0.81612 0.82201 0.84445 0.85404 0.86197 Alpha virt. eigenvalues -- 0.88527 0.89358 0.91157 0.91347 0.93325 Alpha virt. eigenvalues -- 0.93860 0.94204 0.98106 1.00983 1.02106 Alpha virt. eigenvalues -- 1.03158 1.03764 1.04711 1.06503 1.06921 Alpha virt. eigenvalues -- 1.08649 1.10097 1.11875 1.12297 1.13182 Alpha virt. eigenvalues -- 1.14899 1.16607 1.18035 1.18387 1.19727 Alpha virt. eigenvalues -- 1.20111 1.21719 1.22276 1.24340 1.24609 Alpha virt. eigenvalues -- 1.26115 1.27918 1.28675 1.28867 1.29522 Alpha virt. eigenvalues -- 1.30803 1.31063 1.32985 1.33791 1.34835 Alpha virt. eigenvalues -- 1.35940 1.37100 1.37627 1.39555 1.40180 Alpha virt. eigenvalues -- 1.41813 1.42261 1.43376 1.46444 1.47910 Alpha virt. eigenvalues -- 1.48898 1.49583 1.51060 1.52466 1.53115 Alpha virt. eigenvalues -- 1.55609 1.57515 1.58848 1.60086 1.61207 Alpha virt. eigenvalues -- 1.64582 1.66444 1.67741 1.73022 1.75555 Alpha virt. eigenvalues -- 1.78143 1.79269 1.80530 1.82653 1.83673 Alpha virt. eigenvalues -- 1.84859 1.87024 1.89537 1.90544 1.92242 Alpha virt. eigenvalues -- 1.92590 1.96278 1.96789 1.99127 2.00654 Alpha virt. eigenvalues -- 2.01355 2.04998 2.06176 2.07865 2.08698 Alpha virt. eigenvalues -- 2.09954 2.15247 2.17592 2.20638 2.21466 Alpha virt. eigenvalues -- 2.22367 2.23079 2.24921 2.25462 2.26707 Alpha virt. eigenvalues -- 2.28638 2.29481 2.30244 2.32255 2.33046 Alpha virt. eigenvalues -- 2.34357 2.35361 2.35990 2.37139 2.38317 Alpha virt. eigenvalues -- 2.39113 2.39759 2.40048 2.41362 2.41728 Alpha virt. eigenvalues -- 2.42484 2.43495 2.43713 2.47170 2.48909 Alpha virt. eigenvalues -- 2.49198 2.50907 2.54053 2.54729 2.57102 Alpha virt. eigenvalues -- 2.61904 2.62445 2.66655 2.68363 2.70272 Alpha virt. eigenvalues -- 2.73032 2.73413 2.75755 2.76381 2.77587 Alpha virt. eigenvalues -- 2.77804 2.79196 2.80453 2.85207 2.86288 Alpha virt. eigenvalues -- 2.88141 2.90439 2.91397 2.93556 2.97182 Alpha virt. eigenvalues -- 2.97363 2.98224 3.00762 3.02141 3.02806 Alpha virt. eigenvalues -- 3.06646 3.09089 3.16048 3.19787 3.20174 Alpha virt. eigenvalues -- 3.22819 3.24440 3.26963 3.30178 3.31000 Alpha virt. eigenvalues -- 3.31197 3.32886 3.34864 3.35148 3.35762 Alpha virt. eigenvalues -- 3.37584 3.39284 3.39559 3.43991 3.46395 Alpha virt. eigenvalues -- 3.49510 3.50187 3.52801 3.54192 3.57261 Alpha virt. eigenvalues -- 3.58306 3.59310 3.60249 3.60850 3.62753 Alpha virt. eigenvalues -- 3.63301 3.65102 3.65735 3.66931 3.67236 Alpha virt. eigenvalues -- 3.67837 3.68194 3.68954 3.71959 3.73211 Alpha virt. eigenvalues -- 3.75417 3.76072 3.77436 3.78178 3.79724 Alpha virt. eigenvalues -- 3.81910 3.83445 3.83737 3.86813 3.88530 Alpha virt. eigenvalues -- 3.89045 3.97800 3.98391 3.99696 4.01067 Alpha virt. eigenvalues -- 4.05309 4.05840 4.12384 4.17144 4.22214 Alpha virt. eigenvalues -- 4.23797 4.24002 4.24429 4.25786 4.26970 Alpha virt. eigenvalues -- 4.28871 4.29403 4.35199 4.36862 4.38126 Alpha virt. eigenvalues -- 4.41054 4.43398 4.44497 4.51690 4.52159 Alpha virt. eigenvalues -- 4.54152 4.54828 4.60242 4.60935 5.12021 Alpha virt. eigenvalues -- 5.45300 5.83200 6.90383 7.02739 7.07209 Alpha virt. eigenvalues -- 7.19059 7.36353 23.76618 23.88755 23.95627 Alpha virt. eigenvalues -- 23.98404 24.00605 24.01102 24.06628 24.08396 Alpha virt. eigenvalues -- 24.09151 24.14017 50.00089 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.503115 -0.019131 0.010656 0.032606 0.056948 -0.007937 2 C -0.019131 6.056589 -0.478704 0.245292 -0.128081 0.108502 3 C 0.010656 -0.478704 6.639864 -0.449195 -0.041357 -0.261781 4 C 0.032606 0.245292 -0.449195 5.762121 0.193692 -0.021995 5 C 0.056948 -0.128081 -0.041357 0.193692 5.320873 -0.208547 6 C -0.007937 0.108502 -0.261781 -0.021995 -0.208547 6.237235 7 H -0.029850 -0.006461 -0.003744 0.019035 -0.037835 0.422094 8 H -0.096704 0.031038 0.009335 -0.009174 -0.032228 0.441461 9 H 0.022577 0.007833 0.032675 -0.050101 0.478410 -0.161988 10 O 0.018308 -0.013858 0.041064 -0.061257 0.327456 -0.165518 11 H -0.006043 0.001438 0.013604 -0.047199 0.009081 0.030274 12 H 0.014653 0.037949 -0.116091 0.501180 -0.076079 -0.012815 13 H -0.002165 -0.003309 -0.041978 0.420975 -0.029731 0.012590 14 H -0.028000 0.010272 0.408083 -0.037731 -0.011532 0.019619 15 H 0.003300 -0.024395 0.368850 0.020692 0.008147 -0.003363 16 H -0.071249 0.496552 -0.073749 -0.011268 0.020340 -0.012853 17 C 0.216713 -0.688392 0.478445 -0.188644 0.072508 -0.125165 18 C -0.049230 0.093835 -0.037259 -0.027188 -0.049729 0.029881 19 H -0.007476 -0.011837 0.004327 -0.000074 0.000425 0.001037 20 H 0.002567 0.033513 0.002397 0.000829 -0.000373 0.000787 21 H 0.001169 -0.001715 -0.010407 0.002134 0.000158 0.000587 22 C -0.105262 0.169462 -0.098725 0.063283 0.024411 -0.019460 23 H 0.000388 -0.047125 0.012190 0.003805 0.000485 -0.001577 24 H -0.001969 0.013178 -0.012808 -0.002574 -0.000710 -0.000375 25 H 0.002576 0.022911 0.002987 0.000438 -0.000144 0.000668 26 C -0.032849 0.122791 -0.110875 -0.007988 -0.005873 0.019876 27 H -0.014708 0.015561 -0.003249 0.000010 -0.000635 -0.000951 28 H 0.012821 -0.048653 0.000182 -0.001776 0.000540 0.004839 29 H 0.002571 0.025855 0.002409 0.000549 -0.000207 0.000781 30 H 0.399056 0.023280 -0.043519 0.019923 0.008145 -0.039506 31 H 0.423104 -0.061206 0.018542 -0.012109 0.001863 -0.012698 7 8 9 10 11 12 1 C -0.029850 -0.096704 0.022577 0.018308 -0.006043 0.014653 2 C -0.006461 0.031038 0.007833 -0.013858 0.001438 0.037949 3 C -0.003744 0.009335 0.032675 0.041064 0.013604 -0.116091 4 C 0.019035 -0.009174 -0.050101 -0.061257 -0.047199 0.501180 5 C -0.037835 -0.032228 0.478410 0.327456 0.009081 -0.076079 6 C 0.422094 0.441461 -0.161988 -0.165518 0.030274 -0.012815 7 H 0.581811 -0.037716 -0.007350 0.001136 -0.000907 -0.000091 8 H -0.037716 0.570496 0.008201 0.000147 -0.000737 -0.000275 9 H -0.007350 0.008201 0.654469 -0.056654 -0.007076 0.007447 10 O 0.001136 0.000147 -0.056654 8.107665 0.229592 -0.000252 11 H -0.000907 -0.000737 -0.007076 0.229592 0.518514 -0.000427 12 H -0.000091 -0.000275 0.007447 -0.000252 -0.000427 0.569330 13 H -0.000440 -0.000270 -0.010626 -0.010484 0.009638 -0.041872 14 H -0.000059 -0.000474 -0.001116 0.000241 0.000079 0.007329 15 H 0.000135 -0.000083 -0.000377 -0.000618 -0.000086 -0.006352 16 H 0.000065 0.000113 -0.000720 -0.000666 0.000028 0.000339 17 C -0.002902 -0.000263 0.007133 0.000329 0.000907 -0.006513 18 C -0.000167 0.001271 -0.000008 0.001059 -0.000023 0.000694 19 H -0.000005 0.000004 0.000035 0.000002 0.000000 -0.000004 20 H -0.000003 0.000001 0.000002 0.000000 -0.000000 0.000002 21 H 0.000035 -0.000004 0.000022 0.000002 0.000000 0.000004 22 C -0.000266 0.000707 0.000129 -0.000540 -0.000230 0.000502 23 H -0.000000 0.000002 -0.000001 0.000001 0.000000 0.000015 24 H 0.000000 0.000008 0.000000 0.000000 0.000000 0.000027 25 H -0.000001 -0.000000 -0.000000 0.000000 -0.000000 -0.000006 26 C 0.000784 -0.002331 -0.000249 0.000043 0.000080 0.000707 27 H 0.000006 0.000052 -0.000000 -0.000002 0.000000 0.000009 28 H 0.000010 0.000026 -0.000000 -0.000000 -0.000000 0.000004 29 H -0.000002 -0.000007 -0.000000 0.000000 -0.000000 0.000000 30 H -0.005966 0.007282 -0.000821 -0.000279 -0.000020 -0.000466 31 H -0.006119 -0.007055 -0.000007 -0.000503 0.000041 -0.000064 13 14 15 16 17 18 1 C -0.002165 -0.028000 0.003300 -0.071249 0.216713 -0.049230 2 C -0.003309 0.010272 -0.024395 0.496552 -0.688392 0.093835 3 C -0.041978 0.408083 0.368850 -0.073749 0.478445 -0.037259 4 C 0.420975 -0.037731 0.020692 -0.011268 -0.188644 -0.027188 5 C -0.029731 -0.011532 0.008147 0.020340 0.072508 -0.049729 6 C 0.012590 0.019619 -0.003363 -0.012853 -0.125165 0.029881 7 H -0.000440 -0.000059 0.000135 0.000065 -0.002902 -0.000167 8 H -0.000270 -0.000474 -0.000083 0.000113 -0.000263 0.001271 9 H -0.010626 -0.001116 -0.000377 -0.000720 0.007133 -0.000008 10 O -0.010484 0.000241 -0.000618 -0.000666 0.000329 0.001059 11 H 0.009638 0.000079 -0.000086 0.000028 0.000907 -0.000023 12 H -0.041872 0.007329 -0.006352 0.000339 -0.006513 0.000694 13 H 0.615846 -0.006081 -0.006733 0.000038 0.001444 0.000407 14 H -0.006081 0.594957 -0.042331 0.008077 -0.035960 0.006554 15 H -0.006733 -0.042331 0.610767 -0.007060 -0.011072 -0.010129 16 H 0.000038 0.008077 -0.007060 0.635721 -0.049581 0.008939 17 C 0.001444 -0.035960 -0.011072 -0.049581 5.749452 0.115629 18 C 0.000407 0.006554 -0.010129 0.008939 0.115629 5.542282 19 H 0.000033 -0.001165 -0.000618 -0.000259 -0.014997 0.394621 20 H -0.000003 -0.000044 -0.000117 -0.000223 -0.031546 0.412785 21 H -0.000005 0.000193 0.000106 -0.000248 -0.020867 0.393026 22 C -0.000933 0.003819 0.002099 -0.008345 -0.021906 -0.188476 23 H 0.000028 -0.000129 -0.002057 -0.000000 -0.006603 -0.020807 24 H 0.000014 0.000117 0.000057 0.002901 -0.033600 0.026360 25 H -0.000001 -0.000117 0.000178 -0.000096 -0.025133 -0.013454 26 C -0.000445 -0.001356 -0.001964 -0.006982 0.011314 -0.115377 27 H 0.000001 0.000035 0.000016 0.002903 -0.035366 0.025804 28 H -0.000000 0.000033 0.000019 -0.000014 -0.006739 -0.021116 29 H -0.000001 0.000000 -0.000037 -0.000096 -0.029157 -0.015029 30 H -0.000077 0.000408 -0.000079 0.008016 -0.040295 0.003433 31 H 0.000150 -0.000152 -0.000436 -0.006994 0.012893 -0.006234 19 20 21 22 23 24 1 C -0.007476 0.002567 0.001169 -0.105262 0.000388 -0.001969 2 C -0.011837 0.033513 -0.001715 0.169462 -0.047125 0.013178 3 C 0.004327 0.002397 -0.010407 -0.098725 0.012190 -0.012808 4 C -0.000074 0.000829 0.002134 0.063283 0.003805 -0.002574 5 C 0.000425 -0.000373 0.000158 0.024411 0.000485 -0.000710 6 C 0.001037 0.000787 0.000587 -0.019460 -0.001577 -0.000375 7 H -0.000005 -0.000003 0.000035 -0.000266 -0.000000 0.000000 8 H 0.000004 0.000001 -0.000004 0.000707 0.000002 0.000008 9 H 0.000035 0.000002 0.000022 0.000129 -0.000001 0.000000 10 O 0.000002 0.000000 0.000002 -0.000540 0.000001 0.000000 11 H 0.000000 -0.000000 0.000000 -0.000230 0.000000 0.000000 12 H -0.000004 0.000002 0.000004 0.000502 0.000015 0.000027 13 H 0.000033 -0.000003 -0.000005 -0.000933 0.000028 0.000014 14 H -0.001165 -0.000044 0.000193 0.003819 -0.000129 0.000117 15 H -0.000618 -0.000117 0.000106 0.002099 -0.002057 0.000057 16 H -0.000259 -0.000223 -0.000248 -0.008345 -0.000000 0.002901 17 C -0.014997 -0.031546 -0.020867 -0.021906 -0.006603 -0.033600 18 C 0.394621 0.412785 0.393026 -0.188476 -0.020807 0.026360 19 H 0.567157 -0.030686 -0.032340 -0.006035 0.001952 -0.000124 20 H -0.030686 0.558370 -0.030483 -0.020712 0.000007 -0.000014 21 H -0.032340 -0.030483 0.565278 0.018876 0.000073 -0.000481 22 C -0.006035 -0.020712 0.018876 5.603506 0.412801 0.406338 23 H 0.001952 0.000007 0.000073 0.412801 0.570703 -0.031708 24 H -0.000124 -0.000014 -0.000481 0.406338 -0.031708 0.560028 25 H 0.000174 0.002241 0.000017 0.407453 -0.030462 -0.029746 26 C 0.017457 -0.022336 -0.005204 -0.067943 0.020159 -0.016760 27 H -0.000478 0.000001 -0.000131 -0.017223 -0.000096 0.001159 28 H 0.000073 0.000018 0.001936 0.019505 -0.000495 -0.000089 29 H 0.000021 0.002268 0.000178 -0.022932 0.000248 0.000045 30 H 0.000163 -0.000031 -0.000957 -0.000964 0.000029 0.000031 31 H 0.000077 -0.000135 -0.000613 -0.002398 0.000021 0.000015 25 26 27 28 29 30 1 C 0.002576 -0.032849 -0.014708 0.012821 0.002571 0.399056 2 C 0.022911 0.122791 0.015561 -0.048653 0.025855 0.023280 3 C 0.002987 -0.110875 -0.003249 0.000182 0.002409 -0.043519 4 C 0.000438 -0.007988 0.000010 -0.001776 0.000549 0.019923 5 C -0.000144 -0.005873 -0.000635 0.000540 -0.000207 0.008145 6 C 0.000668 0.019876 -0.000951 0.004839 0.000781 -0.039506 7 H -0.000001 0.000784 0.000006 0.000010 -0.000002 -0.005966 8 H -0.000000 -0.002331 0.000052 0.000026 -0.000007 0.007282 9 H -0.000000 -0.000249 -0.000000 -0.000000 -0.000000 -0.000821 10 O 0.000000 0.000043 -0.000002 -0.000000 0.000000 -0.000279 11 H -0.000000 0.000080 0.000000 -0.000000 -0.000000 -0.000020 12 H -0.000006 0.000707 0.000009 0.000004 0.000000 -0.000466 13 H -0.000001 -0.000445 0.000001 -0.000000 -0.000001 -0.000077 14 H -0.000117 -0.001356 0.000035 0.000033 0.000000 0.000408 15 H 0.000178 -0.001964 0.000016 0.000019 -0.000037 -0.000079 16 H -0.000096 -0.006982 0.002903 -0.000014 -0.000096 0.008016 17 C -0.025133 0.011314 -0.035366 -0.006739 -0.029157 -0.040295 18 C -0.013454 -0.115377 0.025804 -0.021116 -0.015029 0.003433 19 H 0.000174 0.017457 -0.000478 0.000073 0.000021 0.000163 20 H 0.002241 -0.022336 0.000001 0.000018 0.002268 -0.000031 21 H 0.000017 -0.005204 -0.000131 0.001936 0.000178 -0.000957 22 C 0.407453 -0.067943 -0.017223 0.019505 -0.022932 -0.000964 23 H -0.030462 0.020159 -0.000096 -0.000495 0.000248 0.000029 24 H -0.029746 -0.016760 0.001159 -0.000089 0.000045 0.000031 25 H 0.560910 -0.024596 0.000054 0.000249 0.002934 0.000001 26 C -0.024596 5.549392 0.407802 0.414897 0.408536 0.004665 27 H 0.000054 0.407802 0.559548 -0.031506 -0.029848 0.000131 28 H 0.000249 0.414897 -0.031506 0.568451 -0.030396 -0.000210 29 H 0.002934 0.408536 -0.029848 -0.030396 0.561507 -0.000117 30 H 0.000001 0.004665 0.000131 -0.000210 -0.000117 0.595601 31 H -0.000039 -0.007232 0.000182 -0.001996 0.000204 -0.041708 31 1 C 0.423104 2 C -0.061206 3 C 0.018542 4 C -0.012109 5 C 0.001863 6 C -0.012698 7 H -0.006119 8 H -0.007055 9 H -0.000007 10 O -0.000503 11 H 0.000041 12 H -0.000064 13 H 0.000150 14 H -0.000152 15 H -0.000436 16 H -0.006994 17 C 0.012893 18 C -0.006234 19 H 0.000077 20 H -0.000135 21 H -0.000613 22 C -0.002398 23 H 0.000021 24 H 0.000015 25 H -0.000039 26 C -0.007232 27 H 0.000182 28 H -0.001996 29 H 0.000204 30 H -0.041708 31 H 0.606844 Mulliken charges: 1 1 C -0.250554 2 C 0.017017 3 C -0.262171 4 C -0.358288 5 C 0.099578 6 C -0.273703 7 H 0.114774 8 H 0.117175 9 H 0.078163 10 O -0.416416 11 H 0.249472 12 H 0.121118 13 H 0.093990 14 H 0.106429 15 H 0.103540 16 H 0.066367 17 C 0.707935 18 C -0.502352 19 H 0.118541 20 H 0.120916 21 H 0.119661 22 C -0.550539 23 H 0.118155 24 H 0.120681 25 H 0.120005 26 C -0.548143 27 H 0.120924 28 H 0.119387 29 H 0.119721 30 H 0.104854 31 H 0.103763 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041937 2 C 0.083384 3 C -0.052203 4 C -0.143180 5 C 0.177741 6 C -0.041755 10 O -0.166943 17 C 0.707935 18 C -0.143234 22 C -0.191698 26 C -0.188111 Electronic spatial extent (au): = 2285.0152 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9722 Y= 1.1633 Z= 0.7589 Tot= 1.6954 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.8415 YY= -71.8209 ZZ= -72.9859 XY= 5.8068 XZ= 3.4548 YZ= 0.2530 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6254 YY= 2.3952 ZZ= 1.2302 XY= 5.8068 XZ= 3.4548 YZ= 0.2530 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9318 YYY= -0.1364 ZZZ= -2.1972 XYY= 12.0351 XXY= 26.8653 XXZ= 14.3162 XZZ= 6.9797 YZZ= -0.1187 YYZ= 1.5263 XYZ= 1.0911 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2229.0792 YYYY= -576.1850 ZZZZ= -325.8298 XXXY= 123.8055 XXXZ= 47.9676 YYYX= 2.7518 YYYZ= 0.3749 ZZZX= 5.0123 ZZZY= 0.2408 XXYY= -459.7772 XXZZ= -438.1593 YYZZ= -152.0215 XXYZ= 4.7353 YYXZ= -0.5521 ZZXY= 0.4961 N-N= 6.869534478612D+02 E-N=-2.461999652625D+03 KE= 4.662937938888D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\FOpt\RB3LYP\6-311+G(2d,p)\C10H20O1\BESSELMAN\25-D ec-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C10H20O UW-Bootcamp trans-4-tertbutylcyclohexanol\\0,1\C,-0.0131788969,0.01313 81864,0.0146806646\C,0.0088839287,-0.0117194423,1.5562351897\C,1.47433 2831,-0.0373949531,2.0347637196\C,2.2872713179,1.1301187374,1.45851945 74\C,2.2431808666,1.1501193064,-0.0672370753\C,0.8048442125,1.17629807 4,-0.5610106657\H,0.7955345635,1.1480342838,-1.6537090481\H,0.35980778 66,2.1327269287,-0.2650872045\H,2.7287687982,0.2386761615,-0.448259310 8\O,2.9046088853,2.2967792543,-0.6135229845\H,3.8148785844,2.308863132 1,-0.2974395612\H,1.8895705351,2.0828573772,1.8253550125\H,3.326591247 4,1.0659621489,1.8016177914\H,1.9428626345,-0.9813649342,1.7342535193\ H,1.5277493867,0.001491115,3.1239620065\H,-0.4166174036,0.9444348179,1 .8937739123\C,-0.8970673591,-1.1175858999,2.1973712061\C,-0.4387208789 ,-2.5409139482,1.8293981447\H,0.5760277694,-2.7461090368,2.1772794738\ H,-1.0973751682,-3.279301111,2.2948200461\H,-0.4677776602,-2.713377250 8,0.7514023983\C,-0.8841814229,-0.9765508589,3.7326946\H,0.0922760528, -1.206620919,4.1620387132\H,-1.1574771937,0.0374009221,4.039522501\H,- 1.6056461772,-1.6639546665,4.1820568843\C,-2.354503144,-0.9323101274,1 .7297643196\H,-2.7072738987,0.0844638162,1.9262876416\H,-2.4759555881, -1.1305268825,0.6637044217\H,-3.0139801775,-1.6206745522,2.2647624761\ H,0.3858497397,-0.930855825,-0.3733867239\H,-1.0365767439,0.0910219543 ,-0.3555575197\\Version=ES64L-G16RevC.01\State=1-A\HF=-468.4894786\RMS D=3.752e-09\RMSF=1.028e-05\Dipole=0.1481573,-0.4732458,0.4460761\Quadr upole=4.6652406,-2.7519002,-1.9133404,-0.8592088,1.5500966,3.3567134\P G=C01 [X(C10H20O1)]\\@ The archive entry for this job was punched. Luck is a matter of preparation meeting opportunity. -- Oprah Winfrey Job cpu time: 0 days 4 hours 33 minutes 47.1 seconds. Elapsed time: 0 days 0 hours 22 minutes 52.2 seconds. File lengths (MBytes): RWF= 109 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 06:35:16 2021. