Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124646/Gau-30611.inp" -scrdir="/scratch/webmo-13362/124646/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 30612. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 27-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------- #N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/14=-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=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 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; 1/14=-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=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; ------------------------- 4. cis-4-tBu-cyclohexanol ------------------------- 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 5 A10 6 D9 0 H 4 B12 5 A11 6 D10 0 H 3 B13 4 A12 5 D11 0 H 3 B14 4 A13 5 D12 0 C 2 B15 1 A14 6 D13 0 C 16 B16 2 A15 1 D14 0 H 17 B17 16 A16 2 D15 0 H 17 B18 16 A17 2 D16 0 H 17 B19 16 A18 2 D17 0 C 16 B20 2 A19 1 D18 0 H 21 B21 16 A20 2 D19 0 H 21 B22 16 A21 2 D20 0 H 21 B23 16 A22 2 D21 0 C 16 B24 2 A23 1 D22 0 H 25 B25 16 A24 2 D23 0 H 25 B26 16 A25 2 D24 0 H 25 B27 16 A26 2 D25 0 H 2 B28 1 A27 6 D26 0 H 1 B29 2 A28 3 D27 0 H 1 B30 2 A29 3 D28 0 Variables: B1 1.5335 B2 1.53338 B3 1.52846 B4 1.52362 B5 1.52921 B6 1.09642 B7 1.0938 B8 1.09807 B9 1.43615 B10 0.96606 B11 1.09711 B12 1.09698 B13 1.09279 B14 1.09449 B15 1.55066 B16 1.53295 B17 1.09186 B18 1.09534 B19 1.09413 B20 1.53305 B21 1.09193 B22 1.09419 B23 1.09518 B24 1.53143 B25 1.09303 B26 1.09465 B27 1.09284 B28 1.1035 B29 1.09245 B30 1.09438 A1 108.55949 A2 111.38999 A3 111.72487 A4 111.42179 A5 109.58822 A6 110.5725 A7 109.44578 A8 106.33318 A9 107.83176 A10 108.37189 A11 109.67118 A12 109.01052 A13 108.76804 A14 114.09064 A15 109.77232 A16 112.04428 A17 110.95429 A18 110.04166 A19 109.63384 A20 112.16751 A21 110.10231 A22 110.8598 A23 112.20335 A24 111.69823 A25 109.79458 A26 111.72185 A27 107.07058 A28 110.76634 A29 109.71611 D1 -57.52056 D2 57.05249 D3 57.32133 D4 63.24501 D5 -178.48499 D6 175.1165 D7 -66.92516 D8 179.76892 D9 66.9229 D10 -177.04187 D11 179.84863 D12 -63.41219 D13 -174.76529 D14 55.22178 D15 -69.35351 D16 51.75418 D17 171.11202 D18 173.16676 D19 66.31568 D20 -174.10658 D21 -54.80362 D22 -65.82494 D23 58.46307 D24 177.79271 D25 -62.9576 D26 -58.18117 D27 178.33509 D28 -63.27482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5335 estimate D2E/DX2 ! ! R2 R(1,6) 1.5292 estimate D2E/DX2 ! ! R3 R(1,30) 1.0925 estimate D2E/DX2 ! ! R4 R(1,31) 1.0944 estimate D2E/DX2 ! ! R5 R(2,3) 1.5334 estimate D2E/DX2 ! ! R6 R(2,16) 1.5507 estimate D2E/DX2 ! ! R7 R(2,29) 1.1035 estimate D2E/DX2 ! ! R8 R(3,4) 1.5285 estimate D2E/DX2 ! ! R9 R(3,14) 1.0928 estimate D2E/DX2 ! ! R10 R(3,15) 1.0945 estimate D2E/DX2 ! ! R11 R(4,5) 1.5236 estimate D2E/DX2 ! ! R12 R(4,12) 1.0971 estimate D2E/DX2 ! ! R13 R(4,13) 1.097 estimate D2E/DX2 ! ! R14 R(5,6) 1.5179 estimate D2E/DX2 ! ! R15 R(5,9) 1.0981 estimate D2E/DX2 ! ! R16 R(5,10) 1.4361 estimate D2E/DX2 ! ! R17 R(6,7) 1.0964 estimate D2E/DX2 ! ! R18 R(6,8) 1.0938 estimate D2E/DX2 ! ! R19 R(10,11) 0.9661 estimate D2E/DX2 ! ! R20 R(16,17) 1.5329 estimate D2E/DX2 ! ! R21 R(16,21) 1.5331 estimate D2E/DX2 ! ! R22 R(16,25) 1.5314 estimate D2E/DX2 ! ! R23 R(17,18) 1.0919 estimate D2E/DX2 ! ! R24 R(17,19) 1.0953 estimate D2E/DX2 ! ! R25 R(17,20) 1.0941 estimate D2E/DX2 ! ! R26 R(21,22) 1.0919 estimate D2E/DX2 ! ! R27 R(21,23) 1.0942 estimate D2E/DX2 ! ! R28 R(21,24) 1.0952 estimate D2E/DX2 ! ! R29 R(25,26) 1.093 estimate D2E/DX2 ! ! R30 R(25,27) 1.0946 estimate D2E/DX2 ! ! R31 R(25,28) 1.0928 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.4218 estimate D2E/DX2 ! ! A2 A(2,1,30) 110.7663 estimate D2E/DX2 ! ! A3 A(2,1,31) 109.7161 estimate D2E/DX2 ! ! A4 A(6,1,30) 108.602 estimate D2E/DX2 ! ! A5 A(6,1,31) 108.8341 estimate D2E/DX2 ! ! A6 A(30,1,31) 107.3919 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.5595 estimate D2E/DX2 ! ! A8 A(1,2,16) 114.0906 estimate D2E/DX2 ! ! A9 A(1,2,29) 107.0706 estimate D2E/DX2 ! ! A10 A(3,2,16) 113.6943 estimate D2E/DX2 ! ! A11 A(3,2,29) 107.2621 estimate D2E/DX2 ! ! A12 A(16,2,29) 105.7067 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.39 estimate D2E/DX2 ! ! A14 A(2,3,14) 110.9794 estimate D2E/DX2 ! ! A15 A(2,3,15) 109.247 estimate D2E/DX2 ! ! A16 A(4,3,14) 109.0105 estimate D2E/DX2 ! ! A17 A(4,3,15) 108.768 estimate D2E/DX2 ! ! A18 A(14,3,15) 107.3356 estimate D2E/DX2 ! ! A19 A(3,4,5) 111.7249 estimate D2E/DX2 ! ! A20 A(3,4,12) 109.8315 estimate D2E/DX2 ! ! A21 A(3,4,13) 110.4613 estimate D2E/DX2 ! ! A22 A(5,4,12) 108.3719 estimate D2E/DX2 ! ! A23 A(5,4,13) 109.6712 estimate D2E/DX2 ! ! A24 A(12,4,13) 106.6273 estimate D2E/DX2 ! ! A25 A(4,5,6) 110.6317 estimate D2E/DX2 ! ! A26 A(4,5,9) 109.7113 estimate D2E/DX2 ! ! A27 A(4,5,10) 111.3427 estimate D2E/DX2 ! ! A28 A(6,5,9) 109.4458 estimate D2E/DX2 ! ! A29 A(6,5,10) 106.3332 estimate D2E/DX2 ! ! A30 A(9,5,10) 109.3065 estimate D2E/DX2 ! ! A31 A(1,6,5) 111.9173 estimate D2E/DX2 ! ! A32 A(1,6,7) 109.5882 estimate D2E/DX2 ! ! A33 A(1,6,8) 110.5725 estimate D2E/DX2 ! ! A34 A(5,6,7) 108.2347 estimate D2E/DX2 ! ! A35 A(5,6,8) 108.9424 estimate D2E/DX2 ! ! A36 A(7,6,8) 107.4548 estimate D2E/DX2 ! ! A37 A(5,10,11) 107.8318 estimate D2E/DX2 ! ! A38 A(2,16,17) 109.7723 estimate D2E/DX2 ! ! A39 A(2,16,21) 109.6338 estimate D2E/DX2 ! ! A40 A(2,16,25) 112.2034 estimate D2E/DX2 ! ! A41 A(17,16,21) 107.5591 estimate D2E/DX2 ! ! A42 A(17,16,25) 108.7541 estimate D2E/DX2 ! ! A43 A(21,16,25) 108.7994 estimate D2E/DX2 ! ! A44 A(16,17,18) 112.0443 estimate D2E/DX2 ! ! A45 A(16,17,19) 110.9543 estimate D2E/DX2 ! ! A46 A(16,17,20) 110.0417 estimate D2E/DX2 ! ! A47 A(18,17,19) 108.2391 estimate D2E/DX2 ! ! A48 A(18,17,20) 107.4946 estimate D2E/DX2 ! ! A49 A(19,17,20) 107.912 estimate D2E/DX2 ! ! A50 A(16,21,22) 112.1675 estimate D2E/DX2 ! ! A51 A(16,21,23) 110.1023 estimate D2E/DX2 ! ! A52 A(16,21,24) 110.8598 estimate D2E/DX2 ! ! A53 A(22,21,23) 107.4329 estimate D2E/DX2 ! ! A54 A(22,21,24) 108.2337 estimate D2E/DX2 ! ! A55 A(23,21,24) 107.8846 estimate D2E/DX2 ! ! A56 A(16,25,26) 111.6982 estimate D2E/DX2 ! ! A57 A(16,25,27) 109.7946 estimate D2E/DX2 ! ! A58 A(16,25,28) 111.7219 estimate D2E/DX2 ! ! A59 A(26,25,27) 107.6396 estimate D2E/DX2 ! ! A60 A(26,25,28) 108.2492 estimate D2E/DX2 ! ! A61 A(27,25,28) 107.5637 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 57.3213 estimate D2E/DX2 ! ! D2 D(6,1,2,16) -174.7653 estimate D2E/DX2 ! ! D3 D(6,1,2,29) -58.1812 estimate D2E/DX2 ! ! D4 D(30,1,2,3) 178.3351 estimate D2E/DX2 ! ! D5 D(30,1,2,16) -53.7515 estimate D2E/DX2 ! ! D6 D(30,1,2,29) 62.8326 estimate D2E/DX2 ! ! D7 D(31,1,2,3) -63.2748 estimate D2E/DX2 ! ! D8 D(31,1,2,16) 64.6386 estimate D2E/DX2 ! ! D9 D(31,1,2,29) -178.7773 estimate D2E/DX2 ! ! D10 D(2,1,6,5) -56.8333 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 63.245 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -178.485 estimate D2E/DX2 ! ! D13 D(30,1,6,5) -179.1036 estimate D2E/DX2 ! ! D14 D(30,1,6,7) -59.0253 estimate D2E/DX2 ! ! D15 D(30,1,6,8) 59.2447 estimate D2E/DX2 ! ! D16 D(31,1,6,5) 64.2791 estimate D2E/DX2 ! ! D17 D(31,1,6,7) -175.6425 estimate D2E/DX2 ! ! D18 D(31,1,6,8) -57.3725 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -57.5206 estimate D2E/DX2 ! ! D20 D(1,2,3,14) -179.1802 estimate D2E/DX2 ! ! D21 D(1,2,3,15) 62.6621 estimate D2E/DX2 ! ! D22 D(16,2,3,4) 174.3416 estimate D2E/DX2 ! ! D23 D(16,2,3,14) 52.6819 estimate D2E/DX2 ! ! D24 D(16,2,3,15) -65.4758 estimate D2E/DX2 ! ! D25 D(29,2,3,4) 57.8576 estimate D2E/DX2 ! ! D26 D(29,2,3,14) -63.8021 estimate D2E/DX2 ! ! D27 D(29,2,3,15) 178.0402 estimate D2E/DX2 ! ! D28 D(1,2,16,17) 55.2218 estimate D2E/DX2 ! ! D29 D(1,2,16,21) 173.1668 estimate D2E/DX2 ! ! D30 D(1,2,16,25) -65.8249 estimate D2E/DX2 ! ! D31 D(3,2,16,17) -179.5402 estimate D2E/DX2 ! ! D32 D(3,2,16,21) -61.5952 estimate D2E/DX2 ! ! D33 D(3,2,16,25) 59.4131 estimate D2E/DX2 ! ! D34 D(29,2,16,17) -62.1503 estimate D2E/DX2 ! ! D35 D(29,2,16,21) 55.7947 estimate D2E/DX2 ! ! D36 D(29,2,16,25) 176.803 estimate D2E/DX2 ! ! D37 D(2,3,4,5) 57.0525 estimate D2E/DX2 ! ! D38 D(2,3,4,12) -63.2371 estimate D2E/DX2 ! ! D39 D(2,3,4,13) 179.4255 estimate D2E/DX2 ! ! D40 D(14,3,4,5) 179.8486 estimate D2E/DX2 ! ! D41 D(14,3,4,12) 59.559 estimate D2E/DX2 ! ! D42 D(14,3,4,13) -57.7784 estimate D2E/DX2 ! ! D43 D(15,3,4,5) -63.4122 estimate D2E/DX2 ! ! D44 D(15,3,4,12) 176.2982 estimate D2E/DX2 ! ! D45 D(15,3,4,13) 58.9608 estimate D2E/DX2 ! ! D46 D(3,4,5,6) -54.2176 estimate D2E/DX2 ! ! D47 D(3,4,5,9) -175.0657 estimate D2E/DX2 ! ! D48 D(3,4,5,10) 63.7996 estimate D2E/DX2 ! ! D49 D(12,4,5,6) 66.9229 estimate D2E/DX2 ! ! D50 D(12,4,5,9) -53.9252 estimate D2E/DX2 ! ! D51 D(12,4,5,10) -175.0599 estimate D2E/DX2 ! ! D52 D(13,4,5,6) -177.0419 estimate D2E/DX2 ! ! D53 D(13,4,5,9) 62.11 estimate D2E/DX2 ! ! D54 D(13,4,5,10) -59.0247 estimate D2E/DX2 ! ! D55 D(4,5,6,1) 54.1108 estimate D2E/DX2 ! ! D56 D(4,5,6,7) -66.7557 estimate D2E/DX2 ! ! D57 D(4,5,6,8) 176.6952 estimate D2E/DX2 ! ! D58 D(9,5,6,1) 175.1165 estimate D2E/DX2 ! ! D59 D(9,5,6,7) 54.25 estimate D2E/DX2 ! ! D60 D(9,5,6,8) -62.299 estimate D2E/DX2 ! ! D61 D(10,5,6,1) -66.9252 estimate D2E/DX2 ! ! D62 D(10,5,6,7) 172.2084 estimate D2E/DX2 ! ! D63 D(10,5,6,8) 55.6593 estimate D2E/DX2 ! ! D64 D(4,5,10,11) 59.1904 estimate D2E/DX2 ! ! D65 D(6,5,10,11) 179.7689 estimate D2E/DX2 ! ! D66 D(9,5,10,11) -62.1806 estimate D2E/DX2 ! ! D67 D(2,16,17,18) -69.3535 estimate D2E/DX2 ! ! D68 D(2,16,17,19) 51.7542 estimate D2E/DX2 ! ! D69 D(2,16,17,20) 171.112 estimate D2E/DX2 ! ! D70 D(21,16,17,18) 171.4203 estimate D2E/DX2 ! ! D71 D(21,16,17,19) -67.472 estimate D2E/DX2 ! ! D72 D(21,16,17,20) 51.8858 estimate D2E/DX2 ! ! D73 D(25,16,17,18) 53.7491 estimate D2E/DX2 ! ! D74 D(25,16,17,19) 174.8568 estimate D2E/DX2 ! ! D75 D(25,16,17,20) -65.7853 estimate D2E/DX2 ! ! D76 D(2,16,21,22) 66.3157 estimate D2E/DX2 ! ! D77 D(2,16,21,23) -174.1066 estimate D2E/DX2 ! ! D78 D(2,16,21,24) -54.8036 estimate D2E/DX2 ! ! D79 D(17,16,21,22) -174.3696 estimate D2E/DX2 ! ! D80 D(17,16,21,23) -54.7919 estimate D2E/DX2 ! ! D81 D(17,16,21,24) 64.5111 estimate D2E/DX2 ! ! D82 D(25,16,21,22) -56.7278 estimate D2E/DX2 ! ! D83 D(25,16,21,23) 62.8499 estimate D2E/DX2 ! ! D84 D(25,16,21,24) -177.8471 estimate D2E/DX2 ! ! D85 D(2,16,25,26) 58.4631 estimate D2E/DX2 ! ! D86 D(2,16,25,27) 177.7927 estimate D2E/DX2 ! ! D87 D(2,16,25,28) -62.9576 estimate D2E/DX2 ! ! D88 D(17,16,25,26) -63.168 estimate D2E/DX2 ! ! D89 D(17,16,25,27) 56.1616 estimate D2E/DX2 ! ! D90 D(17,16,25,28) 175.4113 estimate D2E/DX2 ! ! D91 D(21,16,25,26) 179.9507 estimate D2E/DX2 ! ! D92 D(21,16,25,27) -60.7196 estimate D2E/DX2 ! ! D93 D(21,16,25,28) 58.5301 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 1.533505 3 6 0 1.453638 0.000000 2.021564 4 6 0 2.225346 -1.200569 1.474498 5 6 0 2.197501 -1.242570 -0.048284 6 6 0 0.768623 -1.198234 -0.558515 7 1 0 0.268706 -2.127230 -0.259876 8 1 0 0.782729 -1.170080 -1.651861 9 1 0 2.683785 -2.161207 -0.402400 10 8 0 2.864188 -0.103689 -0.614852 11 1 0 3.777541 -0.108763 -0.300169 12 1 0 1.784600 -2.130745 1.854194 13 1 0 3.264823 -1.180052 1.824393 14 1 0 1.499812 -0.014599 3.113278 15 1 0 1.946703 0.917908 1.686540 16 6 0 -0.869843 1.116824 2.166455 17 6 0 -2.301918 1.027220 1.626950 18 1 0 -2.360796 1.305087 0.572678 19 1 0 -2.699070 0.012336 1.736690 20 1 0 -2.955270 1.706207 2.183035 21 6 0 -0.934752 0.920576 3.685510 22 1 0 0.036639 1.068172 4.161886 23 1 0 -1.629771 1.640370 4.128339 24 1 0 -1.288923 -0.085529 3.933965 25 6 0 -0.319600 2.515451 1.872597 26 1 0 -0.252385 2.705790 0.798373 27 1 0 -0.982806 3.272651 2.302782 28 1 0 0.672130 2.659722 2.308425 29 1 0 -0.454181 -0.952104 1.857437 30 1 0 -1.021047 -0.029678 -0.387337 31 1 0 0.463303 0.920167 -0.369200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533505 0.000000 3 C 2.489936 1.533383 0.000000 4 C 2.927059 2.529232 1.528457 0.000000 5 C 2.524940 2.979101 2.526179 1.523616 0.000000 6 C 1.529211 2.530433 2.926058 2.501038 1.517891 7 H 2.159826 2.795268 3.336786 2.774022 2.132521 8 H 2.170345 3.482572 3.913215 3.443283 2.139695 9 H 3.469213 3.952372 3.472705 2.157716 1.098073 10 O 2.931274 3.581865 2.991837 2.444718 1.436147 11 H 3.791009 4.200477 3.286761 2.598229 1.960993 12 H 3.341094 2.797805 2.162781 1.097112 2.139805 13 H 3.921735 3.483706 2.170666 1.096977 2.156387 14 H 3.455742 2.178379 1.092788 2.149076 3.462681 15 H 2.734342 2.157690 1.094490 2.147218 2.782117 16 C 2.587943 1.550661 2.582025 3.928016 4.458745 17 C 3.000162 2.522447 3.913451 5.048010 5.310662 18 H 2.757638 2.863529 4.283973 5.303234 5.258728 19 H 3.209552 2.706735 4.162486 5.078362 5.360721 20 H 4.050976 3.473709 4.730295 5.982488 6.342328 21 C 3.912059 2.520387 3.052963 4.401597 5.332113 22 H 4.296933 2.837380 2.780262 4.142425 5.266345 23 H 4.731824 3.475649 4.078815 5.475011 6.356378 24 H 4.140618 2.725958 3.344583 4.431973 5.417767 25 C 3.152183 2.558246 3.081243 4.521509 4.914092 26 H 2.832384 2.815212 3.424619 4.675034 4.723168 27 H 4.120553 3.502562 4.089693 5.566686 6.002423 28 H 3.585346 2.850681 2.786963 4.243791 4.807153 29 H 2.136084 1.103501 2.138507 2.718133 3.278347 30 H 1.092450 2.175557 3.453657 3.921286 3.456170 31 H 1.094379 2.163710 2.746492 3.316857 2.790674 6 7 8 9 10 6 C 0.000000 7 H 1.096420 0.000000 8 H 1.093800 1.765780 0.000000 9 H 2.149310 2.419519 2.481431 0.000000 10 O 2.364867 3.310174 2.558329 2.076309 0.000000 11 H 3.210495 4.048180 3.452878 2.327935 0.966057 12 H 2.779020 2.601392 3.770815 2.429338 3.372040 13 H 3.451028 3.770682 4.271444 2.501775 2.696104 14 H 3.926537 4.166174 4.955391 4.285991 3.970946 15 H 3.302454 3.984605 4.106026 3.793140 2.679896 16 C 3.933132 4.208000 4.747680 5.474740 4.813347 17 C 4.376885 4.485396 5.009369 6.256322 5.743978 18 H 4.164070 4.403207 4.577857 6.197884 5.540337 19 H 4.331090 4.167938 5.000331 6.186689 6.040948 20 H 5.460701 5.572888 6.078824 7.310288 6.705967 21 C 5.040099 5.128695 5.983989 6.269148 5.828737 22 H 5.287210 5.460442 6.274239 6.186193 5.673228 23 H 5.981352 6.087320 6.865093 7.320270 6.762786 24 H 5.064976 4.917627 6.055530 6.236578 6.159577 25 C 4.570120 5.142765 5.217286 6.005586 4.814956 26 H 4.257348 4.974888 4.700795 5.809528 4.427574 27 H 5.589574 6.106735 6.204367 7.091454 5.891657 28 H 4.807544 5.447369 5.510307 5.885294 4.581169 29 H 2.718943 2.527152 3.727282 4.051620 4.224168 30 H 2.144235 2.465651 2.480553 4.274274 3.892594 31 H 2.148647 3.055560 2.473132 3.798224 2.621617 11 12 13 14 15 11 H 0.000000 12 H 3.563918 0.000000 13 H 2.433989 1.759480 0.000000 14 H 4.104698 2.478805 2.476847 0.000000 15 H 2.890161 3.057560 2.481507 1.762062 0.000000 16 C 5.402266 4.205981 4.742163 2.791389 2.864056 17 C 6.477968 5.169527 5.991631 4.212803 4.250445 18 H 6.359247 5.534576 6.276169 4.806299 4.465999 19 H 6.790431 4.970905 6.082557 4.418861 4.733475 20 H 7.402106 6.107103 6.866490 4.865623 4.989716 21 C 6.257067 4.478745 5.051022 2.670038 3.506946 22 H 5.940494 4.314381 4.575976 2.100677 3.130218 23 H 7.204872 5.572340 6.100820 3.682874 4.390388 24 H 6.602840 4.237322 5.136621 2.907851 4.065351 25 C 5.328600 5.100503 5.148510 3.354207 2.779009 26 H 5.036746 5.353143 5.340715 3.978630 2.970077 27 H 6.392982 6.087402 6.172339 4.198370 3.808752 28 H 4.910484 4.938875 4.658348 2.912874 2.246151 29 H 4.824310 2.530088 3.726130 2.504824 3.048015 30 H 4.800031 4.160600 4.958204 4.313845 3.742516 31 H 3.470971 3.999672 4.131741 3.751772 2.535064 16 17 18 19 20 16 C 0.000000 17 C 1.532950 0.000000 18 H 2.190550 1.091863 0.000000 19 H 2.179602 1.095337 1.772162 0.000000 20 H 2.167177 1.094132 1.762824 1.770328 0.000000 21 C 1.533054 2.473497 3.445457 2.781298 2.637640 22 H 2.192218 3.449120 4.322758 3.805321 3.643414 23 H 2.168082 2.661707 3.645482 3.084458 2.354886 24 H 2.178387 2.754394 3.792225 2.612682 3.008785 25 C 1.531430 2.490935 2.705781 3.456289 2.774528 26 H 2.185799 2.775738 2.541319 3.757845 3.197193 27 H 2.163085 2.690495 2.960308 3.727690 2.521646 28 H 2.185948 3.460409 3.747865 4.324410 3.752725 29 H 2.132775 2.717532 3.221909 2.446273 3.664435 30 H 2.803423 2.610558 2.120885 2.707216 3.655315 31 H 2.871497 3.412113 3.001804 3.906345 4.338018 21 22 23 24 25 21 C 0.000000 22 H 1.091934 0.000000 23 H 1.094191 1.762232 0.000000 24 H 1.095178 1.772029 1.769940 0.000000 25 C 2.491725 2.731734 2.751488 3.457444 0.000000 26 H 3.462395 3.752140 3.757791 4.324097 1.093026 27 H 2.728828 3.058638 2.532896 3.745909 1.094647 28 H 2.739171 2.524321 3.106431 3.744931 1.092835 29 H 2.660777 3.103693 3.641419 2.399941 3.470199 30 H 4.183122 4.797854 4.852931 4.329956 3.475199 31 H 4.288966 4.553536 5.012735 4.753835 2.860685 26 27 28 29 30 26 H 0.000000 27 H 1.765812 0.000000 28 H 1.771189 1.764802 0.000000 29 H 3.813467 4.280927 3.810152 0.000000 30 H 3.078885 4.259528 4.167355 2.492231 0.000000 31 H 2.250308 3.842512 3.199896 3.050424 1.762336 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 0.391525 1.249737 0.000925 2 6 0 -0.398364 0.008059 -0.430291 3 6 0 0.393917 -1.240081 -0.023226 4 6 0 1.791860 -1.239112 -0.641235 5 6 0 2.575898 0.010602 -0.260572 6 6 