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=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-13362/672882/Gau-19863.chk" ------------------------------------------------- C10H20O UW-Bootcamp trans-4-tertbutylcyclohexanol ------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0131788969,0.0131381864,0.0146806646 C,0,0.0088839287,-0.0117194423,1.5562351897 C,0,1.474332831,-0.0373949531,2.0347637196 C,0,2.2872713179,1.1301187374,1.4585194574 C,0,2.2431808666,1.1501193064,-0.0672370753 C,0,0.8048442125,1.176298074,-0.5610106657 H,0,0.7955345635,1.1480342838,-1.6537090481 H,0,0.3598077866,2.1327269287,-0.2650872045 H,0,2.7287687982,0.2386761615,-0.4482593108 O,0,2.9046088853,2.2967792543,-0.6135229845 H,0,3.8148785844,2.3088631321,-0.2974395612 H,0,1.8895705351,2.0828573772,1.8253550125 H,0,3.3265912474,1.0659621489,1.8016177914 H,0,1.9428626345,-0.9813649342,1.7342535193 H,0,1.5277493867,0.001491115,3.1239620065 H,0,-0.4166174036,0.9444348179,1.8937739123 C,0,-0.8970673591,-1.1175858999,2.1973712061 C,0,-0.4387208789,-2.5409139482,1.8293981447 H,0,0.5760277694,-2.7461090368,2.1772794738 H,0,-1.0973751682,-3.279301111,2.2948200461 H,0,-0.4677776602,-2.7133772508,0.7514023983 C,0,-0.8841814229,-0.9765508589,3.7326946 H,0,0.0922760528,-1.206620919,4.1620387132 H,0,-1.1574771937,0.0374009221,4.039522501 H,0,-1.6056461772,-1.6639546665,4.1820568843 C,0,-2.354503144,-0.9323101274,1.7297643196 H,0,-2.7072738987,0.0844638162,1.9262876416 H,0,-2.4759555881,-1.1305268825,0.6637044217 H,0,-3.0139801775,-1.6206745522,2.2647624761 H,0,0.3858497397,-0.930855825,-0.3733867239 H,0,-1.0365767439,0.0910219543,-0.3555575197 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5419 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5341 calculate D2E/DX2 analytically ! ! R3 R(1,30) 1.0959 calculate D2E/DX2 analytically ! ! R4 R(1,31) 1.0911 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5418 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.0996 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.5668 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5349 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0959 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.0912 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5265 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.0956 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.0964 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.521 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.1008 calculate D2E/DX2 analytically ! ! R16 R(5,10) 1.432 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0931 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0956 calculate D2E/DX2 analytically ! ! R19 R(10,11) 0.9637 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.5399 calculate D2E/DX2 analytically ! ! R21 R(17,22) 1.5418 calculate D2E/DX2 analytically ! ! R22 R(17,26) 1.5418 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.0922 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.0935 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.0921 calculate D2E/DX2 analytically ! ! R26 R(22,23) 1.0912 calculate D2E/DX2 analytically ! ! R27 R(22,24) 1.094 calculate D2E/DX2 analytically ! ! R28 R(22,25) 1.0931 calculate D2E/DX2 analytically ! ! R29 R(26,27) 1.094 calculate D2E/DX2 analytically ! ! R30 R(26,28) 1.0911 calculate D2E/DX2 analytically ! ! R31 R(26,29) 1.0932 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.3191 calculate D2E/DX2 analytically ! ! A2 A(2,1,30) 109.5687 calculate D2E/DX2 analytically ! ! A3 A(2,1,31) 110.7212 calculate D2E/DX2 analytically ! ! A4 A(6,1,30) 109.0305 calculate D2E/DX2 analytically ! ! A5 A(6,1,31) 108.5831 calculate D2E/DX2 analytically ! ! A6 A(30,1,31) 106.4306 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.9149 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 106.698 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 114.3444 calculate D2E/DX2 analytically ! ! A10 A(3,2,16) 106.6779 calculate D2E/DX2 analytically ! ! A11 A(3,2,17) 114.2571 calculate D2E/DX2 analytically ! ! A12 A(16,2,17) 105.3299 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.9754 calculate D2E/DX2 analytically ! ! A14 A(2,3,14) 109.6093 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 110.8383 calculate D2E/DX2 analytically ! ! A16 A(4,3,14) 109.015 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 108.7657 calculate D2E/DX2 analytically ! ! A18 A(14,3,15) 106.4685 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 111.7095 calculate D2E/DX2 analytically ! ! A20 A(3,4,12) 110.0889 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 109.8813 calculate D2E/DX2 analytically ! ! A22 A(5,4,12) 108.226 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 109.9336 calculate D2E/DX2 analytically ! ! A24 A(12,4,13) 106.8702 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 110.6111 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 108.8067 calculate D2E/DX2 analytically ! ! A27 A(4,5,10) 112.2366 calculate D2E/DX2 analytically ! ! A28 A(6,5,9) 108.6054 calculate D2E/DX2 analytically ! ! A29 A(6,5,10) 107.4073 calculate D2E/DX2 analytically ! ! A30 A(9,5,10) 109.0991 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 111.6773 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 110.5469 calculate D2E/DX2 analytically ! ! A33 A(1,6,8) 110.116 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 109.3984 calculate D2E/DX2 analytically ! ! A35 A(5,6,8) 108.1478 calculate D2E/DX2 analytically ! ! A36 A(7,6,8) 106.8046 calculate D2E/DX2 analytically ! ! A37 A(5,10,11) 108.7357 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 112.4886 calculate D2E/DX2 analytically ! ! A39 A(2,17,22) 109.7602 calculate D2E/DX2 analytically ! ! A40 A(2,17,26) 109.7349 calculate D2E/DX2 analytically ! ! A41 A(18,17,22) 108.6632 calculate D2E/DX2 analytically ! ! A42 A(18,17,26) 108.6604 calculate D2E/DX2 analytically ! ! A43 A(22,17,26) 107.3925 calculate D2E/DX2 analytically ! ! A44 A(17,18,19) 111.9677 calculate D2E/DX2 analytically ! ! A45 A(17,18,20) 110.069 calculate D2E/DX2 analytically ! ! A46 A(17,18,21) 111.9574 calculate D2E/DX2 analytically ! ! A47 A(19,18,20) 107.2901 calculate D2E/DX2 analytically ! ! A48 A(19,18,21) 108.0268 calculate D2E/DX2 analytically ! ! A49 A(20,18,21) 107.3064 calculate D2E/DX2 analytically ! ! A50 A(17,22,23) 112.3329 calculate D2E/DX2 analytically ! ! A51 A(17,22,24) 111.2203 calculate D2E/DX2 analytically ! ! A52 A(17,22,25) 110.2611 calculate D2E/DX2 analytically ! ! A53 A(23,22,24) 107.9744 calculate D2E/DX2 analytically ! ! A54 A(23,22,25) 107.2333 calculate D2E/DX2 analytically ! ! A55 A(24,22,25) 107.6164 calculate D2E/DX2 analytically ! ! A56 A(17,26,27) 111.2239 calculate D2E/DX2 analytically ! ! A57 A(17,26,28) 112.3161 calculate D2E/DX2 analytically ! ! A58 A(17,26,29) 110.2533 calculate D2E/DX2 analytically ! ! A59 A(27,26,28) 107.966 calculate D2E/DX2 analytically ! ! A60 A(27,26,29) 107.6257 calculate D2E/DX2 analytically ! ! A61 A(28,26,29) 107.255 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -55.0904 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,16) 59.714 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) 175.7334 calculate D2E/DX2 analytically ! ! D4 D(30,1,2,3) 66.2427 calculate D2E/DX2 analytically ! ! D5 D(30,1,2,16) -178.953 calculate D2E/DX2 analytically ! ! D6 D(30,1,2,17) -62.9335 calculate D2E/DX2 analytically ! ! D7 D(31,1,2,3) -176.6651 calculate D2E/DX2 analytically ! ! D8 D(31,1,2,16) -61.8607 calculate D2E/DX2 analytically ! ! D9 D(31,1,2,17) 54.1588 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 56.1654 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 178.2167 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -64.0025 calculate D2E/DX2 analytically ! ! D13 D(30,1,6,5) -65.4754 calculate D2E/DX2 analytically ! ! D14 D(30,1,6,7) 56.576 calculate D2E/DX2 analytically ! ! D15 D(30,1,6,8) 174.3568 calculate D2E/DX2 analytically ! ! D16 D(31,1,6,5) 178.9534 calculate D2E/DX2 analytically ! ! D17 D(31,1,6,7) -58.9952 calculate D2E/DX2 analytically ! ! D18 D(31,1,6,8) 58.7856 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 55.1481 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,14) -65.9656 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,15) 176.8014 calculate D2E/DX2 analytically ! ! D22 D(16,2,3,4) -59.6693 calculate D2E/DX2 analytically ! ! D23 D(16,2,3,14) 179.217 calculate D2E/DX2 analytically ! ! D24 D(16,2,3,15) 61.984 calculate D2E/DX2 analytically ! ! D25 D(17,2,3,4) -175.6274 calculate D2E/DX2 analytically ! ! D26 D(17,2,3,14) 63.2589 calculate D2E/DX2 analytically ! ! D27 D(17,2,3,15) -53.9741 calculate D2E/DX2 analytically ! ! D28 D(1,2,17,18) 63.3626 calculate D2E/DX2 analytically ! ! D29 D(1,2,17,22) -175.5242 calculate D2E/DX2 analytically ! ! D30 D(1,2,17,26) -57.7292 calculate D2E/DX2 analytically ! ! D31 D(3,2,17,18) -63.0886 calculate D2E/DX2 analytically ! ! D32 D(3,2,17,22) 58.0246 calculate D2E/DX2 analytically ! ! D33 D(3,2,17,26) 175.8196 calculate D2E/DX2 analytically ! ! D34 D(16,2,17,18) -179.8274 calculate D2E/DX2 analytically ! ! D35 D(16,2,17,22) -58.7142 calculate D2E/DX2 analytically ! ! D36 D(16,2,17,26) 59.0808 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,5) -56.4386 calculate D2E/DX2 analytically ! ! D38 D(2,3,4,12) 63.8305 calculate D2E/DX2 analytically ! ! D39 D(2,3,4,13) -178.7279 calculate D2E/DX2 analytically ! ! D40 D(14,3,4,5) 65.0178 calculate D2E/DX2 analytically ! ! D41 D(14,3,4,12) -174.7131 calculate D2E/DX2 analytically ! ! D42 D(14,3,4,13) -57.2714 calculate D2E/DX2 analytically ! ! D43 D(15,3,4,5) -179.275 calculate D2E/DX2 analytically ! ! D44 D(15,3,4,12) -59.0059 calculate D2E/DX2 analytically ! ! D45 D(15,3,4,13) 58.4358 calculate D2E/DX2 analytically ! ! D46 D(3,4,5,6) 55.2158 calculate D2E/DX2 analytically ! ! D47 D(3,4,5,9) -64.0049 calculate D2E/DX2 analytically ! ! D48 D(3,4,5,10) 175.1538 calculate D2E/DX2 analytically ! ! D49 D(12,4,5,6) -66.1386 calculate D2E/DX2 analytically ! ! D50 D(12,4,5,9) 174.6407 calculate D2E/DX2 analytically ! ! D51 D(12,4,5,10) 53.7994 calculate D2E/DX2 analytically ! ! D52 D(13,4,5,6) 177.475 calculate D2E/DX2 analytically ! ! D53 D(13,4,5,9) 58.2544 calculate D2E/DX2 analytically ! ! D54 D(13,4,5,10) -62.5869 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,1) -54.9407 calculate D2E/DX2 analytically ! ! D56 D(4,5,6,7) -177.6503 calculate D2E/DX2 analytically ! ! D57 D(4,5,6,8) 66.3752 calculate D2E/DX2 analytically ! ! D58 D(9,5,6,1) 64.4015 calculate D2E/DX2 analytically ! ! D59 D(9,5,6,7) -58.308 calculate D2E/DX2 analytically ! ! D60 D(9,5,6,8) -174.2826 calculate D2E/DX2 analytically ! ! D61 D(10,5,6,1) -177.7354 calculate D2E/DX2 analytically ! ! D62 D(10,5,6,7) 59.555 calculate D2E/DX2 analytically ! ! D63 D(10,5,6,8) -56.4195 calculate D2E/DX2 analytically ! ! D64 D(4,5,10,11) 57.071 calculate D2E/DX2 analytically ! ! D65 D(6,5,10,11) 178.8563 calculate D2E/DX2 analytically ! ! D66 D(9,5,10,11) -63.6016 calculate D2E/DX2 analytically ! ! D67 D(2,17,18,19) 60.8504 calculate D2E/DX2 analytically ! ! D68 D(2,17,18,20) -179.9035 calculate D2E/DX2 analytically ! ! D69 D(2,17,18,21) -60.6437 calculate D2E/DX2 analytically ! ! D70 D(22,17,18,19) -60.8884 calculate D2E/DX2 analytically ! ! D71 D(22,17,18,20) 58.3577 calculate D2E/DX2 analytically ! ! D72 D(22,17,18,21) 177.6175 calculate D2E/DX2 analytically ! ! D73 D(26,17,18,19) -177.4448 calculate D2E/DX2 analytically ! ! D74 D(26,17,18,20) -58.1987 calculate D2E/DX2 analytically ! ! D75 D(26,17,18,21) 61.0611 calculate D2E/DX2 analytically ! ! D76 D(2,17,22,23) -67.2909 calculate D2E/DX2 analytically ! ! D77 D(2,17,22,24) 53.8664 calculate D2E/DX2 analytically ! ! D78 D(2,17,22,25) 173.1675 calculate D2E/DX2 analytically ! ! D79 D(18,17,22,23) 56.0987 calculate D2E/DX2 analytically ! ! D80 D(18,17,22,24) 177.2559 calculate D2E/DX2 analytically ! ! D81 D(18,17,22,25) -63.443 calculate D2E/DX2 analytically ! ! D82 D(26,17,22,23) 173.4663 calculate D2E/DX2 analytically ! ! D83 D(26,17,22,24) -65.3765 calculate D2E/DX2 analytically ! ! D84 D(26,17,22,25) 53.9246 calculate D2E/DX2 analytically ! ! D85 D(2,17,26,27) -53.7953 calculate D2E/DX2 analytically ! ! D86 D(2,17,26,28) 67.342 calculate D2E/DX2 analytically ! ! D87 D(2,17,26,29) -173.1053 calculate D2E/DX2 analytically ! ! D88 D(18,17,26,27) -177.1667 calculate D2E/DX2 analytically ! ! D89 D(18,17,26,28) -56.0295 calculate D2E/DX2 analytically ! ! D90 D(18,17,26,29) 63.5233 calculate D2E/DX2 analytically ! ! D91 D(22,17,26,27) 65.4639 calculate D2E/DX2 analytically ! ! D92 D(22,17,26,28) -173.3989 calculate D2E/DX2 analytically ! ! D93 D(22,17,26,29) -53.8461 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 -0.013179 0.013138 0.014681 2 6 0 0.008884 -0.011719 1.556235 3 6 0 1.474333 -0.037395 2.034764 4 6 0 2.287271 1.130119 1.458519 5 6 0 2.243181 1.150119 -0.067237 6 6 0 0.804844 1.176298 -0.561011 7 1 0 0.795535 1.148034 -1.653709 8 1 0 0.359808 2.132727 -0.265087 9 1 0 2.728769 0.238676 -0.448259 10 8 0 2.904609 2.296779 -0.613523 11 1 0 3.814879 2.308863 -0.297440 12 1 0 1.889571 2.082857 1.825355 13 1 0 3.326591 1.065962 1.801618 14 1 0 1.942863 -0.981365 1.734254 15 1 0 1.527749 0.001491 3.123962 16 1 0 -0.416617 0.944435 1.893774 17 6 0 -0.897067 -1.117586 2.197371 18 6 0 -0.438721 -2.540914 1.829398 19 1 0 0.576028 -2.746109 2.177279 20 1 0 -1.097375 -3.279301 2.294820 21 1 0 -0.467778 -2.713377 0.751402 22 6 0 -0.884181 -0.976551 3.732695 23 1 0 0.092276 -1.206621 4.162039 24 1 0 -1.157477 0.037401 4.039523 25 1 0 -1.605646 -1.663955 4.182057 26 6 0 -2.354503 -0.932310 1.729764 27 1 0 -2.707274 0.084464 1.926288 28 1 0 -2.475956 -1.130527 0.663704 29 1 0 -3.013980 -1.620675 2.264762 30 1 0 0.385850 -0.930856 -0.373387 31 1 0 -1.036577 0.091022 -0.355558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541913 0.000000 3 C 2.509179 1.541814 0.000000 4 C 2.936731 2.550371 1.534931 0.000000 5 C 2.527963 2.996267 2.533718 1.526524 0.000000 6 C 1.534120 2.554930 2.942671 2.505639 1.520957 7 H 2.173829 3.502512 3.933299 3.451314 2.147691 8 H 2.170264 2.835315 3.352747 2.773294 2.133485 9 H 2.789885 3.387989 2.795573 2.150673 1.100773 10 O 3.758077 4.292114 3.808869 2.456738 1.432042 11 H 4.474572 4.827713 4.052438 2.608911 1.966193 12 H 3.344060 2.827837 2.170655 1.095648 2.139380 13 H 3.931367 3.496969 2.168551 1.096366 2.161823 14 H 2.787842 2.170755 1.095859 2.157084 2.806917 15 H 3.470191 2.182864 1.091200 2.150435 3.466257 16 H 2.135666 1.099643 2.135313 2.744984 3.310951 17 C 2.612266 1.566762 2.610899 3.967126 4.486880 18 C 3.161877 2.582981 3.157461 4.587490 4.941007 19 H 3.554918 2.860810 2.857340 4.297687 4.795607 20 H 4.149057 3.527947 4.146235 5.621229 6.029792 21 H 2.860648 2.859006 3.546786 4.781503 4.790206 22 C 3.944839 2.542723 3.054107 4.434867 5.361213 23 H 4.324293 2.867918 2.793290 4.193730 5.297867 24 H 4.184419 2.743998 3.309241 4.440935 5.446842 25 H 4.766090 3.497360 4.091801 5.511743 6.386625 26 C 3.052406 2.542282 3.943841 5.086576 5.357651 27 H 3.304160 2.742937 4.184788 5.124225 5.442129 28 H 2.791858 2.867537 4.321981 5.332033 5.292057 29 H 4.091090 3.496921 4.764937 6.026621 6.383828 30 H 1.095876 2.170335 2.789670 3.349463 2.806041 31 H 1.091094 2.181398 3.469120 3.926648 3.458558 6 7 8 9 10 6 C 0.000000 7 H 1.093104 0.000000 8 H 1.095620 1.757199 0.000000 9 H 2.143206 2.453046 3.038578 0.000000 10 O 2.380598 2.617212 2.573778 2.072202 0.000000 11 H 3.226838 3.507624 3.459709 2.342660 0.963663 12 H 2.773666 3.764930 2.590870 3.045420 2.650319 13 H 3.457368 4.283955 3.769756 2.470575 2.743335 14 H 3.349453 4.162811 4.025046 2.620975 4.145267 15 H 3.934690 4.967579 4.170361 3.776171 4.597052 16 H 2.751672 3.754384 2.583710 3.984554 4.375605 17 C 3.970778 4.777945 4.267080 4.688869 5.831960 18 C 4.591097 5.221471 5.183381 4.790286 6.367809 19 H 4.789141 5.467084 5.460306 4.520696 6.216236 20 H 5.623751 6.226981 6.161701 5.877076 7.454328 21 H 4.297856 4.721336 5.020246 4.513504 6.191743 22 C 5.091510 6.028984 5.215110 5.657788 6.630176 23 H 5.337907 6.313628 5.551780 5.504074 6.556601 24 H 5.129590 6.120510 5.022172 5.940000 6.576942 25 H 6.031102 6.908626 6.168865 6.621706 7.682929 26 C 4.435691 5.069365 4.554269 5.652844 6.601233 27 H 4.440014 5.120276 4.290046 5.934039 6.545090 28 H 4.193449 4.611387 4.421881 5.495483 6.506013 29 H 5.512846 6.126383 5.645406 6.617918 7.659025 30 H 2.156584 2.475652 3.065607 2.619672 4.101151 31 H 2.147293 2.481754 2.475204 3.769380 4.523810 11 12 13 14 15 11 H 0.000000 12 H 2.874743 0.000000 13 H 2.487824 1.760587 0.000000 14 H 4.296257 3.066039 2.472001 0.000000 15 H 4.718147 2.479794 2.473363 1.752032 0.000000 16 H 4.956676 2.572779 3.746315 3.049803 2.486578 17 C 6.337749 4.259881 4.771142 2.880666 2.826772 18 C 6.792414 5.176893 5.214202 2.848365 3.465072 19 H 6.493622 5.016788 4.715783 2.275705 3.057988 20 H 7.878936 6.155890 6.220614 3.851985 4.282797 21 H 6.683121 5.451085 5.457435 3.126827 4.120883 22 C 7.008359 4.548805 5.062758 3.462076 2.672926 23 H 6.789944 4.417129 4.604022 3.060972 2.144230 24 H 6.978044 4.286132 5.115958 3.995530 2.837249 25 H 8.076587 5.639963 6.119306 4.364583 3.702896 26 C 7.257825 5.206970 6.022714 4.297648 4.229380 27 H 7.240952 5.013456 6.114443 4.774582 4.401901 28 H 7.233795 5.543743 6.307849 4.549097 4.833631 29 H 8.284893 6.160685 6.901838 5.025977 4.898668 30 H 4.718028 4.022202 4.167240 2.620875 3.795346 31 H 5.334680 4.157659 4.963985 3.793993 4.323290 16 17 18 19 20 16 H 0.000000 17 C 2.138909 0.000000 18 C 3.486013 1.539918 0.000000 19 H 3.832210 2.196019 1.092173 0.000000 20 H 4.297001 2.173162 1.093462 1.760224 0.000000 21 H 3.832391 2.195829 1.092091 1.767407 1.760341 22 C 2.700080 1.541841 2.503638 2.771798 2.723159 23 H 3.167181 2.201510 2.739253 2.557989 3.032784 24 H 2.444549 2.189824 3.471162 3.771063 3.748081 25 H 3.667932 2.177058 2.768714 3.154345 2.535616 26 C 2.702679 1.541785 2.503548 3.475363 2.721769 27 H 2.446981 2.189808 3.471070 4.342259 3.747333 28 H 3.171657 2.201179 2.738313 3.770360 3.029563 29 H 3.669293 2.176915 2.769177 3.763298 2.534822 30 H 3.049703 2.879156 2.850345 3.136433 3.851555 31 H 2.484382 2.828010 3.472542 4.130989 4.288039 21 22 23 24 25 21 H 0.000000 22 C 3.475351 0.000000 23 H 3.770466 1.091209 0.000000 24 H 4.342142 1.094044 1.767621 0.000000 25 H 3.763698 1.093143 1.758549 1.765158 0.000000 26 C 2.772927 2.485062 3.460915 2.776363 2.666426 27 H 3.771421 2.777143 3.808276 2.621039 3.059256 28 H 2.558493 3.460658 4.340501 3.807701 3.663439 29 H 3.157120 2.665664 3.663322 3.057056 2.379348 30 H 2.274030 4.298252 4.553275 4.774217 5.025491 31 H 3.068151 4.228090 4.833928 4.397070 4.898339 26 27 28 29 30 26 C 0.000000 27 H 1.094028 0.000000 28 H 1.091111 1.767435 0.000000 29 H 1.093151 1.765257 1.758722 0.000000 30 H 3.454386 3.985824 3.050468 4.358271 0.000000 31 H 2.670713 2.828089 2.145434 3.702176 1.751528 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 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 0.277576 -1.255123 0.201386 2 6 0 -0.458671 -0.000919 -0.310871 3 6 0 0.280422 1.254046 0.195086 4 6 0 1.763437 1.245869 -0.200659 5 6 0 2.474609 -0.008577 0.300217 6 6 0 1.761265 -1.259740 -0.188703 7 1 0 2.261342 -2.143953 0.214986 8 1 0 1.864222 -1.307444 -1.278432 9 1 0 2.465047 -0.006329 1.400946 10 8 0 3.829897 -0.082044 -0.156446 11 1 0 4.295888 0.712007 0.128127 12 1 0 1.862135 1.283394 -1.291207 13 1 0 2.259762 2.139953 0.194682 14 1 0 0.202478 1.311711 1.286647 15 1 0 -0.182385 2.161364 -0.196453 16 1 0 -0.362667 -0.003539 -1.406312 17 6 0 -2.000077 0.002896 -0.030165 18 6 0 -2.324632 0.011183 1.475140 19 1 0 -1.927105 0.897763 1.973928 20 1 0 -3.407711 0.011891 1.625467 21 1 0 -1.926654 -0.869617 1.983536 22 6 0 -2.645354 1.242852 -0.680860 23 1 0 -2.326556 2.172843 -0.207338 24 1 0 -2.399832 1.304484 -1.745215 25 1 0 -3.733930 1.192213 -0.594842 26 6 0 -2.648447 -1.242174 -0.667755 27 1 0 -2.401872 -1.316517 -1.731038 28 1 0 -2.332731 -2.167588 -0.183549 29 1 0 -3.736950 -1.187106 -0.583454 30 1 0 0.194881 -1.309147 1.292802 31 1 0 -0.187310 -2.161916 -0.188604 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2385627 0.5949727 0.5401397 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 622 primitive gaussians, 439 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 686.9534478612 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 417 RedAO= T EigKep= 4.12D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/672882/Gau-19863.