0 1.792057 1.261766 -0.612957 7 1 0 1.714247 1.321677 -1.704970 8 1 0 2.352172 2.138517 -0.275353 9 1 0 3.537531 0.020277 -0.790603 10 8 0 2.813186 0.067883 1.154678 11 1 0 3.309236 -0.722803 1.403707 12 1 0 1.715334 -1.279542 -1.734928 13 1 0 2.348345 -2.132546 -0.332270 14 1 0 -0.128425 -2.151004 -0.325822 15 1 0 0.490740 -1.266411 1.066655 16 6 0 -1.871795 -0.004113 0.052826 17 6 0 -2.580144 1.273839 -0.410871 18 1 0 -2.209468 2.159524 0.109059 19 1 0 -2.446660 1.427176 -1.487176 20 1 0 -3.653559 1.200823 -0.211942 21 6 0 -2.608964 -1.194234 -0.572033 22 1 0 -2.226008 -2.151275 -0.211844 23 1 0 -3.673063 -1.151465 -0.320802 24 1 0 -2.520181 -1.178513 -1.663493 25 6 0 -1.980190 -0.101661 1.577297 26 1 0 -1.467726 0.726981 2.072714 27 1 0 -3.032448 -0.067659 1.877047 28 1 0 -1.560189 -1.037775 1.953566 29 1 0 -0.445546 0.020862 -1.532709 30 1 0 -0.128153 2.162756 -0.298705 31 1 0 0.483525 1.268523 1.091268 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9842750 0.6791246 0.6329538 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 700.3097575867 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= 3.30D-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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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(RM062X) = -468.266249467 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0044 ********************************************************************** 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 -- -19.61779 -10.58178 -10.54028 -10.53006 -10.53005 Alpha occ. eigenvalues -- -10.52444 -10.52284 -10.51918 -10.51657 -10.51611 Alpha occ. eigenvalues -- -10.51516 -1.13875 -0.94412 -0.89969 -0.83834 Alpha occ. eigenvalues -- -0.81730 -0.77200 -0.77148 -0.69900 -0.69328 Alpha occ. eigenvalues -- -0.63956 -0.60286 -0.57553 -0.55682 -0.52404 Alpha occ. eigenvalues -- -0.52017 -0.50251 -0.49878 -0.48825 -0.47409 Alpha occ. eigenvalues -- -0.45022 -0.44582 -0.43803 -0.42898 -0.42265 Alpha occ. eigenvalues -- -0.41809 -0.40821 -0.39974 -0.38818 -0.37982 Alpha occ. eigenvalues -- -0.36558 -0.35566 -0.34185 -0.33256 Alpha virt. eigenvalues -- 0.00698 0.01917 0.02267 0.02774 0.03717 Alpha virt. eigenvalues -- 0.04154 0.04650 0.04704 0.05409 0.06737 Alpha virt. eigenvalues -- 0.06990 0.07232 0.07949 0.08076 0.08306 Alpha virt. eigenvalues -- 0.09505 0.10081 0.10834 0.11015 0.11727 Alpha virt. eigenvalues -- 0.11964 0.12362 0.12995 0.14359 0.15093 Alpha virt. eigenvalues -- 0.15251 0.15848 0.16267 0.16322 0.17475 Alpha virt. eigenvalues -- 0.17924 0.18437 0.18621 0.19120 0.19340 Alpha virt. eigenvalues -- 0.20512 0.21018 0.21514 0.21732 0.22475 Alpha virt. eigenvalues -- 0.22764 0.23122 0.23681 0.24051 0.24365 Alpha virt. eigenvalues -- 0.25210 0.25377 0.26021 0.26612 0.27086 Alpha virt. eigenvalues -- 0.27413 0.27664 0.28140 0.29014 0.29348 Alpha virt. eigenvalues -- 0.29547 0.30056 0.30668 0.31027 0.31896 Alpha virt. eigenvalues -- 0.32191 0.33342 0.33551 0.33887 0.34627 Alpha virt. eigenvalues -- 0.35183 0.35588 0.36117 0.37282 0.37685 Alpha virt. eigenvalues -- 0.38497 0.39076 0.39732 0.42138 0.44566 Alpha virt. eigenvalues -- 0.44905 0.46651 0.46993 0.48303 0.49373 Alpha virt. eigenvalues -- 0.49441 0.51365 0.52817 0.53917 0.54246 Alpha virt. eigenvalues -- 0.55466 0.55894 0.56394 0.57921 0.58112 Alpha virt. eigenvalues -- 0.58778 0.59779 0.60834 0.61958 0.63012 Alpha virt. eigenvalues -- 0.63254 0.64926 0.66027 0.66563 0.67004 Alpha virt. eigenvalues -- 0.67414 0.68486 0.68971 0.69813 0.70201 Alpha virt. eigenvalues -- 0.70718 0.71050 0.71157 0.71416 0.72312 Alpha virt. eigenvalues -- 0.72848 0.73777 0.74847 0.75196 0.77155 Alpha virt. eigenvalues -- 0.77588 0.78843 0.79277 0.79525 0.80736 Alpha virt. eigenvalues -- 0.81190 0.81584 0.82560 0.82767 0.84131 Alpha virt. eigenvalues -- 0.84716 0.87085 0.88504 0.89496 0.92022 Alpha virt. eigenvalues -- 0.92486 0.92987 0.94543 0.95587 0.96741 Alpha virt. eigenvalues -- 0.99170 1.00017 1.03074 1.03808 1.05817 Alpha virt. eigenvalues -- 1.06786 1.09301 1.10560 1.10863 1.12086 Alpha virt. eigenvalues -- 1.12825 1.15101 1.15782 1.17204 1.19037 Alpha virt. eigenvalues -- 1.20097 1.21946 1.23235 1.23617 1.24875 Alpha virt. eigenvalues -- 1.25346 1.26698 1.28099 1.29131 1.29765 Alpha virt. eigenvalues -- 1.30919 1.31165 1.31876 1.33867 1.34439 Alpha virt. eigenvalues -- 1.36945 1.37172 1.38259 1.40095 1.40848 Alpha virt. eigenvalues -- 1.41951 1.43506 1.44045 1.44844 1.45825 Alpha virt. eigenvalues -- 1.46470 1.47059 1.48248 1.49052 1.51335 Alpha virt. eigenvalues -- 1.52404 1.54453 1.55601 1.56486 1.57344 Alpha virt. eigenvalues -- 1.58722 1.59880 1.62480 1.63848 1.66292 Alpha virt. eigenvalues -- 1.68600 1.71708 1.75026 1.79239 1.81752 Alpha virt. eigenvalues -- 1.83923 1.84442 1.85851 1.87189 1.87982 Alpha virt. eigenvalues -- 1.88664 1.90362 1.92429 1.94402 1.94686 Alpha virt. eigenvalues -- 1.95112 1.96902 2.00524 2.03045 2.03783 Alpha virt. eigenvalues -- 2.05582 2.09041 2.10853 2.11472 2.13327 Alpha virt. eigenvalues -- 2.16090 2.18289 2.19359 2.20913 2.25935 Alpha virt. eigenvalues -- 2.26387 2.27037 2.28161 2.29396 2.30074 Alpha virt. eigenvalues -- 2.30472 2.32225 2.34375 2.35898 2.35942 Alpha virt. eigenvalues -- 2.36928 2.38109 2.38892 2.40084 2.40395 Alpha virt. eigenvalues -- 2.42261 2.43281 2.43732 2.44488 2.45152 Alpha virt. eigenvalues -- 2.46234 2.46669 2.48819 2.51404 2.51920 Alpha virt. eigenvalues -- 2.53094 2.53741 2.54617 2.57502 2.62633 Alpha virt. eigenvalues -- 2.64779 2.67088 2.68830 2.70231 2.73145 Alpha virt. eigenvalues -- 2.74774 2.77579 2.79970 2.81227 2.82427 Alpha virt. eigenvalues -- 2.83892 2.86112 2.87522 2.88060 2.92113 Alpha virt. eigenvalues -- 2.94498 2.94756 2.97134 2.98946 3.00634 Alpha virt. eigenvalues -- 3.00901 3.02039 3.03806 3.08172 3.09721 Alpha virt. eigenvalues -- 3.10703 3.12020 3.19883 3.23638 3.24038 Alpha virt. eigenvalues -- 3.27891 3.30017 3.31438 3.33509 3.35514 Alpha virt. eigenvalues -- 3.36758 3.38300 3.39390 3.40700 3.42067 Alpha virt. eigenvalues -- 3.42494 3.42888 3.44884 3.47400 3.50240 Alpha virt. eigenvalues -- 3.52019 3.53575 3.54971 3.56884 3.57838 Alpha virt. eigenvalues -- 3.59383 3.60211 3.61226 3.63784 3.64404 Alpha virt. eigenvalues -- 3.65606 3.66491 3.67124 3.67680 3.68702 Alpha virt. eigenvalues -- 3.69619 3.70619 3.71002 3.73476 3.76405 Alpha virt. eigenvalues -- 3.77000 3.78271 3.78590 3.79491 3.81566 Alpha virt. eigenvalues -- 3.82723 3.84746 3.85519 3.87866 3.89775 Alpha virt. eigenvalues -- 3.91991 3.97373 3.97696 3.98210 4.02030 Alpha virt. eigenvalues -- 4.05779 4.06870 4.11175 4.17622 4.23107 Alpha virt. eigenvalues -- 4.24454 4.24708 4.25388 4.26416 4.29020 Alpha virt. eigenvalues -- 4.30225 4.30837 4.37112 4.39431 4.40374 Alpha virt. eigenvalues -- 4.44782 4.45254 4.49426 4.55580 4.55864 Alpha virt. eigenvalues -- 4.58044 4.59158 4.64262 4.65983 5.27656 Alpha virt. eigenvalues -- 5.56836 5.91540 6.93189 7.03404 7.08261 Alpha virt. eigenvalues -- 7.19468 7.35945 23.87754 23.96666 24.03505 Alpha virt. eigenvalues -- 24.09093 24.09654 24.10382 24.16173 24.18052 Alpha virt. eigenvalues -- 24.18439 24.23436 50.13466 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.675023 -0.172619 -0.029327 -0.051632 0.088825 0.044258 2 C -0.172619 7.495906 -0.946942 -0.016594 -0.088480 0.220021 3 C -0.029327 -0.946942 6.720824 -0.310433 0.161594 -0.251393 4 C -0.051632 -0.016594 -0.310433 6.477345 -0.218484 0.134088 5 C 0.088825 -0.088480 0.161594 -0.218484 5.288812 0.057932 6 C 0.044258 0.220021 -0.251393 0.134088 0.057932 5.747758 7 H -0.087979 0.037290 0.003107 -0.010689 -0.053200 0.458156 8 H -0.064047 0.016037 -0.002199 0.013335 -0.029738 0.429955 9 H 0.013918 -0.038567 0.046506 -0.004732 0.389406 -0.043257 10 O -0.009893 -0.136599 0.132198 -0.029696 0.215019 -0.102684 11 H 0.007958 -0.004920 -0.026782 0.008080 0.044247 -0.013871 12 H 0.011961 0.018549 -0.119162 0.525180 -0.081336 0.006050 13 H -0.004305 0.027624 -0.069312 0.388340 0.005801 0.012677 14 H 0.024714 -0.030048 0.387631 -0.049273 0.026561 -0.006442 15 H -0.042760 0.039269 0.422046 -0.015210 -0.024111 0.013251 16 C 0.275850 -0.935857 0.414594 -0.311383 0.182872 -0.178305 17 C -0.015692 0.018272 -0.106339 -0.026940 0.012849 0.001468 18 H 0.012134 -0.066478 0.000764 -0.002449 0.000767 0.006971 19 H -0.016522 0.030501 -0.001020 -0.000052 -0.001375 -0.004162 20 H 0.005044 0.033676 0.002922 0.000633 -0.000103 0.001305 21 C -0.142025 0.110781 -0.028591 0.040270 -0.002727 -0.004823 22 H 0.003170 -0.054496 0.005149 0.008371 0.001094 -0.001906 23 H 0.002173 0.037246 0.004835 0.001023 -0.000172 0.000726 24 H -0.000351 -0.001660 -0.005279 -0.004182 -0.000775 -0.000299 25 C -0.051072 0.088697 -0.061106 0.016326 -0.041489 0.025808 26 H -0.007141 0.005059 -0.008449 -0.000961 0.000981 0.003440 27 H 0.002977 0.038476 0.004832 0.001604 -0.000726 0.001125 28 H 0.003906 -0.044156 0.004473 0.001256 0.003021 -0.002296 29 H -0.097175 0.522838 -0.064277 0.004996 0.004321 -0.005242 30 H 0.411736 -0.067317 0.033192 -0.009856 0.020644 -0.033961 31 H 0.394525 0.083172 -0.048877 0.007151 -0.001157 -0.039793 7 8 9 10 11 12 1 C -0.087979 -0.064047 0.013918 -0.009893 0.007958 0.011961 2 C 0.037290 0.016037 -0.038567 -0.136599 -0.004920 0.018549 3 C 0.003107 -0.002199 0.046506 0.132198 -0.026782 -0.119162 4 C -0.010689 0.013335 -0.004732 -0.029696 0.008080 0.525180 5 C -0.053200 -0.029738 0.389406 0.215019 0.044247 -0.081336 6 C 0.458156 0.429955 -0.043257 -0.102684 -0.013871 0.006050 7 H 0.522137 -0.026258 -0.005385 0.007220 -0.000401 -0.003529 8 H -0.026258 0.515125 -0.006473 -0.004456 0.000058 -0.000079 9 H -0.005385 -0.006473 0.581349 -0.041947 -0.007676 -0.005721 10 O 0.007220 -0.004456 -0.041947 8.098636 0.261691 0.005570 11 H -0.000401 0.000058 -0.007676 0.261691 0.465825 0.000086 12 H -0.003529 -0.000079 -0.005721 0.005570 0.000086 0.509515 13 H -0.000098 -0.000355 -0.009625 -0.013439 0.001711 -0.028107 14 H -0.000034 0.000124 -0.000277 -0.000902 -0.000301 -0.006523 15 H -0.000513 -0.000065 -0.000260 -0.005103 0.001138 0.005753 16 C -0.001367 -0.001127 0.001032 0.013482 0.000267 -0.007309 17 C -0.000284 0.000089 0.000007 -0.000430 -0.000383 0.001019 18 H 0.000003 0.000031 0.000000 0.000019 0.000000 0.000002 19 H 0.000014 0.000015 0.000000 0.000003 0.000000 0.000005 20 H -0.000007 -0.000001 0.000000 -0.000001 0.000000 0.000000 21 C 0.001396 -0.000337 0.000070 0.001106 0.000532 -0.000267 22 H 0.000000 0.000000 0.000000 0.000002 -0.000003 -0.000003 23 H 0.000000 0.000000 0.000000 -0.000001 0.000000 -0.000006 24 H 0.000010 0.000001 0.000000 0.000005 0.000000 0.000007 25 C 0.000259 0.000642 0.000079 -0.000263 -0.000943 0.000084 26 H -0.000015 0.000006 0.000000 -0.000008 -0.000006 0.000004 27 H 0.000001 -0.000002 0.000000 0.000001 0.000001 0.000002 28 H 0.000006 -0.000002 -0.000001 -0.000180 0.000008 -0.000014 29 H -0.000959 0.000025 -0.000256 -0.000552 0.000077 -0.000508 30 H -0.007208 -0.004999 -0.000141 -0.000008 0.000086 -0.000064 31 H 0.005420 -0.004172 -0.000237 -0.002326 -0.000212 -0.000512 13 14 15 16 17 18 1 C -0.004305 0.024714 -0.042760 0.275850 -0.015692 0.012134 2 C 0.027624 -0.030048 0.039269 -0.935857 0.018272 -0.066478 3 C -0.069312 0.387631 0.422046 0.414594 -0.106339 0.000764 4 C 0.388340 -0.049273 -0.015210 -0.311383 -0.026940 -0.002449 5 C 0.005801 0.026561 -0.024111 0.182872 0.012849 0.000767 6 C 0.012677 -0.006442 0.013251 -0.178305 0.001468 0.006971 7 H -0.000098 -0.000034 -0.000513 -0.001367 -0.000284 0.000003 8 H -0.000355 0.000124 -0.000065 -0.001127 0.000089 0.000031 9 H -0.009625 -0.000277 -0.000260 0.001032 0.000007 0.000000 10 O -0.013439 -0.000902 -0.005103 0.013482 -0.000430 0.000019 11 H 0.001711 -0.000301 0.001138 0.000267 -0.000383 0.000000 12 H -0.028107 -0.006523 0.005753 -0.007309 0.001019 0.000002 13 H 0.542626 -0.005495 -0.005122 -0.001021 -0.000474 0.000000 14 H -0.005495 0.553402 -0.035810 0.034486 0.000180 0.000038 15 H -0.005122 -0.035810 0.503036 -0.035876 0.002313 0.000001 16 C -0.001021 0.034486 -0.035876 5.995051 0.067612 0.044138 17 C -0.000474 0.000180 0.002313 0.067612 5.877529 0.372467 18 H 0.000000 0.000038 0.000001 0.044138 0.372467 0.521891 19 H 0.000001 0.000039 0.000017 -0.035080 0.390401 -0.026568 20 H 0.000000 -0.000041 -0.000009 -0.034734 0.428912 -0.026589 21 C -0.000310 -0.029518 0.007409 -0.020944 -0.170451 0.026543 22 H 0.000021 -0.001281 -0.000329 0.032777 0.030668 -0.000406 23 H -0.000001 0.000263 -0.000124 -0.035346 -0.034417 0.000075 24 H 0.000012 0.000076 0.000075 -0.009750 -0.015497 -0.000027 25 C 0.001168 0.001695 -0.002085 0.167609 -0.233012 -0.016332 26 H -0.000004 0.000043 -0.000120 0.002804 -0.007821 0.000860 27 H -0.000002 -0.000175 0.000158 -0.044825 -0.030126 -0.000025 28 H 0.000034 -0.000922 -0.002574 0.031351 0.030360 0.000161 29 H -0.000121 -0.006523 0.005084 -0.024976 -0.013240 -0.000330 30 H 0.000131 -0.000386 -0.000112 0.014506 -0.018217 -0.002806 31 H -0.000036 -0.000166 -0.001531 -0.025804 0.005729 -0.000855 19 20 21 22 23 24 1 C -0.016522 0.005044 -0.142025 0.003170 0.002173 -0.000351 2 C 0.030501 0.033676 0.110781 -0.054496 0.037246 -0.001660 3 C -0.001020 0.002922 -0.028591 0.005149 0.004835 -0.005279 4 C -0.000052 0.000633 0.040270 0.008371 0.001023 -0.004182 5 C -0.001375 -0.000103 -0.002727 0.001094 -0.000172 -0.000775 6 C -0.004162 0.001305 -0.004823 -0.001906 0.000726 -0.000299 7 H 0.000014 -0.000007 0.001396 0.000000 0.000000 0.000010 8 H 0.000015 -0.000001 -0.000337 0.000000 0.000000 0.000001 9 H 0.000000 0.000000 0.000070 0.000000 0.000000 0.000000 10 O 0.000003 -0.000001 0.001106 0.000002 -0.000001 0.000005 11 H 0.000000 0.000000 0.000532 -0.000003 0.000000 0.000000 12 H 0.000005 0.000000 -0.000267 -0.000003 -0.000006 0.000007 13 H 0.000001 0.000000 -0.000310 0.000021 -0.000001 0.000012 14 H 0.000039 -0.000041 -0.029518 -0.001281 0.000263 0.000076 15 H 0.000017 -0.000009 0.007409 -0.000329 -0.000124 0.000075 16 C -0.035080 -0.034734 -0.020944 0.032777 -0.035346 -0.009750 17 C 0.390401 0.428912 -0.170451 0.030668 -0.034417 -0.015497 18 H -0.026568 -0.026589 0.026543 -0.000406 0.000075 -0.000027 19 H 0.506066 -0.025417 -0.017893 -0.000065 -0.000034 0.000945 20 H -0.025417 0.510477 -0.029298 0.000129 0.001680 -0.000048 21 C -0.017893 -0.029298 5.891296 0.377681 0.429698 0.377941 22 H -0.000065 0.000129 0.377681 0.525664 -0.026585 -0.026390 23 H -0.000034 0.001680 0.429698 -0.026585 0.509293 -0.025548 24 H 0.000945 -0.000048 0.377941 -0.026390 -0.025548 0.509606 25 C 0.035869 -0.029481 -0.257016 -0.025690 -0.025664 0.038775 26 H -0.000198 0.000202 0.033232 0.000104 -0.000032 -0.000401 27 H -0.000006 0.001264 -0.032062 0.000127 0.001285 -0.000052 28 H -0.000396 -0.000022 -0.005244 0.000996 0.000192 -0.000096 29 H 0.001227 -0.000246 -0.007275 -0.000304 -0.000200 0.002154 30 H -0.000131 0.000579 0.000316 0.000030 -0.000041 0.000071 31 H 0.000093 -0.000154 0.001717 -0.000002 -0.000010 0.000030 25 26 27 28 29 30 1 C -0.051072 -0.007141 0.002977 0.003906 -0.097175 0.411736 2 C 0.088697 0.005059 0.038476 -0.044156 0.522838 -0.067317 3 C -0.061106 -0.008449 0.004832 0.004473 -0.064277 0.033192 4 C 0.016326 -0.000961 0.001604 0.001256 0.004996 -0.009856 5 C -0.041489 0.000981 -0.000726 0.003021 0.004321 0.020644 6 C 0.025808 0.003440 0.001125 -0.002296 -0.005242 -0.033961 7 H 0.000259 -0.000015 0.000001 0.000006 -0.000959 -0.007208 8 H 0.000642 0.000006 -0.000002 -0.000002 0.000025 -0.004999 9 H 0.000079 0.000000 0.000000 -0.000001 -0.000256 -0.000141 10 O -0.000263 -0.000008 0.000001 -0.000180 -0.000552 -0.000008 11 H -0.000943 -0.000006 0.000001 0.000008 0.000077 0.000086 12 H 0.000084 0.000004 0.000002 -0.000014 -0.000508 -0.000064 13 H 0.001168 -0.000004 -0.000002 0.000034 -0.000121 0.000131 14 H 0.001695 0.000043 -0.000175 -0.000922 -0.006523 -0.000386 15 H -0.002085 -0.000120 0.000158 -0.002574 0.005084 -0.000112 16 C 0.167609 0.002804 -0.044825 0.031351 -0.024976 0.014506 17 C -0.233012 -0.007821 -0.030126 0.030360 -0.013240 -0.018217 18 H -0.016332 0.000860 -0.000025 0.000161 -0.000330 -0.002806 19 H 0.035869 -0.000198 -0.000006 -0.000396 0.001227 -0.000131 20 H -0.029481 0.000202 0.001264 -0.000022 -0.000246 0.000579 21 C -0.257016 0.033232 -0.032062 -0.005244 -0.007275 0.000316 22 H -0.025690 0.000104 0.000127 0.000996 -0.000304 0.000030 23 H -0.025664 -0.000032 0.001285 0.000192 -0.000200 -0.000041 24 H 0.038775 -0.000401 -0.000052 -0.000096 0.002154 0.000071 25 C 5.721461 0.362474 0.440069 0.357310 0.007749 0.003306 26 H 0.362474 0.507909 -0.025385 -0.025427 -0.000292 -0.000769 27 H 0.440069 -0.025385 0.505898 -0.025914 -0.000170 -0.000106 28 H 0.357310 -0.025427 -0.025914 0.517500 -0.000254 0.000053 29 H 0.007749 -0.000292 -0.000170 -0.000254 0.530075 -0.004945 30 H 0.003306 -0.000769 -0.000106 0.000053 -0.004945 0.555780 31 H -0.005759 -0.002069 -0.000021 -0.000016 0.004428 -0.033627 31 1 C 0.394525 2 C 0.083172 3 C -0.048877 4 C 0.007151 5 C -0.001157 6 C -0.039793 7 H 0.005420 8 H -0.004172 9 H -0.000237 10 O -0.002326 11 H -0.000212 12 H -0.000512 13 H -0.000036 14 H -0.000166 15 H -0.001531 16 C -0.025804 17 C 0.005729 18 H -0.000855 19 H 0.000093 20 H -0.000154 21 C 0.001717 22 H -0.000002 23 H -0.000010 24 H 0.000030 25 C -0.005759 26 H -0.002069 27 H -0.000021 28 H -0.000016 29 H 0.004428 30 H -0.033627 31 H 0.486717 Mulliken charges: 1 1 C -0.185631 2 C -0.218680 3 C -0.265179 4 C -0.565429 5 C 0.039129 6 C -0.476555 7 H 0.162908 8 H 0.168867 9 H 0.132187 10 O -0.386462 11 H 0.263735 12 H 0.169354 13 H 0.157683 14 H 0.144865 15 H 0.172162 16 C 0.425273 17 C -0.566551 18 H 0.155998 19 H 0.163727 20 H 0.159326 21 C -0.551207 22 H 0.151479 23 H 0.159691 24 H 0.160650 25 C -0.519469 26 H 0.161981 27 H 0.161779 28 H 0.156886 29 H 0.144869 30 H 0.144263 31 H 0.178353 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.136985 2 C -0.073811 3 C 0.051847 4 C -0.238393 5 C 0.171316 6 C -0.144780 10 O -0.122727 16 C 0.425273 17 C -0.087500 21 C -0.079386 25 C -0.038823 Electronic spatial extent (au): = 2079.0503 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4003 Y= -1.1227 Z= -0.9263 Tot= 1.5095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.5456 YY= -71.6670 ZZ= -73.3875 XY= -4.3640 XZ= -1.7478 YZ= -2.0908 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3211 YY= 0.1997 ZZ= -1.5208 XY= -4.3640 XZ= -1.7478 YZ= -2.0908 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.2666 YYY= -0.3247 ZZZ= 1.0240 XYY= 10.7158 XXY= -15.3385 XXZ= 2.0214 XZZ= 5.6759 YZZ= -2.8092 YYZ= 4.3452 XYZ= -7.3401 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1818.6385 YYYY= -567.6315 ZZZZ= -392.3644 XXXY= -55.2227 XXXZ= 11.6120 YYYX= -1.6214 YYYZ= -1.8107 ZZZX= 19.5521 ZZZY= -5.4514 XXYY= -409.6351 XXZZ= -383.6060 YYZZ= -161.0409 XXYZ= -25.9495 YYXZ= 8.6395 ZZXY= -12.2446 N-N= 7.003097575867D+02 E-N=-2.488565949572D+03 KE= 4.662314181811D+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 -0.001310319 0.000154285 -0.000906448 2 6 -0.000146012 -0.001887466 0.000156182 3 6 0.000492451 0.000171117 0.001523317 4 6 0.001435473 -0.000558980 0.000824593 5 6 0.002290844 0.003935166 -0.003216898 6 6 -0.000994737 -0.001179457 -0.001397322 7 1 0.000272380 0.000734248 -0.000347222 8 1 -0.000034767 0.000012080 0.001151149 9 1 -0.000209104 0.001141755 0.000045518 10 8 0.002700355 -0.006080446 0.004691831 11 1 -0.004023505 0.001042607 -0.001772678 12 1 0.000479717 0.000868006 -0.000382358 13 1 -0.001049287 -0.000045027 -0.000278375 14 1 0.000058702 -0.000045746 -0.001125121 15 1 -0.000104061 -0.000561559 -0.000012630 16 6 -0.000552225 0.000766758 0.000327526 17 6 -0.001460738 0.000221150 -0.000167183 18 1 -0.000052452 -0.000049624 0.000950467 19 1 0.000247712 0.000813133 -0.000230945 20 1 0.000520550 -0.000708189 -0.000640149 21 6 -0.000351839 0.000031512 0.001530818 22 1 -0.001013503 0.000109513 -0.000287945 23 1 0.000759075 -0.000767017 -0.000266663 24 1 0.000332024 0.000890987 -0.000092269 25 6 0.000361726 0.001337464 -0.000186527 26 1 -0.000032494 -0.000153905 0.000881418 27 1 0.000628894 -0.000641009 -0.000432432 28 1 -0.000819966 -0.000084168 -0.000280314 29 1 0.000620564 0.001141740 -0.000458403 30 1 0.001028207 -0.000050109 0.000310620 31 1 -0.000073666 -0.000558820 0.000088445 ------------------------------------------------------------------- Cartesian Forces: Max 0.006080446 RMS 0.001315531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005755404 RMS 0.000696593 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00329 0.00330 0.00350 0.00578 Eigenvalues --- 0.00601 0.00716 0.01214 0.01928 0.01994 Eigenvalues --- 0.03484 0.03764 0.03965 0.04375 0.04419 Eigenvalues --- 0.04498 0.04781 0.04834 0.04918 0.04972 Eigenvalues --- 0.05275 0.05370 0.05378 0.05388 0.05546 Eigenvalues --- 0.05599 0.05602 0.05624 0.05976 0.06294 Eigenvalues --- 0.06500 0.07555 0.08100 0.08108 0.08191 Eigenvalues --- 0.08230 0.08276 0.09041 0.12102 0.13338 Eigenvalues --- 0.14347 0.14467 0.15367 0.15700 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17896 Eigenvalues --- 0.20521 0.27595 0.27721 0.27913 0.28184 Eigenvalues --- 0.29143 0.29153 0.29292 0.29532 0.29672 Eigenvalues --- 0.30095 0.33298 0.33896 0.34003 0.34019 Eigenvalues --- 0.34081 0.34203 0.34221 0.34281 0.34299 Eigenvalues --- 0.34311 0.34333 0.34340 0.34377 0.34465 Eigenvalues --- 0.34487 0.34492 0.34531 0.34590 0.34598 Eigenvalues --- 0.40119 0.54191 RFO step: Lambda=-3.11535502D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01407321 RMS(Int)= 0.00007419 Iteration 2 RMS(Cart)= 0.00010264 RMS(Int)= 0.00000374 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89790 0.00083 0.00000 0.00366 0.00365 2.90156 R2 2.88979 0.00043 0.00000 0.00137 0.00137 2.89116 R3 2.06443 -0.00107 0.00000 -0.00310 -0.00310 2.06134 R4 2.06808 -0.00053 0.00000 -0.00155 -0.00155 2.06653 R5 2.89767 0.00097 0.00000 0.00368 0.00367 2.90135 R6 2.93032 0.00252 0.00000 0.00913 0.00913 2.93946 R7 2.08532 -0.00137 0.00000 -0.00413 -0.00413 2.08119 R8 2.88837 0.00035 0.00000 0.00127 0.00127 2.88963 R9 2.06507 -0.00112 0.00000 -0.00325 -0.00325 2.06182 R10 2.06829 -0.00051 0.00000 -0.00149 -0.00149 2.06679 R11 2.87922 0.00053 0.00000 0.00100 0.00100 2.88022 R12 2.07324 -0.00106 0.00000 -0.00312 -0.00312 2.07012 R13 2.07299 -0.00108 0.00000 -0.00318 -0.00318 2.06981 R14 2.86840 0.00110 0.00000 0.00321 0.00321 2.87161 R15 2.07506 -0.00106 0.00000 -0.00313 -0.00313 2.07192 R16 2.71393 -0.00576 0.00000 -0.01433 -0.01433 2.69959 R17 2.07193 -0.00084 0.00000 -0.00247 -0.00247 2.06946 R18 2.06698 -0.00115 0.00000 -0.00335 -0.00335 2.06364 R19 1.82558 -0.00439 0.00000 -0.00809 -0.00809 1.81749 R20 2.89685 0.00072 0.00000 0.00245 0.00245 2.89931 R21 2.89705 0.00085 0.00000 0.00293 0.00293 2.89998 R22 2.89398 0.00047 0.00000 0.00159 0.00159 2.89557 R23 2.06332 -0.00093 0.00000 -0.00268 -0.00268 2.06064 R24 2.06989 -0.00086 0.00000 -0.00252 -0.00252 2.06736 R25 2.06761 -0.00108 0.00000 -0.00313 -0.00313 2.06448 R26 2.06346 -0.00101 0.00000 -0.00293 -0.00293 2.06053 R27 2.06772 -0.00109 0.00000 -0.00319 -0.00319 2.06453 R28 2.06959 -0.00095 0.00000 -0.00276 -0.00276 2.06683 R29 2.06552 -0.00089 0.00000 -0.00259 -0.00259 2.06292 R30 2.06858 -0.00099 0.00000 -0.00289 -0.00289 2.06569 R31 2.06516 -0.00087 0.00000 -0.00252 -0.00252 2.06264 A1 1.94468 0.00040 0.00000 0.00432 0.00431 1.94899 A2 1.93324 -0.00001 0.00000 0.00076 0.00076 1.93400 A3 1.91491 -0.00008 0.00000 -0.00103 -0.00102 1.91389 A4 1.89546 -0.00011 0.00000 -0.00066 -0.00066 1.89480 A5 1.89951 -0.00032 0.00000 -0.00360 -0.00359 1.89592 A6 1.87434 0.00010 0.00000 -0.00003 -0.00003 1.87431 A7 1.89472 -0.00028 0.00000 0.00088 0.00086 1.89558 A8 1.99126 0.00013 0.00000 -0.00017 -0.00017 1.99109 A9 1.86873 -0.00008 0.00000 -0.00190 -0.00189 1.86684 A10 1.98434 0.00026 0.00000 0.00131 0.00132 1.98566 A11 1.87208 -0.00004 0.00000 -0.00082 -0.00081 1.87126 A12 1.84493 -0.00001 0.00000 0.00040 0.00039 1.84532 A13 1.94412 0.00029 0.00000 0.00377 0.00376 1.94788 A14 1.93696 -0.00007 0.00000 0.00118 0.00118 1.93814 A15 1.90672 0.00005 0.00000 -0.00113 -0.00113 1.90559 A16 1.90259 -0.00001 0.00000 -0.00037 -0.00038 1.90221 A17 1.89836 -0.00037 0.00000 -0.00387 -0.00386 1.89450 A18 1.87336 0.00009 0.00000 0.00018 0.00018 1.87354 A19 1.94997 0.00002 0.00000 0.00048 0.00048 1.95044 A20 1.91692 -0.00006 0.00000 0.00015 0.00016 1.91708 A21 1.92791 0.00005 0.00000 -0.00019 -0.00019 1.92772 A22 1.89145 0.00003 0.00000 -0.00046 -0.00047 1.89098 A23 1.91412 -0.00003 0.00000 0.00056 0.00056 1.91469 A24 1.86100 -0.00002 0.00000 -0.00059 -0.00059 1.86040 A25 1.93089 0.00003 0.00000 0.00075 0.00074 1.93162 A26 1.91482 0.00019 0.00000 0.00086 0.00085 1.91568 A27 1.94330 -0.00054 0.00000 -0.00307 -0.00308 1.94022 A28 1.91019 -0.00006 0.00000 0.00075 0.00075 1.91094 A29 1.85586 0.00065 0.00000 0.00582 0.00583 1.86169 A30 1.90776 -0.00027 0.00000 -0.00503 -0.00504 1.90272 A31 1.95333 -0.00017 0.00000 0.00035 0.00034 1.95367 A32 1.91268 0.00006 0.00000 -0.00009 -0.00009 1.91259 A33 1.92985 -0.00003 0.00000 -0.00082 -0.00082 1.92903 A34 1.88905 0.00011 0.00000 0.00126 0.00126 1.89031 A35 1.90140 0.00009 0.00000 -0.00016 -0.00015 1.90125 A36 1.87544 -0.00005 0.00000 -0.00054 -0.00054 1.87490 A37 1.88202 0.00193 0.00000 0.01202 0.01202 1.89404 A38 1.91589 0.00006 0.00000 0.00139 0.00139 1.91728 A39 1.91347 0.00024 0.00000 0.00322 0.00323 1.91670 A40 1.95832 -0.00005 0.00000 -0.00009 -0.00008 1.95823 A41 1.87726 -0.00010 0.00000 -0.00103 -0.00103 1.87623 A42 1.89812 -0.00002 0.00000 -0.00177 -0.00177 1.89634 A43 1.89891 -0.00012 0.00000 -0.00184 -0.00184 1.89707 A44 1.95554 0.00002 0.00000 -0.00013 -0.00013 1.95542 A45 1.93652 0.00015 0.00000 0.00126 0.00126 1.93778 A46 1.92059 0.00018 0.00000 0.00102 0.00102 1.92161 A47 1.88913 -0.00007 0.00000 -0.00028 -0.00028 1.88885 A48 1.87614 -0.00018 0.00000 -0.00176 -0.00176 1.87438 A49 1.88342 -0.00011 0.00000 -0.00023 -0.00023 1.88319 A50 1.95769 0.00011 0.00000 0.00061 0.00061 1.95830 A51 1.92165 0.00018 0.00000 0.00073 0.00073 1.92238 A52 1.93487 0.00015 0.00000 0.00141 0.00141 1.93628 A53 1.87506 -0.00025 0.00000 -0.00251 -0.00250 1.87255 A54 1.88903 -0.00007 0.00000 0.00029 0.00029 1.88932 A55 1.88294 -0.00015 0.00000 -0.00072 -0.00072 1.88222 A56 1.94950 0.00000 0.00000 0.00009 0.00009 1.94959 A57 1.91628 0.00008 0.00000 0.00046 0.00046 1.91673 A58 1.94991 -0.00001 0.00000 -0.00008 -0.00008 1.94983 A59 1.87867 -0.00004 0.00000 -0.00020 -0.00020 1.87846 A60 1.88931 0.00001 0.00000 0.00015 0.00015 1.88945 A61 1.87734 -0.00005 0.00000 -0.00043 -0.00043 1.87691 D1 1.00045 -0.00030 0.00000 -0.00967 -0.00967 0.99077 D2 -3.05023 -0.00008 0.00000 -0.00732 -0.00732 -3.05755 D3 -1.01545 -0.00008 0.00000 -0.00817 -0.00817 -1.02362 D4 3.11253 -0.00017 0.00000 -0.00706 -0.00706 3.10548 D5 -0.93814 0.00004 0.00000 -0.00471 -0.00471 -0.94285 D6 1.09664 0.00005 0.00000 -0.00556 -0.00555 1.09108 D7 -1.10435 -0.00011 0.00000 -0.00727 -0.00727 -1.11163 D8 1.12816 0.00011 0.00000 -0.00492 -0.00492 1.12324 D9 -3.12025 0.00011 0.00000 -0.00577 -0.00577 -3.12602 D10 -0.99193 0.00008 0.00000 0.00515 0.00516 -0.98677 D11 1.10383 0.00015 0.00000 0.00690 0.00690 1.11074 D12 -3.11515 0.00011 0.00000 0.00569 0.00569 -3.10946 D13 -3.12595 -0.00009 0.00000 0.00185 0.00186 -3.12409 D14 -1.03019 -0.00002 0.00000 0.00360 0.00360 -1.02658 D15 1.03401 -0.00006 0.00000 0.00239 0.00240 1.03641 D16 1.12188 0.00003 0.00000 0.00422 0.00422 1.12610 D17 -3.06554 0.00010 0.00000 0.00597 0.00597 -3.05957 D18 -1.00134 0.00005 0.00000 0.00476 0.00476 -0.99658 D19 -1.00392 0.00036 0.00000 0.00899 0.00899 -0.99493 D20 -3.12728 0.00021 0.00000 0.00604 0.00604 -3.12125 D21 1.09366 0.00011 0.00000 0.00581 0.00581 1.09947 D22 3.04283 0.00021 0.00000 0.00749 0.00749 3.05032 D23 0.91947 0.00007 0.00000 0.00454 0.00453 0.92401 D24 -1.14277 -0.00003 0.00000 0.00431 0.00431 -1.13846 D25 1.00980 0.00011 0.00000 0.00679 0.00679 1.01659 D26 -1.11356 -0.00004 0.00000 0.00384 0.00383 -1.10972 D27 3.10739 -0.00014 0.00000 0.00361 0.00360 3.11099 D28 0.96380 -0.00006 0.00000 -0.01950 -0.01949 0.94431 D29 3.02233 -0.00001 0.00000 -0.01800 -0.01799 3.00434 D30 -1.14886 -0.00004 0.00000 -0.01816 -0.01815 -1.16701 D31 -3.13357 -0.00012 0.00000 -0.01730 -0.01731 3.13231 D32 -1.07504 -0.00007 0.00000 -0.01581 -0.01581 -1.09085 D33 1.03695 -0.00009 0.00000 -0.01596 -0.01597 1.02099 D34 -1.08473 -0.00003 0.00000 -0.01734 -0.01734 -1.10207 D35 0.97380 0.00002 0.00000 -0.01584 -0.01584 0.95796 D36 3.08579 0.00000 0.00000 -0.01600 -0.01600 3.06980 D37 0.99575 0.00003 0.00000 -0.00308 -0.00309 0.99266 D38 -1.10370 0.00001 0.00000 -0.00291 -0.00292 -1.10661 D39 3.13157 0.00004 0.00000 -0.00216 -0.00217 3.12939 D40 3.13895 0.00013 0.00000 0.00065 0.00064 3.13959 D41 1.03950 0.00011 0.00000 0.00081 0.00081 1.04031 D42 -1.00842 0.00014 0.00000 0.00156 0.00156 -1.00686 D43 -1.10675 0.00002 0.00000 -0.00150 -0.00150 -1.10825 D44 3.07698 0.00000 0.00000 -0.00133 -0.00133 3.07566 D45 1.02906 0.00004 0.00000 -0.00058 -0.00058 1.02848 D46 -0.94628 -0.00004 0.00000 -0.00022 -0.00023 -0.94650 D47 -3.05547 -0.00010 0.00000 -0.00219 -0.00219 -3.05767 D48 1.11351 0.00045 0.00000 0.00556 0.00556 1.11907 D49 1.16803 -0.00007 0.00000 -0.00004 -0.00004 1.16798 D50 -0.94117 -0.00014 0.00000 -0.00201 -0.00201 -0.94318 D51 -3.05537 0.00042 0.00000 0.00575 0.00574 -3.04963 D52 -3.08996 -0.00010 0.00000 -0.00070 -0.00070 -3.09067 D53 1.08402 -0.00016 0.00000 -0.00267 -0.00267 1.08135 D54 -1.03017 0.00040 0.00000 0.00508 0.00508 -1.02509 D55 0.94441 -0.00008 0.00000 -0.00085 -0.00085 0.94356 D56 -1.16511 -0.00012 0.00000 -0.00180 -0.00179 -1.16690 D57 3.08391 -0.00017 0.00000 -0.00177 -0.00176 3.08215 D58 3.05636 0.00014 0.00000 0.00118 0.00118 3.05754 D59 0.94684 0.00010 0.00000 0.00024 0.00023 0.94708 D60 -1.08732 0.00005 0.00000 0.00026 0.00026 -1.08706 D61 -1.16806 0.00015 0.00000 -0.00114 -0.00114 -1.16921 D62 3.00560 0.00011 0.00000 -0.00209 -0.00209 3.00352 D63 0.97144 0.00006 0.00000 -0.00206 -0.00206 0.96938 D64 1.03307 -0.00029 0.00000 -0.01440 -0.01439 1.01868 D65 3.13756 -0.00015 0.00000 -0.01160 -0.01160 3.12596 D66 -1.08526 0.00000 0.00000 -0.01011 -0.01012 -1.09538 D67 -1.21045 0.00000 0.00000 -0.01727 -0.01728 -1.22772 D68 0.90328 0.00002 0.00000 -0.01683 -0.01683 0.88645 D69 2.98647 0.00009 0.00000 -0.01566 -0.01566 2.97080 D70 2.99185 -0.00026 0.00000 -0.02133 -0.02133 2.97052 D71 -1.17761 -0.00023 0.00000 -0.02089 -0.02089 -1.19850 D72 0.90558 -0.00017 0.00000 -0.01972 -0.01972 0.88586 D73 0.93810 -0.00005 0.00000 -0.01764 -0.01764 0.92045 D74 3.05183 -0.00002 0.00000 -0.01720 -0.01720 3.03462 D75 -1.14817 0.00004 0.00000 -0.01603 -0.01603 -1.16420 D76 1.15743 0.00008 0.00000 0.01616 0.01616 1.17359 D77 -3.03873 -0.00004 0.00000 0.01390 0.01390 -3.02484 D78 -0.95650 -0.00001 0.00000 0.01437 0.01437 -0.94213 D79 -3.04332 0.00023 0.00000 0.01905 0.01905 -3.02427 D80 -0.95630 0.00010 0.00000 0.01678 0.01678 -0.93952 D81 1.12593 0.00013 0.00000 0.01726 0.01726 1.14319 D82 -0.99009 0.00008 0.00000 0.01540 0.01540 -0.97468 D83 1.09694 -0.00005 0.00000 0.01314 0.01314 1.11008 D84 -3.10402 -0.00002 0.00000 0.01361 0.01361 -3.09040 D85 1.02037 -0.00008 0.00000 -0.00765 -0.00765 1.01273 D86 3.10307 -0.00007 0.00000 -0.00755 -0.00755 3.09552 D87 -1.09882 -0.00009 0.00000 -0.00784 -0.00784 -1.10666 D88 -1.10249 -0.00010 0.00000 -0.00813 -0.00813 -1.11062 D89 0.98021 -0.00009 0.00000 -0.00803 -0.00803 0.97218 D90 3.06150 -0.00011 0.00000 -0.00832 -0.00832 3.05319 D91 3.14073 0.00010 0.00000 -0.00490 -0.00490 3.13583 D92 -1.05976 0.00011 0.00000 -0.00480 -0.00481 -1.06456 D93 1.02154 0.00009 0.00000 -0.00509 -0.00510 1.01645 Item Value Threshold Converged? Maximum Force 0.005755 0.000450 NO RMS Force 0.000697 0.000300 NO Maximum Displacement 0.063705 0.001800 NO RMS Displacement 0.014077 0.001200 NO Predicted change in Energy=-1.574481D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009018 -0.015932 0.002711 2 6 0 0.000720 -0.004608 1.538075 3 6 0 1.458859 -0.001082 2.018752 4 6 0 2.235966 -1.197588 1.468561 5 6 0 2.199835 -1.242569 -0.054491 6 6 0 0.766592 -1.209394 -0.558346 7 1 0 0.274791 -2.140674 -0.258140 8 1 0 0.775322 -1.181375 -1.649981 9 1 0 2.691550 -2.155728 -0.410135 10 8 0 2.859238 -0.108384 -0.619823 11 1 0 3.768210 -0.095527 -0.305788 12 1 0 1.804575 -2.128940 1.851333 13 1 0 3.275445 -1.169754 1.812627 14 1 0 1.512260 -0.013764 3.108441 15 1 0 1.947019 0.916777 1.679025 16 6 0 -0.870472 1.118426 2.170037 17 6 0 -2.300529 1.040345 1.619806 18 1 0 -2.352734 1.338798 0.572299 19 1 0 -2.699669 0.025465 1.706678 20 1 0 -2.956422 1.708422 2.182811 21 6 0 -0.949520 0.922425 3.690017 22 1 0 0.013481 1.080350 4.176461 23 1 0 -1.653865 1.635242 4.125167 24 1 0 -1.296760 -0.084938 3.936718 25 6 0 -0.310746 2.515727 1.883491 26 1 0 -0.228063 2.705487 0.811642 27 1 0 -0.975740 3.274737 2.303716 28 1 0 0.674105 2.656212 2.332611 29 1 0 -0.449360 -0.953639 1.869240 30 1 0 -1.030442 -0.055544 -0.378068 31 1 0 0.445077 0.904461 -0.374846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535438 0.000000 3 C 2.493853 1.535327 0.000000 4 C 2.930014 2.534632 1.529128 0.000000 5 C 2.527240 2.984111 2.527582 1.524145 0.000000 6 C 1.529937 2.536346 2.929280 2.503508 1.519591 7 H 2.159426 2.804332 3.341273 2.777970 2.133978 8 H 2.169063 3.485468 3.914066 3.443697 2.139759 9 H 3.470192 3.957701 3.472969 2.157565 1.096414 10 O 2.936492 3.583074 2.989089 2.436428 1.428562 11 H 3.790640 4.195482 3.278034 2.590487 1.959248 12 H 3.342354 2.804426 2.162251 1.095459 2.138703 13 H 3.923621 3.486655 2.169854 1.095295 2.156008 14 H 3.458302 2.179652 1.091070 2.148115 3.462204 15 H 2.739718 2.157984 1.093700 2.144371 2.780606 16 C 2.593487 1.555493 2.588816 3.937760 4.466499 17 C 2.996955 2.528706 3.921316 5.060732 5.316788 18 H 2.766357 2.876841 4.291357 5.319090 5.270883 19 H 3.185094 2.705815 4.170306 5.090487 5.358617 20 H 4.051348 3.477765 4.737512 5.992991 6.348295 21 C 3.919348 2.528478 3.073480 4.424551 5.350419 22 H 4.315383 2.852784 2.813240 4.178656 5.298779 23 H 4.735668 3.481351 4.099219 5.496660 6.371997 24 H 4.139983 2.728258 3.358431 4.450837 5.431025 25 C 3.168229 2.562892 3.079631 4.521794 4.917681 26 H 2.847537 2.815077 3.410034 4.662293 4.715084 27 H 4.130094 3.506249 4.091389 5.569043 6.004288 28 H 3.610463 2.857393 2.788468 4.247089 4.819398 29 H 2.134744 1.101318 2.137994 2.725993 3.286710 30 H 1.090812 2.176579 3.456057 3.922210 