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) = -468.489478598 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 417 NBasis= 417 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 417 NOA= 44 NOB= 44 NVA= 373 NVB= 373 **** Warning!!: The largest alpha MO coefficient is 0.87159922D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 32 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=1111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.71D-14 1.04D-09 XBig12= 8.18D+01 1.63D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.71D-14 1.04D-09 XBig12= 7.67D+00 3.23D-01. 93 vectors produced by pass 2 Test12= 1.71D-14 1.04D-09 XBig12= 1.16D-01 2.76D-02. 93 vectors produced by pass 3 Test12= 1.71D-14 1.04D-09 XBig12= 4.03D-04 2.31D-03. 93 vectors produced by pass 4 Test12= 1.71D-14 1.04D-09 XBig12= 4.98D-07 7.26D-05. 60 vectors produced by pass 5 Test12= 1.71D-14 1.04D-09 XBig12= 4.89D-10 1.52D-06. 9 vectors produced by pass 6 Test12= 1.71D-14 1.04D-09 XBig12= 4.57D-13 5.80D-08. 1 vectors produced by pass 7 Test12= 1.71D-14 1.04D-09 XBig12= 5.43D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 535 with 96 vectors. Isotropic polarizability for W= 0.000000 122.85 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.12010 -10.21617 -10.18364 -10.17164 -10.16566 Alpha occ. eigenvalues -- -10.16528 -10.16319 -10.15996 -10.15591 -10.15572 Alpha occ. eigenvalues -- -10.15532 -1.02041 -0.84511 -0.80416 -0.74720 Alpha occ. eigenvalues -- -0.72466 -0.68764 -0.68599 -0.62023 -0.61239 Alpha occ. eigenvalues -- -0.56531 -0.53379 -0.51308 -0.48103 -0.46002 Alpha occ. eigenvalues -- -0.44525 -0.44161 -0.43639 -0.42739 -0.41262 Alpha occ. eigenvalues -- -0.38900 -0.38513 -0.38210 -0.36981 -0.36729 Alpha occ. eigenvalues -- -0.36239 -0.34785 -0.34504 -0.33666 -0.32379 Alpha occ. eigenvalues -- -0.31460 -0.30474 -0.29598 -0.27301 Alpha virt. eigenvalues -- -0.00338 0.00243 0.01316 0.01684 0.02330 Alpha virt. eigenvalues -- 0.03698 0.03737 0.04015 0.04564 0.05459 Alpha virt. eigenvalues -- 0.06554 0.06647 0.07076 0.07556 0.07740 Alpha virt. eigenvalues -- 0.08289 0.08334 0.10079 0.10332 0.10658 Alpha virt. eigenvalues -- 0.11040 0.11559 0.11745 0.12711 0.13260 Alpha virt. eigenvalues -- 0.13551 0.14070 0.14304 0.15299 0.15928 Alpha virt. eigenvalues -- 0.16133 0.16651 0.17200 0.17288 0.17714 Alpha virt. eigenvalues -- 0.18118 0.19007 0.19387 0.19628 0.19874 Alpha virt. eigenvalues -- 0.20153 0.21189 0.21273 0.21501 0.21954 Alpha virt. eigenvalues -- 0.22302 0.22964 0.23345 0.23879 0.24289 Alpha virt. eigenvalues -- 0.24708 0.25220 0.25409 0.26336 0.26778 Alpha virt. eigenvalues -- 0.27137 0.27365 0.28031 0.28416 0.28860 Alpha virt. eigenvalues -- 0.29168 0.29582 0.29735 0.31049 0.31367 Alpha virt. eigenvalues -- 0.32090 0.32601 0.32912 0.33269 0.34867 Alpha virt. eigenvalues -- 0.35357 0.35991 0.37242 0.38565 0.41386 Alpha virt. eigenvalues -- 0.42011 0.42861 0.43160 0.43838 0.44774 Alpha virt. eigenvalues -- 0.45926 0.47254 0.47732 0.50065 0.50581 Alpha virt. eigenvalues -- 0.51108 0.51277 0.53153 0.54414 0.54679 Alpha virt. eigenvalues -- 0.54853 0.55212 0.56809 0.57920 0.58966 Alpha virt. eigenvalues -- 0.59553 0.60101 0.61538 0.61938 0.62214 Alpha virt. eigenvalues -- 0.62476 0.63030 0.64484 0.64955 0.65035 Alpha virt. eigenvalues -- 0.65839 0.66569 0.66734 0.66779 0.68864 Alpha virt. eigenvalues -- 0.69270 0.69587 0.70017 0.71214 0.71579 Alpha virt. eigenvalues -- 0.72962 0.73672 0.74792 0.75033 0.75415 Alpha virt. eigenvalues -- 0.75654 0.76382 0.76969 0.78908 0.79325 Alpha virt. eigenvalues -- 0.81612 0.82201 0.84445 0.85404 0.86197 Alpha virt. eigenvalues -- 0.88527 0.89358 0.91157 0.91347 0.93325 Alpha virt. eigenvalues -- 0.93860 0.94204 0.98106 1.00983 1.02106 Alpha virt. eigenvalues -- 1.03158 1.03764 1.04711 1.06503 1.06921 Alpha virt. eigenvalues -- 1.08649 1.10097 1.11875 1.12297 1.13182 Alpha virt. eigenvalues -- 1.14899 1.16607 1.18035 1.18387 1.19727 Alpha virt. eigenvalues -- 1.20111 1.21719 1.22276 1.24340 1.24609 Alpha virt. eigenvalues -- 1.26115 1.27918 1.28675 1.28867 1.29522 Alpha virt. eigenvalues -- 1.30803 1.31063 1.32985 1.33791 1.34835 Alpha virt. eigenvalues -- 1.35940 1.37100 1.37627 1.39555 1.40180 Alpha virt. eigenvalues -- 1.41813 1.42261 1.43376 1.46444 1.47910 Alpha virt. eigenvalues -- 1.48898 1.49583 1.51060 1.52466 1.53115 Alpha virt. eigenvalues -- 1.55609 1.57515 1.58848 1.60086 1.61207 Alpha virt. eigenvalues -- 1.64582 1.66444 1.67741 1.73022 1.75555 Alpha virt. eigenvalues -- 1.78143 1.79269 1.80530 1.82653 1.83673 Alpha virt. eigenvalues -- 1.84859 1.87024 1.89537 1.90544 1.92242 Alpha virt. eigenvalues -- 1.92590 1.96278 1.96789 1.99127 2.00654 Alpha virt. eigenvalues -- 2.01355 2.04998 2.06176 2.07865 2.08698 Alpha virt. eigenvalues -- 2.09954 2.15247 2.17592 2.20638 2.21466 Alpha virt. eigenvalues -- 2.22367 2.23079 2.24921 2.25462 2.26707 Alpha virt. eigenvalues -- 2.28638 2.29481 2.30244 2.32255 2.33046 Alpha virt. eigenvalues -- 2.34357 2.35361 2.35990 2.37139 2.38317 Alpha virt. eigenvalues -- 2.39113 2.39759 2.40048 2.41362 2.41728 Alpha virt. eigenvalues -- 2.42484 2.43495 2.43713 2.47170 2.48909 Alpha virt. eigenvalues -- 2.49198 2.50907 2.54053 2.54729 2.57102 Alpha virt. eigenvalues -- 2.61904 2.62445 2.66655 2.68363 2.70272 Alpha virt. eigenvalues -- 2.73032 2.73413 2.75755 2.76381 2.77587 Alpha virt. eigenvalues -- 2.77804 2.79196 2.80453 2.85207 2.86288 Alpha virt. eigenvalues -- 2.88141 2.90439 2.91397 2.93556 2.97182 Alpha virt. eigenvalues -- 2.97363 2.98224 3.00762 3.02141 3.02806 Alpha virt. eigenvalues -- 3.06646 3.09089 3.16048 3.19787 3.20174 Alpha virt. eigenvalues -- 3.22819 3.24440 3.26963 3.30178 3.31000 Alpha virt. eigenvalues -- 3.31197 3.32886 3.34864 3.35148 3.35762 Alpha virt. eigenvalues -- 3.37584 3.39284 3.39559 3.43991 3.46395 Alpha virt. eigenvalues -- 3.49510 3.50187 3.52801 3.54192 3.57261 Alpha virt. eigenvalues -- 3.58306 3.59310 3.60249 3.60850 3.62753 Alpha virt. eigenvalues -- 3.63301 3.65102 3.65735 3.66931 3.67236 Alpha virt. eigenvalues -- 3.67837 3.68194 3.68954 3.71959 3.73211 Alpha virt. eigenvalues -- 3.75417 3.76072 3.77436 3.78178 3.79724 Alpha virt. eigenvalues -- 3.81910 3.83445 3.83737 3.86813 3.88530 Alpha virt. eigenvalues -- 3.89045 3.97800 3.98391 3.99696 4.01067 Alpha virt. eigenvalues -- 4.05309 4.05840 4.12384 4.17144 4.22214 Alpha virt. eigenvalues -- 4.23797 4.24002 4.24429 4.25786 4.26970 Alpha virt. eigenvalues -- 4.28871 4.29403 4.35199 4.36862 4.38126 Alpha virt. eigenvalues -- 4.41054 4.43398 4.44497 4.51690 4.52159 Alpha virt. eigenvalues -- 4.54152 4.54828 4.60242 4.60935 5.12021 Alpha virt. eigenvalues -- 5.45300 5.83200 6.90383 7.02739 7.07209 Alpha virt. eigenvalues -- 7.19059 7.36353 23.76618 23.88755 23.95627 Alpha virt. eigenvalues -- 23.98404 24.00605 24.01102 24.06628 24.08396 Alpha virt. eigenvalues -- 24.09151 24.14017 50.00089 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.503115 -0.019132 0.010656 0.032606 0.056948 -0.007937 2 C -0.019132 6.056589 -0.478704 0.245292 -0.128081 0.108502 3 C 0.010656 -0.478704 6.639865 -0.449195 -0.041357 -0.261781 4 C 0.032606 0.245292 -0.449195 5.762121 0.193693 -0.021995 5 C 0.056948 -0.128081 -0.041357 0.193693 5.320873 -0.208547 6 C -0.007937 0.108502 -0.261781 -0.021995 -0.208547 6.237235 7 H -0.029850 -0.006461 -0.003744 0.019035 -0.037835 0.422094 8 H -0.096704 0.031038 0.009335 -0.009174 -0.032228 0.441462 9 H 0.022577 0.007833 0.032675 -0.050101 0.478410 -0.161988 10 O 0.018309 -0.013858 0.041064 -0.061257 0.327456 -0.165518 11 H -0.006043 0.001438 0.013604 -0.047199 0.009081 0.030274 12 H 0.014653 0.037949 -0.116091 0.501180 -0.076079 -0.012815 13 H -0.002165 -0.003309 -0.041978 0.420975 -0.029731 0.012590 14 H -0.028000 0.010272 0.408083 -0.037731 -0.011532 0.019619 15 H 0.003300 -0.024395 0.368850 0.020692 0.008147 -0.003363 16 H -0.071249 0.496552 -0.073749 -0.011267 0.020340 -0.012853 17 C 0.216713 -0.688393 0.478445 -0.188644 0.072508 -0.125165 18 C -0.049230 0.093835 -0.037259 -0.027188 -0.049729 0.029881 19 H -0.007476 -0.011837 0.004327 -0.000074 0.000425 0.001037 20 H 0.002567 0.033513 0.002397 0.000829 -0.000373 0.000787 21 H 0.001169 -0.001715 -0.010407 0.002134 0.000158 0.000587 22 C -0.105262 0.169462 -0.098725 0.063283 0.024411 -0.019460 23 H 0.000388 -0.047125 0.012190 0.003805 0.000485 -0.001577 24 H -0.001969 0.013178 -0.012808 -0.002574 -0.000710 -0.000375 25 H 0.002576 0.022911 0.002987 0.000438 -0.000144 0.000668 26 C -0.032849 0.122791 -0.110875 -0.007988 -0.005873 0.019876 27 H -0.014708 0.015561 -0.003249 0.000010 -0.000635 -0.000951 28 H 0.012821 -0.048653 0.000182 -0.001776 0.000540 0.004839 29 H 0.002571 0.025855 0.002409 0.000549 -0.000207 0.000781 30 H 0.399056 0.023280 -0.043519 0.019923 0.008145 -0.039506 31 H 0.423104 -0.061206 0.018542 -0.012109 0.001863 -0.012698 7 8 9 10 11 12 1 C -0.029850 -0.096704 0.022577 0.018309 -0.006043 0.014653 2 C -0.006461 0.031038 0.007833 -0.013858 0.001438 0.037949 3 C -0.003744 0.009335 0.032675 0.041064 0.013604 -0.116091 4 C 0.019035 -0.009174 -0.050101 -0.061257 -0.047199 0.501180 5 C -0.037835 -0.032228 0.478410 0.327456 0.009081 -0.076079 6 C 0.422094 0.441462 -0.161988 -0.165518 0.030274 -0.012815 7 H 0.581811 -0.037716 -0.007350 0.001136 -0.000907 -0.000091 8 H -0.037716 0.570496 0.008201 0.000147 -0.000737 -0.000275 9 H -0.007350 0.008201 0.654469 -0.056654 -0.007076 0.007447 10 O 0.001136 0.000147 -0.056654 8.107665 0.229592 -0.000252 11 H -0.000907 -0.000737 -0.007076 0.229592 0.518514 -0.000427 12 H -0.000091 -0.000275 0.007447 -0.000252 -0.000427 0.569330 13 H -0.000440 -0.000270 -0.010626 -0.010484 0.009638 -0.041872 14 H -0.000059 -0.000474 -0.001116 0.000241 0.000079 0.007329 15 H 0.000135 -0.000083 -0.000377 -0.000618 -0.000086 -0.006352 16 H 0.000065 0.000113 -0.000720 -0.000666 0.000028 0.000339 17 C -0.002902 -0.000263 0.007133 0.000329 0.000907 -0.006513 18 C -0.000167 0.001271 -0.000008 0.001059 -0.000023 0.000694 19 H -0.000005 0.000004 0.000035 0.000002 0.000000 -0.000004 20 H -0.000003 0.000001 0.000002 0.000000 -0.000000 0.000002 21 H 0.000035 -0.000004 0.000022 0.000002 0.000000 0.000004 22 C -0.000266 0.000707 0.000129 -0.000540 -0.000230 0.000502 23 H -0.000000 0.000002 -0.000001 0.000001 0.000000 0.000015 24 H 0.000000 0.000008 0.000000 0.000000 0.000000 0.000027 25 H -0.000001 -0.000000 -0.000000 0.000000 -0.000000 -0.000006 26 C 0.000784 -0.002331 -0.000249 0.000043 0.000080 0.000707 27 H 0.000006 0.000052 -0.000000 -0.000002 0.000000 0.000009 28 H 0.000010 0.000026 -0.000000 -0.000000 -0.000000 0.000004 29 H -0.000002 -0.000007 -0.000000 0.000000 -0.000000 0.000000 30 H -0.005966 0.007282 -0.000821 -0.000279 -0.000020 -0.000466 31 H -0.006119 -0.007055 -0.000007 -0.000503 0.000041 -0.000064 13 14 15 16 17 18 1 C -0.002165 -0.028000 0.003300 -0.071249 0.216713 -0.049230 2 C -0.003309 0.010272 -0.024395 0.496552 -0.688393 0.093835 3 C -0.041978 0.408083 0.368850 -0.073749 0.478445 -0.037259 4 C 0.420975 -0.037731 0.020692 -0.011267 -0.188644 -0.027188 5 C -0.029731 -0.011532 0.008147 0.020340 0.072508 -0.049729 6 C 0.012590 0.019619 -0.003363 -0.012853 -0.125165 0.029881 7 H -0.000440 -0.000059 0.000135 0.000065 -0.002902 -0.000167 8 H -0.000270 -0.000474 -0.000083 0.000113 -0.000263 0.001271 9 H -0.010626 -0.001116 -0.000377 -0.000720 0.007133 -0.000008 10 O -0.010484 0.000241 -0.000618 -0.000666 0.000329 0.001059 11 H 0.009638 0.000079 -0.000086 0.000028 0.000907 -0.000023 12 H -0.041872 0.007329 -0.006352 0.000339 -0.006513 0.000694 13 H 0.615846 -0.006081 -0.006733 0.000038 0.001444 0.000407 14 H -0.006081 0.594957 -0.042331 0.008077 -0.035960 0.006554 15 H -0.006733 -0.042331 0.610767 -0.007060 -0.011072 -0.010129 16 H 0.000038 0.008077 -0.007060 0.635721 -0.049581 0.008939 17 C 0.001444 -0.035960 -0.011072 -0.049581 5.749453 0.115629 18 C 0.000407 0.006554 -0.010129 0.008939 0.115629 5.542282 19 H 0.000033 -0.001165 -0.000618 -0.000259 -0.014997 0.394620 20 H -0.000003 -0.000044 -0.000117 -0.000223 -0.031546 0.412785 21 H -0.000005 0.000193 0.000106 -0.000248 -0.020867 0.393026 22 C -0.000933 0.003819 0.002099 -0.008345 -0.021906 -0.188476 23 H 0.000028 -0.000129 -0.002057 -0.000000 -0.006603 -0.020807 24 H 0.000014 0.000117 0.000057 0.002901 -0.033600 0.026360 25 H -0.000001 -0.000117 0.000178 -0.000096 -0.025133 -0.013454 26 C -0.000445 -0.001356 -0.001964 -0.006982 0.011313 -0.115377 27 H 0.000001 0.000035 0.000016 0.002903 -0.035366 0.025804 28 H -0.000000 0.000033 0.000019 -0.000014 -0.006739 -0.021116 29 H -0.000001 0.000000 -0.000037 -0.000096 -0.029157 -0.015029 30 H -0.000077 0.000408 -0.000079 0.008016 -0.040295 0.003433 31 H 0.000150 -0.000152 -0.000436 -0.006994 0.012893 -0.006234 19 20 21 22 23 24 1 C -0.007476 0.002567 0.001169 -0.105262 0.000388 -0.001969 2 C -0.011837 0.033513 -0.001715 0.169462 -0.047125 0.013178 3 C 0.004327 0.002397 -0.010407 -0.098725 0.012190 -0.012808 4 C -0.000074 0.000829 0.002134 0.063283 0.003805 -0.002574 5 C 0.000425 -0.000373 0.000158 0.024411 0.000485 -0.000710 6 C 0.001037 0.000787 0.000587 -0.019460 -0.001577 -0.000375 7 H -0.000005 -0.000003 0.000035 -0.000266 -0.000000 0.000000 8 H 0.000004 0.000001 -0.000004 0.000707 0.000002 0.000008 9 H 0.000035 0.000002 0.000022 0.000129 -0.000001 0.000000 10 O 0.000002 0.000000 0.000002 -0.000540 0.000001 0.000000 11 H 0.000000 -0.000000 0.000000 -0.000230 0.000000 0.000000 12 H -0.000004 0.000002 0.000004 0.000502 0.000015 0.000027 13 H 0.000033 -0.000003 -0.000005 -0.000933 0.000028 0.000014 14 H -0.001165 -0.000044 0.000193 0.003819 -0.000129 0.000117 15 H -0.000618 -0.000117 0.000106 0.002099 -0.002057 0.000057 16 H -0.000259 -0.000223 -0.000248 -0.008345 -0.000000 0.002901 17 C -0.014997 -0.031546 -0.020867 -0.021906 -0.006603 -0.033600 18 C 0.394620 0.412785 0.393026 -0.188476 -0.020807 0.026360 19 H 0.567157 -0.030686 -0.032340 -0.006035 0.001952 -0.000124 20 H -0.030686 0.558370 -0.030483 -0.020712 0.000007 -0.000014 21 H -0.032340 -0.030483 0.565278 0.018876 0.000073 -0.000481 22 C -0.006035 -0.020712 0.018876 5.603507 0.412801 0.406338 23 H 0.001952 0.000007 0.000073 0.412801 0.570703 -0.031708 24 H -0.000124 -0.000014 -0.000481 0.406338 -0.031708 0.560028 25 H 0.000174 0.002241 0.000017 0.407453 -0.030462 -0.029746 26 C 0.017457 -0.022336 -0.005204 -0.067943 0.020159 -0.016760 27 H -0.000478 0.000001 -0.000131 -0.017223 -0.000096 0.001159 28 H 0.000073 0.000018 0.001936 0.019506 -0.000495 -0.000089 29 H 0.000021 0.002268 0.000178 -0.022932 0.000248 0.000045 30 H 0.000163 -0.000031 -0.000957 -0.000964 0.000029 0.000031 31 H 0.000077 -0.000135 -0.000613 -0.002398 0.000021 0.000015 25 26 27 28 29 30 1 C 0.002576 -0.032849 -0.014708 0.012821 0.002571 0.399056 2 C 0.022911 0.122791 0.015561 -0.048653 0.025855 0.023280 3 C 0.002987 -0.110875 -0.003249 0.000182 0.002409 -0.043519 4 C 0.000438 -0.007988 0.000010 -0.001776 0.000549 0.019923 5 C -0.000144 -0.005873 -0.000635 0.000540 -0.000207 0.008145 6 C 0.000668 0.019876 -0.000951 0.004839 0.000781 -0.039506 7 H -0.000001 0.000784 0.000006 0.000010 -0.000002 -0.005966 8 H -0.000000 -0.002331 