3.456649 31 H 1.093560 2.164054 2.752649 3.320248 2.791333 6 7 8 9 10 6 C 0.000000 7 H 1.095114 0.000000 8 H 1.092029 1.762954 0.000000 9 H 2.150111 2.421580 2.481635 0.000000 10 O 2.365412 3.307625 2.560321 2.064875 0.000000 11 H 3.211572 4.048317 3.455908 2.326911 0.961776 12 H 2.780202 2.605811 3.770469 2.429337 3.361781 13 H 3.452163 3.772888 4.270878 2.500749 2.686363 14 H 3.928215 4.170005 4.954692 4.284753 3.965255 15 H 3.304518 3.987099 4.105776 3.789354 2.677275 16 C 3.942435 4.222487 4.752921 5.483190 4.816546 17 C 4.383252 4.503091 5.008832 6.265491 5.740967 18 H 4.183520 4.438496 4.590701 6.214635 5.538966 19 H 4.320900 4.171340 4.979878 6.189001 6.027601 20 H 5.467030 5.586995 6.080060 7.318101 6.706522 21 C 5.053541 5.144847 5.993049 6.288375 5.843280 22 H 5.313050 5.487163 6.296287 6.219414 5.702259 23 H 5.990481 6.098412 6.869252 7.336419 6.776670 24 H 5.072220 4.928758 6.058622 6.252193 6.167247 25 C 4.582549 5.158634 5.228148 6.008077 4.816777 26 H 4.265266 4.988243 4.708934 5.800714 4.415698 27 H 5.597727 6.119935 6.209257 7.092528 5.890640 28 H 4.827949 5.466402 5.531578 5.894701 4.597244 29 H 2.727109 2.541494 3.733179 4.062743 4.225721 30 H 2.143175 2.462881 2.479121 4.273760 3.897544 31 H 2.146026 3.052125 2.466930 3.796399 2.629457 11 12 13 14 15 11 H 0.000000 12 H 3.555812 0.000000 13 H 2.425790 1.756416 0.000000 14 H 4.093037 2.477850 2.474726 0.000000 15 H 2.877669 3.053911 2.477131 1.760156 0.000000 16 C 5.396366 4.219341 4.748909 2.799977 2.867056 17 C 6.467434 5.191324 6.001100 4.226646 4.249757 18 H 6.347778 5.562765 6.285511 4.816598 4.459912 19 H 6.774815 4.995058 6.094405 4.439237 4.731481 20 H 7.393783 6.123913 6.874380 4.877687 4.992418 21 C 6.265753 4.502958 5.074656 2.697229 3.526196 22 H 5.964162 4.348998 4.614227 2.141049 3.162675 23 H 7.213031 5.594658 6.124863 3.711779 4.412048 24 H 6.607033 4.259701 5.156903 2.929454 4.077096 25 C 5.315023 5.103778 5.142816 3.349952 2.774158 26 H 5.006448 5.346424 5.319213 3.962112 2.946661 27 H 6.377558 6.093811 6.169866 4.201424 3.806932 28 H 4.909857 4.940371 4.655681 2.903995 2.252358 29 H 4.822344 2.542022 3.731500 2.503385 3.045861 30 H 4.799363 4.160111 4.957951 4.315417 3.747308 31 H 3.471017 4.000704 4.135020 3.757034 2.544478 16 17 18 19 20 16 C 0.000000 17 C 1.534246 0.000000 18 H 2.190532 1.090445 0.000000 19 H 2.180648 1.094002 1.769753 0.000000 20 H 2.167820 1.092473 1.759207 1.767758 0.000000 21 C 1.534602 2.474854 3.444204 2.793062 2.630042 22 H 2.192843 3.448583 4.319231 3.817564 3.631727 23 H 2.168718 2.654979 3.633066 3.087747 2.339820 24 H 2.179671 2.764397 3.802817 2.636934 3.007791 25 C 1.532270 2.491088 2.697054 3.455376 2.782254 26 H 2.185564 2.778658 2.537587 3.753991 3.212193 27 H 2.163014 2.686132 2.939690 3.726413 2.528055 28 H 2.185620 3.459417 3.741127 4.323769 3.755193 29 H 2.135712 2.732217 3.249640 2.459464 3.670184 30 H 2.810095 2.608753 2.143792 2.671900 3.657742 31 H 2.872783 3.396388 2.985545 3.872313 4.331069 21 22 23 24 25 21 C 0.000000 22 H 1.090385 0.000000 23 H 1.092505 1.758004 0.000000 24 H 1.093717 1.769775 1.766934 0.000000 25 C 2.492023 2.724544 2.757595 3.457083 0.000000 26 H 3.461914 3.744518 3.762683 4.323734 1.091653 27 H 2.730547 3.049765 2.542731 3.749288 1.093116 28 H 2.735823 2.513872 3.110480 3.737830 1.091502 29 H 2.661767 3.110402 3.639003 2.397330 3.472163 30 H 4.184769 4.808718 4.850417 4.323097 3.499150 31 H 4.297481 4.575108 5.018936 4.754208 2.875332 26 27 28 29 30 26 H 0.000000 27 H 1.763335 0.000000 28 H 1.769090 1.762214 0.000000 29 H 3.815322 4.283107 3.808925 0.000000 30 H 3.111674 4.276182 4.196056 2.488901 0.000000 31 H 2.259328 3.848587 3.232864 3.047701 1.760335 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 0.392141 1.252356 -0.001891 2 6 0 -0.398042 0.009018 -0.434662 3 6 0 0.397795 -1.241285 -0.033894 4 6 0 1.799912 -1.235779 -0.644032 5 6 0 2.580609 0.013872 -0.254287 6 6 0 1.797360 1.267450 -0.606735 7 1 0 1.726758 1.333624 -1.697565 8 1 0 2.353479 2.141531 -0.261419 9 1 0 3.544877 0.026273 -0.775975 10 8 0 2.812935 0.058463 1.154551 11 1 0 3.296620 -0.732743 1.409609 12 1 0 1.730071 -1.271891 -1.736666 13 1 0 2.354650 -2.128690 -0.336382 14 1 0 -0.119970 -2.150845 -0.342203 15 1 0 0.492464 -1.273209 1.055233 16 6 0 -1.875323 -0.005365 0.052155 17 6 0 -2.580184 1.285744 -0.383874 18 1 0 -2.217359 2.155358 0.164944 19 1 0 -2.435116 1.470549 -1.452351 20 1 0 -3.654147 1.207879 -0.199380 21 6 0 -2.623979 -1.179960 -0.591929 22 1 0 -2.258521 -2.144747 -0.238989 23 1 0 -3.687724 -1.126935 -0.348617 24 1 0 -2.527658 -1.154813 -1.681106 25 6 0 -1.981656 -0.131295 1.575535 26 1 0 -1.458586 0.680110 2.085168 27 1 0 -3.031158 -0.090375 1.878475 28 1 0 -1.573102 -1.078611 1.931979 29 1 0 -0.446374 0.025880 -1.534790 30 1 0 -0.125194 2.164387 -0.302614 31 1 0 0.480709 1.271032 1.087917 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9833472 0.6770526 0.6308127 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 699.8203657797 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= 3.36D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/124646/Gau-30612.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005430 0.000221 0.000333 Ang= -0.62 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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(RM062X) = -468.266399123 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0043 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 -0.000065369 0.000386366 0.000054123 2 6 -0.000000425 -0.000624281 0.000020157 3 6 -0.000173154 0.000429696 0.000011793 4 6 -0.000435339 -0.000659581 0.000334331 5 6 0.001399184 0.002004165 -0.001108360 6 6 -0.000115067 -0.000287973 0.000279232 7 1 0.000146599 -0.000010944 0.000005228 8 1 -0.000022787 0.000131633 0.000018522 9 1 -0.000340501 -0.000449689 0.000112323 10 8 -0.000475944 -0.001367268 0.000490127 11 1 -0.000332815 0.000294415 -0.000035050 12 1 0.000006383 -0.000021056 0.000093932 13 1 -0.000056954 0.000092755 -0.000042365 14 1 -0.000222801 0.000129237 0.000224554 15 1 -0.000021005 0.000075321 -0.000054464 16 6 -0.000068649 0.000319970 -0.000032689 17 6 -0.000068921 -0.000252055 -0.000078805 18 1 0.000102465 -0.000014510 -0.000142558 19 1 0.000007540 0.000023538 -0.000058975 20 1 0.000092821 -0.000017842 0.000018799 21 6 0.000193768 -0.000372382 -0.000047532 22 1 0.000288073 -0.000094195 -0.000078917 23 1 0.000093911 0.000032189 -0.000064424 24 1 -0.000013285 0.000042409 0.000003553 25 6 0.000208483 0.000053935 -0.000008111 26 1 0.000057995 -0.000082438 -0.000081170 27 1 -0.000062608 -0.000049025 -0.000009737 28 1 0.000007530 -0.000028279 0.000025038 29 1 -0.000055876 0.000142856 0.000034564 30 1 -0.000082246 -0.000005707 0.000143290 31 1 0.000008995 0.000178740 -0.000026409 ------------------------------------------------------------------- Cartesian Forces: Max 0.002004165 RMS 0.000368146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001401539 RMS 0.000196148 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.50D-04 DEPred=-1.57D-04 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 5.0454D-01 3.1057D-01 Trust test= 9.51D-01 RLast= 1.04D-01 DXMaxT set to 3.11D-01 ITU= 1 0 Eigenvalues --- 0.00234 0.00325 0.00346 0.00352 0.00570 Eigenvalues --- 0.00596 0.00714 0.01176 0.01923 0.01987 Eigenvalues --- 0.03502 0.03725 0.03949 0.04376 0.04422 Eigenvalues --- 0.04577 0.04744 0.04834 0.04922 0.04969 Eigenvalues --- 0.05358 0.05369 0.05382 0.05480 0.05540 Eigenvalues --- 0.05584 0.05593 0.05622 0.06064 0.06324 Eigenvalues --- 0.06510 0.07628 0.08140 0.08148 0.08225 Eigenvalues --- 0.08236 0.08381 0.09083 0.12072 0.13332 Eigenvalues --- 0.14326 0.14460 0.15296 0.15441 0.15912 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16392 0.17925 Eigenvalues --- 0.20721 0.27415 0.27923 0.28184 0.28436 Eigenvalues --- 0.29137 0.29252 0.29370 0.29558 0.29700 Eigenvalues --- 0.30696 0.32919 0.33618 0.33965 0.34033 Eigenvalues --- 0.34053 0.34129 0.34210 0.34249 0.34294 Eigenvalues --- 0.34303 0.34336 0.34347 0.34373 0.34465 Eigenvalues --- 0.34479 0.34519 0.34542 0.34595 0.35332 Eigenvalues --- 0.36993 0.53602 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.77596609D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.95627 0.04373 Iteration 1 RMS(Cart)= 0.00835423 RMS(Int)= 0.00004227 Iteration 2 RMS(Cart)= 0.00004848 RMS(Int)= 0.00000202 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90156 -0.00038 -0.00016 -0.00040 -0.00055 2.90100 R2 2.89116 -0.00001 -0.00006 0.00063 0.00057 2.89173 R3 2.06134 0.00003 0.00014 -0.00068 -0.00054 2.06079 R4 2.06653 0.00016 0.00007 0.00008 0.00015 2.06667 R5 2.90135 -0.00061 -0.00016 -0.00108 -0.00124 2.90011 R6 2.93946 -0.00102 -0.00040 -0.00131 -0.00170 2.93775 R7 2.08119 -0.00009 0.00018 -0.00126 -0.00108 2.08011 R8 2.88963 0.00005 -0.00006 0.00014 0.00008 2.88972 R9 2.06182 0.00021 0.00014 -0.00020 -0.00006 2.06177 R10 2.06679 0.00007 0.00007 -0.00016 -0.00010 2.06670 R11 2.88022 0.00042 -0.00004 0.00159 0.00154 2.88176 R12 2.07012 0.00005 0.00014 -0.00063 -0.00049 2.06963 R13 2.06981 -0.00006 0.00014 -0.00095 -0.00081 2.06900 R14 2.87161 0.00001 -0.00014 0.00080 0.00066 2.87227 R15 2.07192 0.00018 0.00014 -0.00024 -0.00010 2.07182 R16 2.69959 -0.00140 0.00063 -0.00682 -0.00619 2.69340 R17 2.06946 -0.00006 0.00011 -0.00075 -0.00065 2.06882 R18 2.06364 -0.00002 0.00015 -0.00086 -0.00071 2.06292 R19 1.81749 -0.00032 0.00035 -0.00253 -0.00217 1.81532 R20 2.89931 -0.00001 -0.00011 0.00056 0.00045 2.89976 R21 2.89998 -0.00017 -0.00013 0.00016 0.00003 2.90001 R22 2.89557 -0.00001 -0.00007 0.00035 0.00028 2.89586 R23 2.06064 0.00013 0.00012 -0.00029 -0.00018 2.06047 R24 2.06736 -0.00003 0.00011 -0.00069 -0.00058 2.06679 R25 2.06448 -0.00006 0.00014 -0.00093 -0.00079 2.06369 R26 2.06053 0.00020 0.00013 -0.00015 -0.00002 2.06051 R27 2.06453 -0.00006 0.00014 -0.00095 -0.00081 2.06372 R28 2.06683 -0.00003 0.00012 -0.00076 -0.00064 2.06618 R29 2.06292 0.00007 0.00011 -0.00043 -0.00032 2.06261 R30 2.06569 0.00000 0.00013 -0.00070 -0.00057 2.06512 R31 2.06264 0.00001 0.00011 -0.00058 -0.00047 2.06217 A1 1.94899 -0.00023 -0.00019 -0.00015 -0.00034 1.94865 A2 1.93400 -0.00007 -0.00003 -0.00107 -0.00110 1.93289 A3 1.91389 0.00008 0.00004 0.00009 0.00014 1.91403 A4 1.89480 0.00020 0.00003 0.00059 0.00062 1.89542 A5 1.89592 0.00006 0.00016 0.00020 0.00035 1.89627 A6 1.87431 -0.00002 0.00000 0.00039 0.00039 1.87470 A7 1.89558 0.00043 -0.00004 0.00151 0.00147 1.89705 A8 1.99109 -0.00010 0.00001 -0.00136 -0.00136 1.98973 A9 1.86684 0.00000 0.00008 0.00201 0.00209 1.86893 A10 1.98566 -0.00053 -0.00006 -0.00458 -0.00464 1.98102 A11 1.87126 0.00006 0.00004 0.00181 0.00184 1.87311 A12 1.84532 0.00016 -0.00002 0.00122 0.00121 1.84653 A13 1.94788 -0.00022 -0.00016 -0.00064 -0.00081 1.94707 A14 1.93814 -0.00008 -0.00005 -0.00116 -0.00121 1.93693 A15 1.90559 0.00001 0.00005 -0.00041 -0.00036 1.90523 A16 1.90221 0.00019 0.00002 0.00226 0.00228 1.90449 A17 1.89450 0.00013 0.00017 -0.00045 -0.00028 1.89422 A18 1.87354 -0.00002 -0.00001 0.00045 0.00044 1.87398 A19 1.95044 -0.00008 -0.00002 -0.00127 -0.00129 1.94915 A20 1.91708 0.00006 -0.00001 0.00093 0.00092 1.91800 A21 1.92772 -0.00008 0.00001 -0.00107 -0.00106 1.92666 A22 1.89098 0.00006 0.00002 0.00175 0.00177 1.89275 A23 1.91469 0.00004 -0.00002 -0.00052 -0.00054 1.91414 A24 1.86040 0.00000 0.00003 0.00031 0.00034 1.86074 A25 1.93162 -0.00018 -0.00003 -0.00165 -0.00168 1.92994 A26 1.91568 -0.00009 -0.00004 -0.00138 -0.00142 1.91426 A27 1.94022 0.00028 0.00013 0.00163 0.00177 1.94199 A28 1.91094 -0.00006 -0.00003 -0.00213 -0.00217 1.90877 A29 1.86169 -0.00012 -0.00025 0.00065 0.00039 1.86208 A30 1.90272 0.00017 0.00022 0.00294 0.00317 1.90589 A31 1.95367 0.00000 -0.00001 0.00027 0.00025 1.95392 A32 1.91259 0.00010 0.00000 0.00112 0.00113 1.91371 A33 1.92903 -0.00009 0.00004 -0.00130 -0.00127 1.92777 A34 1.89031 -0.00009 -0.00006 -0.00051 -0.00056 1.88975 A35 1.90125 0.00004 0.00001 -0.00002 -0.00001 1.90124 A36 1.87490 0.00003 0.00002 0.00046 0.00049 1.87539 A37 1.89404 0.00038 -0.00053 0.00518 0.00466 1.89870 A38 1.91728 -0.00005 -0.00006 -0.00038 -0.00044 1.91684 A39 1.91670 -0.00036 -0.00014 -0.00360 -0.00374 1.91296 A40 1.95823 0.00005 0.00000 -0.00160 -0.00160 1.95663 A41 1.87623 0.00035 0.00005 0.00406 0.00410 1.88033 A42 1.89634 -0.00004 0.00008 0.00136 0.00144 1.89778 A43 1.89707 0.00007 0.00008 0.00046 0.00053 1.89760 A44 1.95542 -0.00014 0.00001 -0.00103 -0.00102 1.95439 A45 1.93778 0.00007 -0.00006 0.00071 0.00066 1.93844 A46 1.92161 -0.00007 -0.00004 -0.00002 -0.00007 1.92154 A47 1.88885 0.00000 0.00001 -0.00035 -0.00034 1.88851 A48 1.87438 0.00011 0.00008 0.00027 0.00035 1.87472 A49 1.88319 0.00004 0.00001 0.00045 0.00046 1.88365 A50 1.95830 -0.00025 -0.00003 -0.00161 -0.00164 1.95666 A51 1.92238 -0.00002 -0.00003 0.00029 0.00025 1.92263 A52 1.93628 0.00007 -0.00006 0.00074 0.00068 1.93696 A53 1.87255 0.00014 0.00011 0.00023 0.00034 1.87289 A54 1.88932 0.00005 -0.00001 -0.00009 -0.00010 1.88922 A55 1.88222 0.00003 0.00003 0.00050 0.00053 1.88276 A56 1.94959 -0.00008 0.00000 -0.00057 -0.00057 1.94902 A57 1.91673 -0.00007 -0.00002 -0.00021 -0.00023 1.91650 A58 1.94983 -0.00002 0.00000 -0.00015 -0.00014 1.94968 A59 1.87846 0.00008 0.00001 0.00050 0.00051 1.87897 A60 1.88945 0.00004 -0.00001 0.00007 0.00006 1.88952 A61 1.87691 0.00006 0.00002 0.00042 0.00044 1.87736 D1 0.99077 0.00016 0.00042 -0.00236 -0.00193 0.98884 D2 -3.05755 -0.00026 0.00032 -0.00831 -0.00799 -3.06555 D3 -1.02362 -0.00012 0.00036 -0.00627 -0.00591 -1.02953 D4 3.10548 0.00021 0.00031 -0.00245 -0.00214 3.10334 D5 -0.94285 -0.00022 0.00021 -0.00840 -0.00820 -0.95105 D6 1.09108 -0.00008 0.00024 -0.00636 -0.00612 1.08497 D7 -1.11163 0.00019 0.00032 -0.00256 -0.00224 -1.11387 D8 1.12324 -0.00024 0.00022 -0.00852 -0.00831 1.11493 D9 -3.12602 -0.00010 0.00025 -0.00647 -0.00622 -3.13224 D10 -0.98677 -0.00003 -0.00023 0.00141 0.00119 -0.98559 D11 1.11074 -0.00008 -0.00030 0.00170 0.00140 1.11213 D12 -3.10946 -0.00002 -0.00025 0.00217 0.00192 -3.10754 D13 -3.12409 0.00007 -0.00008 0.00245 0.00237 -3.12172 D14 -1.02658 0.00003 -0.00016 0.00274 0.00258 -1.02400 D15 1.03641 0.00008 -0.00010 0.00321 0.00311 1.03952 D16 1.12610 -0.00004 -0.00018 0.00156 0.00138 1.12748 D17 -3.05957 -0.00008 -0.00026 0.00185 0.00159 -3.05798 D18 -0.99658 -0.00003 -0.00021 0.00232 0.00212 -0.99447 D19 -0.99493 -0.00019 -0.00039 -0.00019 -0.00058 -0.99551 D20 -3.12125 -0.00024 -0.00026 -0.00182 -0.00209 -3.12333 D21 1.09947 -0.00017 -0.00025 -0.00142 -0.00167 1.09780 D22 3.05032 -0.00001 -0.00033 0.00394 0.00361 3.05394 D23 0.92401 -0.00006 -0.00020 0.00231 0.00211 0.92612 D24 -1.13846 0.00001 -0.00019 0.00271 0.00252 -1.13594 D25 1.01659 0.00006 -0.00030 0.00386 0.00357 1.02016 D26 -1.10972 0.00001 -0.00017 0.00223 0.00206 -1.10766 D27 3.11099 0.00008 -0.00016 0.00263 0.00248 3.11347 D28 0.94431 -0.00006 0.00085 0.00514 0.00599 0.95030 D29 3.00434 0.00012 0.00079 0.00771 0.00849 3.01283 D30 -1.16701 -0.00001 0.00079 0.00474 0.00553 -1.16148 D31 3.13231 0.00000 0.00076 0.00213 0.00290 3.13520 D32 -1.09085 0.00018 0.00069 0.00470 0.00540 -1.08545 D33 1.02099 0.00005 0.00070 0.00174 0.00244 1.02343 D34 -1.10207 -0.00011 0.00076 0.00263 0.00339 -1.09868 D35 0.95796 0.00006 0.00069 0.00520 0.00589 0.96385 D36 3.06980 -0.00007 0.00070 0.00223 0.00293 3.07273 D37 0.99266 0.00003 0.00014 0.00303 0.00317 0.99584 D38 -1.10661 -0.00004 0.00013 0.00104 0.00117 -1.10545 D39 3.12939 -0.00003 0.00009 0.00073 0.00083 3.13022 D40 3.13959 -0.00008 -0.00003 0.00271 0.00268 -3.14091 D41 1.04031 -0.00014 -0.00004 0.00071 0.00068 1.04099 D42 -1.00686 -0.00013 -0.00007 0.00041 0.00034 -1.00652 D43 -1.10825 0.00007 0.00007 0.00423 0.00430 -1.10395 D44 3.07566 0.00001 0.00006 0.00224 0.00230 3.07795 D45 1.02848 0.00002 0.00003 0.00193 0.00196 1.03044 D46 -0.94650 -0.00016 0.00001 -0.00411 -0.00409 -0.95059 D47 -3.05767 0.00010 0.00010 0.00052 0.00061 -3.05706 D48 1.11907 -0.00024 -0.00024 -0.00332 -0.00356 1.11551 D49 1.16798 -0.00009 0.00000 -0.00258 -0.00258 1.16541 D50 -0.94318 0.00016 0.00009 0.00204 0.00213 -0.94105 D51 -3.04963 -0.00018 -0.00025 -0.00179 -0.00204 -3.05167 D52 -3.09067 -0.00004 0.00003 -0.00151 -0.00148 -3.09215 D53 1.08135 0.00022 0.00012 0.00311 0.00323 1.08458 D54 -1.02509 -0.00012 -0.00022 -0.00072 -0.00094 -1.02604 D55 0.94356 0.00018 0.00004 0.00218 0.00222 0.94578 D56 -1.16690 0.00011 0.00008 0.00096 0.00103 -1.16586 D57 3.08215 0.00010 0.00008 0.00070 0.00077 3.08292 D58 3.05754 -0.00009 -0.00005 -0.00198 -0.00203 3.05551 D59 0.94708 -0.00016 -0.00001 -0.00321 -0.00321 0.94386 D60 -1.08706 -0.00017 -0.00001 -0.00347 -0.00348 -1.09054 D61 -1.16921 0.00001 0.00005 0.00075 0.00080 -1.16841 D62 3.00352 -0.00005 0.00009 -0.00048 -0.00039 3.00313 D63 0.96938 -0.00007 0.00009 -0.00074 -0.00065 0.96873 D64 1.01868 -0.00003 0.00063 -0.01276 -0.01213 1.00655 D65 3.12596 -0.00016 0.00051 -0.01342 -0.01291 3.11305 D66 -1.09538 -0.00021 0.00044 -0.01403 -0.01359 -1.10897 D67 -1.22772 -0.00007 0.00076 -0.00385 -0.00309 -1.23081 D68 0.88645 -0.00011 0.00074 -0.00451 -0.00377 0.88268 D69 2.97080 -0.00007 0.00068 -0.00351 -0.00282 2.96798 D70 2.97052 0.00019 0.00093 -0.00170 -0.00077 2.96974 D71 -1.19850 0.00014 0.00091 -0.00237 -0.00145 -1.19995 D72 0.88586 0.00019 0.00086 -0.00136 -0.00050 0.88536 D73 0.92045 -0.00007 0.00077 -0.00519 -0.00442 0.91604 D74 3.03462 -0.00011 0.00075 -0.00585 -0.00510 3.02952 D75 -1.16420 -0.00007 0.00070 -0.00485 -0.00415 -1.16835 D76 1.17359 -0.00010 -0.00071 -0.01413 -0.01483 1.15876 D77 -3.02484 -0.00010 -0.00061 -0.01470 -0.01530 -3.04014 D78 -0.94213 -0.00004 -0.00063 -0.01342 -0.01405 -0.95618 D79 -3.02427 -0.00016 -0.00083 -0.01422 -0.01505 -3.03933 D80 -0.93952 -0.00016 -0.00073 -0.01479 -0.01552 -0.95504 D81 1.14319 -0.00009 -0.00075 -0.01351 -0.01427 1.12892 D82 -0.97468 0.00003 -0.00067 -0.01015 -0.01082 -0.98550 D83 1.11008 0.00002 -0.00057 -0.01072 -0.01129 1.09879 D84 -3.09040 0.00009 -0.00060 -0.00944 -0.01003 -3.10044 D85 1.01273 0.00007 0.00033 -0.00815 -0.00782 1.00491 D86 3.09552 0.00007 0.00033 -0.00803 -0.00770 3.08782 D87 -1.10666 0.00010 0.00034 -0.00774 -0.00739 -1.11405 D88 -1.11062 0.00012 0.00036 -0.00757 -0.00722 -1.11783 D89 0.97218 0.00013 0.00035 -0.00745 -0.00710 0.96508 D90 3.05319 0.00015 0.00036 -0.00715 -0.00679 3.04640 D91 3.13583 -0.00031 0.00021 -0.01340 -0.01319 3.12264 D92 -1.06456 -0.00030 0.00021 -0.01328 -0.01307 -1.07764 D93 1.01645 -0.00028 0.00022 -0.01299 -0.01277 1.00368 Item Value Threshold Converged? Maximum Force 0.001402 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.046321 0.001800 NO RMS Displacement 0.008359 0.001200 NO Predicted change in Energy=-3.096532D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012262 -0.017233 0.002341 2 6 0 -0.003942 -0.008798 1.537439 3 6 0 1.452419 -0.003618 2.021386 4 6 0 2.231736 -1.198579 1.470839 5 6 0 2.201225 -1.237115 -0.053330 6 6 0 0.768502 -1.207152 -0.559907 7 1 0 0.280026 -2.141035 -0.263630 8 1 0 0.779211 -1.175119 -1.651037 9 1 0 2.693740 -2.149567 -0.409510 10 8 0 2.856886 -0.101787 -0.612415 11 1 0 3.761435 -0.076994 -0.289961 12 1 0 1.800528 -2.131279 1.849773 13 1 0 3.269674 -1.169799 1.818102 14 1 0 1.501910 -0.016155 3.111231 15 1 0 1.939896 0.915018 1.682943 16 6 0 -0.870926 1.116824 2.168364 17 6 0 -2.302574 1.039465 1.621509 18 1 0 -2.356093 1.338317 0.574279 19 1 0 -2.702200 0.025088 1.708188 20 1 0 -2.956445 1.707679 2.185893 21 6 0 -0.940216 0.922242 3.689017 22 1 0 0.029821 1.065989 4.165755 23 1 0 -1.629353 1.645609 4.129989 24 1 0 -1.299649 -0.079523 3.939514 25 6 0 -0.307079 2.511438 1.876059 26 1 0 -0.219097 2.693951 0.803545 27 1 0 -0.972542 3.273840 2.288541 28 1 0 0.675817 2.652442 2.328677 29 1 0 -0.455907 -0.956328 1.868437 30 1 0 -1.033336 -0.060093 -0.378203 31 1 0 0.438494 0.905703 -0.373227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535144 0.000000 3 C 2.494398 1.534673 0.000000 4 C 2.930460 2.533431 1.529173 0.000000 5 C 2.527990 2.983633 2.527186 1.524961 0.000000 6 C 1.530236 2.536057 2.929046 2.503010 1.519939 7 H 2.160256 2.805516 3.341310 2.775928 2.133612 8 H 2.168131 3.484253 3.913096 3.443326 2.139775 9 H 3.469715 3.956134 3.472065 2.157206 1.096360 10 O 2.935487 3.579785 2.986482 2.435921 1.425285 11 H 3.785473 4.185941 3.267914 2.588117 1.958604 12 H 3.341917 2.803318 2.162770 1.095198 2.140535 13 H 3.923838 3.484718 2.168806 1.094868 2.156008 14 H 3.458022 2.178180 1.091041 2.149805 3.463269 15 H 2.739423 2.157108 1.093649 2.144167 2.777519 16 C 2.591340 1.554591 2.583588 3.933720 4.462629 17 C 2.997306 2.527772 3.917639 5.058805 5.317152 18 H 2.767340 2.876632 4.289484 5.318632 5.272181 19 H 3.185510 2.703868 4.166507 5.088951 5.360940 20 H 4.051103 3.476213 4.732197 5.989563 6.347242 21 C 3.916030 2.524427 3.059888 4.413556 5.341969 22 H 4.302227 2.839781 2.786784 4.152021 5.274463 23 H 4.734713 3.478554 4.082092 5.483475 6.362671 24 H 4.142774 2.730169 3.355422 4.451666 5.434974 25 C 3.160999 2.560888 3.072859 4.513759 4.905688 26 H 2.834648 2.808869 3.399115 4.647974 4.695261 27 H 4.120681 3.504005 4.085773 5.562245 5.992150 28 H 3.607278 2.858379 2.784276 4.241125 4.809311 29 H 2.135658 1.100748 2.138401 2.727673 3.291258 30 H 1.090524 2.175309 3.455459 3.921199 3.457355 31 H 1.093637 2.163956 2.754828 3.323297 2.793067 6 7 8 9 10 6 C 0.000000 7 H 1.094772 0.000000 8 H 1.091653 1.762690 0.000000 9 H 2.148792 2.418133 2.481201 0.000000 10 O 2.363459 3.304601 2.558811 2.064265 0.000000 11 H 3.210573 4.047365 3.457177 2.334487 0.960625 12 H 2.779505 2.603554 3.770014 2.429511 3.361116 13 H 3.451404 3.770265 4.270523 2.500780 2.686719 14 H 3.928565 4.171067 4.954260 4.285735 3.963438 15 H 3.302446 3.985445 4.102596 3.786598 2.672720 16 C 3.941072 4.225273 4.750135 5.479196 4.807736 17 C 4.386043 4.509895 5.011122 6.265630 5.736977 18 H 4.186751 4.444897 4.593422 6.215625 5.536903 19 H 4.325326 4.180171 4.984487 6.191118 6.025341 20 H 5.469085 5.593523 6.081750 7.317039 6.700710 21 C 5.050484 5.147434 5.989285 6.280093 5.828288 22 H 5.295725 5.474218 6.278474 6.194298 5.673351 23 H 5.990249 6.106414 6.868621 7.327998 6.757968 24 H 5.078739 4.940812 6.064343 6.256697 6.164198 25 C 4.573699 5.154461 5.216430 5.996141 4.799180 26 H 4.248878 4.976452 4.689489 5.780640 4.391215 27 H 5.587860 6.115830 6.195333 7.080569 5.871535 28 H 4.821719 5.463893 5.522594 5.884639 4.581797 29 H 2.731107 2.547713 3.736320 4.066097 4.226047 30 H 2.143684 2.463405 2.479661 4.272936 3.897489 31 H 2.146605 3.052824 2.465504 3.797648 2.630754 11 12 13 14 15 11 H 0.000000 12 H 3.555799 0.000000 13 H 2.424867 1.756085 0.000000 14 H 4.083780 2.480766 2.475494 0.000000 15 H 2.862593 3.054043 2.476497 1.760375 0.000000 16 C 5.378413 4.217623 4.742984 2.793384 2.859560 17 C 6.455416 5.190488 5.997453 4.219917 4.244740 18 H 6.338310 5.562597 6.283869 4.811955 4.456888 19 H 6.766210 4.994450 6.091233 4.432242 4.726698 20 H 7.378674 6.122040 6.868749 4.868756 4.985522 21 C 6.239892 4.496497 5.059657 2.679254 3.509905 22 H 5.923239 4.326858 4.583326 2.109527 3.136165 23 H 7.180802 5.588233 6.105065 3.688378 4.388774 24 H 6.595683 4.264718 5.154397 2.922122 4.071348 25 C 5.286249 5.098776 5.133033 3.344670 2.763105 26 H 4.971773 5.334447 5.303718 3.953727 2.932440 27 H 6.347227 6.090792 6.161464 4.198071 3.796457 28 H 4.881406 4.937440 4.647398 2.901075 2.243549 29 H 4.818494 2.544083 3.732032 2.502301 3.045688 30 H 4.795613 4.157460 4.956925 4.313416 3.746902 31 H 3.466203 4.002515 4.138262 3.757941 2.546003 16 17 18 19 20 16 C 0.000000 17 C 1.534487 0.000000 18 H 2.189951 1.090352 0.000000 19 H 2.181104 1.093698 1.769212 0.000000 20 H 2.167673 1.092056 1.759019 1.767472 0.000000 21 C 1.534618 2.478780 3.446654 2.798778 2.634668 22 H 2.191690 3.451660 4.320353 3.819300 3.639974 23 H 2.168594 2.667041 3.642204 3.105190 2.354684 24 H 2.179914 2.762451 3.801467 2.637595 3.002374 25 C 1.532421 2.492690 2.696165 3.456404 2.785887 26 H 2.185164 2.783391 2.541074 3.755930 3.221287 27 H 2.162749 2.684465 2.932432 3.725979 2.529678 28 H 2.185460 3.460144 3.741299 4.324234 3.755835 29 H 2.135452 2.730263 3.248222 2.456560 3.667479 30 H 2.810074 2.611291 2.147664 2.673086 3.660321 31 H 2.866851 3.392685 2.982388 3.869332 4.326415 21 22 23 24 25 21 C 0.000000 22 H 1.090374 0.000000 23 H 1.092075 1.757868 0.000000 24 H 1.093376 1.769427 1.766653 0.000000 25 C 2.492634 2.728650 2.752866 3.457762 0.000000 26 H 3.461924 3.743886 3.762057 4.323662 1.091484 27 H 2.737224 3.066475 2.544301 3.752033 1.092812 28 H 2.730510 2.511773 3.093905 3.736428 1.091251 29 H 2.660468 3.098930 3.641657 2.402092 3.470967 30 H 4.185204 4.800617 4.856794 4.325966 3.495986 31 H 4.289865 4.560160 5.010230 4.753056 2.862438 26 27 28 29 30 26 H 0.000000 27 H 1.763282 0.000000 28 H 1.768791 1.762054 0.000000 29 H 3.809805 4.282256 3.809966 0.000000 30 H 3.105523 4.269699 4.195980 2.486776 0.000000 31 H 2.239431 3.831984 3.226097 3.048306 1.760417 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 0.390549 1.254751 -0.005970 2 6 0 -0.398803 0.011512 -0.439499 3 6 0 0.394078 -1.239446 -0.037426 4 6 0 1.796930 -1.235240 -0.645999 5 6 0 2.578832 0.012815 -0.250407 6 6 0 1.798107 1.267453 -0.606171 7 1 0 1.732554 1.333230 -1.696997 8 1 0 2.353275 2.140654 -0.258300 9 1 0 3.543350 0.024838 -0.771527 10 8 0 2.805410 0.056751 1.156067 11 1 0 3.276483 -0.738237 1.418525 12 1 0 1.729294 -1.269991 -1.738554 13 1 0 2.349038 -2.129123 -0.337967 14 1 0 -0.126376 -2.147519 -0.345488 15 1 0 0.487797 -1.270360 1.051762 16 6 0 -1.873490 -0.004528 0.052226 17 6 0 -2.582389 1.283813 -0.386282 18 1 0 -2.220961 2.154951 0.160852 19 1 0 -2.438432 1.467538 -1.454784 20 1 0 -3.655547 1.203416 -0.200661 21 6 0 -2.615940 -1.186755 -0.585082 22 1 0 -2.233163 -2.146933 -0.238018 23 1 0 -3.676621 -1.147724 -0.328064 24 1 0 -2.533509 -1.159129 -1.674997 25 6 0 -1.971810 -0.125997 1.576657 26 1 0 -1.441319 0.683933 2.080572 27 1 0 -3.019112 -0.078651 1.885131 28 1 0 -1.566088 -1.074271 1.933021 29 1 0 -0.449668 0.027946 -1.538948 30 1 0 -0.125707 2.165756 -0.310587 31 1 0 0.475048 1.275404 1.084203 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9815114 0.6790430 0.6324881 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 700.2460334066 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= 3.35D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/124646/Gau-30612.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000660 -0.000124 -0.000142 Ang= 0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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(RM062X) = -468.266422710 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0043 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 0.000248016 -0.000058795 0.000173985 2 6 0.000242227 0.000167841 -0.000192730 3 6 0.000038865 -0.000141792 -0.000261479 4 6 -0.000282329 -0.000124319 0.000159027 5 6 0.000262299 0.000543294 -0.000072456 6 6 -0.000071770 0.000078948 0.000324539 7 1 -0.000013647 -0.000121059 0.000049771 8 1 0.000003502 0.000032913 -0.000255726 9 1 -0.000070621 -0.000422580 -0.000003770 10 8 -0.000802632 0.000035807 -0.000609786 11 1 0.000698514 0.000057064 0.000433837 12 1 -0.000065106 -0.000112044 0.000021211 13 1 0.000265508 -0.000008307 0.000043105 14 1 0.000077188 -0.000084278 -0.000002614 15 1 0.000020393 0.000068248 -0.000017219 16 6 0.000017759 -0.000038607 0.000046945 17 6 0.000335013 -0.000030053 0.000203625 18 1 0.000087447 0.000049665 -0.000196704 19 1 -0.000006980 -0.000137702 0.000022933 20 1 -0.000121076 0.000148548 0.000172328 21 6 -0.000080648 0.000081718 -0.000261730 22 1 0.000033562 0.000064652 0.000027905 23 1 -0.000223366 0.000193211 0.000084679 24 1 -0.000079915 -0.000175994 -0.000010018 25 6 -0.000124023 -0.000100479 0.000050210 26 1 0.000006079 0.000043764 -0.000087734 27 1 -0.000130494 0.000110553 0.000067100 28 1 0.000085348 0.000032063 0.000082536 29 1 -0.000097347 -0.000152121 0.000061992 30 1 -0.000261151 -0.000004953 -0.000025428 31 1 0.000009383 0.000004795 -0.000028335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000802632 RMS 0.000199289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000807315 RMS 0.000123192 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= -2.36D-05 DEPred=-3.10D-05 R= 7.62D-01 TightC=F SS= 1.41D+00 RLast= 6.39D-02 DXNew= 5.2232D-01 1.9183D-01 Trust test= 7.62D-01 RLast= 6.39D-02 DXMaxT set to 3.11D-01 ITU= 1 1 0 Eigenvalues --- 0.00220 0.00326 0.00340 0.00367 0.00575 Eigenvalues --- 0.00598 0.00716 0.01035 0.01929 0.02006 Eigenvalues --- 0.03546 0.03746 0.03956 0.04359 0.04421 Eigenvalues --- 0.04499 0.04832 0.04907 0.04941 0.04996 Eigenvalues --- 0.05367 0.05376 0.05387 0.05539 0.05578 Eigenvalues --- 0.05588 0.05623 0.05875 0.06036 0.06355 Eigenvalues --- 0.06544 0.07670 0.08131 0.08149 0.08221 Eigenvalues --- 0.08247 0.08527 0.09149 0.12061 0.13382 Eigenvalues --- 0.14118 0.14698 0.15354 0.15443 0.15957 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16144 0.16564 0.18356 Eigenvalues --- 0.20858 0.26977 0.27933 0.28181 0.29061 Eigenvalues --- 0.29146 0.29319 0.29549 0.29569 0.29831 Eigenvalues --- 0.31370 0.33179 0.33684 0.34026 0.34045 Eigenvalues --- 0.34104 0.34202 0.34232 0.34285 0.34302 Eigenvalues --- 0.34329 0.34341 0.34367 0.34459 0.34465 Eigenvalues --- 0.34479 0.34534 0.34575 0.34917 0.35758 Eigenvalues --- 0.36886 0.56463 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-6.11216137D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80905 0.23570 -0.04475 Iteration 1 RMS(Cart)= 0.01437293 RMS(Int)= 0.00005580 Iteration 2 RMS(Cart)= 0.00008553 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90100 -0.00013 0.00027 -0.00081 -0.00054 2.90046 R2 2.89173 -0.00004 -0.00005 0.00010 0.00005 2.89178 R3 2.06079 0.00025 -0.00003 0.00030 0.00027 2.06106 R4 2.06667 0.00002 -0.00010 0.00014 0.00004 2.06672 R5 2.90011 0.00011 0.00040 -0.00054 -0.00014 2.89997 R6 2.93775 0.00037 0.00073 -0.00006 0.00067 2.93843 R7 2.08011 0.00019 0.00002 -0.00010 -0.00007 2.08004 R8 2.88972 0.00000 0.00004 0.00010 0.00014 2.88986 R9 2.06177 0.00000 -0.00013 0.00002 -0.00011 2.06166 R10 2.06670 0.00007 -0.00005 0.00013 0.00008 2.06678 R11 2.88176 0.00012 -0.00025 0.00125 0.00100 2.88276 R12 2.06963 0.00013 -0.00005 0.00006 0.00002 2.06964 R13 2.06900 0.00027 0.00001 0.00020 0.00021 2.06921 R14 2.87227 -0.00006 0.00002 0.00026 0.00027 2.87254 R15 2.07182 0.00032 -0.00012 0.00071 0.00059 2.07241 R16 2.69340 0.00010 0.00054 -0.00299 -0.00245 2.69095 R17 2.06882 0.00012 0.00001 -0.00004 -0.00003 2.06879 R18 2.06292 0.00026 -0.00001 0.00023 0.00021 2.06314 R19 1.81532 0.00081 0.00005 0.00006 0.00012 1.81544 R20 2.89976 -0.00034 0.00002 -0.00068 -0.00065 2.89911 R21 2.90001 -0.00017 0.00013 -0.00047 -0.00034 2.89967 R22 2.89586 -0.00001 0.00002 0.00012 0.00013 2.89599 R23 2.06047 0.00020 -0.00009 0.00038 0.00030 2.06076 R24 2.06679 0.00013 0.00000 0.00002 0.00002 2.06681 R25 2.06369 0.00025 0.00001 0.00017 0.00018 2.06387 R26 2.06051 0.00005 -0.00013 0.00014 0.00001 2.06052 R27 2.06372 0.00030 0.00001 0.00028 0.00029 2.06401 R28 2.06618 0.00019 0.00000 0.00010 0.00010 2.06628 R29 2.06261 0.00010 -0.00006 0.00008 0.00002 2.06263 R30 2.06512 0.00018 -0.00002 0.00013 0.00011 2.06523 R31 2.06217 0.00011 -0.00002 0.00003 0.00000 2.06217 A1 1.94865 0.00003 0.00026 -0.00037 -0.00011 1.94854 A2 1.93289 -0.00008 0.00024 -0.00122 -0.00097 1.93192 A3 1.91403 0.00004 -0.00007 0.00052 0.00045 1.91447 A4 1.89542 -0.00001 -0.00015 0.00038 0.00023 1.89565 A5 1.89627 0.00001 -0.00023 0.00042 0.00019 1.89646 A6 1.87470 0.00001 -0.00008 0.00033 0.00025 1.87495 A7 1.89705 -0.00006 -0.00024 0.00061 0.00037 1.89742 A8 1.98973 -0.00022 0.00025 -0.00134 -0.00109 1.98865 A9 1.86893 0.00002 -0.00048 -0.00011 -0.00059 1.86834 A10 1.98102 0.00039 0.00095 0.00039 0.00134 1.98236 A11 1.87311 -0.00006 -0.00039 0.00093 0.00054 1.87365 A12 1.84653 -0.00008 -0.00021 -0.00041 -0.00062 1.84591 A13 1.94707 0.00007 0.00032 -0.00062 -0.00030 1.94677 A14 1.93693 0.00002 0.00028 -0.00033 -0.00004 1.93688 A15 1.90523 -0.00001 0.00002 -0.00005 -0.00003 1.90521 A16 1.90449 -0.00009 -0.00045 0.00043 -0.00003 1.90447 A17 1.89422 -0.00001 -0.00012 0.00024 0.00012 1.89434 A18 1.87398 0.00002 -0.00008 0.00038 0.00030 1.87428 A19 1.94915 -0.00008 0.00027 -0.00069 -0.00042 1.94873 A20 1.91800 0.00002 -0.00017 0.00048 0.00031 1.91832 A21 1.92666 0.00005 0.00019 -0.00032 -0.00013 1.92653 A22 1.89275 0.00004 -0.00036 0.00081 0.00045 1.89320 A23 1.91414 -0.00003 0.00013 -0.00051 -0.00039 1.91376 A24 1.86074 -0.00001 -0.00009 0.00030 0.00021 1.86095 A25 1.92994 -0.00008 0.00035 -0.00163 -0.00128 1.92867 A26 1.91426 -0.00007 0.00031 -0.00175 -0.00145 1.91281 A27 1.94199 0.00015 -0.00048 0.00219 0.00171 1.94370 A28 1.90877 -0.00001 0.00045 -0.00212 -0.00168 1.90710 A29 1.86208 -0.00008 0.00019 0.00002 0.00020 1.86229 A30 1.90589 0.00008 -0.00083 0.00335 0.00252 1.90841 A31 1.95392 0.00007 -0.00003 0.00002 -0.00001 1.95391 A32 1.91371 -0.00001 -0.00022 0.00088 0.00067 1.91438 A33 1.92777 -0.00002 0.00021 -0.00076 -0.00056 1.92721 A34 1.88975 -0.00004 0.00016 -0.00054 -0.00038 1.88937 A35 1.90124 -0.00003 0.00000 -0.00005 -0.00005 1.90119 A36 1.87539 0.00002 -0.00012 0.00046 0.00034 1.87573 A37 1.89870 -0.00012 -0.00035 0.00181 0.00145 1.90015 A38 1.91684 -0.00017 0.00015 -0.00166 -0.00151 1.91533 A39 1.91296 0.00022 0.00086 0.00000 0.00086 1.91382 A40 1.95663 0.00013 0.00030 0.00099 0.00129 1.95793 A41 1.88033 -0.00011 -0.00083 0.00041 -0.00042 1.87991 A42 1.89778 0.00003 -0.00035 0.00000 -0.00036 1.89742 A43 1.89760 -0.00011 -0.00018 0.00026 0.00008 1.89768 A44 1.95439 -0.00012 0.00019 -0.00114 -0.00095 1.95345 A45 1.93844 -0.00004 -0.00007 0.00011 0.00004 1.93848 A46 1.92154 -0.00002 0.00006 -0.00008 -0.00002 1.92152 A47 1.88851 0.00007 0.00005 -0.00001 0.00005 1.88855 A48 1.87472 0.00008 -0.00014 0.00070 0.00055 1.87528 A49 1.88365 0.00004 -0.00010 0.00049 0.00039 1.88403 A50 1.95666 0.00003 0.00034 -0.00065 -0.00031 1.95636 A51 1.92263 -0.00006 -0.00002 -0.00026 -0.00027 1.92236 A52 1.93696 -0.00007 -0.00007 0.00003 -0.00003 1.93692 A53 1.87289 0.00001 -0.00018 0.00028 0.00010 1.87299 A54 1.88922 0.00005 0.00003 0.00039 0.00042 1.88964 A55 1.88276 0.00003 -0.00013 0.00026 0.00012 1.88288 A56 1.94902 0.00005 0.00011 -0.00003 0.00009 1.94910 A57 1.91650 -0.00005 0.00007 -0.00050 -0.00043 1.91607 A58 1.94968 0.00001 0.00002 0.00001 0.00003 1.94972 A59 1.87897 -0.00001 -0.00011 0.00017 0.00006 1.87903 A60 1.88952 0.00000 -0.00001 0.00023 0.00022 1.88974 A61 1.87736 0.00000 -0.00010 0.00014 0.00004 1.87739 D1 0.98884 -0.00007 -0.00006 -0.00044 -0.00050 0.98834 D2 -3.06555 0.00024 0.00120 -0.00044 0.00076 -3.06479 D3 -1.02953 0.00002 0.00076 -0.00177 -0.00101 -1.03054 D4 3.10334 -0.00011 0.00009 -0.00105 -0.00096 3.10238 D5 -0.95105 0.00019 0.00136 -0.00106 0.00030 -0.95075 D6 1.08497 -0.00002 0.00092 -0.00239 -0.00147 1.08350 D7 -1.11387 -0.00012 0.00010 -0.00107 -0.00097 -1.11484 D8 1.11493 0.00018 0.00137 -0.00107 0.00029 1.11522 D9 -3.13224 -0.00003 0.00093 -0.00240 -0.00147 -3.13372 D10 -0.98559 -0.00007 0.00000 -0.00065 -0.00065 -0.98623 D11 1.11213 -0.00008 0.00004 -0.00072 -0.00068 1.11145 D12 -3.10754 -0.00007 -0.00011 -0.00008 -0.00019 -3.10772 D13 -3.12172 0.00002 -0.00037 0.00086 0.00049 -3.12123 D14 -1.02400 0.00001 -0.00033 0.00079 0.00046 -1.02354 D15 1.03952 0.00003 -0.00049 0.00144 0.00095 1.04047 D16 1.12748 0.00001 -0.00007 0.00004 -0.00003 1.12745 D17 -3.05798 0.00000 -0.00004 -0.00003 -0.00006 -3.05805 D18 -0.99447 0.00001 -0.00019 0.00062 0.00043 -0.99404 D19 -0.99551 -0.00001 0.00051 -0.00043 0.00009 -0.99542 D20 -3.12333 0.00004 0.00067 -0.00031 0.00036 -3.12297 D21 1.09780 0.00002 0.00058 -0.00055 0.00003 1.09783 D22 3.05394 0.00004 -0.00035 0.00056 0.00021 3.05414 D23 0.92612 0.00009 -0.00020 0.00068 0.00048 0.92659 D24 -1.13594 0.00006 -0.00029 0.00044 0.00015 -1.13579 D25 1.02016 -0.00004 -0.00038 0.00024 -0.00014 1.02003 D26 -1.10766 0.00001 -0.00022 0.00036 0.00013 -1.10753 D27 3.11347 -0.00002 -0.00031 0.00012 -0.00019 3.11327 D28 0.95030 -0.00010 -0.00202 -0.01970 -0.02171 0.92858 D29 3.01283 -0.00020 -0.00243 -0.02019 -0.02262 2.99021 D30 -1.16148 -0.00011 -0.00187 -0.01921 -0.02107 -1.18255 D31 3.13520 -0.00004 -0.00133 -0.01966 -0.02098 3.11422 D32 -1.08545 -0.00015 -0.00174 -0.02015 -0.02189 -1.10734 D33 1.02343 -0.00005 -0.00118 -0.01916 -0.02034 1.00308 D34 -1.09868 0.00005 -0.00142 -0.01857 -0.01999 -1.11867 D35 0.96385 -0.00006 -0.00183 -0.01906 -0.02090 0.94296 D36 3.07273 0.00004 -0.00128 -0.01808 -0.01935 3.05338 D37 0.99584 0.00005 -0.00074 0.00195 0.00121 0.99705 D38 -1.10545 0.00003 -0.00035 0.00106 0.00070 -1.10474 D39 3.13022 -0.00001 -0.00026 0.00059 0.00034 3.13056 D40 -3.14091 0.00006 -0.00048 0.00142 0.00094 -3.13997 D41 1.04099 0.00004 -0.00009 0.00052 0.00043 1.04142 D42 -1.00652 0.00000 0.00001 0.00006 0.00007 -1.00646 D43 -1.10395 0.00003 -0.00089 0.00224 0.00135 -1.10260 D44 3.07795 0.00001 -0.00050 0.00134 0.00084 3.07880 D45 1.03044 -0.00003 -0.00040 0.00088 0.00048 1.03092 D46 -0.95059 -0.00002 0.00077 -0.00278 -0.00201 -0.95260 D47 -3.05706 0.00008 -0.00021 0.00204 0.00182 -3.05523 D48 1.11551 -0.00007 0.00093 -0.00242 -0.00149 1.11402 D49 1.16541 -0.00002 0.00049 -0.00207 -0.00158 1.16383 D50 -0.94105 0.00009 -0.00050 0.00275 0.00225 -0.93880 D51 -3.05167 -0.00007 0.00065 -0.00171 -0.00106 -3.05273 D52 -3.09215 -0.00002 0.00025 -0.00154 -0.00129 -3.09344 D53 1.08458 0.00009 -0.00074 0.00328 0.00254 1.08712 D54 -1.02604 -0.00006 0.00041 -0.00118 -0.00077 -1.02681 D55 0.94578 0.00007 -0.00046 0.00219 0.00173 0.94751 D56 -1.16586 0.00006 -0.00028 0.00143 0.00115 -1.16471 D57 3.08292 0.00007 -0.00023 0.00121 0.00098 3.08390 D58 3.05551 -0.00008 0.00044 -0.00240 -0.00196 3.05355 D59 0.94386 -0.00009 0.00062 -0.00315 -0.00253 0.94133 D60 -1.09054 -0.00007 0.00068 -0.00338 -0.00270 -1.09324 D61 -1.16841 -0.00003 -0.00020 0.00046 0.00026 -1.16815 D62 3.00313 -0.00004 -0.00002 -0.00029 -0.00031 3.00282 D63 0.96873 -0.00003 0.00003 -0.00052 -0.00048 0.96824 D64 1.00655 -0.00006 0.00167 -0.01219 -0.01052 0.99603 D65 3.11305 -0.00011 0.00195 -0.01290 -0.01095 3.10210 D66 -1.10897 -0.00012 0.00214 -0.01364 -0.01150 -1.12047 D67 -1.23081 0.00002 -0.00018 -0.00183 -0.00201 -1.23282 D68 0.88268 0.00000 -0.00003 -0.00254 -0.00258 0.88010 D69 2.96798 0.00000 -0.00016 -0.00192 -0.00208 2.96591 D70 2.96974 -0.00008 -0.00081 -0.00113 -0.00193 2.96781 D71 -1.19995 -0.00010 -0.00066 -0.00184 -0.00250 -1.20245 D72 0.88536 -0.00009 -0.00079 -0.00122 -0.00200 0.88335 D73 0.91604 0.00009 0.00005 -0.00166 -0.00161 0.91443 D74 3.02952 0.00007 0.00020 -0.00238 -0.00217 3.02735 D75 -1.16835 0.00008 0.00007 -0.00175 -0.00168 -1.17003 D76 1.15876 0.00015 0.00356 -0.00248 0.00107 1.15983 D77 -3.04014 0.00015 0.00354 -0.00272 0.00082 -3.03932 D78 -0.95618 0.00012 0.00333 -0.00255 0.00077 -0.95540 D79 -3.03933 0.00001 0.00373 -0.00424 -0.00051 -3.03984 D80 -0.95504 0.00001 0.00372 -0.00448 -0.00077 -0.95581 D81 1.12892 -0.00003 0.00350 -0.00431 -0.00081 1.12811 D82 -0.98550 -0.00007 0.00276 -0.00388 -0.00112 -0.98662 D83 1.09879 -0.00007 0.00274 -0.00412 -0.00138 1.09741 D84 -3.10044 -0.00011 0.00253 -0.00395 -0.00142 -3.10186 D85 1.00491 -0.00012 0.00115 -0.00768 -0.00653 0.99838 D86 3.08782 -0.00014 0.00113 -0.00781 -0.00668 3.08114 D87 -1.11405 -0.00016 0.00106 -0.00796 -0.00690 -1.12095 D88 -1.11783 -0.00001 0.00101 -0.00623 -0.00521 -1.12305 D89 0.96508 -0.00003 0.00100 -0.00636 -0.00537 0.95971 D90 3.04640 -0.00005 0.00092 -0.00651 -0.00558 3.04081 D91 3.12264 0.00016 0.00230 -0.00686 -0.00456 3.11808 D92 -1.07764 0.00015 0.00228 -0.00699 -0.00471 -1.08235 D93 1.00368 0.00012 0.00221 -0.00714 -0.00493 0.99875 Item Value Threshold Converged? Maximum Force 0.000807 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.058005 0.001800 NO RMS Displacement 0.014379 0.001200 NO Predicted change in Energy=-1.284636D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018819 -0.026379 0.007179 2 6 0 0.000067 -0.008712 1.541821 3 6 0 1.459466 0.004273 2.016146 4 6 0 2.238935 -1.191473 1.467306 5 6 0 2.199389 -1.237523 -0.056976 6 6 0 0.762736 -1.216694 -0.553209 7 1 0 0.280863 -2.151017 -0.247711 8 1 0 0.765357 -1.190855 -1.644664 9 1 0 2.691057 -2.151952 -0.410206 10 8 0 2.845769 -0.104037 -0.627190 11 1 0 3.749865 -0.066904 -0.304465 12 1 0 1.813041 -2.123520 1.853804 13 1 0 3.279073 -1.157451 1.807803 14 1 0 1.516075 -0.001928 3.105641 15 1 0 1.941573 0.922558 1.669031 16 6 0 -0.868418 1.117431 2.170627 17 6 0 -2.294201 1.047105 1.608679 18 1 0 -2.335236 1.353362 0.562862 19 1 0 -2.696813 0.032978 1.683818 20 1 0 -2.952405 1.713018 2.170927 21 6 0 -0.954732 0.915496 3.689268 22 1 0 0.010767 1.053453 4.176821 23 1 0 -1.645976 1.639481 4.126290 24 1 0 -1.320665 -0.086175 3.930797 25 6 0 -0.298051 2.512132 1.891305 26 1 0 -0.193662 2.698026 0.820835 27 1 0 -0.968849 3.273984 2.296253 28 1 0 0.677994 2.650273 2.359371 29 1 0 -0.446928 -0.955672 1.880968 30 1 0 -1.042798 -0.075944 -0.365063 31 1 0 0.425225 0.896099 -0.377467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534859 0.000000 3 C 2.494437 1.534601 0.000000 4 C 2.930335 2.533180 1.529250 0.000000 5 C 2.528128 2.983813 2.527326 1.525490 0.000000 6 C 1.530265 2.535751 2.928785 2.502455 1.520084 7 H 2.160756 2.805484 3.340574 2.774177 2.133447 8 H 2.167838 3.483793 3.913010 3.443224 2.139949 9 H 3.469250 3.955416 3.471787 2.156846 1.096672 10 O 2.935016 3.579345 2.986770 2.436735 1.423988 11 H 3.781764 4.180088 3.261323 2.585873 1.958462 12 H 3.341217 2.802966 2.163070 1.095207 2.141340 13 H 3.923985 3.484570 2.168866 1.094981 2.156277 14 H 3.457884 2.178040 1.090982 2.149810 3.463489 15 H 2.739593 2.157056 1.093692 2.144351 2.776962 16 C 2.590488 1.554948 2.584963 3.934633 4.463122 17 C 2.982370 2.526437 3.917084 5.057720 5.309075 18 H 2.752864 2.875282 4.281570 5.311990 5.259250 19 H 3.160110 2.700938 4.169643 5.089967 5.349517 20 H 4.038964 3.475229 4.733748 5.990088 6.341153 21 C 3.914184 2.525338 3.075389 4.424470 5.349608 22 H 4.307299 2.841044 2.805000 4.164840 5.288068 23 H 4.731786 3.479293 4.095166 5.493362 6.368963 24 H 4.134387 2.730850 3.376862 4.467798 5.442308 25 C 3.173632 2.562356 3.064932 4.509186 4.908453 26 H 2.848682 2.807807 3.379039 4.632888 4.688900 27 H 4.127325 3.504862 4.082424 5.560335 5.994090 28 H 3.630816 2.863245 2.780254 4.241618 4.823725 29 H 2.134934 1.100708 2.138717 2.727742 3.292121 30 H 1.090667 2.174464 3.455129 3.920682 3.457739 31 H 1.093661 2.164048 2.755792 3.324257 2.793334 6 7 8 9 10 6 C 0.000000 7 H 1.094755 0.000000 8 H 1.091765 1.762987 0.000000 9 H 2.147925 2.415666 2.481112 0.000000 10 O 2.362733 3.303464 2.558230 2.065181 0.000000 11 H 3.210426 4.047311 3.459290 2.340872 0.960687 12 H 2.778342 2.600902 3.769189 2.428469 3.361572 13 H 3.451064 3.768498 4.270763 2.500872 2.688238 14 H 3.928149 4.170049 4.954041 4.285366 3.963904 15 H 3.302182 3.984812 4.102508 3.786498 2.672845 16 C 3.940569 4.225158 4.749090 5.478999 4.807801 17 C 4.375318 4.506121 4.995358 6.258008 5.722196 18 H 4.177108 4.447660 4.578197 6.204653 5.512082 19 H 4.305165 4.167397 4.956126 6.179644 6.006642 20 H 5.459523 5.588792 6.067369 7.310875 6.689542 21 C 5.049211 5.141012 5.987174 6.285435 5.840810 22 H 5.300208 5.469741 6.284585 6.204788 5.696977 23 H 5.988099 6.100202 6.865074 7.332436 6.768397 24 H 5.071976 4.928326 6.054550 6.261442 6.175333 25 C 4.583128 5.162896 5.229343 5.998783 4.803203 26 H 4.257666 4.988004 4.703381 5.775755 4.380237 27 H 5.593211 6.120798 6.202667 7.082416 5.874424 28 H 4.841873 5.477863 5.549252 5.897825 4.604891 29 H 2.730683 2.547509 3.735643 4.065405 4.225872 30 H 2.143982 2.464098 2.479885 4.272414 3.897493 31 H 2.146787 3.053292 2.465128 3.798116 2.630907 11 12 13 14 15 11 H 0.000000 12 H 3.555148 0.000000 13 H 2.423348 1.756318 0.000000 14 H 4.077114 2.481217 2.475435 0.000000 15 H 2.853706 3.054382 2.476813 1.760560 0.000000 16 C 5.371896 4.218337 4.744303 2.795179 2.861053 17 C 6.436759 5.194457 5.996757 4.226058 4.238034 18 H 6.308555 5.564481 6.274913 4.809900 4.438502 19 H 6.747066 5.001816 6.094564 4.446485 4.722944 20 H 7.363159 6.126097 6.870427 4.876684 4.982745 21 C 6.248859 4.501679 5.075640 2.699476 3.531287 22 H 5.942893 4.328713 4.602409 2.127724 3.167674 23 H 7.187380 5.593672 6.119993 3.706011 4.407109 24 H 6.606670 4.276072 5.178062 2.955516 4.095769 25 C 5.278111 5.093857 5.125293 3.329588 2.755370 26 H 4.945962 5.323644 5.281922 3.928523 2.903610 27 H 6.339679 6.088326 6.158006 4.190651 3.793833 28 H 4.890344 4.932851 4.644201 2.879838 2.249044 29 H 4.814467 2.544026 3.732178 2.502566 3.045916 30 H 4.793054 4.155930 4.956771 4.312667 3.747134 31 H 3.462071 4.002837 4.139677 3.758782 2.547187 16 17 18 19 20 16 C 0.000000 17 C 1.534140 0.000000 18 H 2.189093 1.090509 0.000000 19 H 2.180837 1.093708 1.769377 0.000000 20 H 2.167423 1.092151 1.759580 1.767805 0.000000 21 C 1.534438 2.477973 3.445568 2.799199 2.632888 22 H 2.191318 3.450836 4.319071 3.819348 3.638547 23 H 2.168352 2.666358 3.640736 3.106570 2.352787 24 H 2.179770 2.761219 3.800607 2.637593 2.999469 25 C 1.532491 2.492146 2.693999 3.455910 2.786102 26 H 2.185295 2.785408 2.541851 3.756725 3.225469 27 H 2.162542 2.681101 2.925824 3.723581 2.527215 28 H 2.185547 3.459426 3.740184 4.323879 3.754165 29 H 2.135255 2.738188 3.261096 2.465417 3.671974 30 H 2.807896 2.592857 2.138775 2.635441 3.643931 31 H 2.866231 3.370883 2.951856 3.839400 4.309298 21 22 23 24 25 21 C 0.000000 22 H 1.090379 0.000000 23 H 1.092228 1.758061 0.000000 24 H 1.093429 1.769742 1.766899 0.000000 25 C 2.492618 2.728863 2.752013 3.457812 0.000000 26 H 3.461871 3.742867 3.762415 4.323630 1.091495 27 H 2.739189 3.070332 2.545414 3.753155 1.092873 28 H 2.728345 2.509611 3.089424 3.735259 1.091253 29 H 2.651242 3.084965 3.635107 2.391912 3.471013 30 H 4.174723 4.797317 4.845489 4.304850 3.513401 31 H 4.294530 4.575814 5.012615 4.751224 2.877849 26 27 28 29 30 26 H 0.000000 27 H 1.763378 0.000000 28 H 1.768944 1.762127 0.000000 29 H 3.812811 4.281921 3.807513 0.000000 30 H 3.134054 4.279029 4.220892 2.484680 0.000000 31 H 2.250752 3.840124 3.260568 3.047988 1.760713 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 0.389962 1.253424 -0.005888 2 6 0 -0.398263 0.009726 -0.439142 3 6 0 0.395371 -1.240806 -0.037505 4 6 0 1.798093 -1.235264 -0.646558 5 6 0 2.579481 0.013120 -0.248955 6 6 0 1.797600 1.266861 -0.605958 7 1 0 1.732834 1.331567 -1.696879 8 1 0 2.351678 2.140889 -0.258076 9 1 0 3.543049 0.026189 -0.772459 10 8 0 2.805494 0.058047 1.156264 11 1 0 3.268573 -0.740555 1.422182 12 1 0 1.730462 -1.268991 -1.739154 13 1 0 2.350853 -2.129103 -0.339163 14 1 0 -0.124493 -2.149027 -0.345915 15 1 0 0.489345 -1.271847 1.051701 16 6 0 -1.873423 -0.005276 0.052327 17 6 0 -2.570789 1.296978 -0.361681 18 1 0 -2.203091 2.153506 0.204329 19 1 0 -2.422270 1.501352 -1.425810 20 1 0 -3.645110 1.221410 -0.180246 21 6 0 -2.625702 -1.168078 -0.608330 22 1 0 -2.251167 -2.138053 -0.280005 23 1 0 -3.686172 -1.124853 -0.350461 24 1 0 -2.542791 -1.119438 -1.697526 25 6 0 -1.974754 -0.154994 1.574117 26 1 0 -1.433728 0.637640 2.094101 27 1 0 -3.021762 -0.099129 1.882381 28 1 0 -1.582679 -1.115614 1.912229 29 1 0 -0.449527 0.026950 -1.538521 30 1 0 -0.127524 2.163503 -0.311698 31 1 0 0.474119 1.275086 1.084315 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9816313 0.6789453 0.6324691 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 700.2549682009 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= 3.35D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/124646/Gau-30612.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004264 0.000128 0.000592 Ang= -0.49 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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(RM062X) = -468.266433822 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0043 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 0.000166633 -0.000227010 0.000057687 2 6 0.000129818 0.000350857 -0.000128036 3 6 -0.000105928 -0.000140002 -0.000244110 4 6 -0.000089051 0.000122008 -0.000005653 5 6 -0.000300767 -0.000343835 0.000378649 6 6 -0.000000035 0.000269719 0.000170714 7 1 -0.000071593 -0.000081255 0.000039134 8 1 0.000001124 -0.000025434 -0.000203087 9 1 0.000091048 -0.000143717 -0.000059478 10 8 -0.000429513 0.000436026 -0.000707195 11 1 0.000632715 -0.000035299 0.000400615 12 1 -0.000041194 -0.000083380 -0.000042689 13 1 0.000213763 -0.000026984 0.000060180 14 1 0.000035324 0.000077287 0.000208989 15 1 -0.000014173 0.000041151 -0.000002491 16 6 -0.000010043 -0.000157422 -0.000042482 17 6 0.000069623 0.000175234 0.000140301 18 1 -0.000049733 0.000059137 -0.000046575 19 1 -0.000026491 -0.000122734 0.000017869 20 1 -0.000109357 0.000094082 0.000132156 21 6 0.000062307 0.000039639 -0.000227056 22 1 0.000128485 -0.000041796 0.000043735 23 1 -0.000098303 0.000141383 0.000093638 24 1 -0.000086486 -0.000095674 0.000003510 25 6 -0.000082552 -0.000191814 0.000114827 26 1 0.000057750 -0.000001979 -0.000145087 27 1 -0.000093212 0.000084223 0.000027014 28 1 0.000084605 0.000019354 0.000056861 29 1 -0.000076549 -0.000187298 0.000039417 30 1 0.000030463 -0.000099581 -0.000091179 31 1 -0.000018678 0.000095113 -0.000040179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000707195 RMS 0.000176639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000730554 RMS 0.000106370 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= -1.11D-05 DEPred=-1.28D-05 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 6.91D-02 DXNew= 5.2232D-01 2.0742D-01 Trust test= 8.65D-01 RLast= 6.91D-02 DXMaxT set to 3.11D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00152 0.00327 0.00341 0.00400 0.00572 Eigenvalues --- 0.00603 0.00714 0.00936 0.01936 0.02007 Eigenvalues --- 0.03529 0.03790 0.03959 0.04309 0.04434 Eigenvalues --- 0.04721 0.04839 0.04926 0.04967 0.05228 Eigenvalues --- 0.05375 0.05385 0.05458 0.05545 0.05581 Eigenvalues --- 0.05603 0.05627 0.05824 0.06118 0.06374 Eigenvalues --- 0.06556 0.07707 0.08139 0.08182 0.08226 Eigenvalues --- 0.08251 0.08641 0.09502 0.12171 0.13385 Eigenvalues --- 0.14569 0.14981 0.15312 0.15954 0.15973 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16084 0.16351 0.16773 0.20857 Eigenvalues --- 0.20982 0.27202 0.28144 0.28367 0.29107 Eigenvalues --- 0.29291 0.29451 0.29534 0.29609 0.29983 Eigenvalues --- 0.31237 0.33357 0.33754 0.34032 0.34045 Eigenvalues --- 0.34106 0.34210 0.34234 0.34285 0.34304 Eigenvalues --- 0.34335 0.34342 0.34368 0.34445 0.34470 Eigenvalues --- 0.34523 0.34570 0.34651 0.35176 0.35539 Eigenvalues --- 0.38999 0.56910 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-3.81069745D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91029 0.12851 -0.04405 0.00525 Iteration 1 RMS(Cart)= 0.00623902 RMS(Int)= 0.00002138 Iteration 2 RMS(Cart)= 0.00002413 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90046 0.00011 0.00001 0.00005 0.00006 2.90052 R2 2.89178 -0.00009 0.00001 0.00003 0.00004 2.89182 R3 2.06106 0.00001 -0.00003 0.00005 0.00002 2.06108 R4 2.06672 0.00009 0.00001 0.00018 0.00019 2.06691 R5 2.89997 -0.00002 -0.00006 -0.00015 -0.00020 2.89977 R6 2.93843 0.00015 -0.00017 0.00108 0.00090 2.93933 R7 2.08004 0.00020 -0.00001 0.00027 0.00025 2.08029 R8 2.88986 0.00001 -0.00002 -0.00001 -0.00003 2.88983 R9 2.06166 0.00021 0.00002 0.00032 0.00034 2.06200 R10 2.06678 0.00003 0.00000 0.00006 0.00006 2.06684 R11 2.88276 -0.00006 -0.00004 0.00056 0.00052 2.88328 R12 2.06964 0.00007 0.00000 0.00005 0.00005 2.06969 R13 2.06921 0.00022 -0.00003 0.00051 0.00048 2.06969 R14 