0.000052 0.000026 -0.000007 0.007282 9 H -0.000000 -0.000249 -0.000000 -0.000000 -0.000000 -0.000821 10 O 0.000000 0.000043 -0.000002 -0.000000 0.000000 -0.000279 11 H -0.000000 0.000080 0.000000 -0.000000 -0.000000 -0.000020 12 H -0.000006 0.000707 0.000009 0.000004 0.000000 -0.000466 13 H -0.000001 -0.000445 0.000001 -0.000000 -0.000001 -0.000077 14 H -0.000117 -0.001356 0.000035 0.000033 0.000000 0.000408 15 H 0.000178 -0.001964 0.000016 0.000019 -0.000037 -0.000079 16 H -0.000096 -0.006982 0.002903 -0.000014 -0.000096 0.008016 17 C -0.025133 0.011313 -0.035366 -0.006739 -0.029157 -0.040295 18 C -0.013454 -0.115377 0.025804 -0.021116 -0.015029 0.003433 19 H 0.000174 0.017457 -0.000478 0.000073 0.000021 0.000163 20 H 0.002241 -0.022336 0.000001 0.000018 0.002268 -0.000031 21 H 0.000017 -0.005204 -0.000131 0.001936 0.000178 -0.000957 22 C 0.407453 -0.067943 -0.017223 0.019506 -0.022932 -0.000964 23 H -0.030462 0.020159 -0.000096 -0.000495 0.000248 0.000029 24 H -0.029746 -0.016760 0.001159 -0.000089 0.000045 0.000031 25 H 0.560910 -0.024596 0.000054 0.000249 0.002934 0.000001 26 C -0.024596 5.549393 0.407802 0.414897 0.408536 0.004665 27 H 0.000054 0.407802 0.559548 -0.031506 -0.029848 0.000131 28 H 0.000249 0.414897 -0.031506 0.568451 -0.030396 -0.000210 29 H 0.002934 0.408536 -0.029848 -0.030396 0.561507 -0.000117 30 H 0.000001 0.004665 0.000131 -0.000210 -0.000117 0.595601 31 H -0.000039 -0.007232 0.000182 -0.001996 0.000204 -0.041708 31 1 C 0.423104 2 C -0.061206 3 C 0.018542 4 C -0.012109 5 C 0.001863 6 C -0.012698 7 H -0.006119 8 H -0.007055 9 H -0.000007 10 O -0.000503 11 H 0.000041 12 H -0.000064 13 H 0.000150 14 H -0.000152 15 H -0.000436 16 H -0.006994 17 C 0.012893 18 C -0.006234 19 H 0.000077 20 H -0.000135 21 H -0.000613 22 C -0.002398 23 H 0.000021 24 H 0.000015 25 H -0.000039 26 C -0.007232 27 H 0.000182 28 H -0.001996 29 H 0.000204 30 H -0.041708 31 H 0.606844 Mulliken charges: 1 1 C -0.250554 2 C 0.017017 3 C -0.262171 4 C -0.358288 5 C 0.099578 6 C -0.273703 7 H 0.114773 8 H 0.117175 9 H 0.078163 10 O -0.416416 11 H 0.249472 12 H 0.121118 13 H 0.093990 14 H 0.106429 15 H 0.103540 16 H 0.066367 17 C 0.707934 18 C -0.502352 19 H 0.118541 20 H 0.120916 21 H 0.119661 22 C -0.550539 23 H 0.118155 24 H 0.120681 25 H 0.120005 26 C -0.548143 27 H 0.120924 28 H 0.119387 29 H 0.119721 30 H 0.104854 31 H 0.103763 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041937 2 C 0.083384 3 C -0.052203 4 C -0.143180 5 C 0.177741 6 C -0.041754 10 O -0.166943 17 C 0.707934 18 C -0.143233 22 C -0.191698 26 C -0.188111 APT charges: 1 1 C 0.070783 2 C 0.072614 3 C 0.064410 4 C 0.054300 5 C 0.502936 6 C 0.071835 7 H -0.041377 8 H -0.025999 9 H -0.088608 10 O -0.642354 11 H 0.231804 12 H -0.028980 13 H -0.065691 14 H -0.031828 15 H -0.031562 16 H -0.061174 17 C 0.131412 18 C 0.017875 19 H -0.016344 20 H -0.024959 21 H -0.015309 22 C 0.024331 23 H -0.015181 24 H -0.020370 25 H -0.029987 26 C 0.024313 27 H -0.020124 28 H -0.014253 29 H -0.030047 30 H -0.032713 31 H -0.029753 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.008317 2 C 0.011440 3 C 0.001020 4 C -0.040371 5 C 0.414328 6 C 0.004460 10 O -0.410551 17 C 0.131412 18 C -0.038737 22 C -0.041207 26 C -0.040110 Electronic spatial extent (au): = 2285.0152 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9722 Y= 1.1633 Z= 0.7589 Tot= 1.6954 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.8415 YY= -71.8208 ZZ= -72.9859 XY= 5.8068 XZ= 3.4548 YZ= 0.2530 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6254 YY= 2.3952 ZZ= 1.2302 XY= 5.8068 XZ= 3.4548 YZ= 0.2530 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9317 YYY= -0.1364 ZZZ= -2.1972 XYY= 12.0351 XXY= 26.8653 XXZ= 14.3162 XZZ= 6.9797 YZZ= -0.1187 YYZ= 1.5263 XYZ= 1.0911 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2229.0791 YYYY= -576.1850 ZZZZ= -325.8298 XXXY= 123.8055 XXXZ= 47.9676 YYYX= 2.7518 YYYZ= 0.3748 ZZZX= 5.0123 ZZZY= 0.2408 XXYY= -459.7772 XXZZ= -438.1593 YYZZ= -152.0215 XXYZ= 4.7353 YYXZ= -0.5521 ZZXY= 0.4961 N-N= 6.869534478612D+02 E-N=-2.461999655457D+03 KE= 4.662937946610D+02 Exact polarizability: 142.147 1.044 117.794 -0.141 0.081 108.619 Approx polarizability: 173.569 1.211 168.591 -1.280 0.647 169.423 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 --- 0.0005 0.0006 0.0009 7.3985 8.5809 12.2534 Low frequencies --- 46.5464 78.7962 179.2138 Diagonal vibrational polarizability: 16.9642873 10.2034076 32.8152018 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 -- 46.5230 78.7929 179.2117 Red. masses -- 2.4092 3.7887 2.4220 Frc consts -- 0.0031 0.0139 0.0458 IR Inten -- 0.3457 0.6682 0.8245 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.03 -0.12 -0.01 -0.02 -0.18 0.03 -0.11 -0.03 2 6 0.00 0.02 -0.00 -0.02 -0.00 -0.12 0.00 -0.11 0.00 3 6 0.00 -0.03 0.12 -0.01 0.01 -0.18 -0.03 -0.11 0.04 4 6 -0.00 0.01 0.12 0.02 -0.01 -0.08 -0.06 -0.02 -0.02 5 6 -0.00 -0.03 0.00 -0.05 0.00 0.04 -0.00 0.03 -0.00 6 6 0.00 0.01 -0.12 0.02 0.01 -0.08 0.06 -0.02 0.02 7 1 0.00 -0.02 -0.20 -0.01 -0.00 -0.09 0.10 0.01 0.05 8 1 0.00 0.12 -0.12 0.10 0.07 -0.08 0.10 -0.04 0.02 9 1 -0.00 -0.14 0.00 -0.24 0.00 0.04 -0.01 0.05 -0.00 10 8 -0.00 0.01 -0.01 0.03 0.00 0.28 0.01 0.13 0.01 11 1 0.00 -0.02 0.07 -0.03 0.01 0.33 -0.09 0.21 -0.07 12 1 -0.00 0.12 0.12 0.10 -0.07 -0.08 -0.10 -0.05 -0.03 13 1 -0.00 -0.02 0.20 -0.01 0.00 -0.09 -0.10 0.01 -0.06 14 1 0.01 -0.15 0.13 -0.05 0.09 -0.19 0.02 -0.18 0.04 15 1 -0.01 0.01 0.23 0.02 -0.01 -0.26 -0.09 -0.11 0.12 16 1 0.00 0.12 -0.00 -0.11 0.00 -0.13 0.00 -0.09 0.00 17 6 0.00 0.01 -0.00 0.00 0.00 0.02 0.00 -0.01 0.00 18 6 0.00 0.15 -0.00 0.15 -0.00 0.05 -0.00 0.06 -0.00 19 1 -0.11 0.27 -0.11 0.19 -0.00 0.02 0.19 -0.04 0.01 20 1 0.00 0.03 0.00 0.16 -0.00 0.15 -0.00 0.29 -0.00 21 1 0.12 0.27 0.11 0.19 -0.00 0.02 -0.19 -0.04 -0.01 22 6 -0.02 -0.06 -0.13 -0.07 0.00 0.09 0.14 0.05 -0.03 23 1 0.03 -0.01 -0.28 -0.01 0.00 0.06 0.06 0.02 0.10 24 1 -0.08 -0.22 -0.15 -0.18 0.00 0.06 0.35 0.13 0.02 25 1 -0.01 -0.03 -0.05 -0.06 0.00 0.21 0.12 0.07 -0.25 26 6 0.02 -0.06 0.13 -0.06 -0.00 0.09 -0.14 0.06 0.03 27 1 0.08 -0.21 0.15 -0.18 -0.00 0.06 -0.34 0.13 -0.02 28 1 -0.03 -0.00 0.27 -0.01 0.00 0.06 -0.06 0.01 -0.09 29 1 0.01 -0.03 0.05 -0.06 0.00 0.21 -0.12 0.07 0.24 30 1 -0.01 -0.15 -0.13 -0.06 -0.09 -0.19 -0.01 -0.18 -0.04 31 1 0.01 0.01 -0.23 0.02 0.01 -0.26 0.09 -0.11 -0.11 4 5 6 A A A Frequencies -- 212.6622 219.1220 240.7308 Red. masses -- 1.4645 2.3535 1.4143 Frc consts -- 0.0390 0.0666 0.0483 IR Inten -- 1.5911 1.4394 0.5000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.07 -0.02 0.01 -0.03 -0.03 0.02 -0.07 2 6 0.00 0.02 -0.00 0.00 -0.00 -0.10 -0.00 0.06 0.00 3 6 0.02 -0.03 0.07 -0.03 -0.01 -0.03 0.03 0.02 0.07 4 6 -0.03 -0.03 -0.10 0.02 0.01 0.15 0.00 0.01 -0.05 5 6 -0.00 0.03 0.00 0.04 0.00 0.09 0.00 0.02 -0.00 6 6 0.03 -0.03 0.10 0.02 -0.01 0.15 -0.00 0.01 0.05 7 1 -0.01 0.02 0.26 -0.04 0.01 0.26 -0.04 0.02 0.14 8 1 0.15 -0.16 0.12 0.14 -0.10 0.16 0.08 -0.06 0.06 9 1 -0.00 0.14 0.00 0.19 -0.00 0.09 0.00 0.08 -0.00 10 8 0.00 0.02 0.01 -0.03 0.00 -0.12 -0.00 -0.06 0.00 11 1 -0.04 0.09 -0.13 0.04 -0.03 -0.13 0.05 -0.10 0.02 12 1 -0.15 -0.15 -0.11 0.14 0.10 0.16 -0.08 -0.06 -0.06 13 1 0.01 0.02 -0.25 -0.04 -0.01 0.27 0.04 0.02 -0.14 14 1 0.14 -0.15 0.09 -0.16 -0.01 -0.04 0.13 -0.08 0.08 15 1 -0.02 0.01 0.22 0.02 -0.00 -0.08 -0.00 0.06 0.19 16 1 0.00 0.09 -0.00 0.03 -0.00 -0.10 -0.00 0.13 -0.00 17 6 0.00 0.01 -0.00 0.00 -0.00 -0.06 -0.00 0.01 0.00 18 6 0.00 -0.00 -0.00 0.14 0.00 -0.03 -0.00 0.01 0.00 19 1 -0.19 0.11 -0.04 0.19 -0.01 -0.06 0.27 -0.14 0.06 20 1 0.00 -0.24 0.00 0.15 0.01 0.07 -0.00 0.34 -0.00 21 1 0.20 0.11 0.04 0.17 -0.00 -0.06 -0.27 -0.14 -0.06 22 6 -0.02 0.02 0.03 -0.07 -0.01 -0.01 -0.06 -0.03 -0.02 23 1 0.14 0.03 -0.10 0.06 0.01 -0.14 -0.28 -0.03 0.12 24 1 -0.22 -0.08 -0.02 -0.29 -0.10 -0.06 0.12 0.10 0.03 25 1 -0.01 0.11 0.24 -0.05 0.03 0.22 -0.07 -0.20 -0.22 26 6 0.02 0.02 -0.03 -0.07 0.01 -0.00 0.06 -0.03 0.02 27 1 0.21 -0.07 0.02 -0.31 0.11 -0.07 -0.11 0.09 -0.03 28 1 -0.14 0.03 0.09 0.08 -0.01 -0.15 0.28 -0.03 -0.11 29 1 0.01 0.11 -0.24 -0.06 -0.04 0.25 0.07 -0.19 0.21 30 1 -0.15 -0.15 -0.09 -0.15 0.01 -0.04 -0.12 -0.08 -0.08 31 1 0.02 0.01 -0.22 0.03 0.00 -0.08 0.00 0.06 -0.19 7 8 9 A A A Frequencies -- 259.0033 263.2870 271.0578 Red. masses -- 1.4939 1.0269 1.2143 Frc consts -- 0.0590 0.0419 0.0526 IR Inten -- 1.6438 0.3032 81.5720 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.04 -0.01 0.00 -0.00 0.01 -0.01 -0.03 2 6 0.01 0.00 -0.03 0.00 0.00 -0.00 -0.01 -0.01 -0.01 3 6 -0.04 0.02 -0.04 0.00 0.01 -0.00 -0.00 -0.01 -0.03 4 6 -0.03 0.01 0.04 0.00 0.01 0.01 0.01 0.01 0.00 5 6 -0.05 -0.00 0.03 -0.01 0.00 0.00 0.03 0.02 0.00 6 6 -0.03 -0.02 0.03 -0.01 0.00 -0.00 0.03 0.01 0.04 7 1 -0.04 -0.00 0.07 -0.00 0.00 -0.01 0.02 0.03 0.09 8 1 0.02 -0.04 0.04 -0.01 0.01 -0.00 0.08 -0.03 0.04 9 1 -0.02 -0.01 0.03 -0.01 -0.00 0.00 0.08 0.03 0.00 10 8 -0.08 -0.00 -0.03 -0.01 0.01 0.00 0.02 0.01 -0.06 11 1 -0.11 0.08 -0.19 -0.02 0.04 -0.04 0.29 -0.44 0.73 12 1 0.03 0.04 0.05 0.01 0.02 0.01 0.03 0.01 0.00 13 1 -0.03 -0.01 0.09 -0.00 0.00 0.02 -0.01 0.02 -0.00 14 1 -0.10 0.07 -0.05 0.00 0.01 -0.00 -0.03 0.02 -0.03 15 1 -0.03 -0.01 -0.11 0.01 0.01 -0.00 -0.00 -0.01 -0.05 16 1 0.00 -0.00 -0.03 0.00 0.01 -0.00 -0.03 -0.01 -0.02 17 6 0.04 0.00 -0.01 0.00 -0.00 -0.00 -0.02 -0.01 0.01 18 6 0.09 0.00 0.01 0.01 -0.02 0.00 -0.05 -0.01 0.00 19 1 0.07 0.02 -0.02 0.37 -0.25 0.11 -0.08 -0.00 0.01 20 1 0.09 -0.04 0.05 0.01 0.40 0.00 -0.06 -0.02 -0.04 21 1 0.14 0.02 0.00 -0.35 -0.25 -0.11 -0.06 -0.00 0.01 22 6 0.06 0.03 0.02 0.01 -0.00 -0.01 0.00 0.01 0.02 23 1 -0.19 -0.02 0.29 0.20 0.02 -0.18 -0.04 -0.01 0.09 24 1 0.37 0.26 0.11 -0.18 -0.15 -0.06 0.07 0.07 0.04 25 1 0.04 -0.12 -0.31 0.03 0.12 0.20 -0.00 -0.00 -0.05 26 6 0.07 -0.03 0.02 -0.00 -0.01 0.01 -0.03 -0.01 0.02 27 1 0.33 -0.23 0.10 0.22 -0.17 0.07 0.08 -0.12 0.06 28 1 -0.14 0.02 0.25 -0.21 0.02 0.20 -0.15 0.01 0.14 29 1 0.05 0.08 -0.27 -0.02 0.13 -0.23 -0.04 0.07 -0.10 30 1 -0.09 -0.06 -0.05 -0.01 0.00 -0.00 -0.04 -0.05 -0.04 31 1 -0.04 0.01 -0.10 -0.01 0.01 -0.00 0.04 -0.00 -0.08 10 11 12 A A A Frequencies -- 280.0295 319.1118 328.6415 Red. masses -- 2.0725 2.7811 1.9032 Frc consts -- 0.0958 0.1669 0.1211 IR Inten -- 20.1220 6.0649 0.9088 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 0.07 0.01 -0.03 0.04 -0.02 -0.05 -0.07 2 6 0.02 -0.01 0.02 -0.00 -0.02 -0.00 0.01 -0.00 0.02 3 6 -0.03 -0.01 0.07 -0.01 -0.04 -0.02 -0.02 0.05 -0.07 4 6 -0.08 0.03 -0.04 -0.03 -0.12 0.02 -0.02 0.01 0.01 5 6 -0.10 0.02 -0.04 0.00 -0.10 -0.01 -0.06 -0.00 0.02 6 6 -0.07 -0.00 -0.02 0.02 -0.12 -0.02 -0.01 -0.02 0.01 7 1 -0.01 0.02 -0.03 -0.02 -0.14 -0.01 -0.00 -0.00 0.04 8 1 -0.13 -0.01 -0.03 -0.01 -0.14 -0.02 0.05 -0.02 0.02 9 1 -0.14 0.02 -0.04 0.00 -0.17 -0.01 -0.04 -0.01 0.02 10 8 -0.09 0.00 0.01 0.01 0.17 -0.02 -0.08 0.01 -0.03 11 1 0.07 -0.29 0.55 -0.08 0.11 0.29 -0.04 -0.04 0.04 12 1 -0.15 0.01 -0.05 -0.00 -0.13 0.03 0.04 0.00 0.02 13 1 -0.03 0.02 -0.09 0.01 -0.14 0.02 -0.00 -0.01 0.04 14 1 0.06 -0.10 0.08 -0.05 0.01 -0.03 -0.11 0.20 -0.08 15 1 -0.09 0.01 0.18 0.02 -0.05 -0.08 0.01 -0.02 -0.24 16 1 0.09 -0.01 0.03 0.00 -0.05 0.00 -0.04 -0.00 0.02 17 6 0.05 -0.00 -0.02 -0.00 0.03 -0.00 0.04 0.00 0.06 18 6 0.18 -0.01 0.00 0.01 0.15 -0.00 -0.10 0.01 0.03 19 1 0.22 -0.00 -0.04 0.15 0.14 -0.10 -0.16 0.01 0.08 20 1 0.20 -0.03 0.13 0.01 0.35 0.01 -0.12 0.01 -0.11 21 1 0.26 0.00 -0.04 -0.12 0.15 0.08 -0.17 0.01 0.09 22 6 0.07 -0.02 -0.05 -0.14 0.01 0.08 0.12 0.01 0.03 23 1 0.16 0.01 -0.16 -0.22 0.01 0.14 0.36 0.02 -0.14 24 1 -0.02 -0.13 -0.07 -0.23 0.13 0.07 -0.04 -0.16 -0.02 25 1 0.07 0.06 0.04 -0.12 -0.13 0.16 0.13 0.21 0.22 26 6 0.04 0.02 -0.04 0.12 0.02 -0.09 0.13 -0.01 0.02 27 1 -0.04 0.11 -0.07 0.23 0.11 -0.07 -0.03 0.17 -0.03 28 1 0.11 -0.01 -0.15 0.17 0.01 -0.13 0.37 -0.02 -0.15 29 1 0.05 -0.02 0.04 0.11 -0.10 -0.19 0.14 -0.22 0.21 30 1 0.05 0.08 0.08 0.06 0.04 0.04 -0.10 -0.20 -0.08 31 1 -0.07 -0.01 0.16 -0.03 -0.05 0.12 0.01 0.01 -0.23 13 14 15 A A A Frequencies -- 356.4110 387.7167 443.9628 Red. masses -- 2.7005 2.0287 2.6395 Frc consts -- 0.2021 0.1797 0.3065 IR Inten -- 4.2358 0.0202 0.0395 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 -0.02 0.00 -0.05 -0.03 -0.00 -0.12 0.04 2 6 -0.00 0.12 0.00 -0.01 0.00 0.09 0.01 -0.08 0.00 3 6 0.03 0.09 0.02 0.00 0.05 -0.03 0.01 -0.11 -0.04 4 6 0.01 -0.12 0.00 0.02 -0.00 0.00 0.01 0.03 -0.00 5 6 -0.00 -0.12 -0.00 0.01 0.00 0.03 -0.01 0.03 -0.01 6 6 -0.01 -0.12 -0.00 0.02 0.00 0.00 -0.00 0.01 0.00 7 1 -0.15 -0.15 0.11 0.03 -0.00 -0.03 0.09 0.04 -0.05 8 1 0.03 -0.22 0.01 0.04 0.05 0.00 -0.06 0.05 -0.00 9 1 0.00 -0.16 -0.00 0.04 -0.00 0.03 -0.01 0.05 -0.01 10 8 0.01 0.15 -0.01 0.00 0.00 -0.02 -0.00 0.00 0.00 11 1 -0.13 0.16 0.18 0.02 -0.01 -0.02 0.02 -0.01 0.01 12 1 -0.03 -0.21 -0.00 0.03 -0.05 0.00 0.07 0.11 0.01 13 1 0.14 -0.15 -0.10 0.03 0.00 -0.03 -0.08 0.03 0.10 14 1 0.01 0.13 0.02 -0.03 0.24 -0.04 0.00 -0.13 -0.04 15 1 0.13 0.13 -0.02 0.01 -0.01 -0.20 -0.07 -0.14 -0.01 16 1 0.00 0.16 0.00 -0.06 0.00 0.09 0.01 -0.16 0.00 17 6 0.00 0.04 0.00 -0.01 0.00 0.10 0.01 0.16 -0.00 18 6 0.00 -0.14 0.00 0.03 0.00 0.13 -0.00 -0.09 -0.00 19 1 -0.08 -0.19 0.16 0.07 -0.00 0.10 -0.07 -0.21 0.25 20 1 0.00 -0.28 0.00 0.04 0.00 0.21 -0.00 -0.23 -0.01 21 1 0.08 -0.20 -0.16 0.07 0.00 0.10 0.05 -0.21 -0.25 22 6 0.03 0.01 -0.10 -0.03 -0.12 -0.09 -0.12 0.11 -0.10 23 1 0.01 0.04 -0.14 -0.19 0.01 -0.22 -0.26 0.21 -0.21 24 1 0.15 -0.08 -0.08 0.11 -0.30 -0.07 -0.14 0.02 -0.11 25 1 0.02 0.03 -0.22 -0.04 -0.22 -0.25 -0.11 -0.05 -0.10 26 6 -0.03 0.01 0.10 -0.03 0.12 -0.09 0.12 0.12 0.10 27 1 -0.15 -0.07 0.08 0.11 0.29 -0.07 0.13 0.02 0.11 28 1 -0.01 0.04 0.14 -0.19 -0.01 -0.23 0.23 0.21 0.21 29 1 -0.02 0.03 0.21 -0.04 0.22 -0.25 0.11 -0.02 0.11 30 1 -0.01 0.13 -0.02 -0.03 -0.24 -0.04 0.00 -0.14 0.04 31 1 -0.13 0.13 0.03 0.02 0.01 -0.20 0.07 -0.14 0.01 16 17 18 A A A Frequencies -- 448.0776 469.2187 487.8739 Red. masses -- 2.2257 2.0452 3.3503 Frc consts -- 0.2633 0.2653 0.4698 IR Inten -- 0.3019 3.7917 1.6774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.01 -0.05 0.08 -0.03 -0.20 -0.06 0.04 2 6 -0.10 -0.00 -0.02 -0.08 -0.00 -0.10 -0.00 -0.03 0.00 3 6 -0.05 -0.07 -0.01 -0.04 -0.08 -0.03 0.20 -0.06 -0.04 4 6 -0.04 -0.13 0.00 -0.01 0.05 0.02 0.20 0.04 -0.03 5 6 0.08 0.00 0.14 0.03 -0.00 -0.10 0.00 0.02 0.01 6 6 -0.03 0.13 -0.00 -0.02 -0.04 0.02 -0.20 0.06 0.04 7 1 -0.07 -0.02 -0.28 -0.12 0.01 0.27 -0.16 0.01 -0.13 8 1 -0.08 0.42 -0.02 0.06 -0.32 0.04 -0.35 0.15 0.02 9 1 0.19 -0.00 0.13 -0.02 0.01 -0.10 0.01 0.04 0.01 10 8 0.05 0.00 -0.04 0.09 -0.01 0.03 0.00 0.13 -0.01 11 1 0.10 -0.03 -0.04 0.02 0.05 0.00 -0.09 0.14 0.12 12 1 -0.09 -0.43 -0.02 0.07 0.33 0.03 0.35 0.10 -0.02 13 1 -0.08 0.01 -0.29 -0.11 -0.01 0.29 0.16 0.00 0.10 14 1 -0.07 -0.06 -0.01 -0.02 -0.29 -0.02 0.33 -0.17 -0.02 15 1 0.04 -0.03 -0.02 -0.05 -0.00 0.16 0.16 -0.02 0.12 16 1 -0.13 -0.01 -0.02 -0.19 -0.00 -0.11 -0.00 -0.09 0.00 17 6 -0.08 0.01 0.01 -0.05 -0.00 0.07 -0.00 -0.03 -0.00 18 6 0.04 -0.01 0.04 -0.02 0.00 0.12 0.00 -0.00 -0.00 19 1 0.10 -0.02 0.01 -0.00 0.00 0.10 -0.01 0.04 -0.06 20 1 0.06 -0.01 0.18 -0.01 0.00 0.15 0.00 -0.01 0.00 21 1 0.11 -0.01 -0.02 -0.00 0.00 0.11 0.02 0.04 0.05 22 6 0.04 0.06 -0.03 0.05 -0.01 -0.02 0.02 -0.04 0.02 23 1 0.14 0.03 -0.05 0.10 0.01 -0.09 0.03 -0.07 0.06 24 1 0.10 -0.00 -0.02 0.16 -0.13 -0.01 0.05 -0.01 0.03 25 1 0.03 0.20 -0.09 0.04 0.10 -0.13 0.01 -0.02 -0.00 26 6 0.05 -0.04 -0.02 0.05 0.00 -0.03 -0.02 -0.05 -0.02 27 1 0.12 0.01 -0.01 0.16 0.13 -0.01 -0.05 -0.02 -0.03 28 1 0.17 0.00 -0.02 0.10 -0.01 -0.10 -0.03 -0.07 -0.06 29 1 0.04 -0.20 -0.07 0.04 -0.11 -0.12 -0.02 -0.03 0.00 30 1 -0.05 0.05 -0.01 -0.03 0.28 -0.02 -0.33 -0.18 0.02 31 1 0.06 0.01 -0.01 -0.05 0.00 0.16 -0.14 -0.02 -0.13 19 20 21 A A A Frequencies -- 512.2964 579.4840 757.7319 Red. masses -- 2.4328 2.9986 2.8653 Frc consts -- 0.3762 0.5933 0.9693 IR Inten -- 3.1546 6.7375 1.2218 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.09 0.03 -0.13 0.00 0.02 -0.02 -0.10 0.03 2 6 -0.05 0.00 0.15 0.01 0.00 -0.00 0.14 0.00 -0.17 3 6 -0.04 0.09 0.03 -0.13 -0.00 0.02 -0.02 0.10 0.03 4 6 -0.00 0.05 0.00 -0.11 -0.01 0.02 -0.03 0.09 0.01 5 6 0.04 -0.00 -0.09 0.08 -0.00 -0.05 0.01 -0.00 0.04 6 6 -0.01 -0.05 0.01 -0.11 0.02 0.02 -0.02 -0.09 0.02 7 1 0.01 -0.01 0.08 -0.14 -0.05 -0.09 0.12 -0.14 -0.27 8 1 -0.05 -0.17 0.01 -0.25 0.04 0.00 -0.22 0.15 -0.02 9 1 0.03 0.00 -0.09 0.14 0.01 -0.05 0.08 -0.00 0.04 10 8 0.12 -0.01 0.02 0.19 -0.01 0.01 0.05 0.00 -0.01 11 1 0.05 0.04 0.00 0.11 0.05 0.00 0.04 0.01 -0.01 12 1 -0.05 0.18 0.00 -0.24 -0.02 0.00 -0.21 -0.14 -0.01 13 1 0.01 0.01 0.09 -0.14 0.05 -0.08 0.12 0.13 -0.27 14 1 -0.07 0.37 0.01 -0.25 0.12 0.00 -0.14 -0.07 0.02 15 1 -0.01 0.00 -0.21 -0.11 -0.06 -0.15 -0.10 0.09 0.10 16 1 0.03 0.00 0.15 0.08 -0.00 0.00 0.22 -0.00 -0.16 17 6 -0.12 -0.00 -0.05 0.16 -0.00 -0.02 0.06 -0.00 -0.02 18 6 0.06 -0.00 -0.03 0.02 -0.00 -0.09 -0.02 0.00 0.20 19 1 0.18 -0.01 -0.12 -0.10 0.01 -0.01 -0.13 0.01 0.28 20 1 0.09 0.00 0.23 -0.01 -0.00 -0.32 -0.05 0.00 0.03 21 1 0.18 0.01 -0.12 -0.10 -0.01 -0.01 -0.13 -0.00 0.28 22 6 -0.02 0.11 -0.03 0.05 -0.10 0.05 -0.04 0.10 -0.05 23 1 0.13 0.03 0.02 -0.08 -0.05 0.04 -0.07 0.12 -0.07 24 1 -0.01 0.13 -0.03 -0.06 -0.06 0.03 -0.07 0.12 -0.06 25 1 -0.02 0.27 -0.02 0.06 -0.28 0.14 -0.03 0.07 -0.04 26 6 -0.02 -0.11 -0.03 0.05 0.10 0.05 -0.04 -0.10 -0.05 27 1 -0.01 -0.13 -0.03 -0.06 0.06 0.03 -0.07 -0.12 -0.06 28 1 0.13 -0.03 0.02 -0.08 0.05 0.04 -0.07 -0.12 -0.07 29 1 -0.03 -0.27 -0.02 0.06 0.28 0.14 -0.04 -0.07 -0.04 30 1 -0.08 -0.37 0.01 -0.26 -0.12 -0.00 -0.15 0.06 0.03 31 1 -0.01 -0.00 -0.22 -0.10 0.06 -0.16 -0.10 -0.08 0.08 22 23 24 A A A Frequencies -- 797.0838 799.9327 870.6600 Red. masses -- 1.4648 2.6892 2.1695 Frc consts -- 0.5483 1.0139 0.9690 IR Inten -- 0.4034 1.0275 0.4600 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.07 0.04 0.14 0.00 -0.04 0.04 -0.06 2 6 -0.00 0.06 -0.00 0.10 0.00 0.07 -0.03 0.00 0.15 3 6 -0.05 0.04 -0.07 0.03 -0.14 0.00 -0.04 -0.04 -0.07 4 6 -0.05 -0.03 -0.06 -0.04 -0.12 0.02 -0.02 0.08 -0.06 5 6 0.00 -0.06 0.00 -0.02 -0.00 -0.11 0.03 -0.00 0.14 6 6 0.05 -0.03 0.06 -0.03 0.12 0.02 -0.02 -0.09 -0.06 7 1 0.12 -0.15 -0.28 -0.11 0.15 0.17 -0.24 -0.17 0.04 8 1 -0.20 0.25 0.02 -0.06 -0.08 0.03 0.26 -0.04 -0.04 9 1 0.01 0.05 0.00 -0.09 0.01 -0.10 0.08 -0.01 0.14 10 8 -0.00 -0.00 -0.00 -0.03 -0.00 0.02 0.02 0.01 -0.02 11 1 -0.04 0.01 0.03 -0.08 0.01 0.05 0.10 -0.03 -0.06 12 1 0.20 0.24 -0.02 -0.05 0.11 0.02 0.27 0.02 -0.03 13 1 -0.11 -0.15 0.29 -0.12 -0.16 0.20 -0.22 0.16 0.03 14 1 0.19 -0.29 -0.03 -0.10 0.12 -0.02 0.25 -0.10 -0.04 15 1 -0.10 0.18 0.32 0.11 -0.22 -0.28 -0.27 -0.07 0.13 16 1 -0.01 -0.09 -0.00 0.19 -0.00 0.07 -0.10 -0.01 0.14 17 6 -0.00 -0.00 0.00 0.10 -0.00 -0.02 0.10 0.00 0.03 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.11 0.02 -0.00 -0.00 19 1 0.00 0.00 -0.01 -0.08 0.00 0.17 -0.03 0.00 0.03 20 1 0.00 -0.01 0.00 -0.02 0.00 -0.03 0.01 -0.00 -0.11 21 1 0.00 0.00 -0.00 -0.08 -0.00 0.17 -0.03 -0.00 0.03 22 6 0.00 -0.00 0.00 -0.03 0.10 -0.06 0.01 0.07 -0.03 23 1 0.02 -0.01 0.00 -0.13 0.14 -0.06 -0.14 0.15 -0.07 24 1 0.01 -0.01 0.01 -0.14 0.16 -0.08 -0.13 0.08 -0.06 25 1 0.00 0.02 -0.00 -0.02 -0.05 0.03 0.02 -0.11 0.07 26 6 -0.00 0.00 -0.00 -0.03 -0.10 -0.05 0.00 -0.07 -0.03 27 1 -0.01 -0.00 -0.00 -0.14 -0.16 -0.08 -0.13 -0.09 -0.06 28 1 -0.01 -0.00 0.00 -0.13 -0.14 -0.06 -0.14 -0.15 -0.07 29 1 -0.00 0.01 -0.00 -0.02 0.05 0.03 0.02 0.11 0.07 30 1 -0.18 -0.29 0.03 -0.10 -0.13 -0.02 0.24 0.07 -0.03 31 1 0.10 0.17 -0.31 0.12 0.23 -0.30 -0.27 0.08 0.11 25 26 27 A A A Frequencies -- 914.9033 919.8628 929.8250 Red. masses -- 1.4440 2.1849 1.8115 Frc consts -- 0.7121 1.0892 0.9228 IR Inten -- 5.0317 2.6797 0.4004 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 -0.04 0.01 0.10 -0.02 -0.00 -0.00 0.01 2 6 -0.01 0.07 -0.00 0.17 0.01 0.02 -0.00 0.01 -0.00 3 6 0.06 -0.05 0.04 0.03 -0.11 -0.02 0.00 -0.00 -0.01 4 6 -0.06 -0.06 -0.04 -0.04 0.08 -0.01 -0.01 -0.00 0.01 5 6 -0.00 0.05 -0.00 0.03 0.00 0.05 -0.00 0.00 -0.00 6 6 0.06 -0.05 0.04 -0.02 -0.09 -0.01 0.01 0.00 -0.01 7 1 0.21 -0.10 -0.26 -0.14 -0.20 -0.12 0.02 0.03 0.03 8 1 0.01 0.28 0.02 -0.09 0.02 -0.02 0.02 -0.04 -0.01 9 1 0.01 0.31 -0.00 0.04 0.01 0.05 -0.00 -0.04 -0.00 10 8 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 11 1 0.08 -0.04 -0.03 0.04 -0.02 -0.02 0.01 -0.00 -0.01 12 1 -0.01 0.29 -0.02 -0.09 0.02 -0.02 -0.02 -0.04 0.01 13 1 -0.19 -0.12 0.27 -0.17 0.19 -0.09 -0.01 0.02 -0.03 14 1 0.05 0.26 0.02 -0.03 0.03 -0.03 -0.02 -0.05 -0.01 15 1 0.17 -0.09 -0.22 -0.10 -0.24 -0.17 0.00 0.02 0.03 16 1 -0.01 0.31 -0.00 0.26 0.02 0.03 -0.00 -0.03 -0.00 17 6 0.01 0.02 0.00 -0.10 0.00 -0.07 0.00 0.16 -0.00 18 6 0.00 0.01 -0.00 -0.08 0.00 0.03 0.00 0.09 0.00 19 1 -0.01 -0.00 0.03 0.15 -0.03 -0.10 -0.07 -0.11 0.41 20 1 0.00 -0.01 -0.02 -0.02 -0.00 0.45 0.00 -0.16 -0.00 21 1 -0.00 -0.01 -0.02 0.16 0.02 -0.12 0.07 -0.11 -0.40 22 6 0.00 -0.01 0.01 0.01 -0.08 0.01 0.10 -0.07 0.07 23 1 0.01 -0.01 -0.00 0.14 -0.20 0.15 -0.17 0.10 -0.07 24 1 0.03 -0.03 0.01 0.02 0.06 0.02 -0.03 -0.18 0.04 25 1 -0.00 0.00 -0.02 -0.00 0.07 0.03 0.12 -0.39 0.14 26 6 -0.00 -0.02 -0.01 0.00 0.08 0.00 -0.10 -0.07 -0.07 27 1 -0.04 -0.03 -0.02 0.01 -0.07 0.01 0.03 -0.19 -0.04 28 1 -0.03 -0.03 -0.01 0.14 0.20 0.15 0.17 0.10 0.07 29 1 0.00 0.02 0.02 -0.00 -0.08 0.03 -0.12 -0.39 -0.13 30 1 -0.04 0.26 -0.02 -0.04 -0.01 -0.03 0.02 -0.05 0.01 31 1 -0.17 -0.11 0.24 -0.13 0.23 -0.14 0.01 0.01 -0.02 28 29 30 A A A Frequencies -- 933.4456 960.2331 966.5572 Red. masses -- 1.8409 1.2495 1.8231 Frc consts -- 0.9451 0.6788 1.0035 IR Inten -- 0.7465 0.6906 4.5164 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.00 -0.02 -0.01 0.03 -0.07 -0.03 0.09 2 6 0.08 0.00 -0.01 -0.00 0.03 -0.00 -0.01 0.11 -0.00 3 6 0.02 -0.05 0.00 0.02 -0.01 -0.02 0.06 -0.04 -0.08 4 6 -0.01 0.05 0.01 -0.02 -0.01 0.02 -0.05 -0.02 0.09 5 6 0.02 -0.00 -0.00 0.00 0.03 -0.00 0.00 0.08 -0.01 6 6 -0.01 -0.05 0.01 0.02 -0.01 -0.03 0.07 -0.03 -0.09 7 1 -0.01 -0.10 -0.10 0.07 0.05 0.03 0.26 0.17 0.11 8 1 -0.13 0.02 -0.01 0.02 -0.06 -0.02 0.06 -0.24 -0.08 9 1 0.01 -0.00 0.00 -0.01 -0.02 -0.00 -0.03 -0.13 -0.01 10 8 -0.02 0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.01 11 1 -0.00 -0.00 -0.00 0.05 -0.02 -0.03 0.16 -0.07 -0.09 12 1 -0.13 -0.02 -0.00 -0.03 -0.06 0.02 -0.09 -0.21 0.07 13 1 -0.02 0.11 -0.11 -0.06 0.04 -0.03 -0.22 0.16 -0.11 14 1 -0.10 0.01 -0.01 -0.01 -0.07 -0.02 0.01 -0.20 -0.07 15 1 -0.02 -0.12 -0.11 0.09 0.05 0.02 0.24 0.12 0.06 16 1 0.02 0.00 -0.01 -0.00 -0.05 -0.00 -0.01 -0.11 -0.00 17 6 -0.03 0.00 0.14 0.00 0.00 -0.00 0.00 0.02 -0.00 18 6 0.06 -0.00 -0.13 0.00 0.07 0.00 0.00 -0.03 0.00 19 1 -0.07 0.02 -0.05 -0.05 -0.10 0.33 0.02 0.05 -0.15 20 1 0.03 -0.00 -0.34 0.00 -0.15 -0.00 0.00 0.08 -0.01 21 1 -0.07 -0.02 -0.06 0.04 -0.10 -0.32 -0.03 0.05 0.17 22 6 -0.05 0.06 0.05 -0.02 -0.04 -0.06 -0.02 -0.01 0.04 23 1 -0.02 0.18 -0.21 0.17 -0.27 0.26 0.04 0.04 -0.09 24 1 0.21 -0.31 0.09 -0.08 0.34 -0.05 0.15 -0.19 0.07 25 1 -0.08 0.18 -0.23 -0.01 0.14 0.11 -0.04 0.09 -0.13 26 6 -0.05 -0.06 0.05 0.02 -0.04 0.06 0.03 -0.01 -0.04 27 1 0.21 0.31 0.08 0.08 0.34 0.05 -0.16 -0.21 -0.07 28 1 -0.02 -0.18 -0.21 -0.18 -0.27 -0.26 -0.04 0.04 0.09 29 1 -0.08 -0.19 -0.23 0.01 0.15 -0.11 0.04 0.11 0.14 30 1 -0.10 -0.01 -0.01 -0.00 -0.07 0.02 -0.05 -0.21 0.08 31 1 -0.03 0.12 -0.11 -0.08 0.05 -0.03 -0.22 0.13 -0.09 31 32 33 A A A Frequencies -- 991.7287 1026.3227 1038.1815 Red. masses -- 2.7515 1.5369 1.5358 Frc consts -- 1.5944 0.9538 0.9753 IR Inten -- 12.5760 2.3545 4.6930 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.09 -0.04 0.07 -0.01 -0.03 0.04 -0.04 -0.00 2 6 0.15 0.01 -0.00 -0.01 0.01 -0.01 0.01 0.05 0.01 3 6 0.06 0.08 -0.06 0.07 0.01 -0.03 -0.08 -0.05 0.01 4 6 -0.15 -0.08 0.00 -0.05 0.03 0.05 0.06 0.03 -0.03 5 6 -0.13 0.00 0.07 -0.02 -0.01 -0.03 -0.02 -0.05 0.00 6 6 -0.13 0.10 -0.01 -0.04 -0.01 0.05 -0.02 0.03 0.03 7 1 -0.21 0.18 0.25 -0.01 -0.05 -0.07 0.01 0.05 0.03 8 1 0.18 -0.04 0.03 -0.20 0.04 0.04 -0.02 0.02 0.03 9 1 -0.03 -0.01 0.06 0.03 -0.03 -0.02 -0.00 -0.08 -0.00 10 8 0.13 -0.01 -0.04 0.02 -0.01 0.00 0.01 -0.00 -0.01 11 1 0.04 0.04 0.01 -0.07 0.03 0.04 -0.13 0.06 0.07 12 1 0.13 0.03 0.04 -0.21 -0.03 0.03 0.11 -0.03 -0.03 13 1 -0.26 -0.13 0.24 -0.04 0.08 -0.09 0.10 0.00 -0.04 14 1 0.33 -0.05 -0.03 0.00 -0.06 -0.03 -0.11 -0.01 0.00 15 1 0.04 0.15 0.15 0.13 0.05 0.01 -0.21 -0.14 -0.04 16 1 0.25 -0.01 0.00 -0.30 0.01 -0.03 0.02 0.16 0.01 17 6 -0.03 0.00 0.01 0.02 0.00 0.06 -0.00 0.06 -0.00 18 6 -0.01 0.00 -0.01 -0.09 0.00 -0.05 -0.00 0.05 -0.00 19 1 0.01 -0.00 -0.03 0.21 -0.04 -0.21 -0.02 -0.05 0.19 20 1 -0.01 0.00 0.03 -0.01 -0.00 0.43 0.00 -0.06 0.01 21 1 0.02 0.00 -0.03 0.22 0.03 -0.23 0.03 -0.05 -0.20 22 6 -0.04 -0.01 0.03 0.04 0.04 0.00 -0.06 -0.04 0.06 23 1 0.08 -0.03 -0.02 -0.17 0.16 -0.08 0.20 -0.08 -0.04 24 1 0.12 -0.11 0.06 -0.10 -0.02 -0.03 0.27 -0.22 0.12 25 1 -0.06 0.17 -0.12 0.06 -0.22 0.08 -0.10 0.33 -0.21 26 6 -0.03 0.01 0.02 0.05 -0.05 -0.00 0.06 -0.04 -0.06 27 1 0.09 0.08 0.04 -0.13 -0.01 -0.05 -0.26 -0.21 -0.12 28 1 0.05 0.01 -0.02 -0.20 -0.18 -0.08 -0.20 -0.08 0.03 29 1 -0.05 -0.13 -0.09 0.07 0.26 0.10 0.10 0.32 0.20 30 1 0.32 0.03 -0.01 -0.00 0.07 -0.03 0.07 0.02 0.00 31 1 -0.00 -0.14 0.15 0.14 -0.07 0.02 0.09 -0.08 0.05 34 35 36 A A A Frequencies -- 1043.1492 1070.0492 1080.4848 Red. masses -- 1.7799 1.5218 2.0806 Frc consts -- 1.1411 1.0266 1.4311 IR Inten -- 12.0702 38.1894 36.8567 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.01 -0.01 -0.00 0.00 -0.01 0.08 -0.10 0.01 2 6 -0.10 0.00 -0.01 0.03 -0.06 -0.02 0.03 0.13 -0.02 3 6 0.10 0.01 -0.01 -0.03 0.06 0.02 -0.11 -0.03 -0.00 4 6 -0.07 0.05 0.01 0.02 -0.08 -0.00 0.06 -0.06 -0.02 5 6 0.09 -0.01 0.01 0.09 0.09 -0.01 0.12 0.07 -0.02 6 6 -0.08 -0.04 0.02 -0.05 -0.03 -0.03 -0.10 -0.00 -0.02 7 1 -0.34 -0.21 -0.03 -0.32 -0.17 -0.01 -0.01 0.09 0.08 8 1 -0.18 -0.08 0.01 0.13 0.01 -0.02 -0.35 -0.31 -0.03 9 1 0.11 -0.01 0.01 0.06 0.43 -0.01 0.09 -0.07 -0.01 10 8 -0.05 0.01 0.02 -0.05 0.02 0.03 -0.07 0.02 0.04 11 1 -0.01 -0.01 0.00 0.24 -0.11 -0.11 0.17 -0.08 -0.10 12 1 -0.19 0.10 -0.00 -0.10 0.15 -0.00 0.38 -0.14 0.00 13 1 -0.27 0.18 -0.03 0.20 -0.23 0.11 -0.21 0.06 0.04 14 1 0.12 0.11 -0.01 -0.20 -0.12 0.01 0.03 0.00 0.00 15 1 0.27 0.08 -0.04 0.10 0.15 0.08 -0.11 -0.01 0.03 16 1 -0.11 0.00 -0.01 0.07 -0.33 -0.01 0.09 0.46 -0.01 17 6 0.01 0.01 -0.03 0.00 0.01 0.01 0.00 -0.01 0.00 18 6 0.06 0.01 0.03 -0.03 0.02 -0.01 -0.03 -0.02 -0.01 19 1 -0.15 0.02 0.18 0.04 -0.03 0.02 0.06 0.01 -0.13 20 1 0.01 -0.01 -0.31 -0.01 -0.02 0.12 -0.01 0.04 0.11 21 1 -0.14 -0.04 0.10 0.06 -0.01 -0.12 0.04 0.03 0.04 22 6 -0.03 -0.03 -0.01 -0.02 0.01 0.03 0.03 0.01 -0.01 23 1 0.13 -0.13 0.08 0.01 0.05 -0.07 -0.08 0.06 -0.01 24 1 0.06 0.04 0.02 0.08 -0.12 0.05 -0.07 0.03 -0.03 25 1 -0.04 0.13 -0.05 -0.03 0.05 -0.08 0.04 -0.11 0.06 26 6 -0.00 0.02 -0.03 0.03 -0.01 -0.01 -0.03 -0.00 0.03 27 1 -0.05 -0.13 -0.03 -0.07 -0.03 -0.03 0.10 0.13 0.05 28 1 0.05 0.10 0.09 -0.08 -0.05 -0.01 0.03 -0.04 -0.07 29 1 0.00 0.00 0.04 0.04 0.10 0.05 -0.04 -0.08 -0.09 30 1 0.15 -0.11 -0.01 0.22 -0.12 0.00 0.04 -0.01 0.01 31 1 0.32 -0.12 -0.03 -0.13 0.07 -0.01 0.11 -0.13 0.05 37 38 39 A A A Frequencies -- 1084.0448 1127.2194 1140.4911 Red. masses -- 2.9066 1.5224 1.9302 Frc consts -- 2.0125 1.1397 1.4792 IR Inten -- 32.0698 4.5797 3.7032 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.04 0.00 0.00 -0.06 -0.03 0.00 -0.02 0.11 2 6 0.07 -0.06 -0.01 0.03 0.11 0.06 -0.06 0.08 -0.10 3 6 0.03 0.08 -0.01 -0.02 -0.04 -0.07 0.01 -0.05 0.07 4 6 -0.10 0.02 -0.03 0.03 0.02 0.03 0.02 0.04 -0.09 5 6 0.23 -0.14 -0.05 0.03 -0.04 -0.06 -0.02 -0.06 0.09 6 6 0.08 0.13 -0.02 -0.04 0.03 0.05 0.00 0.02 -0.06 7 1 -0.03 0.12 0.11 0.00 0.01 -0.02 -0.23 -0.04 0.11 8 1 0.26 -0.01 0.00 0.24 0.24 0.07 0.33 -0.00 -0.02 9 1 0.31 -0.35 -0.04 0.20 0.18 -0.06 -0.11 0.02 0.09 10 8 -0.12 -0.01 0.05 -0.01 -0.02 0.01 0.02 -0.00 -0.03 11 1 -0.30 0.06 0.13 -0.35 0.12 0.18 -0.11 0.04 0.06 12 1 -0.05 0.15 -0.03 -0.26 0.04 0.00 -0.11 0.27 -0.09 13 1 -0.24 0.07 0.04 0.10 0.03 -0.10 -0.10 0.05 0.05 14 1 0.27 0.10 0.01 -0.28 -0.29 -0.07 -0.22 0.12 0.04 15 1 -0.15 0.02 0.06 0.03 0.03 0.04 0.20 -0.05 -0.16 16 1 0.19 -0.04 -0.00 -0.07 -0.04 0.05 0.22 -0.01 -0.08 17 6 0.00 0.01 -0.00 0.00 0.02 0.02 -0.01 0.03 -0.05 18 6 -0.04 0.01 -0.01 0.02 -0.04 -0.00 -0.03 -0.03 0.01 19 1 0.07 -0.02 -0.03 -0.01 0.04 -0.11 0.04 0.02 -0.12 20 1 -0.01 -0.02 0.15 0.01 0.08 -0.07 -0.01 0.06 0.11 21 1 0.07 0.01 -0.08 -0.03 0.03 0.14 0.03 0.04 0.08 22 6 -0.01 0.01 0.03 0.01 -0.02 -0.03 0.04 0.01 0.03 23 1 -0.01 0.05 -0.06 0.03 -0.08 0.09 -0.09 0.11 -0.08 24 1 0.06 -0.10 0.03 -0.05 0.13 -0.04 -0.02 -0.10 0.01 25 1 -0.02 0.04 -0.06 0.02 -0.00 0.07 0.05 -0.18 0.01 26 6 0.01 -0.02 0.02 -0.03 0.00 -0.00 0.01 -0.03 0.05 27 1 0.00 0.06 0.01 0.05 0.00 0.02 0.04 0.20 0.04 28 1 -0.05 -0.08 -0.06 0.06 0.04 0.01 -0.08 -0.16 -0.14 29 1 0.01 0.05 -0.01 -0.04 -0.14 -0.05 0.01 0.10 -0.08 30 1 -0.16 0.14 0.01 0.35 -0.06 0.01 0.18 -0.35 0.10 31 1 -0.02 -0.14 0.12 -0.23 0.01 0.11 0.12 0.00 -0.09 40 41 42 A A A Frequencies -- 1200.5740 1218.1388 1245.1923 Red. masses -- 1.4696 1.8567 2.1259 Frc consts -- 1.2481 1.6232 1.9421 IR Inten -- 17.8225 2.5827 8.0264 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.04 0.02 -0.01 0.03 0.02 0.03 -0.02 2 6 0.04 0.04 -0.00 0.04 -0.01 -0.04 -0.01 -0.08 -0.03 3 6 0.03 -0.00 -0.02 -0.03 0.01 0.07 -0.03 0.02 0.08 4 6 -0.03 0.01 -0.02 0.04 -0.02 -0.08 0.01 -0.02 -0.02 5 6 0.01 -0.03 0.05 0.02 -0.02 0.07 -0.01 0.04 -0.01 6 6 0.03 0.04 -0.03 -0.03 0.01 -0.03 -0.01 -0.03 0.00 7 1 -0.20 -0.05 0.06 0.18 0.18 0.09 0.09 0.02 -0.03 8 1 0.00 -0.10 -0.03 -0.00 -0.10 -0.02 -0.09 -0.04 -0.01 9 1 -0.20 -0.10 0.05 -0.01 -0.05 0.07 0.15 0.07 -0.01 10 8 -0.01 0.03 0.00 0.00 -0.01 -0.02 0.01 -0.02 -0.01 11 1 0.36 -0.13 -0.18 -0.18 0.06 0.09 -0.25 0.09 0.13 12 1 -0.22 0.17 -0.03 0.01 0.19 -0.07 0.34 -0.14 0.01 13 1 0.30 -0.21 0.06 -0.31 0.12 0.06 -0.25 0.12 0.02 14 1 -0.12 -0.09 -0.02 -0.23 0.03 0.05 0.05 0.18 0.08 15 1 -0.24 -0.15 -0.03 0.29 0.13 -0.04 0.12 0.07 -0.01 16 1 -0.26 0.08 -0.02 -0.30 -0.07 -0.07 -0.06 -0.30 -0.04 17 6 0.04 0.08 0.10 0.07 -0.11 0.14 0.05 0.24 0.04 18 6 -0.00 -0.04 -0.03 -0.02 0.05 -0.04 -0.02 -0.09 -0.01 19 1 0.03 0.03 -0.17 0.07 -0.06 0.08 0.04 0.06 -0.30 20 1 0.01 0.08 0.02 0.00 -0.10 0.07 -0.01 0.21 0.06 21 1 0.03 0.04 0.09 0.07 -0.03 -0.22 0.06 0.10 0.23 22 6 -0.01 -0.04 -0.05 -0.04 0.02 -0.04 -0.02 -0.07 -0.03 23 1 0.08 -0.16 0.14 0.02 -0.03 0.03 0.16 -0.20 0.14 24 1 -0.02 0.19 -0.03 -0.03 0.14 -0.03 0.09 0.11 0.02 25 1 -0.01 0.12 0.09 -0.04 0.11 -0.00 -0.02 0.10 0.09 26 6 -0.03 -0.01 -0.03 -0.02 0.05 -0.06 -0.01 -0.06 0.00 27 1 -0.02 -0.10 -0.02 0.00 -0.24 -0.03 -0.05 0.00 -0.02 28 1 0.02 0.03 0.02 0.11 0.20 0.16 -0.08 -0.13 -0.10 29 1 -0.03 -0.08 -0.00 -0.02 -0.17 0.10 -0.02 -0.04 -0.09 30 1 -0.15 0.02 0.03 -0.05 -0.03 0.02 -0.01 0.03 -0.03 31 1 0.23 -0.15 0.02 -0.22 0.15 -0.05 -0.08 0.10 -0.05 43 44 45 A A A Frequencies -- 1255.0927 1260.1068 1287.4572 Red. masses -- 2.2191 1.4924 1.3086 Frc consts -- 2.0596 1.3962 1.2780 IR Inten -- 4.3581 16.8758 2.4841 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.03 -0.01 0.01 0.08 0.05 0.01 -0.00 2 6 -0.07 0.02 0.02 0.01 0.01 -0.09 -0.06 0.01 -0.05 3 6 -0.01 -0.02 -0.02 0.02 -0.01 0.01 0.05 -0.01 0.02 4 6 0.01 0.01 0.05 -0.04 0.00 0.05 -0.05 0.02 -0.01 5 6 -0.04 0.02 -0.05 -0.02 0.04 -0.04 0.03 -0.01 0.02 6 6 0.04 -0.02 -0.00 0.00 -0.02 -0.05 -0.06 -0.01 0.02 7 1 -0.24 -0.20 -0.06 -0.21 -0.11 0.01 0.36 0.24 0.05 8 1 0.16 0.10 -0.00 0.25 0.03 -0.03 -0.07 -0.02 0.02 9 1 -0.01 0.14 -0.05 0.34 0.34 -0.04 0.26 -0.12 0.02 10 8 0.01 -0.01 -0.00 0.00 -0.02 0.01 -0.01 0.01 0.02 11 1 -0.06 0.02 0.03 -0.24 0.08 0.13 0.12 -0.04 -0.06 12 1 0.08 -0.17 0.05 0.24 -0.23 0.06 -0.07 0.07 -0.01 13 1 0.01 0.06 -0.07 0.13 -0.07 -0.00 0.30 -0.21 0.05 14 1 0.09 0.01 -0.02 0.26 0.16 0.02 0.17 0.15 0.01 15 1 0.00 0.00 0.02 -0.26 -0.18 -0.05 -0.28 -0.22 -0.08 16 1 0.01 0.15 0.02 -0.05 0.21 -0.09 -0.16 -0.06 -0.06 17 6 0.25 -0.04 -0.05 -0.05 -0.03 0.10 0.06 -0.00 -0.04 18 6 -0.09 0.02 0.00 0.01 0.01 -0.02 -0.02 0.00 0.01 19 1 0.19 -0.09 -0.02 -0.01 0.01 0.00 0.04 -0.02 -0.00 20 1 -0.04 -0.04 0.32 0.00 -0.04 -0.08 -0.01 0.00 0.04 21 1 0.18 0.07 -0.11 -0.02 -0.03 -0.06 0.04 0.02 -0.01 22 6 -0.08 0.00 0.03 0.02 0.00 -0.03 -0.01 -0.00 0.01 23 1 0.17 -0.02 -0.10 -0.07 -0.00 0.05 0.04 0.01 -0.04 24 1 0.19 -0.04 0.08 -0.09 0.10 -0.05 0.05 -0.03 0.02 25 1 -0.10 0.24 -0.17 0.03 -0.00 0.07 -0.02 0.05 -0.05 26 6 -0.09 0.02 0.02 0.02 0.01 -0.03 -0.01 0.00 0.01 27 1 0.22 0.02 0.09 -0.06 -0.10 -0.04 0.05 0.03 0.02 28 1 0.22 0.07 -0.06 -0.03 0.05 0.08 0.04 -0.00 -0.04 29 1 -0.10 -0.23 -0.14 0.02 0.03 0.09 -0.02 -0.06 -0.05 30 1 -0.04 -0.05 0.02 0.01 -0.19 0.07 0.28 -0.16 0.01 31 1 0.23 -0.12 0.01 0.09 0.02 -0.08 -0.34 0.24 -0.06 46 47 48 A A A Frequencies -- 1294.9496 1333.1755 1343.1100 Red. masses -- 1.3508 1.3767 1.2942 Frc consts -- 1.3346 1.4417 1.3755 IR Inten -- 12.5168 1.2708 0.8981 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 0.01 0.07 -0.02 0.04 -0.06 0.04 -0.04 2 6 0.00 -0.02 0.05 -0.01 -0.07 -0.01 -0.05 0.02 -0.02 3 6 0.02 0.01 -0.03 -0.08 -0.02 -0.05 -0.01 0.00 -0.03 4 6 -0.00 -0.02 -0.00 0.06 -0.01 0.04 0.04 -0.02 0.03 5 6 0.01 0.02 0.09 0.01 -0.02 -0.00 0.02 -0.01 0.04 6 6 0.00 -0.00 -0.09 -0.05 -0.00 -0.01 0.02 -0.01 0.01 7 1 0.09 0.13 0.09 -0.01 0.04 0.03 0.23 0.09 -0.02 8 1 -0.23 -0.33 -0.09 0.28 0.14 0.02 -0.29 -0.16 -0.02 9 1 0.21 0.43 0.09 -0.16 0.02 -0.00 -0.15 0.21 0.04 10 8 0.01 -0.03 -0.02 -0.00 0.01 -0.00 0.00 -0.01 -0.01 11 1 -0.37 0.13 0.19 0.07 -0.03 -0.03 -0.08 0.03 0.04 12 1 -0.22 0.14 -0.01 -0.40 0.16 0.00 -0.27 0.10 0.01 13 1 0.12 -0.11 0.05 0.03 0.06 -0.07 -0.03 0.04 -0.02 14 1 -0.08 -0.12 -0.03 0.47 0.15 -0.02 0.21 0.06 -0.01 15 1 -0.07 -0.01 0.03 0.15 0.15 0.07 -0.13 -0.04 0.03 16 1 -0.15 0.14 0.03 0.09 0.40 -0.01 0.57 -0.11 0.03 17 6 0.00 0.01 -0.07 0.00 0.04 0.02 0.02 -0.01 0.09 18 6 0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.02 0.00 0.00 19 1 -0.02 -0.00 0.03 0.04 0.01 -0.06 0.08 0.01 -0.10 20 1 0.01 -0.00 0.04 -0.01 -0.02 -0.03 -0.02 0.00 -0.09 21 1 -0.03 0.01 0.05 0.01 0.00 0.01 0.09 -0.01 -0.11 22 6 -0.00 -0.00 0.02 -0.01 -0.00 -0.01 0.00 -0.00 -0.02 23 1 0.02 0.01 -0.03 0.04 -0.04 0.03 -0.04 -0.01 0.03 24 1 0.03 -0.06 0.02 0.02 0.00 0.00 -0.01 0.07 -0.01 25 1 -0.01 -0.00 -0.04 -0.00 -0.01 0.02 0.00 0.06 0.06 26 6 -0.00 -0.01 0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.02 27 1 0.02 0.06 0.02 -0.03 -0.03 -0.01 0.01 -0.05 -0.01 28 1 0.02 -0.03 -0.04 -0.05 -0.03 -0.02 0.00 0.03 0.05 29 1 -0.01 0.03 -0.05 0.00 -0.03 0.00 0.00 -0.00 0.06 30 1 -0.33 0.16 -0.01 -0.24 0.05 0.02 0.32 -0.10 -0.02 31 1 0.08 -0.02 -0.03 -0.24 0.18 -0.06 0.20 -0.13 0.03 49 50 51 A A A Frequencies -- 1351.5450 1356.9262 1375.2262 Red. masses -- 1.2842 1.2487 1.3435 Frc consts -- 1.3821 1.3546 1.4971 IR Inten -- 1.4463 0.9597 0.5151 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.00 0.04 0.00 -0.05 0.06 0.02 2 6 -0.03 -0.02 0.01 -0.01 0.01 0.03 -0.00 -0.13 0.00 3 6 -0.03 -0.06 -0.02 -0.00 -0.00 -0.00 0.05 0.05 -0.02 4 6 -0.07 0.07 -0.03 0.01 -0.00 -0.02 -0.02 -0.01 -0.01 5 6 -0.02 0.02 0.02 -0.04 -0.00 -0.01 0.01 -0.02 -0.00 6 6 0.05 0.03 0.00 -0.09 -0.07 -0.03 -0.01 -0.02 0.01 7 1 -0.16 -0.09 0.00 0.32 0.17 -0.00 0.15 0.08 0.02 8 1 -0.22 -0.13 -0.01 0.37 0.15 -0.00 -0.02 0.06 0.01 9 1 0.32 -0.21 0.02 0.52 -0.11 -0.02 -0.02 0.02 -0.00 10 8 -0.00 -0.01 0.01 -0.01 0.02 0.03 -0.00 0.00 0.00 11 1 -0.05 0.02 0.02 0.17 -0.06 -0.08 0.05 -0.01 -0.02 12 1 0.14 -0.01 -0.02 -0.03 0.08 -0.03 0.12 0.02 -0.00 13 1 0.44 -0.23 0.00 -0.00 -0.01 0.00 -0.10 0.05 -0.03 14 1 -0.04 -0.03 -0.02 -0.11 -0.08 -0.01 -0.36 -0.28 -0.03 15 1 0.47 0.21 -0.01 0.08 0.04 0.00 0.02 0.05 0.01 16 1 0.36 0.15 0.04 0.24 -0.09 0.05 0.03 0.72 0.00 17 6 0.01 -0.00 0.05 0.00 0.00 0.03 0.00 0.03 0.00 18 6 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 19 1 0.03 0.00 -0.04 0.00 -0.01 -0.00 -0.02 0.01 -0.01 20 1 -0.01 0.00 -0.02 0.01 -0.01 0.03 0.00 0.05 0.01 21 1 0.04 -0.00 -0.04 -0.00 0.01 0.00 0.02 0.01 0.01 22 6 -0.01 0.01 -0.01 -0.00 0.00 -0.01 -0.01 -0.01 0.00 23 1 0.04 -0.03 0.04 0.00 -0.02 0.02 0.02 -0.02 0.00 24 1 0.02 0.00 -0.00 0.02 0.01 -0.00 0.01 0.01 0.00 25 1 0.00 -0.06 0.04 0.00 -0.01 0.03 -0.01 0.01 -0.01 26 6 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.00 27 1 0.00 -0.04 -0.01 0.02 0.01 -0.00 0.00 0.01 -0.00 28 1 -0.03 0.01 0.02 0.03 0.02 0.03 -0.01 -0.01 0.00 29 1 0.00 -0.04 0.04 0.00 0.06 0.03 0.01 0.02 0.02 30 1 -0.00 0.04 -0.01 -0.24 0.10 -0.02 0.30 -0.27 0.03 31 1 -0.16 0.05 0.02 0.40 -0.17 -0.01 0.02 0.03 -0.01 52 53 54 A A A Frequencies -- 1388.7830 1400.6882 1403.2927 Red. masses -- 1.4495 1.2866 1.3264 Frc consts -- 1.6472 1.4873 1.5390 IR Inten -- 5.3375 12.6672 6.8481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 0.00 0.04 -0.02 0.00 -0.04 0.02 -0.00 2 6 0.08 -0.01 -0.01 -0.04 -0.01 -0.00 0.05 -0.00 -0.00 3 6 -0.07 -0.01 -0.00 0.03 0.02 -0.00 -0.06 -0.05 0.00 4 6 0.07 -0.03 -0.01 0.02 -0.03 -0.01 -0.03 0.05 0.01 5 6 -0.07 0.06 0.01 -0.01 0.06 -0.00 0.03 -0.06 0.00 6 6 0.06 -0.01 0.01 0.01 0.00 0.01 -0.02 -0.00 -0.00 7 1 -0.09 -0.08 0.03 -0.15 -0.09 -0.00 0.17 0.10 -0.00 8 1 -0.19 0.01 -0.01 0.00 0.03 0.00 -0.01 -0.04 0.00 9 1 0.43 -0.31 0.01 0.06 -0.24 -0.00 -0.15 0.25 0.01 10 8 -0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.01 -0.00 11 1 -0.01 0.00 0.01 -0.08 0.03 0.04 0.06 -0.02 -0.03 12 1 -0.32 0.17 -0.04 -0.08 0.09 -0.01 0.10 -0.10 0.02 13 1 -0.06 0.01 0.04 -0.07 0.01 0.01 0.16 -0.04 -0.03 14 1 0.28 0.06 0.02 -0.10 -0.07 -0.01 0.19 0.15 0.01 15 1 0.11 0.06 -0.03 -0.15 -0.07 -0.00 0.28 0.14 0.02 16 1 -0.40 0.06 -0.05 0.17 0.02 0.01 -0.19 -0.02 -0.02 17 6 -0.01 0.00 -0.03 0.01 0.01 0.01 -0.01 0.01 -0.01 18 6 0.00 -0.00 0.02 -0.00 -0.01 0.00 0.02 -0.00 -0.06 19 1 0.00 0.03 -0.04 0.01 0.01 -0.04 -0.12 -0.08 0.21 20 1 -0.01 0.01 -0.08 -0.01 0.03 -0.03 0.05 0.02 0.24 21 1 0.01 -0.03 -0.03 0.04 -0.00 -0.03 -0.10 0.09 0.22 22 6 0.01 -0.01 0.02 0.04 -0.07 0.03 0.01 -0.01 0.01 23 1 -0.03 0.05 -0.07 -0.22 0.16 -0.22 -0.02 0.03 -0.06 24 1 -0.08 0.05 -0.00 -0.19 0.31 -0.01 -0.05 0.08 -0.00 25 1 -0.01 0.06 -0.10 -0.01 0.33 -0.15 -0.01 0.04 -0.06 26 6 0.00 0.00 0.01 -0.03 -0.06 -0.04 -0.03 -0.06 -0.03 27 1 -0.05 -0.01 -0.00 0.20 0.28 0.01 0.18 0.28 0.00 28 1 0.01 -0.02 -0.04 0.17 0.16 0.22 0.19 0.16 0.21 29 1 -0.00 0.00 -0.07 0.02 0.28 0.19 0.01 0.29 0.15 30 1 0.32 -0.16 0.03 -0.13 0.05 -0.01 0.17 -0.04 0.01 31 1 0.19 -0.11 -0.00 -0.19 0.09 0.01 0.14 -0.06 -0.03 55 56 57 A A A Frequencies -- 1404.2727 1431.9788 1433.3101 Red. masses -- 1.2834 1.5463 1.2518 Frc consts -- 1.4912 1.8682 1.5151 IR Inten -- 13.8556 1.3942 9.0380 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.00 -0.02 0.03 0.00 -0.00 0.02 -0.01 2 6 -0.03 0.00 -0.02 0.02 0.01 0.01 -0.01 0.00 0.00 3 6 0.02 0.02 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 4 6 0.04 -0.04 -0.00 -0.05 -0.02 -0.00 -0.02 -0.00 0.00 5 6 -0.03 0.05 0.00 0.09 0.14 0.02 0.03 0.04 0.01 6 6 0.03 0.00 0.01 -0.06 -0.07 0.01 -0.02 -0.02 0.00 7 1 -0.13 -0.08 0.00 0.12 -0.00 -0.06 0.06 0.01 -0.03 8 1 -0.07 0.01 0.00 0.20 0.12 0.02 0.05 0.02 0.01 9 1 0.11 -0.22 -0.00 -0.43 -0.42 0.04 -0.13 -0.12 0.01 10 8 0.00 -0.01 -0.00 0.01 -0.04 -0.03 0.00 -0.01 -0.01 11 1 -0.06 0.02 0.03 -0.37 0.12 0.18 -0.11 0.04 0.05 12 1 -0.16 0.11 -0.01 0.08 0.12 0.01 0.02 0.05 0.00 13 1 -0.10 0.02 0.02 0.27 -0.16 -0.04 0.11 -0.06 -0.03 14 1 0.02 -0.04 -0.00 0.06 -0.05 0.00 0.02 0.00 -0.01 15 1 -0.20 -0.09 -0.01 0.04 -0.00 -0.06 0.03 0.01 0.00 16 1 0.12 0.02 -0.01 -0.10 -0.00 -0.00 0.11 -0.00 0.02 17 6 0.00 -0.00 0.02 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 18 6 0.02 0.00 -0.09 -0.01 0.00 0.03 0.02 -0.00 -0.08 19 1 -0.14 -0.15 0.32 0.05 0.05 -0.11 -0.14 -0.11 0.26 20 1 0.07 -0.01 0.38 -0.03 -0.01 -0.13 0.06 0.00 0.32 21 1 -0.14 0.15 0.32 0.05 -0.05 -0.11 -0.14 0.11 0.26 22 6 -0.03 0.05 -0.04 -0.01 0.03 -0.01 0.03 -0.06 0.03 23 1 0.13 -0.15 0.22 0.08 -0.06 0.09 -0.18 0.14 -0.19 24 1 0.19 -0.25 0.01 0.07 -0.12 0.00 -0.19 0.25 -0.01 25 1 0.02 -0.22 0.21 0.00 -0.11 0.06 -0.01 0.26 -0.16 26 6 -0.01 -0.02 -0.02 -0.01 -0.02 -0.00 0.03 0.06 0.03 27 1 0.09 0.08 0.00 0.05 0.06 0.01 -0.19 -0.27 -0.01 28 1 0.03 0.06 0.09 0.09 0.04 0.03 -0.17 -0.14 -0.20 29 1 0.01 0.07 0.10 -0.00 0.11 0.02 -0.01 -0.26 -0.17 30 1 0.03 -0.05 -0.00 -0.01 -0.11 -0.00 -0.00 -0.05 -0.01 31 1 -0.09 0.03 0.03 0.19 -0.10 0.06 0.07 -0.05 0.04 58 59 60 A A A Frequencies -- 1484.4893 1487.5235 1490.4498 Red. masses -- 1.0530 1.0851 1.0439 Frc consts -- 1.3672 1.4147 1.3662 IR Inten -- 0.8929 1.3300 0.8055 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.01 -0.00 0.01 0.00 0.00 -0.00 2 6 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 3 6 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 -0.00 0.03 0.04 -0.03 -0.00 0.00 -0.00 5 6 0.00 0.01 0.00 0.01 0.02 0.00 0.00 -0.00 0.00 6 6 -0.00 -0.00 0.00 -0.03 0.02 0.03 -0.00 0.00 -0.00 7 1 0.01 -0.02 -0.03 0.08 -0.11 -0.37 0.00 -0.00 -0.01 8 1 0.02 -0.02 0.01 0.21 -0.32 0.05 0.01 -0.01 0.00 9 1 -0.01 -0.03 0.00 -0.03 -0.08 0.00 -0.00 0.00 0.00 10 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 11 1 -0.01 0.01 0.01 -0.04 0.01 0.02 0.00 -0.00 0.00 12 1 -0.02 -0.02 -0.01 -0.27 -0.44 -0.06 0.00 -0.01 -0.00 13 1 -0.00 -0.02 0.04 -0.08 -0.15 0.49 -0.00 -0.00 0.01 14 1 -0.09 0.11 -0.02 -0.09 0.12 -0.02 -0.02 -0.01 0.00 15 1 -0.02 0.04 0.13 -0.04 0.05 0.15 0.01 0.00 -0.00 16 1 0.00 0.03 -0.00 0.00 0.06 -0.00 -0.01 0.00 0.00 17 6 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.02 -0.00 0.00 -0.01 -0.00 -0.04 0.00 -0.01 19 1 0.16 -0.02 -0.07 -0.07 0.01 0.03 0.35 -0.29 0.21 20 1 0.00 -0.27 0.00 -0.00 0.11 -0.00 -0.06 -0.02 -0.28 21 1 -0.16 -0.02 0.07 0.07 0.01 -0.03 0.33 0.29 0.22 22 6 -0.02 -0.02 -0.02 -0.00 0.00 0.01 0.02 0.01 0.00 23 1 -0.08 0.11 -0.21 0.08 -0.01 -0.03 -0.06 -0.08 0.23 24 1 0.38 0.18 0.09 -0.04 0.03 -0.00 -0.26 -0.20 -0.07 25 1 0.01 0.03 0.37 -0.00 -0.06 -0.07 -0.01 0.08 -0.20 26 6 0.02 -0.02 0.02 0.00 0.00 -0.01 0.02 -0.02 0.00 27 1 -0.38 0.17 -0.09 0.05 0.02 0.01 -0.26 0.18 -0.07 28 1 0.08 0.11 0.21 -0.08 -0.01 0.02 -0.03 0.09 0.21 29 1 -0.01 0.03 -0.37 0.00 -0.06 0.08 -0.01 -0.05 -0.21 30 1 0.09 0.11 0.02 0.07 0.07 0.02 -0.03 -0.02 -0.00 31 1 0.03 0.04 -0.13 0.04 0.03 -0.10 -0.00 -0.01 0.03 61 62 63 A A A Frequencies -- 1491.7309 1494.7409 1499.2340 Red. masses -- 1.0762 1.0629 1.0855 Frc consts -- 1.4110 1.3992 1.4375 IR Inten -- 2.6442 1.3345 9.1750 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.02 0.02 0.03 -0.02 0.02 0.03 -0.02 2 6 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 -0.00 3 6 -0.02 0.02 0.02 -0.02 0.03 0.02 0.02 -0.04 -0.02 4 6 0.01 0.03 -0.01 0.00 0.01 -0.00 0.01 0.02 -0.02 5 6 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.01 0.00 -0.00 6 6 -0.00 0.02 0.01 -0.00 0.01 -0.00 0.01 -0.03 -0.02 7 1 0.02 -0.02 -0.11 0.01 0.00 -0.01 -0.06 0.11 0.34 8 1 0.04 -0.12 0.01 0.00 -0.02 -0.00 -0.17 0.33 -0.05 9 1 0.00 0.04 -0.00 0.00 0.04 -0.00 -0.01 -0.01 -0.01 10 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 11 1 0.02 -0.01 -0.01 0.01 -0.00 -0.00 -0.01 0.00 0.01 12 1 -0.09 -0.20 -0.02 -0.02 -0.06 -0.00 -0.11 -0.20 -0.03 13 1 -0.04 -0.04 0.20 -0.02 -0.01 0.05 -0.03 -0.07 0.21 14 1 0.13 -0.26 0.04 0.16 -0.26 0.04 -0.18 0.35 -0.05 15 1 0.10 -0.05 -0.28 0.04 -0.09 -0.29 -0.06 0.11 0.37 16 1 0.00 -0.00 -0.00 0.00 -0.03 -0.00 -0.01 -0.00 -0.01 17 6 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 18 6 0.00 0.02 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 19 1 0.16 -0.00 -0.09 -0.02 -0.00 0.01 0.05 -0.04 0.03 20 1 0.00 -0.28 0.02 -0.00 0.03 -0.00 -0.01 0.01 -0.06 21 1 -0.20 -0.04 0.07 0.03 0.00 -0.01 0.06 0.05 0.03 22 6 0.01 -0.01 -0.02 -0.02 -0.00 0.02 -0.00 -0.00 -0.00 23 1 -0.25 0.01 0.15 0.28 0.04 -0.27 -0.02 0.03 -0.04 24 1 0.02 -0.14 -0.02 0.10 0.26 0.05 0.08 0.03 0.02 25 1 0.01 0.21 0.12 -0.00 -0.24 -0.04 0.00 0.00 0.08 26 6 -0.02 -0.00 0.02 0.02 -0.00 -0.02 -0.00 0.00 -0.00 27 1 0.02 -0.17 0.03 -0.09 0.26 -0.05 0.08 -0.04 0.02 28 1 0.25 -0.01 -0.17 -0.28 0.04 0.26 -0.01 -0.03 -0.05 29 1 -0.01 0.22 -0.09 0.00 -0.24 0.04 0.00 0.01 0.08 30 1 -0.14 -0.27 -0.04 -0.17 -0.28 -0.04 -0.17 -0.31 -0.05 31 1 -0.10 -0.06 0.29 -0.05 -0.09 0.31 -0.05 -0.10 0.34 64 65 66 A A A Frequencies -- 1507.8988 1510.8937 1513.6234 Red. masses -- 1.0984 1.0505 1.0637 Frc consts -- 1.4715 1.4129 1.4358 IR Inten -- 0.6241 5.1602 3.7672 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 0.01 0.00 -0.00 -0.01 -0.01 0.01 2 6 -0.02 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.01 3 6 -0.01 0.02 0.01 -0.01 0.00 0.00 -0.01 0.01 0.01 4 6 0.01 0.04 -0.02 0.00 0.00 0.00 -0.00 0.01 -0.01 5 6 0.02 0.01 -0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 6 6 0.01 -0.05 -0.03 -0.00 0.01 -0.00 -0.00 -0.01 -0.01 7 1 -0.06 0.12 0.39 -0.00 -0.00 -0.02 -0.00 0.03 0.09 8 1 -0.17 0.39 -0.05 0.02 -0.02 0.00 -0.02 0.09 -0.01 9 1 -0.06 -0.01 0.00 0.00 0.02 -0.00 -0.02 -0.00 0.00 10 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 11 1 -0.03 0.01 0.02 0.01 -0.00 -0.00 -0.01 0.00 0.01 12 1 -0.13 -0.30 -0.04 -0.01 -0.00 0.00 -0.02 -0.08 -0.01 13 1 -0.04 -0.09 0.31 0.00 0.00 -0.00 0.00 -0.03 0.07 14 1 0.10 -0.23 0.03 0.07 -0.06 0.01 0.07 -0.15 0.02 15 1 0.04 -0.06 -0.23 0.04 -0.01 -0.08 0.07 -0.03 -0.16 16 1 0.08 -0.00 0.01 -0.00 0.00 -0.00 -0.06 -0.00 -0.00 17 6 0.01 -0.00 0.02 -0.00 -0.03 -0.00 -0.01 -0.00 -0.04 18 6 0.01 -0.00 -0.00 -0.00 -0.04 0.00 -0.02 0.00 0.00 19 1 -0.10 0.07 -0.04 -0.36 0.04 0.19 0.16 -0.13 0.10 20 1 0.02 0.03 0.09 -0.00 0.58 -0.01 -0.03 -0.00 -0.15 21 1 -0.07 -0.07 -0.06 0.37 0.04 -0.18 0.15 0.13 0.10 22 6 0.00 0.01 0.01 -0.00 -0.00 -0.02 0.00 -0.02 -0.02 23 1 0.07 -0.04 0.05 -0.19 0.06 0.00 -0.30 0.10 -0.02 24 1 -0.13 -0.03 -0.03 0.19 -0.04 0.03 0.28 -0.03 0.05 25 1 -0.01 -0.04 -0.14 0.01 0.13 0.24 0.02 0.22 0.35 26 6 0.00 -0.01 0.01 0.00 -0.00 0.02 0.00 0.02 -0.02 27 1 -0.14 0.03 -0.03 -0.18 -0.03 -0.03 0.28 0.03 0.05 28 1 0.07 0.05 0.05 0.18 0.05 -0.00 -0.30 -0.10 -0.02 29 1 -0.01 0.04 -0.15 -0.01 0.12 -0.23 0.02 -0.22 0.36 30 1 0.10 0.25 0.03 -0.07 -0.07 -0.01 0.08 0.16 0.02 31 1 0.05 0.06 -0.25 -0.04 -0.01 0.09 0.08 0.03 -0.17 67 68 69 A A A Frequencies -- 1522.9371 2948.6234 2966.3180 Red. masses -- 1.0572 1.0825 1.0812 Frc consts -- 1.4447 5.5450 5.6053 IR Inten -- 18.9830 38.5330 11.6867 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 0.00 0.01 2 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.08 3 6 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.01 4 6 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 5 6 -0.00 0.00 0.00 -0.00 -0.00 -0.08 0.00 0.00 0.01 6 6 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 7 1 0.01 0.00 -0.01 -0.02 0.03 -0.01 0.00 -0.01 0.01 8 1 0.00 -0.01 0.00 0.01 -0.00 -0.09 -0.00 -0.00 -0.02 9 1 0.01 -0.00 0.00 0.01 0.00 0.98 -0.00 -0.00 -0.06 10 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.01 0.00 -0.09 -0.00 0.00 -0.02 13 1 0.01 -0.00 -0.01 -0.04 -0.06 -0.03 0.01 0.02 0.01 14 1 -0.03 0.09 -0.01 0.00 -0.00 -0.04 0.01 -0.01 -0.13 15 1 0.01 0.03 0.08 -0.00 -0.00 0.00 -0.01 0.01 -0.00 16 1 -0.02 0.00 -0.00 -0.00 0.00 0.05 -0.08 0.00 0.97 17 6 0.04 -0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 18 6 0.02 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 19 1 -0.20 0.19 -0.16 0.00 0.00 0.00 0.01 0.02 0.01 20 1 0.04 -0.00 0.20 -0.00 0.00 0.00 -0.03 0.00 0.00 21 1 -0.21 -0.19 -0.16 0.00 -0.00 0.00 0.01 -0.02 0.01 22 6 0.02 0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 23 1 -0.29 -0.04 0.29 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.10 -0.30 -0.05 0.00 -0.00 -0.00 0.01 -0.00 -0.04 25 1 -0.00 0.28 0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.00 26 6 0.02 -0.01 -0.02 -0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.10 0.30 -0.06 0.00 0.00 -0.00 0.01 0.00 -0.03 28 1 -0.29 0.05 0.29 0.00 -0.00 0.00 0.00 -0.00 0.00 29 1 -0.00 -0.29 0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 30 1 -0.03 -0.09 -0.01 0.00 0.00 -0.04 0.01 0.00 -0.13 31 1 0.01 -0.03 0.08 0.00 0.00 0.00 -0.01 -0.01 -0.00 70 71 72 A A A Frequencies -- 3001.5762 3010.2037 3015.2358 Red. masses -- 1.0603 1.0699 1.0646 Frc consts -- 5.6285 5.7120 5.7025 IR Inten -- 52.0732 5.1582 1.5634 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.01 0.01 -0.05 0.01 0.01 -0.04 2 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 3 6 -0.00 0.01 0.00 -0.01 0.01 0.04 0.01 -0.01 -0.04 4 6 -0.03 -0.06 0.02 -0.00 -0.01 -0.02 -0.00 0.00 0.02 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 6 6 0.00 -0.00 -0.01 -0.00 0.00 0.02 -0.01 0.01 0.02 7 1 -0.02 0.04 -0.02 0.02 -0.04 0.03 0.04 -0.06 0.04 8 1 -0.01 0.00 0.10 0.03 -0.01 -0.32 0.03 -0.01 -0.33 9 1 0.00 -0.00 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.01 10 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 11 1 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 12 1 0.04 0.00 -0.55 -0.02 -0.01 0.17 0.02 0.01 -0.23 13 1 0.36 0.66 0.31 0.05 0.09 0.04 -0.01 -0.02 -0.00 14 1 0.00 0.00 -0.06 0.04 -0.02 -0.60 -0.04 0.03 0.60 15 1 0.04 -0.08 0.04 0.08 -0.15 0.08 -0.07 0.14 -0.07 16 1 0.00 -0.00 -0.04 -0.00 0.00 -0.00 -0.01 0.00 0.13 17 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 18 6 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.02 19 1 0.00 0.01 0.00 0.01 0.03 0.02 -0.08 -0.18 -0.10 20 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.21 0.00 -0.02 21 1 0.00 -0.00 0.00 -0.02 0.04 -0.02 -0.08 0.17 -0.09 22 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 23 1 0.00 0.01 0.01 0.01 0.03 0.02 0.01 0.02 0.01 24 1 -0.00 -0.00 0.00 0.01 0.00 -0.03 0.01 0.00 -0.06 25 1 -0.00 -0.00 -0.00 -0.03 -0.00 0.00 -0.03 -0.00 0.00 26 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 27 1 -0.00 0.00 0.01 -0.01 0.00 0.03 0.03 -0.01 -0.12 28 1 -0.00 0.00 -0.00 -0.01 0.02 -0.01 0.02 -0.06 0.03 29 1 0.01 -0.00 -0.00 0.03 -0.00 -0.00 -0.09 0.01 0.01 30 1 0.00 0.00 -0.03 -0.05 -0.02 0.64 -0.03 -0.02 0.48 31 1 0.00 0.00 0.00 -0.07 -0.13 -0.07 -0.05 -0.09 -0.05 73 74 75 A A A Frequencies -- 3016.2078 3019.6765 3020.7711 Red. masses -- 1.0369 1.0456 1.0547 Frc consts -- 5.5581 5.6176 5.6705 IR Inten -- 22.5212 19.0127 55.2057 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 0.01 0.02 -0.03 2 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 -0.00 0.01 -0.00 0.01 0.01 0.00 -0.01 -0.01 4 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 5 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 6 6 -0.00 0.00 0.00 0.01 -0.02 -0.03 0.02 -0.03 -0.03 7 1 0.02 -0.03 0.02 -0.12 0.22 -0.11 -0.17 0.30 -0.15 8 1 0.01 -0.00 -0.07 -0.04 0.02 0.49 -0.04 0.01 0.53 9 1 0.00 0.00 -0.00 -0.00 0.00 0.03 -0.00 0.00 0.04 10 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 12 1 -0.00 -0.00 0.03 -0.00 -0.00 0.05 0.01 0.00 -0.10 13 1 0.02 0.03 0.01 -0.02 -0.04 -0.02 -0.05 -0.10 -0.04 14 1 0.01 -0.00 -0.08 0.01 -0.01 -0.17 -0.01 0.00 0.10 15 1 -0.01 0.01 -0.00 0.03 -0.06 0.03 -0.03 0.06 -0.03 16 1 0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.01 -0.00 0.10 17 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 18 6 0.00 -0.00 -0.00 -0.01 -0.00 0.02 0.01 -0.00 -0.01 19 1 0.01 0.03 0.02 -0.08 -0.18 -0.09 0.03 0.06 0.03 20 1 -0.03 -0.00 0.00 0.29 -0.00 -0.03 -0.11 -0.00 0.01 21 1 0.01 -0.02 0.01 -0.09 0.19 -0.10 0.02 -0.04 0.02 22 6 -0.02 0.02 -0.02 0.01 -0.01 0.01 -0.01 0.01 -0.01 23 1 -0.10 -0.27 -0.15 0.06 0.16 0.09 -0.06 -0.16 -0.09 24 1 -0.12 -0.02 0.49 0.06 0.01 -0.26 -0.06 -0.01 0.26 25 1 0.42 0.03 -0.04 -0.23 -0.02 0.02 0.24 0.02 -0.02 26 6 0.02 0.02 0.02 0.01 0.02 0.02 -0.01 -0.01 -0.01 27 1 0.11 -0.02 -0.43 0.09 -0.02 -0.35 -0.05 0.01 0.20 28 1 0.09 -0.24 0.14 0.07 -0.19 0.11 -0.05 0.14 -0.08 29 1 -0.38 0.03 0.04 -0.31 0.02 0.03 0.19 -0.02 -0.02 30 1 0.00 -0.00 -0.01 -0.01 -0.00 0.07 -0.03 -0.01 0.41 31 1 0.02 0.04 0.02 -0.02 -0.04 -0.02 -0.10 -0.20 -0.10 76 77 78 A A A Frequencies -- 3028.0212 3041.9451 3063.8731 Red. masses -- 1.0405 1.0969 1.0993 Frc consts -- 5.6211 5.9802 6.0802 IR Inten -- 26.1377 56.0971 37.5972 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.01 -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 0.01 0.01 -0.02 -0.02 -0.00 0.00 0.00 4 6 -0.00 -0.00 -0.01 -0.01 -0.03 -0.08 0.00 0.00 0.01 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.01 6 6 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.03 -0.06 0.06 7 1 0.02 -0.04 0.02 -0.07 0.13 -0.06 -0.39 0.70 -0.32 8 1 0.00 0.00 -0.01 0.00 0.00 0.03 0.04 -0.03 -0.44 9 1 0.00 -0.00 0.01 0.00 -0.00 0.11 -0.00 -0.00 -0.09 10 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 11 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 12 1 -0.01 -0.00 0.12 -0.07 -0.03 0.74 0.01 0.00 -0.08 13 1 0.03 0.06 0.02 0.24 0.43 0.18 -0.02 -0.05 -0.02 14 1 0.01 -0.01 -0.14 -0.02 0.01 0.27 0.00 -0.00 -0.03 15 1 