2.87254 0.00003 -0.00002 0.00044 0.00042 2.87297 R15 2.07241 0.00018 -0.00004 0.00067 0.00063 2.07304 R16 2.69095 0.00054 0.00006 -0.00114 -0.00108 2.68987 R17 2.06879 0.00011 -0.00001 0.00013 0.00013 2.06891 R18 2.06314 0.00020 -0.00003 0.00046 0.00043 2.06356 R19 1.81544 0.00073 -0.00005 0.00079 0.00074 1.81617 R20 2.89911 0.00002 0.00006 -0.00024 -0.00018 2.89892 R21 2.89967 -0.00009 0.00002 -0.00037 -0.00035 2.89932 R22 2.89599 -0.00011 -0.00001 -0.00015 -0.00016 2.89583 R23 2.06076 0.00006 -0.00002 0.00023 0.00021 2.06097 R24 2.06681 0.00013 -0.00001 0.00020 0.00019 2.06700 R25 2.06387 0.00019 -0.00003 0.00041 0.00038 2.06425 R26 2.06052 0.00013 0.00001 0.00020 0.00022 2.06073 R27 2.06401 0.00019 -0.00004 0.00049 0.00045 2.06446 R28 2.06628 0.00012 -0.00002 0.00022 0.00020 2.06648 R29 2.06263 0.00015 0.00000 0.00026 0.00026 2.06289 R30 2.06523 0.00013 -0.00002 0.00024 0.00023 2.06546 R31 2.06217 0.00010 -0.00001 0.00013 0.00012 2.06229 A1 1.94854 0.00003 -0.00003 0.00017 0.00014 1.94868 A2 1.93192 0.00005 0.00004 -0.00019 -0.00015 1.93177 A3 1.91447 0.00000 -0.00003 0.00047 0.00044 1.91491 A4 1.89565 -0.00007 0.00001 -0.00102 -0.00102 1.89463 A5 1.89646 -0.00001 0.00002 0.00048 0.00049 1.89695 A6 1.87495 0.00000 -0.00001 0.00010 0.00009 1.87504 A7 1.89742 -0.00006 0.00002 -0.00014 -0.00012 1.89730 A8 1.98865 0.00035 0.00005 0.00156 0.00161 1.99026 A9 1.86834 -0.00008 0.00014 -0.00052 -0.00038 1.86796 A10 1.98236 -0.00024 -0.00031 -0.00071 -0.00102 1.98134 A11 1.87365 0.00006 0.00003 0.00010 0.00013 1.87378 A12 1.84591 -0.00002 0.00010 -0.00038 -0.00028 1.84563 A13 1.94677 0.00003 -0.00002 0.00023 0.00020 1.94698 A14 1.93688 -0.00001 -0.00005 0.00005 0.00000 1.93688 A15 1.90521 -0.00003 -0.00001 -0.00043 -0.00043 1.90477 A16 1.90447 -0.00003 0.00009 0.00036 0.00045 1.90492 A17 1.89434 0.00005 0.00000 -0.00002 -0.00003 1.89431 A18 1.87428 -0.00002 -0.00001 -0.00021 -0.00022 1.87406 A19 1.94873 0.00003 -0.00001 -0.00057 -0.00059 1.94815 A20 1.91832 0.00000 0.00001 0.00037 0.00038 1.91869 A21 1.92653 0.00003 -0.00003 0.00031 0.00028 1.92681 A22 1.89320 -0.00005 0.00003 -0.00016 -0.00013 1.89308 A23 1.91376 -0.00002 0.00001 -0.00013 -0.00012 1.91364 A24 1.86095 0.00001 0.00000 0.00021 0.00021 1.86115 A25 1.92867 -0.00001 0.00005 -0.00072 -0.00068 1.92799 A26 1.91281 -0.00002 0.00007 -0.00115 -0.00108 1.91173 A27 1.94370 0.00002 -0.00007 0.00113 0.00106 1.94476 A28 1.90710 0.00004 0.00006 -0.00090 -0.00084 1.90626 A29 1.86229 -0.00001 -0.00003 0.00051 0.00048 1.86277 A30 1.90841 -0.00002 -0.00008 0.00117 0.00109 1.90950 A31 1.95391 0.00001 0.00001 0.00087 0.00088 1.95479 A32 1.91438 -0.00004 -0.00002 -0.00020 -0.00022 1.91416 A33 1.92721 0.00003 0.00001 -0.00015 -0.00015 1.92706 A34 1.88937 0.00003 0.00001 -0.00056 -0.00056 1.88882 A35 1.90119 -0.00003 0.00000 0.00002 0.00002 1.90121 A36 1.87573 0.00000 -0.00001 -0.00001 -0.00002 1.87571 A37 1.90015 -0.00026 -0.00001 0.00016 0.00015 1.90030 A38 1.91533 0.00028 0.00011 0.00175 0.00186 1.91719 A39 1.91382 -0.00008 -0.00024 -0.00030 -0.00054 1.91328 A40 1.95793 -0.00010 -0.00018 0.00038 0.00020 1.95812 A41 1.87991 -0.00013 0.00020 -0.00110 -0.00090 1.87901 A42 1.89742 -0.00006 0.00010 -0.00026 -0.00016 1.89726 A43 1.89768 0.00009 0.00002 -0.00055 -0.00053 1.89715 A44 1.95345 0.00008 0.00005 -0.00012 -0.00008 1.95337 A45 1.93848 -0.00004 0.00001 -0.00012 -0.00011 1.93838 A46 1.92152 -0.00003 -0.00001 -0.00023 -0.00024 1.92128 A47 1.88855 0.00000 -0.00002 0.00017 0.00015 1.88871 A48 1.87528 -0.00002 -0.00003 0.00023 0.00021 1.87548 A49 1.88403 0.00001 -0.00002 0.00010 0.00009 1.88412 A50 1.95636 0.00000 -0.00004 -0.00023 -0.00027 1.95609 A51 1.92236 0.00003 0.00003 0.00005 0.00008 1.92244 A52 1.93692 -0.00004 0.00002 -0.00022 -0.00020 1.93673 A53 1.87299 0.00000 0.00002 0.00015 0.00017 1.87316 A54 1.88964 0.00001 -0.00004 0.00025 0.00021 1.88985 A55 1.88288 0.00000 0.00001 0.00001 0.00003 1.88291 A56 1.94910 -0.00002 -0.00003 -0.00008 -0.00011 1.94900 A57 1.91607 0.00000 0.00003 -0.00023 -0.00021 1.91586 A58 1.94972 0.00000 -0.00001 0.00002 0.00001 1.94973 A59 1.87903 0.00002 0.00002 0.00016 0.00018 1.87921 A60 1.88974 0.00000 -0.00002 0.00004 0.00003 1.88976 A61 1.87739 0.00001 0.00002 0.00010 0.00012 1.87751 D1 0.98834 0.00000 0.00002 -0.00124 -0.00122 0.98712 D2 -3.06479 -0.00011 -0.00034 -0.00109 -0.00143 -3.06622 D3 -1.03054 0.00001 -0.00010 -0.00102 -0.00112 -1.03166 D4 3.10238 -0.00003 0.00004 -0.00256 -0.00252 3.09986 D5 -0.95075 -0.00015 -0.00032 -0.00242 -0.00274 -0.95348 D6 1.08350 -0.00003 -0.00008 -0.00234 -0.00242 1.08108 D7 -1.11484 0.00000 0.00004 -0.00227 -0.00223 -1.11707 D8 1.11522 -0.00011 -0.00032 -0.00212 -0.00244 1.11278 D9 -3.13372 0.00000 -0.00008 -0.00205 -0.00213 -3.13584 D10 -0.98623 -0.00002 0.00008 0.00113 0.00120 -0.98503 D11 1.11145 0.00000 0.00008 0.00085 0.00093 1.11238 D12 -3.10772 -0.00001 0.00006 0.00062 0.00068 -3.10705 D13 -3.12123 -0.00005 0.00004 0.00196 0.00200 -3.11923 D14 -1.02354 -0.00003 0.00004 0.00168 0.00172 -1.02182 D15 1.04047 -0.00004 0.00002 0.00145 0.00147 1.04194 D16 1.12745 -0.00001 0.00003 0.00214 0.00217 1.12962 D17 -3.05805 0.00001 0.00004 0.00186 0.00190 -3.05615 D18 -0.99404 0.00001 0.00002 0.00163 0.00165 -0.99239 D19 -0.99542 0.00004 -0.00008 -0.00061 -0.00068 -0.99611 D20 -3.12297 0.00006 -0.00014 -0.00127 -0.00141 -3.12438 D21 1.09783 0.00010 -0.00010 -0.00077 -0.00087 1.09696 D22 3.05414 -0.00018 0.00008 -0.00204 -0.00195 3.05219 D23 0.92659 -0.00017 0.00002 -0.00270 -0.00268 0.92391 D24 -1.13579 -0.00012 0.00006 -0.00220 -0.00214 -1.13793 D25 1.02003 -0.00005 0.00011 -0.00123 -0.00112 1.01891 D26 -1.10753 -0.00004 0.00005 -0.00189 -0.00185 -1.10937 D27 3.11327 0.00001 0.00009 -0.00140 -0.00131 3.11197 D28 0.92858 0.00007 0.00228 -0.00885 -0.00657 0.92201 D29 2.99021 0.00002 0.00245 -0.00932 -0.00687 2.98334 D30 -1.18255 0.00002 0.00220 -0.00998 -0.00778 -1.19034 D31 3.11422 0.00007 0.00209 -0.00832 -0.00623 3.10799 D32 -1.10734 0.00002 0.00226 -0.00879 -0.00653 -1.11387 D33 1.00308 0.00002 0.00200 -0.00945 -0.00744 0.99564 D34 -1.11867 -0.00001 0.00202 -0.00882 -0.00680 -1.12547 D35 0.94296 -0.00006 0.00219 -0.00929 -0.00711 0.93585 D36 3.05338 -0.00006 0.00193 -0.00995 -0.00802 3.04536 D37 0.99705 -0.00001 0.00003 0.00173 0.00176 0.99881 D38 -1.10474 0.00004 0.00000 0.00205 0.00205 -1.10270 D39 3.13056 0.00002 0.00001 0.00139 0.00140 3.13196 D40 -3.13997 -0.00001 0.00002 0.00220 0.00221 -3.13776 D41 1.04142 0.00004 -0.00002 0.00252 0.00250 1.04393 D42 -1.00646 0.00001 0.00000 0.00186 0.00185 -1.00460 D43 -1.10260 -0.00002 0.00005 0.00213 0.00218 -1.10041 D44 3.07880 0.00003 0.00002 0.00245 0.00247 3.08127 D45 1.03092 0.00000 0.00004 0.00179 0.00182 1.03274 D46 -0.95260 0.00005 0.00002 -0.00074 -0.00071 -0.95332 D47 -3.05523 0.00002 -0.00013 0.00158 0.00145 -3.05378 D48 1.11402 0.00005 -0.00003 0.00016 0.00012 1.11415 D49 1.16383 0.00003 0.00004 -0.00074 -0.00070 1.16313 D50 -0.93880 0.00000 -0.00011 0.00158 0.00147 -0.93734 D51 -3.05273 0.00003 -0.00001 0.00015 0.00014 -3.05260 D52 -3.09344 0.00000 0.00006 -0.00065 -0.00059 -3.09402 D53 1.08712 -0.00003 -0.00009 0.00167 0.00158 1.08869 D54 -1.02681 0.00000 0.00001 0.00024 0.00025 -1.02656 D55 0.94751 -0.00002 -0.00006 -0.00023 -0.00030 0.94721 D56 -1.16471 0.00000 -0.00005 -0.00015 -0.00020 -1.16492 D57 3.08390 0.00001 -0.00005 0.00016 0.00011 3.08402 D58 3.05355 -0.00002 0.00009 -0.00269 -0.00260 3.05095 D59 0.94133 0.00000 0.00010 -0.00261 -0.00251 0.93882 D60 -1.09324 0.00001 0.00011 -0.00230 -0.00219 -1.09543 D61 -1.16815 -0.00003 0.00001 -0.00150 -0.00149 -1.16964 D62 3.00282 -0.00001 0.00002 -0.00142 -0.00140 3.00142 D63 0.96824 -0.00001 0.00003 -0.00111 -0.00108 0.96717 D64 0.99603 -0.00007 0.00055 -0.01150 -0.01095 0.98509 D65 3.10210 -0.00007 0.00054 -0.01140 -0.01085 3.09124 D66 -1.12047 -0.00004 0.00056 -0.01156 -0.01101 -1.13147 D67 -1.23282 -0.00004 0.00015 -0.00710 -0.00695 -1.23977 D68 0.88010 -0.00001 0.00017 -0.00705 -0.00688 0.87322 D69 2.96591 -0.00005 0.00016 -0.00716 -0.00700 2.95891 D70 2.96781 -0.00002 0.00026 -0.00709 -0.00683 2.96098 D71 -1.20245 0.00001 0.00028 -0.00704 -0.00676 -1.20922 D72 0.88335 -0.00002 0.00026 -0.00715 -0.00688 0.87647 D73 0.91443 -0.00002 0.00007 -0.00569 -0.00562 0.90881 D74 3.02735 0.00001 0.00009 -0.00564 -0.00555 3.02180 D75 -1.17003 -0.00003 0.00007 -0.00575 -0.00567 -1.17570 D76 1.15983 -0.00015 -0.00076 -0.00782 -0.00858 1.15126 D77 -3.03932 -0.00013 -0.00074 -0.00774 -0.00848 -3.04780 D78 -0.95540 -0.00014 -0.00069 -0.00783 -0.00852 -0.96392 D79 -3.03984 0.00006 -0.00064 -0.00653 -0.00717 -3.04700 D80 -0.95581 0.00008 -0.00062 -0.00645 -0.00707 -0.96288 D81 1.12811 0.00007 -0.00057 -0.00654 -0.00711 1.12100 D82 -0.98662 -0.00003 -0.00040 -0.00774 -0.00814 -0.99476 D83 1.09741 -0.00001 -0.00038 -0.00766 -0.00805 1.08936 D84 -3.10186 -0.00002 -0.00033 -0.00775 -0.00808 -3.10994 D85 0.99838 0.00009 0.00032 -0.00774 -0.00741 0.99097 D86 3.08114 0.00010 0.00034 -0.00773 -0.00739 3.07374 D87 -1.12095 0.00011 0.00037 -0.00775 -0.00737 -1.12832 D88 -1.12305 -0.00016 0.00023 -0.01000 -0.00977 -1.13282 D89 0.95971 -0.00015 0.00025 -0.01000 -0.00975 0.94996 D90 3.04081 -0.00014 0.00028 -0.01002 -0.00974 3.03108 D91 3.11808 -0.00001 -0.00008 -0.00825 -0.00832 3.10976 D92 -1.08235 -0.00001 -0.00006 -0.00824 -0.00830 -1.09065 D93 0.99875 0.00000 -0.00003 -0.00826 -0.00828 0.99047 Item Value Threshold Converged? Maximum Force 0.000731 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.027234 0.001800 NO RMS Displacement 0.006240 0.001200 NO Predicted change in Energy=-5.963444D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021342 -0.031258 0.006512 2 6 0 0.000322 -0.008799 1.541083 3 6 0 1.460514 0.008252 2.012483 4 6 0 2.241048 -1.188207 1.466765 5 6 0 2.200351 -1.237997 -0.057645 6 6 0 0.762717 -1.220897 -0.551866 7 1 0 0.283507 -2.155668 -0.243326 8 1 0 0.763653 -1.197769 -1.643611 9 1 0 2.691794 -2.154063 -0.407970 10 8 0 2.844624 -0.106254 -0.632258 11 1 0 3.746477 -0.061432 -0.303132 12 1 0 1.816450 -2.119849 1.855729 13 1 0 3.281695 -1.152103 1.806310 14 1 0 1.519248 0.006966 3.102063 15 1 0 1.940162 0.926053 1.660613 16 6 0 -0.868391 1.117507 2.170468 17 6 0 -2.293812 1.052053 1.607277 18 1 0 -2.334283 1.367526 0.564064 19 1 0 -2.696369 0.037170 1.673432 20 1 0 -2.952251 1.713125 2.175325 21 6 0 -0.957744 0.911996 3.688266 22 1 0 0.008910 1.039262 4.176691 23 1 0 -1.642487 1.641405 4.127091 24 1 0 -1.333508 -0.086955 3.926414 25 6 0 -0.295265 2.512030 1.896425 26 1 0 -0.180647 2.697669 0.826817 27 1 0 -0.970033 3.273933 2.294955 28 1 0 0.676347 2.650144 2.373783 29 1 0 -0.444371 -0.955777 1.883624 30 1 0 -1.045854 -0.086372 -0.363504 31 1 0 0.418241 0.891741 -0.382277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534889 0.000000 3 C 2.494269 1.534493 0.000000 4 C 2.930747 2.533255 1.529234 0.000000 5 C 2.529082 2.984458 2.527039 1.525766 0.000000 6 C 1.530286 2.535915 2.928074 2.502279 1.520309 7 H 2.160664 2.805950 3.340145 2.773510 2.133280 8 H 2.167919 3.484050 3.912432 3.443432 2.140328 9 H 3.469756 3.955375 3.471347 2.156543 1.097005 10 O 2.937246 3.580917 2.987228 2.437380 1.423415 11 H 3.780642 4.175833 3.254622 2.582340 1.958336 12 H 3.340554 2.802473 2.163348 1.095231 2.141505 13 H 3.925000 3.484953 2.169247 1.095235 2.156620 14 H 3.457936 2.178083 1.091163 2.150264 3.463754 15 H 2.738612 2.156668 1.093725 2.144343 2.775469 16 C 2.592269 1.555427 2.584415 3.934479 4.464310 17 C 2.983308 2.528406 3.917738 5.059986 5.311665 18 H 2.759920 2.880836 4.283226 5.317922 5.266705 19 H 3.152629 2.700328 4.170787 5.091399 5.347948 20 H 4.041887 3.476345 4.733456 5.990838 6.343862 21 C 3.914318 2.525103 3.077819 4.424725 5.350503 22 H 4.305499 2.836359 2.802486 4.157855 5.283741 23 H 4.733400 3.479860 4.094797 5.492347 6.369487 24 H 4.134067 2.734047 3.388031 4.476615 5.448466 25 C 3.180427 2.562854 3.060250 4.506578 4.910111 26 H 2.854000 2.804977 3.366329 4.623221 4.684110 27 H 4.130529 3.505173 4.080689 5.559464 5.995296 28 H 3.644264 2.867121 2.779397 4.243102 4.832398 29 H 2.134769 1.100842 2.138818 2.727503 3.292830 30 H 1.090676 2.174386 3.454873 3.920160 3.457982 31 H 1.093763 2.164474 2.757129 3.326825 2.795905 6 7 8 9 10 6 C 0.000000 7 H 1.094822 0.000000 8 H 1.091990 1.763209 0.000000 9 H 2.147753 2.413909 2.481740 0.000000 10 O 2.362886 3.303133 2.558257 2.065716 0.000000 11 H 3.210772 4.047414 3.461991 2.345731 0.961078 12 H 2.777586 2.599468 3.768819 2.427289 3.361812 13 H 3.451228 3.767928 4.271367 2.500988 2.689134 14 H 3.928255 4.170812 4.954164 4.285469 3.964164 15 H 3.300127 3.983277 4.100329 3.785644 2.672259 16 C 3.942049 4.226931 4.750923 5.479638 4.810337 17 C 4.378420 4.511849 4.997806 6.260724 5.723698 18 H 4.187678 4.462914 4.588222 6.213525 5.515823 19 H 4.301158 4.166793 4.949708 6.177867 6.003281 20 H 5.463245 5.593529 6.071699 7.313262 6.693013 21 C 5.048558 5.138938 5.986922 6.284823 5.844807 22 H 5.294884 5.460726 6.280912 6.197927 5.699076 23 H 5.989191 6.101455 6.866689 7.332008 6.770515 24 H 5.072965 4.927580 6.054517 6.266009 6.183741 25 C 4.587832 5.167293 5.236007 6.000432 4.807136 26 H 4.259796 4.991545 4.708413 5.771907 4.375288 27 H 5.595562 6.123300 6.205972 7.083638 5.877572 28 H 4.853024 5.486293 5.563588 5.905979 4.619030 29 H 2.731110 2.548227 3.736210 4.064828 4.227155 30 H 2.143258 2.462444 2.479555 4.271690 3.899801 31 H 2.147246 3.053549 2.465021 3.800872 2.635492 11 12 13 14 15 11 H 0.000000 12 H 3.552853 0.000000 13 H 2.419780 1.756677 0.000000 14 H 4.069470 2.482946 2.475608 0.000000 15 H 2.845030 3.054651 2.477836 1.760587 0.000000 16 C 5.367085 4.217571 4.744149 2.793205 2.860870 17 C 6.432309 5.197782 5.998682 4.226821 4.236184 18 H 6.306314 5.573040 6.279404 4.810641 4.434885 19 H 6.739941 5.005147 6.096661 4.451216 4.720985 20 H 7.359672 6.126528 6.870792 4.874847 4.981980 21 C 6.245680 4.499603 5.076919 2.701519 3.536868 22 H 5.937150 4.316717 4.596945 2.121693 3.173830 23 H 7.181049 5.591990 6.118600 3.703868 4.408017 24 H 6.610292 4.282830 5.189362 2.970958 4.108157 25 C 5.272233 5.090707 5.121390 3.319845 2.751012 26 H 4.930692 5.315593 5.269531 3.912323 2.886463 27 H 6.334050 6.086895 6.156765 4.185811 3.792646 28 H 4.893283 4.931637 4.644023 2.868321 2.253515 29 H 4.810922 2.543060 3.732036 2.503452 3.045820 30 H 4.792777 4.153650 4.956971 4.312612 3.746779 31 H 3.462941 4.004165 4.143257 3.759744 2.547709 16 17 18 19 20 16 C 0.000000 17 C 1.534045 0.000000 18 H 2.189037 1.090620 0.000000 19 H 2.180751 1.093808 1.769647 0.000000 20 H 2.167316 1.092354 1.759967 1.768105 0.000000 21 C 1.534252 2.476935 3.444271 2.801373 2.628471 22 H 2.191052 3.450301 4.318493 3.819558 3.637036 23 H 2.168425 2.668524 3.639883 3.115233 2.351599 24 H 2.179544 2.756432 3.797691 2.636043 2.987797 25 C 1.532405 2.491852 2.691220 3.455424 2.788478 26 H 2.185246 2.789737 2.544891 3.758174 3.235675 27 H 2.162406 2.676199 2.914026 3.720640 2.525791 28 H 2.185527 3.458796 3.739530 4.323579 3.752881 29 H 2.135551 2.743752 3.272727 2.470145 3.673906 30 H 2.811020 2.595648 2.152732 2.624609 3.649410 31 H 2.867560 3.367381 2.949292 3.828450 4.310014 21 22 23 24 25 21 C 0.000000 22 H 1.090493 0.000000 23 H 1.092463 1.758450 0.000000 24 H 1.093534 1.770054 1.767192 0.000000 25 C 2.491923 2.731516 2.747519 3.457387 0.000000 26 H 3.461271 3.742713 3.760914 4.323276 1.091632 27 H 2.742301 3.081073 2.544418 3.753577 1.092993 28 H 2.723836 2.508165 3.077115 3.733885 1.091319 29 H 2.647425 3.073077 3.635103 2.391319 3.471034 30 H 4.173889 4.795097 4.848363 4.299551 3.524537 31 H 4.296867 4.579684 5.014279 4.753030 2.885638 26 27 28 29 30 26 H 0.000000 27 H 1.763701 0.000000 28 H 1.769124 1.762355 0.000000 29 H 3.812356 4.282051 3.807747 0.000000 30 H 3.149021 4.285418 4.236419 2.483391 0.000000 31 H 2.254318 3.843139 3.279400 3.048234 1.760862 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 0.390895 1.255036 -0.005414 2 6 0 -0.398010 0.011802 -0.438868 3 6 0 0.395245 -1.239019 -0.037795 4 6 0 1.797519 -1.234536 -0.647848 5 6 0 2.580366 0.012698 -0.248449 6 6 0 1.799041 1.267365 -0.604369 7 1 0 1.734966 1.332792 -1.695354 8 1 0 2.353651 2.140973 -0.255570 9 1 0 3.543102 0.025488 -0.774184 10 8 0 2.807826 0.056295 1.155998 11 1 0 3.262028 -0.747641 1.422569 12 1 0 1.729457 -1.266278 -1.740501 13 1 0 2.349761 -2.129519 -0.341947 14 1 0 -0.125782 -2.147166 -0.345101 15 1 0 0.490012 -1.269511 1.051390 16 6 0 -1.873769 -0.005055 0.052257 17 6 0 -2.571943 1.299901 -0.351394 18 1 0 -2.209228 2.151145 0.225906 19 1 0 -2.418181 1.515997 -1.412562 20 1 0 -3.647214 1.219617 -0.176506 21 6 0 -2.626509 -1.162093 -0.617500 22 1 0 -2.247013 -2.134719 -0.302607 23 1 0 -3.685813 -1.125034 -0.352968 24 1 0 -2.550020 -1.100275 -1.706603 25 6 0 -1.976004 -0.167176 1.572629 26 1 0 -1.427719 0.616187 2.099303 27 1 0 -3.022568 -0.104704 1.881555 28 1 0 -1.592323 -1.134202 1.902215 29 1 0 -0.449244 0.029701 -1.538371 30 1 0 -0.125117 2.165328 -0.313108 31 1 0 0.473646 1.277924 1.084974 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9821774 0.6784920 0.6320882 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 700.1744532200 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= 3.34D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/124646/Gau-30612.