0.01 -0.02 0.01 -0.09 0.17 -0.08 0.02 -0.04 0.02 16 1 -0.00 0.00 0.01 -0.00 0.00 0.04 0.00 0.00 -0.02 17 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 18 6 -0.02 0.00 0.04 0.00 0.00 -0.00 -0.00 0.00 -0.00 19 1 -0.16 -0.35 -0.18 0.00 0.01 0.00 -0.00 -0.01 -0.00 20 1 0.54 0.00 -0.06 -0.06 0.00 0.01 0.03 0.00 -0.00 21 1 -0.16 0.34 -0.18 0.02 -0.03 0.02 0.01 -0.02 0.01 22 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 23 1 -0.05 -0.13 -0.07 -0.00 -0.01 -0.01 0.00 0.01 0.00 24 1 -0.06 -0.01 0.25 0.01 0.00 -0.04 -0.01 -0.00 0.03 25 1 0.19 0.01 -0.02 -0.01 0.00 0.00 -0.01 -0.00 0.00 26 6 -0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 27 1 -0.06 0.02 0.26 0.01 -0.00 -0.02 -0.01 0.00 0.04 28 1 -0.05 0.13 -0.07 -0.00 0.00 0.00 0.01 -0.02 0.01 29 1 0.20 -0.01 -0.02 0.00 -0.00 0.00 -0.01 0.00 -0.00 30 1 0.01 0.01 -0.19 -0.00 -0.00 0.04 0.01 0.00 -0.14 31 1 0.02 0.04 0.02 -0.02 -0.03 -0.02 0.05 0.10 0.05 79 80 81 A A A Frequencies -- 3070.2457 3071.6469 3072.9232 Red. masses -- 1.1001 1.0977 1.0972 Frc consts -- 6.1098 6.1018 6.1045 IR Inten -- 5.8183 14.1105 12.2030 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.02 -0.01 -0.02 -0.01 -0.02 -0.05 -0.04 2 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.01 0.03 -0.02 0.02 -0.04 0.04 -0.01 0.01 -0.01 4 6 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 5 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 6 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 7 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 8 1 0.00 -0.00 -0.03 -0.00 0.00 0.03 -0.01 0.00 0.10 9 1 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.01 10 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 12 1 -0.01 -0.00 0.06 0.01 0.00 -0.10 -0.00 -0.00 0.04 13 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 1 -0.01 0.01 0.13 0.02 -0.02 -0.20 -0.01 0.01 0.05 15 1 0.18 -0.34 0.15 -0.28 0.54 -0.24 0.08 -0.16 0.07 16 1 -0.00 0.00 0.01 0.00 -0.00 -0.03 -0.00 -0.00 0.05 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 18 6 0.00 0.01 0.00 -0.02 -0.01 -0.00 0.05 -0.00 0.01 19 1 -0.03 -0.06 -0.03 0.05 0.11 0.06 -0.07 -0.18 -0.10 20 1 -0.04 0.00 0.01 0.14 -0.00 -0.02 -0.39 -0.00 0.05 21 1 0.01 -0.02 0.01 0.01 -0.03 0.01 -0.09 0.22 -0.12 22 6 -0.05 -0.01 0.02 -0.01 0.01 0.04 -0.02 -0.01 0.01 23 1 0.03 0.13 0.08 -0.08 -0.20 -0.10 0.01 0.05 0.03 24 1 0.06 0.01 -0.30 0.08 0.02 -0.34 0.03 0.00 -0.14 25 1 0.51 0.03 -0.04 0.16 0.02 -0.01 0.25 0.01 -0.02 26 6 0.05 -0.01 -0.02 0.03 0.00 -0.03 -0.02 0.02 -0.01 27 1 -0.06 0.02 0.30 -0.07 0.02 0.32 -0.02 0.01 0.06 28 1 -0.02 0.09 -0.06 0.04 -0.08 0.04 0.07 -0.20 0.11 29 1 -0.46 0.03 0.03 -0.31 0.02 0.02 0.18 -0.01 -0.02 30 1 0.01 0.01 -0.08 -0.01 -0.00 0.07 -0.02 -0.02 0.19 31 1 -0.12 -0.23 -0.10 0.10 0.20 0.09 0.29 0.55 0.24 82 83 84 A A A Frequencies -- 3076.6043 3080.7032 3090.2470 Red. masses -- 1.0998 1.0991 1.1014 Frc consts -- 6.1335 6.1460 6.1968 IR Inten -- 74.0148 87.1565 1.4088 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.02 -0.01 -0.02 -0.02 0.01 0.01 0.01 2 6 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 -0.01 0.02 -0.02 -0.01 0.02 -0.02 -0.01 0.01 -0.01 4 6 0.00 -0.00 -0.01 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 -0.00 0.00 6 6 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 7 1 0.02 -0.03 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 1 -0.01 0.00 0.08 -0.00 0.00 0.04 0.00 -0.00 -0.02 9 1 0.00 0.00 0.02 0.00 -0.00 0.01 -0.00 -0.00 -0.00 10 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 12 1 -0.01 -0.00 0.06 -0.00 -0.00 0.04 -0.00 -0.00 0.02 13 1 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 1 -0.01 0.01 0.13 -0.01 0.01 0.10 -0.01 0.01 0.09 15 1 0.11 -0.21 0.09 0.10 -0.19 0.08 0.08 -0.15 0.06 16 1 -0.01 -0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.00 17 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 18 6 -0.03 -0.00 -0.01 -0.07 -0.00 -0.02 0.00 -0.08 0.00 19 1 0.06 0.14 0.08 0.13 0.32 0.17 0.23 0.47 0.27 20 1 0.20 -0.00 -0.02 0.56 -0.00 -0.08 -0.03 -0.02 0.00 21 1 0.05 -0.12 0.07 0.11 -0.28 0.15 -0.24 0.51 -0.29 22 6 0.04 -0.00 -0.04 -0.03 -0.00 0.02 0.01 0.02 0.02 23 1 0.03 0.07 0.03 -0.01 -0.00 0.00 -0.09 -0.25 -0.13 24 1 -0.09 -0.02 0.39 0.05 0.01 -0.21 0.03 0.01 -0.10 25 1 -0.38 -0.03 0.02 0.29 0.02 -0.02 -0.09 -0.00 0.01 26 6 0.04 0.00 -0.04 -0.03 0.00 0.02 -0.01 0.02 -0.01 27 1 -0.09 0.03 0.42 0.04 -0.01 -0.20 -0.02 0.01 0.08 28 1 0.04 -0.10 0.04 -0.00 -0.02 0.01 0.07 -0.19 0.10 29 1 -0.39 0.03 0.02 0.30 -0.02 -0.02 0.06 -0.00 -0.01 30 1 -0.01 -0.01 0.15 -0.01 -0.01 0.10 0.01 0.01 -0.09 31 1 0.14 0.27 0.12 0.11 0.20 0.09 -0.07 -0.14 -0.06 85 86 87 A A A Frequencies -- 3093.8492 3095.0120 3821.0305 Red. masses -- 1.0978 1.0975 1.0663 Frc consts -- 6.1911 6.1939 9.1725 IR Inten -- 58.9830 37.9605 20.0196 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.01 -0.02 -0.01 0.00 -0.00 -0.00 2 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 6 0.01 -0.02 0.01 -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 0.00 0.00 -0.00 0.00 -0.00 -0.00 6 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 7 1 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.00 0.00 -0.00 8 1 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.00 0.00 0.00 9 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.05 -0.02 11 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.49 0.82 0.29 12 1 0.00 0.00 -0.02 -0.00 -0.00 0.01 -0.00 -0.00 0.00 13 1 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 1 0.01 -0.01 -0.04 -0.00 0.00 0.02 -0.00 0.00 -0.00 15 1 -0.13 0.24 -0.11 0.03 -0.05 0.02 0.00 -0.00 0.00 16 1 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 -0.00 -0.04 -0.00 0.01 -0.02 0.00 -0.00 -0.00 -0.00 19 1 0.12 0.26 0.15 0.05 0.10 0.05 -0.00 0.00 0.00 20 1 0.03 -0.01 -0.01 -0.05 -0.01 0.01 0.00 0.00 -0.00 21 1 -0.10 0.22 -0.13 -0.08 0.16 -0.10 -0.00 0.00 -0.00 22 6 -0.03 -0.05 -0.05 0.01 0.01 0.01 -0.00 -0.00 -0.00 23 1 0.23 0.65 0.34 -0.05 -0.14 -0.07 -0.00 0.00 0.00 24 1 -0.07 -0.02 0.25 0.01 0.01 -0.05 -0.00 -0.00 -0.00 25 1 0.24 0.00 -0.03 -0.07 -0.00 0.01 0.00 0.00 -0.00 26 6 0.00 -0.01 0.01 0.03 -0.06 0.05 0.00 -0.00 0.00 27 1 0.01 -0.00 -0.03 0.07 -0.03 -0.25 -0.00 -0.00 0.00 28 1 -0.02 0.07 -0.04 -0.24 0.68 -0.36 -0.00 0.00 -0.00 29 1 -0.01 0.00 0.00 -0.25 0.00 0.03 0.00 0.00 0.00 30 1 0.00 0.00 -0.01 -0.01 -0.01 0.05 -0.00 -0.00 0.00 31 1 0.01 0.03 0.01 0.14 0.26 0.11 -0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 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 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 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 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 Molecular mass: 156.15142 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 806.205337 3033.317889 3341.248925 X 0.999987 0.004585 0.002356 Y -0.004587 0.999989 0.000523 Z -0.002354 -0.000533 0.999997 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10743 0.02855 0.02592 Rotational constants (GHZ): 2.23856 0.59497 0.54014 Zero-point vibrational energy 750221.1 (Joules/Mol) 179.30715 (Kcal/Mol) Warning -- explicit consideration of 20 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.94 113.37 257.85 305.97 315.27 (Kelvin) 346.36 372.65 378.81 389.99 402.90 459.13 472.84 512.80 557.84 638.76 644.68 675.10 701.94 737.08 833.75 1090.21 1146.83 1150.92 1252.69 1316.34 1323.48 1337.81 1343.02 1381.56 1390.66 1426.88 1476.65 1493.71 1500.86 1539.56 1554.58 1559.70 1621.82 1640.91 1727.36 1752.63 1791.55 1805.80 1813.01 1852.36 1863.14 1918.14 1932.44 1944.57 1952.31 1978.64 1998.15 2015.28 2019.03 2020.44 2060.30 2062.21 2135.85 2140.21 2144.42 2146.27 2150.60 2157.06 2169.53 2173.84 2177.77 2191.17 4242.41 4267.87 4318.60 4331.01 4338.25 4339.65 4344.64 4346.22 4356.65 4376.68 4408.23 4417.40 4419.41 4421.25 4426.55 4432.44 4446.18 4451.36 4453.03 5497.61 Zero-point correction= 0.285744 (Hartree/Particle) Thermal correction to Energy= 0.298151 Thermal correction to Enthalpy= 0.299095 Thermal correction to Gibbs Free Energy= 0.248442 Sum of electronic and zero-point Energies= -468.203734 Sum of electronic and thermal Energies= -468.191328 Sum of electronic and thermal Enthalpies= -468.190383 Sum of electronic and thermal Free Energies= -468.241037 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 187.093 49.350 106.609 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.046 Rotational 0.889 2.981 30.481 Vibrational 185.315 43.389 35.082 Vibration 1 0.595 1.979 4.960 Vibration 2 0.600 1.963 3.921 Vibration 3 0.629 1.868 2.337 Vibration 4 0.644 1.822 2.021 Vibration 5 0.647 1.812 1.966 Vibration 6 0.658 1.778 1.797 Vibration 7 0.668 1.748 1.668 Vibration 8 0.670 1.740 1.640 Vibration 9 0.675 1.727 1.589 Vibration 10 0.680 1.711 1.533 Vibration 11 0.705 1.637 1.315 Vibration 12 0.712 1.618 1.267 Vibration 13 0.732 1.562 1.138 Vibration 14 0.756 1.496 1.009 Vibration 15 0.803 1.374 0.814 Vibration 16 0.807 1.365 0.802 Vibration 17 0.826 1.318 0.740 Vibration 18 0.844 1.277 0.689 Vibration 19 0.867 1.223 0.628 Vibration 20 0.936 1.076 0.486 Q Log10(Q) Ln(Q) Total Bot 0.530719-114 -114.275135 -263.128223 Total V=0 0.143855D+18 17.157926 39.507584 Vib (Bot) 0.676255-128 -128.169890 -295.122077 Vib (Bot) 1 0.444490D+01 0.647862 1.491757 Vib (Bot) 2 0.261421D+01 0.417341 0.960963 Vib (Bot) 3 0.112105D+01 0.049624 0.114265 Vib (Bot) 4 0.932949D+00 -0.030142 -0.069405 Vib (Bot) 5 0.903041D+00 -0.044293 -0.101987 Vib (Bot) 6 0.814251D+00 -0.089242 -0.205487 Vib (Bot) 7 0.750286D+00 -0.124773 -0.287301 Vib (Bot) 8 0.736519D+00 -0.132816 -0.305820 Vib (Bot) 9 0.712604D+00 -0.147152 -0.338829 Vib (Bot) 10 0.686566D+00 -0.163318 -0.376054 Vib (Bot) 11 0.589392D+00 -0.229596 -0.528664 Vib (Bot) 12 0.569015D+00 -0.244876 -0.563849 Vib (Bot) 13 0.515492D+00 -0.287778 -0.662634 Vib (Bot) 14 0.463802D+00 -0.333668 -0.768298 Vib (Bot) 15 0.388150D+00 -0.411000 -0.946362 Vib (Bot) 16 0.383314D+00 -0.416446 -0.958902 Vib (Bot) 17 0.359715D+00 -0.444042 -1.022444 Vib (Bot) 18 0.340484D+00 -0.467904 -1.077389 Vib (Bot) 19 0.317298D+00 -0.498532 -1.147913 Vib (Bot) 20 0.263097D+00 -0.579884 -1.335232 Vib (V=0) 0.183304D+04 3.263171 7.513729 Vib (V=0) 1 0.497293D+01 0.696612 1.604009 Vib (V=0) 2 0.316160D+01 0.499907 1.151078 Vib (V=0) 3 0.172750D+01 0.237417 0.546674 Vib (V=0) 4 0.155849D+01 0.192703 0.443715 Vib (V=0) 5 0.153222D+01 0.185322 0.426719 Vib (V=0) 6 0.145551D+01 0.163016 0.375358 Vib (V=0) 7 0.140163D+01 0.146632 0.337633 Vib (V=0) 8 0.139020D+01 0.143078 0.329449 Vib (V=0) 9 0.137052D+01 0.136885 0.315190 Vib (V=0) 10 0.134934D+01 0.130120 0.299613 Vib (V=0) 11 0.127291D+01 0.104796 0.241302 Vib (V=0) 12 0.125748D+01 0.099502 0.229111 Vib (V=0) 13 0.121814D+01 0.085699 0.197329 Vib (V=0) 14 0.118199D+01 0.072614 0.167200 Vib (V=0) 15 0.113298D+01 0.054221 0.124849 Vib (V=0) 16 0.113002D+01 0.053087 0.122238 Vib (V=0) 17 0.111595D+01 0.047645 0.109706 Vib (V=0) 18 0.110492D+01 0.043331 0.099774 Vib (V=0) 19 0.109218D+01 0.038295 0.088176 Vib (V=0) 20 0.106500D+01 0.027348 0.062971 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.766960D+08 7.884773 18.155360 Rotational 0.102325D+07 6.009982 13.838495 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003040 -0.000005648 -0.000006947 2 6 -0.000010835 -0.000005086 0.000008280 3 6 0.000017666 0.000011852 -0.000003770 4 6 -0.000004933 -0.000014660 0.000019657 5 6 0.000022368 0.000046233 -0.000030705 6 6 0.000016991 0.000011040 -0.000000274 7 1 -0.000002502 -0.000003608 0.000000399 8 1 -0.000003062 0.000001448 0.000000606 9 1 -0.000005853 -0.000006216 -0.000000477 10 8 -0.000032247 -0.000041995 -0.000000089 11 1 0.000013678 0.000007665 0.000011745 12 1 -0.000001046 0.000003133 -0.000001624 13 1 -0.000001718 -0.000001581 -0.000003542 14 1 -0.000003194 0.000002212 0.000000316 15 1 -0.000000593 -0.000002823 0.000006772 16 1 0.000006612 -0.000002316 -0.000002983 17 6 -0.000005110 0.000009090 0.000005718 18 6 -0.000000720 -0.000017581 -0.000000422 19 1 0.000001104 -0.000000392 -0.000001512 20 1 -0.000001008 0.000003249 0.000001423 21 1 0.000001961 0.000001823 0.000000284 22 6 0.000003368 -0.000007144 0.000006442 23 1 0.000000941 0.000005420 -0.000001273 24 1 0.000000198 0.000003149 -0.000002649 25 1 -0.000004093 -0.000000849 -0.000005386 26 6 -0.000011522 -0.000007624 -0.000004603 27 1 0.000001425 0.000002816 -0.000000345 28 1 0.000000513 0.000004534 0.000001684 29 1 0.000003680 0.000001005 0.000006285 30 1 -0.000000896 0.000001288 -0.000001115 31 1 0.000001869 0.000001568 -0.000001896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046233 RMS 0.000010278 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040160 RMS 0.000004597 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 --- 0.00094 0.00254 0.00309 0.00341 0.00352 Eigenvalues --- 0.00426 0.00511 0.00529 0.01494 0.01642 Eigenvalues --- 0.03400 0.03713 0.03786 0.03820 0.03954 Eigenvalues --- 0.04080 0.04242 0.04487 0.04524 0.04549 Eigenvalues --- 0.04596 0.04651 0.04690 0.04739 0.04868 Eigenvalues --- 0.04939 0.05096 0.05266 0.05621 0.05823 Eigenvalues --- 0.06124 0.06487 0.06656 0.07027 0.07285 Eigenvalues --- 0.07464 0.07791 0.08838 0.10909 0.11674 Eigenvalues --- 0.11734 0.11768 0.12366 0.12828 0.13519 Eigenvalues --- 0.13846 0.14149 0.14319 0.15228 0.15481 Eigenvalues --- 0.17291 0.17437 0.17997 0.18711 0.20028 Eigenvalues --- 0.20711 0.23059 0.24270 0.25050 0.26072 Eigenvalues --- 0.26204 0.26525 0.27296 0.27578 0.28256 Eigenvalues --- 0.30262 0.30906 0.31917 0.32004 0.32306 Eigenvalues --- 0.32414 0.32531 0.32774 0.32897 0.32921 Eigenvalues --- 0.33004 0.33042 0.33257 0.33266 0.33435 Eigenvalues --- 0.33777 0.33865 0.34124 0.34306 0.34340 Eigenvalues --- 0.35497 0.52549 Angle between quadratic step and forces= 75.56 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026713 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91379 0.00001 0.00000 0.00004 0.00004 2.91384 R2 2.89907 0.00001 0.00000 0.00005 0.00005 2.89911 R3 2.07091 -0.00000 0.00000 -0.00000 -0.00000 2.07090 R4 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R5 2.91361 0.00001 0.00000 0.00005 0.00005 2.91365 R6 2.07802 -0.00001 0.00000 -0.00002 -0.00002 2.07801 R7 2.96075 0.00001 0.00000 -0.00000 -0.00000 2.96075 R8 2.90060 -0.00001 0.00000 -0.00005 -0.00005 2.90055 R9 2.07087 -0.00000 0.00000 -0.00001 -0.00001 2.07086 R10 2.06207 0.00001 0.00000 0.00002 0.00002 2.06209 R11 2.88471 0.00001 0.00000 0.00007 0.00007 2.88478 R12 2.07048 0.00000 0.00000 0.00001 0.00001 2.07049 R13 2.07183 -0.00000 0.00000 0.00000 0.00000 2.07183 R14 2.87419 -0.00001 0.00000 -0.00001 -0.00001 2.87418 R15 2.08016 0.00000 0.00000 0.00003 0.00003 2.08019 R16 2.70617 -0.00004 0.00000 -0.00019 -0.00019 2.70598 R17 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R18 2.07042 0.00000 0.00000 0.00001 0.00001 2.07043 R19 1.82106 0.00002 0.00000 0.00003 0.00003 1.82109 R20 2.91002 0.00001 0.00000 0.00005 0.00005 2.91008 R21 2.91366 -0.00000 0.00000 -0.00000 -0.00000 2.91366 R22 2.91355 0.00000 0.00000 0.00002 0.00002 2.91358 R23 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R24 2.06634 -0.00000 0.00000 -0.00001 -0.00001 2.06634 R25 2.06375 -0.00000 0.00000 -0.00000 -0.00000 2.06375 R26 2.06209 -0.00000 0.00000 -0.00001 -0.00001 2.06208 R27 2.06744 0.00000 0.00000 0.00001 0.00001 2.06745 R28 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.06741 0.00000 0.00000 0.00001 0.00001 2.06742 R30 2.06190 -0.00000 0.00000 -0.00001 -0.00001 2.06189 R31 2.06576 0.00000 0.00000 -0.00000 -0.00000 2.06575 A1 1.96034 0.00000 0.00000 -0.00001 -0.00001 1.96033 A2 1.91233 0.00000 0.00000 0.00002 0.00002 1.91236 A3 1.93245 0.00000 0.00000 0.00001 0.00001 1.93245 A4 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A5 1.89513 -0.00000 0.00000 -0.00003 -0.00003 1.89511 A6 1.85756 -0.00000 0.00000 0.00000 0.00000 1.85757 A7 1.90092 -0.00000 0.00000 -0.00001 -0.00001 1.90091 A8 1.86223 -0.00000 0.00000 -0.00004 -0.00004 1.86219 A9 1.99569 0.00001 0.00000 0.00005 0.00005 1.99573 A10 1.86188 -0.00000 0.00000 -0.00005 -0.00005 1.86183 A11 1.99416 0.00000 0.00000 0.00002 0.00002 1.99419 A12 1.83835 -0.00000 0.00000 0.00002 0.00002 1.83837 A13 1.95434 0.00000 0.00000 -0.00000 -0.00000 1.95434 A14 1.91304 -0.00000 0.00000 -0.00003 -0.00003 1.91302 A15 1.93449 -0.00000 0.00000 -0.00001 -0.00001 1.93449 A16 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A17 1.89832 0.00000 0.00000 0.00004 0.00004 1.89836 A18 1.85823 -0.00000 0.00000 -0.00001 -0.00001 1.85822 A19 1.94970 0.00000 0.00000 0.00000 0.00000 1.94970 A20 1.92141 0.00000 0.00000 0.00002 0.00002 1.92144 A21 1.91779 -0.00000 0.00000 -0.00001 -0.00001 1.91778 A22 1.88890 -0.00000 0.00000 0.00001 0.00001 1.88891 A23 1.91870 -0.00000 0.00000 -0.00005 -0.00005 1.91865 A24 1.86524 0.00000 0.00000 0.00003 0.00003 1.86527 A25 1.93053 -0.00000 0.00000 -0.00004 -0.00004 1.93049 A26 1.89904 -0.00000 0.00000 -0.00008 -0.00008 1.89895 A27 1.95890 0.00000 0.00000 0.00009 0.00009 1.95899 A28 1.89552 -0.00000 0.00000 -0.00007 -0.00007 1.89545 A29 1.87461 -0.00000 0.00000 0.00004 0.00004 1.87465 A30 1.90414 0.00000 0.00000 0.00006 0.00006 1.90420 A31 1.94914 0.00000 0.00000 -0.00001 -0.00001 1.94913 A32 1.92941 -0.00000 0.00000 -0.00006 -0.00006 1.92934 A33 1.92189 -0.00000 0.00000 -0.00001 -0.00001 1.92188 A34 1.90936 0.00000 0.00000 0.00003 0.00003 1.90939 A35 1.88754 0.00000 0.00000 0.00005 0.00005 1.88758 A36 1.86409 0.00000 0.00000 0.00001 0.00001 1.86411 A37 1.89780 0.00001 0.00000 0.00006 0.00006 1.89786 A38 1.96330 0.00000 0.00000 0.00001 0.00001 1.96331 A39 1.91568 -0.00000 0.00000 0.00000 0.00000 1.91568 A40 1.91524 0.00000 0.00000 0.00003 0.00003 1.91526 A41 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A42 1.89648 -0.00000 0.00000 -0.00000 -0.00000 1.89648 A43 1.87435 -0.00000 0.00000 -0.00004 -0.00004 1.87431 A44 1.95421 0.00000 0.00000 0.00000 0.00000 1.95421 A45 1.92107 -0.00000 0.00000 -0.00003 -0.00003 1.92104 A46 1.95402 -0.00000 0.00000 -0.00002 -0.00002 1.95401 A47 1.87257 0.00000 0.00000 0.00003 0.00003 1.87259 A48 1.88542 -0.00000 0.00000 -0.00002 -0.00002 1.88541 A49 1.87285 0.00000 0.00000 0.00004 0.00004 1.87289 A50 1.96058 0.00000 0.00000 0.00003 0.00003 1.96061 A51 1.94116 -0.00000 0.00000 -0.00005 -0.00005 1.94111 A52 1.92442 -0.00001 0.00000 -0.00005 -0.00005 1.92437 A53 1.88451 0.00000 0.00000 -0.00001 -0.00001 1.88450 A54 1.87157 0.00001 0.00000 0.00007 0.00007 1.87164 A55 1.87826 0.00000 0.00000 0.00002 0.00002 1.87828 A56 1.94122 -0.00000 0.00000 -0.00003 -0.00003 1.94119 A57 1.96029 0.00000 0.00000 0.00002 0.00002 1.96031 A58 1.92428 -0.00001 0.00000 -0.00005 -0.00005 1.92423 A59 1.88436 -0.00000 0.00000 -0.00001 -0.00001 1.88435 A60 1.87842 0.00000 0.00000 0.00001 0.00001 1.87843 A61 1.87195 0.00001 0.00000 0.00007 0.00007 1.87203 D1 -0.96151 0.00000 0.00000 0.00002 0.00002 -0.96149 D2 1.04221 -0.00000 0.00000 -0.00007 -0.00007 1.04214 D3 3.06713 -0.00000 0.00000 -0.00004 -0.00004 3.06709 D4 1.15615 0.00000 0.00000 0.00003 0.00003 1.15619 D5 -3.12332 -0.00000 0.00000 -0.00005 -0.00005 -3.12337 D6 -1.09840 -0.00000 0.00000 -0.00002 -0.00002 -1.09842 D7 -3.08339 0.00000 0.00000 0.00005 0.00005 -3.08333 D8 -1.07967 -0.00000 0.00000 -0.00003 -0.00003 -1.07970 D9 0.94525 0.00000 0.00000 -0.00000 -0.00000 0.94525 D10 0.98027 0.00000 0.00000 0.00004 0.00004 0.98031 D11 3.11047 0.00000 0.00000 0.00002 0.00002 3.11049 D12 -1.11705 -0.00000 0.00000 -0.00001 -0.00001 -1.11706 D13 -1.14276 0.00000 0.00000 0.00001 0.00001 -1.14275 D14 0.98744 -0.00000 0.00000 -0.00001 -0.00001 0.98743 D15 3.04310 -0.00000 0.00000 -0.00004 -0.00004 3.04306 D16 3.12333 0.00000 0.00000 0.00002 0.00002 3.12335 D17 -1.02966 0.00000 0.00000 0.00000 0.00000 -1.02966 D18 1.02600 0.00000 0.00000 -0.00003 -0.00003 1.02598 D19 0.96252 -0.00000 0.00000 -0.00000 -0.00000 0.96251 D20 -1.15132 -0.00000 0.00000 0.00002 0.00002 -1.15130 D21 3.08577 -0.00000 0.00000 0.00005 0.00005 3.08581 D22 -1.04143 0.00000 0.00000 0.00008 0.00008 -1.04135 D23 3.12793 0.00000 0.00000 0.00009 0.00009 3.12802 D24 1.08182 0.00000 0.00000 0.00012 0.00012 1.08195 D25 -3.06528 0.00000 0.00000 0.00007 0.00007 -3.06521 D26 1.10408 0.00000 0.00000 0.00009 0.00009 1.10416 D27 -0.94203 0.00000 0.00000 0.00012 0.00012 -0.94191 D28 1.10589 -0.00000 0.00000 0.00010 0.00010 1.10599 D29 -3.06348 0.00000 0.00000 0.00011 0.00011 -3.06336 D30 -1.00756 -0.00000 0.00000 0.00008 0.00008 -1.00749 D31 -1.10110 -0.00000 0.00000 0.00006 0.00006 -1.10104 D32 1.01272 -0.00000 0.00000 0.00007 0.00007 1.01279 D33 3.06863 -0.00000 0.00000 0.00004 0.00004 3.06867 D34 -3.13858 0.00000 0.00000 0.00010 0.00010 -3.13848 D35 -1.02476 0.00000 0.00000 0.00011 0.00011 -1.02465 D36 1.03115 -0.00000 0.00000 0.00007 0.00007 1.03123 D37 -0.98504 0.00000 0.00000 -0.00005 -0.00005 -0.98509 D38 1.11405 0.00000 0.00000 -0.00002 -0.00002 1.11403 D39 -3.11939 0.00000 0.00000 0.00002 0.00002 -3.11937 D40 1.13477 -0.00000 0.00000 -0.00008 -0.00008 1.13469 D41 -3.04932 -0.00000 0.00000 -0.00006 -0.00006 -3.04938 D42 -0.99958 0.00000 0.00000 -0.00001 -0.00001 -0.99959 D43 -3.12894 -0.00000 0.00000 -0.00007 -0.00007 -3.12901 D44 -1.02985 -0.00000 0.00000 -0.00004 -0.00004 -1.02989 D45 1.01990 0.00000 0.00000 0.00000 0.00000 1.01990 D46 0.96370 0.00000 0.00000 0.00008 0.00008 0.96377 D47 -1.11710 0.00000 0.00000 0.00024 0.00024 -1.11686 D48 3.05701 -0.00000 0.00000 0.00016 0.00016 3.05717 D49 -1.15434 -0.00000 0.00000 0.00004 0.00004 -1.15429 D50 3.04806 0.00000 0.00000 0.00021 0.00021 3.04826 D51 0.93898 -0.00000 0.00000 0.00013 0.00013 0.93910 D52 3.09752 -0.00000 0.00000 0.00003 0.00003 3.09755 D53 1.01673 0.00000 0.00000 0.00019 0.00019 1.01692 D54 -1.09235 -0.00000 0.00000 0.00011 0.00011 -1.09224 D55 -0.95890 0.00000 0.00000 -0.00006 -0.00006 -0.95895 D56 -3.10058 0.00000 0.00000 0.00001 0.00001 -3.10057 D57 1.15847 0.00000 0.00000 -0.00004 -0.00004 1.15842 D58 1.12402 -0.00000 0.00000 -0.00022 -0.00022 1.12379 D59 -1.01767 0.00000 0.00000 -0.00016 -0.00016 -1.01782 D60 -3.04180 -0.00000 0.00000 -0.00021 -0.00021 -3.04202 D61 -3.10207 -0.00000 0.00000 -0.00017 -0.00017 -3.10224 D62 1.03943 0.00000 0.00000 -0.00010 -0.00010 1.03933 D63 -0.98471 -0.00000 0.00000 -0.00016 -0.00016 -0.98486 D64 0.99608 -0.00001 0.00000 -0.00230 -0.00230 0.99378 D65 3.12163 -0.00001 0.00000 -0.00227 -0.00227 3.11937 D66 -1.11006 -0.00001 0.00000 -0.00229 -0.00229 -1.11235 D67 1.06204 -0.00000 0.00000 0.00009 0.00009 1.06213 D68 -3.13991 -0.00000 0.00000 0.00011 0.00011 -3.13980 D69 -1.05843 -0.00000 0.00000 0.00012 0.00012 -1.05831 D70 -1.06270 -0.00000 0.00000 0.00008 0.00008 -1.06262 D71 1.01853 -0.00000 0.00000 0.00009 0.00009 1.01863 D72 3.10001 -0.00000 0.00000 0.00011 0.00011 3.10012 D73 -3.09700 0.00000 0.00000 0.00013 0.00013 -3.09686 D74 -1.01576 0.00000 0.00000 0.00015 0.00015 -1.01561 D75 1.06572 0.00000 0.00000 0.00017 0.00017 1.06588 D76 -1.17445 0.00000 0.00000 0.00026 0.00026 -1.17418 D77 0.94015 0.00000 0.00000 0.00023 0.00023 0.94038 D78 3.02234 -0.00000 0.00000 0.00019 0.00019 3.02253 D79 0.97911 0.00000 0.00000 0.00028 0.00028 0.97939 D80 3.09370 0.00000 0.00000 0.00025 0.00025 3.09395 D81 -1.10729 -0.00000 0.00000 0.00021 0.00021 -1.10708 D82 3.02756 0.00000 0.00000 0.00026 0.00026 3.02781 D83 -1.14104 -0.00000 0.00000 0.00022 0.00022 -1.14081 D84 0.94116 -0.00000 0.00000 0.00018 0.00018 0.94135 D85 -0.93890 0.00000 0.00000 0.00014 0.00014 -0.93876 D86 1.17534 0.00000 0.00000 0.00011 0.00011 1.17545 D87 -3.02126 0.00000 0.00000 0.00019 0.00019 -3.02107 D88 -3.09214 -0.00000 0.00000 0.00011 0.00011 -3.09203 D89 -0.97790 -0.00000 0.00000 0.00008 0.00008 -0.97782 D90 1.10869 0.00000 0.00000 0.00016 0.00016 1.10885 D91 1.14256 -0.00000 0.00000 0.00013 0.00013 1.14269 D92 -3.02638 -0.00000 0.00000 0.00011 0.00011 -3.02628 D93 -0.93979 0.00000 0.00000 0.00018 0.00018 -0.93961 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002533 0.001800 NO RMS Displacement 0.000267 0.001200 YES Predicted change in Energy=-3.227073D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5419 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5341 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0959 -DE/DX = 0.0 ! ! R4 R(1,31) 1.0911 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5418 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0996 -DE/DX = 0.0 ! ! R7 R(2,17) 1.5668 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5349 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0959 -DE/DX = 0.0 ! ! R10 R(3,15) 1.0912 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5266 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0957 -DE/DX = 0.0 ! ! R13 R(4,13) 1.0964 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5209 -DE/DX = 0.0 ! ! R15 R(5,9) 1.1008 -DE/DX = 0.0 ! ! R16 R(5,10) 1.4319 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0931 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0956 -DE/DX = 0.0 ! ! R19 R(10,11) 0.9637 -DE/DX = 0.0 ! ! R20 R(17,18) 1.5399 -DE/DX = 0.0 ! ! R21 R(17,22) 1.5418 -DE/DX = 0.0 ! ! R22 R(17,26) 1.5418 -DE/DX = 0.0 ! ! R23 R(18,19) 1.0922 -DE/DX = 0.0 ! ! R24 R(18,20) 1.0935 -DE/DX = 0.0 ! ! R25 R(18,21) 1.0921 -DE/DX = 0.0 ! ! R26 R(22,23) 1.0912 -DE/DX = 0.0 ! ! R27 R(22,24) 1.094 -DE/DX = 0.0 ! ! R28 R(22,25) 1.0931 -DE/DX = 0.0 ! ! R29 R(26,27) 1.094 -DE/DX = 0.0 ! ! R30 R(26,28) 1.0911 -DE/DX = 0.0 ! ! R31 R(26,29) 1.0931 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.3187 -DE/DX = 0.0 ! ! A2 A(2,1,30) 109.5701 -DE/DX = 0.0 ! ! A3 A(2,1,31) 110.7215 -DE/DX = 0.0 ! ! A4 A(6,1,30) 109.0307 -DE/DX = 0.0 ! ! A5 A(6,1,31) 108.5816 -DE/DX = 0.0 ! ! A6 A(30,1,31) 106.4307 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.9141 -DE/DX = 0.0 ! ! A8 A(1,2,16) 106.6958 -DE/DX = 0.0 ! ! A9 A(1,2,17) 114.3471 -DE/DX = 0.0 ! ! A10 A(3,2,16) 106.6751 -DE/DX = 0.0 ! ! A11 A(3,2,17) 114.2584 -DE/DX = 0.0 ! ! A12 A(16,2,17) 105.3311 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.9753 -DE/DX = 0.0 ! ! A14 A(2,3,14) 109.6078 -DE/DX = 0.0 ! ! A15 A(2,3,15) 110.838 -DE/DX = 0.0 ! ! A16 A(4,3,14) 109.0151 -DE/DX = 0.0 ! ! A17 A(4,3,15) 108.7681 -DE/DX = 0.0 ! ! A18 A(14,3,15) 106.468 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.7096 -DE/DX = 0.0 ! ! A20 A(3,4,12) 110.0902 -DE/DX = 0.0 ! ! A21 A(3,4,13) 109.8807 -DE/DX = 0.0 ! ! A22 A(5,4,12) 108.2263 -DE/DX = 0.0 ! ! A23 A(5,4,13) 109.9308 -DE/DX = 0.0 ! ! A24 A(12,4,13) 106.872 -DE/DX = 0.0 ! ! A25 A(4,5,6) 110.6087 -DE/DX = 0.0 ! ! A26 A(4,5,9) 108.8021 -DE/DX = 0.0 ! ! A27 A(4,5,10) 112.2418 -DE/DX = 0.0 ! ! A28 A(6,5,9) 108.6014 -DE/DX = 0.0 ! ! A29 A(6,5,10) 107.4096 -DE/DX = 0.0 ! ! A30 A(9,5,10) 109.1026 -DE/DX = 0.0 ! ! A31 A(1,6,5) 111.6769 -DE/DX = 0.0 ! ! A32 A(1,6,7) 110.5432 -DE/DX = 0.0 ! ! A33 A(1,6,8) 110.1154 -DE/DX = 0.0 ! ! A34 A(5,6,7) 109.4 -DE/DX = 0.0 ! ! A35 A(5,6,8) 108.1505 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.8054 -DE/DX = 0.0 ! ! A37 A(5,10,11) 108.7394 -DE/DX = 0.0 ! ! A38 A(2,17,18) 112.4893 -DE/DX = 0.0 ! ! A39 A(2,17,22) 109.7603 -DE/DX = 0.0 ! ! A40 A(2,17,26) 109.7365 -DE/DX = 0.0 ! ! A41 A(18,17,22) 108.6633 -DE/DX = 0.0 ! ! A42 A(18,17,26) 108.6603 -DE/DX = 0.0 ! ! A43 A(22,17,26) 107.39 -DE/DX = 0.0 ! ! A44 A(17,18,19) 111.9678 -DE/DX = 0.0 ! ! A45 A(17,18,20) 110.0675 -DE/DX = 0.0 ! ! A46 A(17,18,21) 111.9563 -DE/DX = 0.0 ! ! A47 A(19,18,20) 107.2916 -DE/DX = 0.0 ! ! A48 A(19,18,21) 108.0258 -DE/DX = 0.0 ! ! A49 A(20,18,21) 107.3086 -DE/DX = 0.0 ! ! A50 A(17,22,23) 112.3345 -DE/DX = 0.0 ! ! A51 A(17,22,24) 111.2174 -DE/DX = 0.0 ! ! A52 A(17,22,25) 110.2583 -DE/DX = 0.0 ! ! A53 A(23,22,24) 107.9738 -DE/DX = 0.0 ! ! A54 A(23,22,25) 107.2373 -DE/DX = 0.0 ! ! A55 A(24,22,25) 107.6175 -DE/DX = 0.0 ! ! A56 A(17,26,27) 111.222 -DE/DX = 0.0 ! ! A57 A(17,26,28) 112.3173 -DE/DX = 0.0 ! ! A58 A(17,26,29) 110.2504 -DE/DX = 0.0 ! ! A59 A(27,26,28) 107.9652 -DE/DX = 0.0 ! ! A60 A(27,26,29) 107.6262 -DE/DX = 0.0 ! ! A61 A(28,26,29) 107.2593 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.0894 -DE/DX = 0.0 ! ! D2 D(6,1,2,16) 59.7102 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 175.7312 -DE/DX = 0.0 ! ! D4 D(30,1,2,3) 66.2446 -DE/DX = 0.0 ! ! D5 D(30,1,2,16) -178.9558 -DE/DX = 0.0 ! ! D6 D(30,1,2,17) -62.9348 -DE/DX = 0.0 ! ! D7 D(31,1,2,3) -176.662 -DE/DX = 0.0 ! ! D8 D(31,1,2,16) -61.8624 -DE/DX = 0.0 ! ! D9 D(31,1,2,17) 54.1587 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 56.1675 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 178.218 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -64.003 -DE/DX = 0.0 ! ! D13 D(30,1,6,5) -65.4749 -DE/DX = 0.0 ! ! D14 D(30,1,6,7) 56.5755 -DE/DX = 0.0 ! ! D15 D(30,1,6,8) 174.3546 -DE/DX = 0.0 ! ! D16 D(31,1,6,5) 178.9546 -DE/DX = 0.0 ! ! D17 D(31,1,6,7) -58.995 -DE/DX = 0.0 ! ! D18 D(31,1,6,8) 58.7841 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 55.148 -DE/DX = 0.0 ! ! D20 D(1,2,3,14) -65.9647 -DE/DX = 0.0 ! ! D21 D(1,2,3,15) 176.804 -DE/DX = 0.0 ! ! D22 D(16,2,3,4) -59.665 -DE/DX = 0.0 ! ! D23 D(16,2,3,14) 179.2223 -DE/DX = 0.0 ! ! D24 D(16,2,3,15) 61.991 -DE/DX = 0.0 ! ! D25 D(17,2,3,4) -175.6235 -DE/DX = 0.0 ! ! D26 D(17,2,3,14) 63.2638 -DE/DX = 0.0 ! ! D27 D(17,2,3,15) -53.9675 -DE/DX = 0.0 ! ! D28 D(1,2,17,18) 63.3686 -DE/DX = 0.0 ! ! D29 D(1,2,17,22) -175.5177 -DE/DX = 0.0 ! ! D30 D(1,2,17,26) -57.7247 -DE/DX = 0.0 ! ! D31 D(3,2,17,18) -63.085 -DE/DX = 0.0 ! ! D32 D(3,2,17,22) 58.0288 -DE/DX = 0.0 ! ! D33 D(3,2,17,26) 175.8218 -DE/DX = 0.0 ! ! D34 D(16,2,17,18) -179.8218 -DE/DX = 0.0 ! ! D35 D(16,2,17,22) -58.7081 -DE/DX = 0.0 ! ! D36 D(16,2,17,26) 59.0849 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) -56.4413 -DE/DX = 0.0 ! ! D38 D(2,3,4,12) 63.8291 -DE/DX = 0.0 ! ! D39 D(2,3,4,13) -178.7266 -DE/DX = 0.0 ! ! D40 D(14,3,4,5) 65.0132 -DE/DX = 0.0 ! ! D41 D(14,3,4,12) -174.7164 -DE/DX = 0.0 ! ! D42 D(14,3,4,13) -57.2721 -DE/DX = 0.0 ! ! D43 D(15,3,4,5) -179.2788 -DE/DX = 0.0 ! ! D44 D(15,3,4,12) -59.0084 -DE/DX = 0.0 ! ! D45 D(15,3,4,13) 58.4359 -DE/DX = 0.0 ! ! D46 D(3,4,5,6) 55.2201 -DE/DX = 0.0 ! ! D47 D(3,4,5,9) -63.9913 -DE/DX = 0.0 ! ! D48 D(3,4,5,10) 175.1628 -DE/DX = 0.0 ! ! D49 D(12,4,5,6) -66.1361 -DE/DX = 0.0 ! ! D50 D(12,4,5,9) 174.6525 -DE/DX = 0.0 ! ! D51 D(12,4,5,10) 53.8066 -DE/DX = 0.0 ! ! D52 D(13,4,5,6) 177.4767 -DE/DX = 0.0 ! ! D53 D(13,4,5,9) 58.2653 -DE/DX = 0.0 ! ! D54 D(13,4,5,10) -62.5806 -DE/DX = 0.0 ! ! D55 D(4,5,6,1) -54.944 -DE/DX = 0.0 ! ! D56 D(4,5,6,7) -177.6496 -DE/DX = 0.0 ! ! D57 D(4,5,6,8) 66.3727 -DE/DX = 0.0 ! ! D58 D(9,5,6,1) 64.3886 -DE/DX = 0.0 ! ! D59 D(9,5,6,7) -58.317 -DE/DX = 0.0 ! ! D60 D(9,5,6,8) -174.2947 -DE/DX = 0.0 ! ! D61 D(10,5,6,1) -177.745 -DE/DX = 0.0 ! ! D62 D(10,5,6,7) 59.5493 -DE/DX = 0.0 ! ! D63 D(10,5,6,8) -56.4284 -DE/DX = 0.0 ! ! D64 D(4,5,10,11) 56.9394 -DE/DX = 0.0 ! ! D65 D(6,5,10,11) 178.7265 -DE/DX = 0.0 ! ! D66 D(9,5,10,11) -63.7331 -DE/DX = 0.0 ! ! D67 D(2,17,18,19) 60.8556 -DE/DX = 0.0 ! ! D68 D(2,17,18,20) -179.8975 -DE/DX = 0.0 ! ! D69 D(2,17,18,21) -60.6366 -DE/DX = 0.0 ! ! D70 D(22,17,18,19) -60.8838 -DE/DX = 0.0 ! ! D71 D(22,17,18,20) 58.3631 -DE/DX = 0.0 ! ! D72 D(22,17,18,21) 177.624 -DE/DX = 0.0 ! ! D73 D(26,17,18,19) -177.4373 -DE/DX = 0.0 ! ! D74 D(26,17,18,20) -58.1903 -DE/DX = 0.0 ! ! D75 D(26,17,18,21) 61.0706 -DE/DX = 0.0 ! ! D76 D(2,17,22,23) -67.2757 -DE/DX = 0.0 ! ! D77 D(2,17,22,24) 53.8797 -DE/DX = 0.0 ! ! D78 D(2,17,22,25) 173.1785 -DE/DX = 0.0 ! ! D79 D(18,17,22,23) 56.1148 -DE/DX = 0.0 ! ! D80 D(18,17,22,24) 177.2702 -DE/DX = 0.0 ! ! D81 D(18,17,22,25) -63.431 -DE/DX = 0.0 ! ! D82 D(26,17,22,23) 173.4809 -DE/DX = 0.0 ! ! D83 D(26,17,22,24) -65.3637 -DE/DX = 0.0 ! ! D84 D(26,17,22,25) 53.9351 -DE/DX = 0.0 ! ! D85 D(2,17,26,27) -53.7871 -DE/DX = 0.0 ! ! D86 D(2,17,26,28) 67.3485 -DE/DX = 0.0 ! ! D87 D(2,17,26,29) -173.0946 -DE/DX = 0.0 ! ! D88 D(18,17,26,27) -177.1603 -DE/DX = 0.0 ! ! D89 D(18,17,26,28) -56.0247 -DE/DX = 0.0 ! ! D90 D(18,17,26,29) 63.5322 -DE/DX = 0.0 ! ! D91 D(22,17,26,27) 65.4716 -DE/DX = 0.0 ! ! D92 D(22,17,26,28) -173.3929 -DE/DX = 0.0 ! ! D93 D(22,17,26,29) -53.8359 -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 0.667005D+00 0.169536D+01 0.565510D+01 x 0.148158D+00 0.376579D+00 0.125613D+01 y -0.473245D+00 -0.120287D+01 -0.401234D+01 z 0.446076D+00 0.113381D+01 0.378199D+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 0.122853D+03 0.182050D+02 0.202558D+02 aniso 0.300670D+02 0.445547D+01 0.495738D+01 xx 0.127704D+03 0.189238D+02 0.210555D+02 yx 0.129684D+02 0.192171D+01 0.213820D+01 yy 0.119530D+03 0.177125D+02 0.197078D+02 zx -0.602266D+01 -0.892466D+00 -0.993002D+00 zy -0.885650D+01 -0.131240D+01 -0.146024D+01 zz 0.121327D+03 0.179788D+02 0.200041D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.02798572 0.03466961 -0.00459380 6 -0.63903353 2.07268200 1.98621381 6 1.84294091 2.94192948 3.24052983 6 3.78399229 3.85513195 1.28813083 6 4.34714657 1.82796024 -0.68544519 6 1.92138102 0.94377527 -1.94832225 1 2.35792743 -0.56024858 -3.29528792 1 1.15172331 2.52329172 -3.04349568 1 5.23491865 0.20094885 0.25888618 8 5.99405301 2.72677072 -2.63561952 1 7.53283500 3.32896573 -1.87026662 1 3.07071715 5.53330349 0.30739318 1 5.53448780 4.41596639 2.24401575 1 2.65983083 1.37689762 4.32306339 1 1.49064503 4.46314995 4.58734398 1 -1.39038384 3.71111913 0.95220187 6 -2.76689348 1.31123944 3.89892559 6 -2.02590921 -0.97865802 5.53463670 1 -0.34765196 -0.60192040 6.67535351 1 -3.56092376 -1.44660761 6.83637706 1 -1.65748221 -2.65678923 4.39130253 6 -3.36254880 3.55818352 5.65558141 1 -1.79314553 4.00448401 6.91652991 1 -3.81157045 5.25888149 4.56915227 1 -4.99690880 3.12477345 6.84230350 6 -5.21027436 0.66868558 2.44778773 1 -5.75823728 2.21103068 1.18481183 1 -5.02089376 -1.04391786 1.31528438 1 -6.76707521 0.35988894 3.77004402 1 0.69819723 -1.66019204 0.93814382 1 -1.73544061 -0.54159637 -1.00649982 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.667005D+00 0.169536D+01 0.565510D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.667005D+00 0.169536D+01 0.565510D+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 0.122853D+03 0.182050D+02 0.202558D+02 aniso 0.300670D+02 0.445547D+01 0.495738D+01 xx 0.132662D+03 0.196584D+02 0.218729D+02 yx 0.613010D+01 0.908387D+00 0.101072D+01 yy 0.112634D+03 0.166907D+02 0.185709D+02 zx -0.127287D+02 -0.188620D+01 -0.209868D+01 zy 0.115944D+01 0.171811D+00 0.191166D+00 zz 0.123265D+03 0.182659D+02 0.203236D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\Freq\RB3LYP\6-311+G(2d,p)\C10H20O1\BESSELMAN\25-D ec-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C10H20O UW-Bootcamp trans-4-tertbutylcyclohexanol\\0,1 \C,-0.0131788969,0.0131381864,0.0146806646\C,0.0088839287,-0.011719442 3,1.5562351897\C,1.474332831,-0.0373949531,2.0347637196\C,2.2872713179 ,1.1301187374,1.4585194574\C,2.2431808666,1.1501193064,-0.0672370753\C 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In the beginning the Universe was created. This has made a lot of people very angry and been widely regarded as a bad move. -D.Adams Job cpu time: 0 days 6 hours 46 minutes 30.8 seconds. Elapsed time: 0 days 0 hours 33 minutes 54.7 seconds. File lengths (MBytes): RWF= 421 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 07:09:11 2021.