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002020 0.000011 0.000102 Ang= -0.23 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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(RM062X) = -468.266441139 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0043 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 0.000064490 -0.000103763 0.000085796 2 6 -0.000046553 0.000318942 0.000008759 3 6 -0.000034579 -0.000125911 -0.000095095 4 6 0.000036754 0.000265995 -0.000111238 5 6 -0.000554774 -0.000847713 0.000536992 6 6 0.000114465 0.000240498 0.000080219 7 1 -0.000069238 -0.000045816 0.000006422 8 1 -0.000003179 -0.000031674 -0.000062245 9 1 0.000104309 0.000083922 -0.000085900 10 8 0.000037006 0.000613878 -0.000549897 11 1 0.000264296 -0.000087832 0.000214889 12 1 -0.000015859 -0.000041570 -0.000042964 13 1 0.000068060 -0.000030504 0.000033149 14 1 0.000066015 0.000061630 0.000070160 15 1 -0.000006501 0.000043184 0.000008382 16 6 0.000048016 -0.000154173 -0.000024984 17 6 0.000067834 0.000020607 -0.000037948 18 1 -0.000028378 -0.000004998 -0.000065495 19 1 -0.000028479 -0.000049310 0.000011563 20 1 -0.000022527 0.000025662 0.000034684 21 6 0.000089782 0.000016443 -0.000026732 22 1 0.000006541 -0.000051346 0.000068929 23 1 -0.000007476 0.000044829 0.000034631 24 1 -0.000052098 -0.000032667 0.000017176 25 6 -0.000027553 -0.000121148 0.000029018 26 1 0.000047334 -0.000005198 -0.000079684 27 1 -0.000014060 0.000037349 -0.000011807 28 1 0.000056184 0.000001354 0.000014216 29 1 -0.000049452 -0.000127997 0.000008728 30 1 -0.000081668 0.000024103 -0.000054932 31 1 -0.000028712 0.000063223 -0.000014793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000847713 RMS 0.000168102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000692729 RMS 0.000074239 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= -7.32D-06 DEPred=-5.96D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 5.09D-02 DXNew= 5.2232D-01 1.5268D-01 Trust test= 1.23D+00 RLast= 5.09D-02 DXMaxT set to 3.11D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00076 0.00338 0.00360 0.00395 0.00583 Eigenvalues --- 0.00596 0.00714 0.00971 0.01932 0.02007 Eigenvalues --- 0.03587 0.03769 0.03956 0.04415 0.04693 Eigenvalues --- 0.04832 0.04916 0.04960 0.05115 0.05310 Eigenvalues --- 0.05383 0.05414 0.05486 0.05550 0.05601 Eigenvalues --- 0.05611 0.05628 0.06110 0.06346 0.06542 Eigenvalues --- 0.06634 0.07800 0.08136 0.08211 0.08258 Eigenvalues --- 0.08267 0.08626 0.09521 0.12164 0.13400 Eigenvalues --- 0.14615 0.14998 0.15803 0.15898 0.15962 Eigenvalues --- 0.15990 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16186 0.16363 0.17226 0.20856 Eigenvalues --- 0.21290 0.27854 0.28152 0.28493 0.29263 Eigenvalues --- 0.29330 0.29535 0.29550 0.29818 0.30285 Eigenvalues --- 0.32739 0.33220 0.33908 0.34013 0.34063 Eigenvalues --- 0.34087 0.34192 0.34224 0.34284 0.34306 Eigenvalues --- 0.34336 0.34342 0.34369 0.34415 0.34478 Eigenvalues --- 0.34492 0.34573 0.34691 0.35307 0.35680 Eigenvalues --- 0.40681 0.54315 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.03428372D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26545 -0.09357 -0.14809 -0.07562 0.05183 Iteration 1 RMS(Cart)= 0.01317241 RMS(Int)= 0.00006739 Iteration 2 RMS(Cart)= 0.00008358 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90052 -0.00004 -0.00028 -0.00001 -0.00029 2.90023 R2 2.89182 -0.00005 -0.00004 -0.00005 -0.00009 2.89173 R3 2.06108 0.00009 0.00020 0.00009 0.00029 2.06137 R4 2.06691 0.00005 0.00014 0.00014 0.00028 2.06719 R5 2.89977 0.00003 -0.00030 0.00011 -0.00019 2.89958 R6 2.93933 -0.00029 -0.00016 -0.00015 -0.00030 2.93903 R7 2.08029 0.00013 0.00024 0.00020 0.00045 2.08073 R8 2.88983 -0.00006 -0.00005 -0.00013 -0.00018 2.88965 R9 2.06200 0.00007 0.00024 0.00015 0.00039 2.06239 R10 2.06684 0.00003 0.00011 0.00003 0.00013 2.06697 R11 2.88328 -0.00012 0.00030 0.00007 0.00036 2.88364 R12 2.06969 0.00002 0.00017 -0.00013 0.00003 2.06972 R13 2.06969 0.00008 0.00031 0.00021 0.00052 2.07022 R14 2.87297 -0.00005 0.00001 0.00037 0.00038 2.87335 R15 2.07304 0.00000 0.00043 0.00012 0.00055 2.07359 R16 2.68987 0.00069 -0.00011 -0.00008 -0.00019 2.68967 R17 2.06891 0.00007 0.00014 0.00008 0.00022 2.06913 R18 2.06356 0.00006 0.00031 0.00013 0.00044 2.06400 R19 1.81617 0.00032 0.00058 0.00032 0.00090 1.81708 R20 2.89892 0.00004 -0.00028 0.00020 -0.00008 2.89884 R21 2.89932 0.00009 -0.00030 0.00035 0.00005 2.89936 R22 2.89583 -0.00005 -0.00010 -0.00013 -0.00022 2.89560 R23 2.06097 0.00006 0.00024 0.00013 0.00037 2.06134 R24 2.06700 0.00006 0.00017 0.00007 0.00024 2.06724 R25 2.06425 0.00004 0.00028 0.00007 0.00035 2.06460 R26 2.06073 0.00003 0.00021 -0.00002 0.00019 2.06092 R27 2.06446 0.00005 0.00031 0.00012 0.00043 2.06489 R28 2.06648 0.00005 0.00020 0.00004 0.00024 2.06672 R29 2.06289 0.00008 0.00020 0.00018 0.00038 2.06327 R30 2.06546 0.00003 0.00022 -0.00002 0.00020 2.06566 R31 2.06229 0.00005 0.00015 0.00003 0.00018 2.06248 A1 1.94868 -0.00004 -0.00021 0.00006 -0.00015 1.94853 A2 1.93177 0.00004 -0.00027 0.00004 -0.00024 1.93153 A3 1.91491 -0.00001 0.00025 0.00016 0.00041 1.91532 A4 1.89463 0.00000 -0.00018 -0.00042 -0.00060 1.89403 A5 1.89695 0.00004 0.00036 0.00046 0.00081 1.89777 A6 1.87504 -0.00003 0.00008 -0.00031 -0.00023 1.87481 A7 1.89730 0.00001 0.00002 -0.00036 -0.00034 1.89696 A8 1.99026 -0.00003 0.00022 0.00005 0.00027 1.99052 A9 1.86796 -0.00001 -0.00005 -0.00024 -0.00030 1.86766 A10 1.98134 -0.00002 -0.00022 -0.00073 -0.00095 1.98039 A11 1.87378 0.00002 0.00021 0.00086 0.00107 1.87485 A12 1.84563 0.00003 -0.00017 0.00055 0.00038 1.84601 A13 1.94698 -0.00003 -0.00021 0.00024 0.00003 1.94701 A14 1.93688 0.00005 -0.00010 0.00066 0.00057 1.93745 A15 1.90477 -0.00002 -0.00007 -0.00069 -0.00076 1.90402 A16 1.90492 0.00000 0.00019 0.00053 0.00072 1.90564 A17 1.89431 0.00003 0.00021 -0.00021 0.00000 1.89431 A18 1.87406 -0.00003 -0.00001 -0.00060 -0.00060 1.87345 A19 1.94815 0.00003 -0.00028 -0.00007 -0.00036 1.94779 A20 1.91869 -0.00001 0.00017 0.00014 0.00030 1.91899 A21 1.92681 0.00002 0.00004 0.00046 0.00050 1.92732 A22 1.89308 -0.00005 0.00011 -0.00074 -0.00063 1.89245 A23 1.91364 0.00000 -0.00014 0.00021 0.00007 1.91371 A24 1.86115 0.00000 0.00013 -0.00002 0.00011 1.86126 A25 1.92799 0.00003 -0.00048 0.00039 -0.00009 1.92790 A26 1.91173 0.00003 -0.00061 0.00003 -0.00059 1.91113 A27 1.94476 -0.00005 0.00078 -0.00022 0.00055 1.94531 A28 1.90626 0.00004 -0.00060 0.00027 -0.00033 1.90592 A29 1.86277 0.00001 -0.00013 0.00056 0.00043 1.86320 A30 1.90950 -0.00006 0.00106 -0.00102 0.00004 1.90954 A31 1.95479 0.00004 0.00022 0.00102 0.00124 1.95603 A32 1.91416 -0.00004 0.00009 -0.00060 -0.00052 1.91364 A33 1.92706 0.00001 -0.00012 0.00007 -0.00005 1.92701 A34 1.88882 0.00001 -0.00029 -0.00020 -0.00049 1.88833 A35 1.90121 -0.00001 0.00000 -0.00001 0.00000 1.90121 A36 1.87571 -0.00001 0.00009 -0.00033 -0.00024 1.87547 A37 1.90030 -0.00027 -0.00022 -0.00057 -0.00080 1.89950 A38 1.91719 0.00002 0.00015 0.00068 0.00083 1.91802 A39 1.91328 0.00005 -0.00025 0.00040 0.00015 1.91343 A40 1.95812 -0.00012 0.00024 -0.00135 -0.00111 1.95701 A41 1.87901 -0.00004 -0.00016 0.00003 -0.00013 1.87888 A42 1.89726 0.00004 0.00002 0.00007 0.00009 1.89735 A43 1.89715 0.00005 -0.00002 0.00023 0.00021 1.89736 A44 1.95337 0.00005 -0.00020 0.00021 0.00001 1.95338 A45 1.93838 0.00000 -0.00007 -0.00002 -0.00009 1.93828 A46 1.92128 -0.00001 -0.00012 -0.00014 -0.00026 1.92102 A47 1.88871 -0.00002 0.00006 -0.00011 -0.00006 1.88865 A48 1.87548 0.00000 0.00025 0.00013 0.00038 1.87586 A49 1.88412 0.00000 0.00011 -0.00007 0.00005 1.88416 A50 1.95609 0.00010 -0.00019 0.00061 0.00041 1.95650 A51 1.92244 0.00000 -0.00006 0.00002 -0.00004 1.92241 A52 1.93673 -0.00002 -0.00012 -0.00014 -0.00026 1.93647 A53 1.87316 -0.00004 0.00020 -0.00019 0.00001 1.87317 A54 1.88985 -0.00004 0.00011 -0.00007 0.00004 1.88989 A55 1.88291 -0.00001 0.00008 -0.00026 -0.00018 1.88272 A56 1.94900 -0.00002 -0.00003 -0.00026 -0.00029 1.94870 A57 1.91586 0.00004 -0.00016 0.00028 0.00013 1.91599 A58 1.94973 -0.00001 0.00001 -0.00010 -0.00009 1.94963 A59 1.87921 0.00000 0.00008 0.00016 0.00024 1.87945 A60 1.88976 -0.00001 0.00004 -0.00026 -0.00022 1.88954 A61 1.87751 0.00000 0.00007 0.00020 0.00027 1.87778 D1 0.98712 0.00003 0.00005 -0.00014 -0.00009 0.98703 D2 -3.06622 -0.00001 -0.00006 -0.00138 -0.00144 -3.06766 D3 -1.03166 0.00000 -0.00019 -0.00083 -0.00102 -1.03267 D4 3.09986 0.00003 -0.00052 -0.00060 -0.00112 3.09873 D5 -0.95348 -0.00001 -0.00063 -0.00184 -0.00247 -0.95595 D6 1.08108 0.00000 -0.00075 -0.00129 -0.00205 1.07904 D7 -1.11707 0.00001 -0.00043 -0.00086 -0.00130 -1.11836 D8 1.11278 -0.00003 -0.00054 -0.00210 -0.00264 1.11014 D9 -3.13584 -0.00002 -0.00067 -0.00155 -0.00222 -3.13806 D10 -0.98503 0.00002 -0.00003 0.00152 0.00149 -0.98354 D11 1.11238 0.00003 -0.00020 0.00152 0.00132 1.11370 D12 -3.10705 0.00000 -0.00010 0.00078 0.00068 -3.10637 D13 -3.11923 0.00000 0.00057 0.00172 0.00229 -3.11694 D14 -1.02182 0.00001 0.00041 0.00172 0.00213 -1.01969 D15 1.04194 -0.00001 0.00050 0.00098 0.00149 1.04343 D16 1.12962 0.00001 0.00039 0.00206 0.00245 1.13207 D17 -3.05615 0.00002 0.00022 0.00206 0.00229 -3.05386 D18 -0.99239 -0.00001 0.00031 0.00133 0.00164 -0.99075 D19 -0.99611 -0.00003 -0.00065 -0.00122 -0.00186 -0.99797 D20 -3.12438 -0.00004 -0.00068 -0.00253 -0.00321 -3.12759 D21 1.09696 -0.00001 -0.00057 -0.00177 -0.00234 1.09462 D22 3.05219 0.00002 -0.00079 -0.00043 -0.00121 3.05098 D23 0.92391 0.00001 -0.00081 -0.00174 -0.00255 0.92136 D24 -1.13793 0.00003 -0.00071 -0.00098 -0.00168 -1.13962 D25 1.01891 -0.00002 -0.00059 -0.00124 -0.00183 1.01708 D26 -1.10937 -0.00003 -0.00062 -0.00255 -0.00317 -1.11254 D27 3.11197 -0.00001 -0.00051 -0.00179 -0.00230 3.10967 D28 0.92201 -0.00001 -0.00432 -0.01358 -0.01791 0.90411 D29 2.98334 -0.00002 -0.00458 -0.01291 -0.01749 2.96585 D30 -1.19034 0.00000 -0.00462 -0.01323 -0.01785 -1.20818 D31 3.10799 -0.00004 -0.00430 -0.01466 -0.01896 3.08903 D32 -1.11387 -0.00004 -0.00455 -0.01399 -0.01854 -1.13241 D33 0.99564 -0.00003 -0.00459 -0.01431 -0.01890 0.97674 D34 -1.12547 -0.00001 -0.00426 -0.01367 -0.01793 -1.14340 D35 0.93585 -0.00001 -0.00452 -0.01299 -0.01751 0.91834 D36 3.04536 0.00001 -0.00455 -0.01332 -0.01787 3.02749 D37 0.99881 -0.00004 0.00091 0.00048 0.00139 1.00020 D38 -1.10270 0.00001 0.00084 0.00136 0.00221 -1.10049 D39 3.13196 0.00000 0.00056 0.00103 0.00159 3.13355 D40 -3.13776 0.00000 0.00078 0.00185 0.00263 -3.13513 D41 1.04393 0.00004 0.00071 0.00274 0.00345 1.04738 D42 -1.00460 0.00003 0.00043 0.00240 0.00283 -1.00177 D43 -1.10041 -0.00002 0.00099 0.00132 0.00231 -1.09811 D44 3.08127 0.00002 0.00093 0.00220 0.00312 3.08439 D45 1.03274 0.00001 0.00064 0.00187 0.00251 1.03525 D46 -0.95332 0.00007 -0.00062 0.00159 0.00097 -0.95235 D47 -3.05378 -0.00002 0.00083 0.00099 0.00182 -3.05196 D48 1.11415 0.00007 -0.00060 0.00240 0.00181 1.11595 D49 1.16313 0.00005 -0.00052 0.00122 0.00071 1.16383 D50 -0.93734 -0.00004 0.00093 0.00062 0.00155 -0.93578 D51 -3.05260 0.00005 -0.00049 0.00204 0.00154 -3.05105 D52 -3.09402 0.00002 -0.00038 0.00090 0.00052 -3.09350 D53 1.08869 -0.00007 0.00107 0.00030 0.00137 1.09006 D54 -1.02656 0.00002 -0.00035 0.00171 0.00136 -1.02520 D55 0.94721 -0.00005 0.00031 -0.00220 -0.00189 0.94533 D56 -1.16492 -0.00003 0.00026 -0.00195 -0.00169 -1.16661 D57 3.08402 -0.00003 0.00031 -0.00145 -0.00114 3.08288 D58 3.05095 0.00003 -0.00114 -0.00175 -0.00289 3.04806 D59 0.93882 0.00005 -0.00119 -0.00150 -0.00269 0.93613 D60 -1.09543 0.00006 -0.00114 -0.00100 -0.00214 -1.09757 D61 -1.16964 -0.00002 -0.00027 -0.00251 -0.00278 -1.17242 D62 3.00142 0.00000 -0.00033 -0.00226 -0.00258 2.99884 D63 0.96717 0.00001 -0.00028 -0.00175 -0.00203 0.96514 D64 0.98509 -0.00004 -0.00426 -0.00952 -0.01377 0.97132 D65 3.09124 -0.00002 -0.00447 -0.00881 -0.01328 3.07797 D66 -1.13147 0.00000 -0.00470 -0.00871 -0.01341 -1.14488 D67 -1.23977 0.00006 -0.00137 -0.00205 -0.00342 -1.24319 D68 0.87322 0.00006 -0.00149 -0.00207 -0.00355 0.86967 D69 2.95891 0.00005 -0.00147 -0.00226 -0.00373 2.95518 D70 2.96098 0.00001 -0.00106 -0.00293 -0.00399 2.95699 D71 -1.20922 0.00001 -0.00118 -0.00295 -0.00412 -1.21334 D72 0.87647 0.00000 -0.00116 -0.00313 -0.00430 0.87218 D73 0.90881 -0.00005 -0.00096 -0.00326 -0.00422 0.90459 D74 3.02180 -0.00005 -0.00108 -0.00327 -0.00435 3.01745 D75 -1.17570 -0.00006 -0.00106 -0.00346 -0.00452 -1.18022 D76 1.15126 -0.00006 -0.00328 -0.01094 -0.01422 1.13704 D77 -3.04780 -0.00005 -0.00320 -0.01076 -0.01396 -3.06176 D78 -0.96392 -0.00007 -0.00321 -0.01117 -0.01438 -0.97830 D79 -3.04700 -0.00003 -0.00334 -0.00988 -0.01322 -3.06022 D80 -0.96288 -0.00002 -0.00325 -0.00971 -0.01296 -0.97584 D81 1.12100 -0.00004 -0.00326 -0.01011 -0.01338 1.10762 D82 -0.99476 0.00002 -0.00341 -0.00967 -0.01307 -1.00784 D83 1.08936 0.00004 -0.00332 -0.00949 -0.01281 1.07655 D84 -3.10994 0.00001 -0.00333 -0.00990 -0.01323 -3.12317 D85 0.99097 -0.00004 -0.00288 -0.00867 -0.01155 0.97941 D86 3.07374 -0.00003 -0.00290 -0.00845 -0.01135 3.06239 D87 -1.12832 -0.00001 -0.00291 -0.00808 -0.01099 -1.13932 D88 -1.13282 -0.00001 -0.00324 -0.00869 -0.01193 -1.14475 D89 0.94996 0.00000 -0.00326 -0.00847 -0.01173 0.93823 D90 3.03108 0.00002 -0.00327 -0.00810 -0.01137 3.01970 D91 3.10976 -0.00002 -0.00305 -0.00889 -0.01194 3.09782 D92 -1.09065 -0.00001 -0.00308 -0.00866 -0.01174 -1.10239 D93 0.99047 0.00001 -0.00309 -0.00829 -0.01138 0.97909 Item Value Threshold Converged? Maximum Force 0.000693 0.000450 NO RMS Force 0.000074 0.000300 YES Maximum Displacement 0.056051 0.001800 NO RMS Displacement 0.013176 0.001200 NO Predicted change in Energy=-4.894546D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028042 -0.039942 0.009335 2 6 0 0.001749 -0.009476 1.543478 3 6 0 1.464409 0.017400 2.006364 4 6 0 2.247236 -1.179200 1.464518 5 6 0 2.199444 -1.238190 -0.059551 6 6 0 0.759200 -1.228403 -0.546943 7 1 0 0.285275 -2.163792 -0.231777 8 1 0 0.754789 -1.210588 -1.639012 9 1 0 2.691522 -2.155656 -0.406207 10 8 0 2.838251 -0.108838 -0.644622 11 1 0 3.738071 -0.053361 -0.310203 12 1 0 1.827909 -2.110341 1.860384 13 1 0 3.289593 -1.137356 1.799018 14 1 0 1.529949 0.025304 3.095733 15 1 0 1.937338 0.934942 1.644642 16 6 0 -0.867604 1.116579 2.172027 17 6 0 -2.289301 1.059983 1.598671 18 1 0 -2.321805 1.384423 0.557729 19 1 0 -2.695069 0.045561 1.653435 20 1 0 -2.949683 1.718077 2.168276 21 6 0 -0.968606 0.904255 3.688181 22 1 0 -0.002604 1.011875 4.182805 23 1 0 -1.643237 1.643052 4.127534 24 1 0 -1.363169 -0.089411 3.918486 25 6 0 -0.286391 2.509633 1.908406 26 1 0 -0.152358 2.694799 0.840768 27 1 0 -0.966218 3.273295 2.295089 28 1 0 0.677224 2.645115 2.402651 29 1 0 -0.437283 -0.956806 1.893031 30 1 0 -1.054401 -0.103310 -0.354641 31 1 0 0.403511 0.883811 -0.387004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534735 0.000000 3 C 2.493757 1.534392 0.000000 4 C 2.931273 2.533121 1.529140 0.000000 5 C 2.530265 2.984845 2.526813 1.525959 0.000000 6 C 1.530240 2.535621 2.927238 2.502529 1.520510 7 H 2.160333 2.805885 3.340244 2.774190 2.133177 8 H 2.168013 3.483960 3.911557 3.443876 2.140675 9 H 3.470583 3.955027 3.471092 2.156495 1.097294 10 O 2.940756 3.583768 2.988496 2.437918 1.423312 11 H 3.779668 4.171110 3.246695 2.576769 1.958064 12 H 3.340283 2.801593 2.163498 1.095248 2.141223 13 H 3.926065 3.485302 2.169735 1.095513 2.157051 14 H 3.457955 2.178555 1.091367 2.150858 3.464167 15 H 2.736303 2.156076 1.093795 2.144313 2.774072 16 C 2.592228 1.555265 2.583394 3.933625 4.464489 17 C 2.974747 2.528972 3.917081 5.060841 5.308496 18 H 2.755159 2.883325 4.278167 5.317008 5.263158 19 H 3.134231 2.699620 4.174519 5.095303 5.342153 20 H 4.035796 3.476459 4.733152 5.991449 6.341628 21 C 3.912809 2.525123 3.087812 4.430249 5.354634 22 H 4.304047 2.830057 2.806778 4.153513 5.282934 23 H 4.732958 3.480542 4.098728 5.494774 6.371768 24 H 4.131159 2.740448 3.415086 4.499402 5.462296 25 C 3.189601 2.561662 3.047314 4.497088 4.909014 26 H 2.861039 2.798330 3.337815 4.599455 4.670112 27 H 4.133084 3.504064 4.073347 5.553454 5.993266 28 H 3.665365 2.870766 2.771568 4.239153 4.843516 29 H 2.134579 1.101077 2.139709 2.727586 3.293035 30 H 1.090828 2.174193 3.454464 3.920164 3.458690 31 H 1.093911 2.164748 2.757604 3.329185 2.799194 6 7 8 9 10 6 C 0.000000 7 H 1.094937 0.000000 8 H 1.092223 1.763335 0.000000 9 H 2.147900 2.412574 2.482719 0.000000 10 O 2.363350 3.303175 2.558022 2.065874 0.000000 11 H 3.210988 4.047452 3.464805 2.350345 0.961555 12 H 2.777621 2.599945 3.769206 2.425967 3.361824 13 H 3.451769 3.768770 4.272077 2.501528 2.689411 14 H 3.928730 4.172969 4.954403 4.285956 3.964833 15 H 3.297138 3.981509 4.096841 3.785046 2.672424 16 C 3.941856 4.227084 4.750988 5.479251 4.813369 17 C 4.374212 4.513503 4.990448 6.258472 5.717543 18 H 4.188049 4.473256 4.585323 6.212470 5.504694 19 H 4.289128 4.161456 4.931494 6.172750 5.993541 20 H 5.459851 5.594115 6.065941 7.311427 6.689559 21 C 5.046763 5.133342 5.985117 6.286780 5.855911 22 H 5.288640 5.445757 6.277462 6.192786 5.712312 23 H 5.988964 6.100394 6.866356 7.333153 6.776897 24 H 5.073638 4.923932 6.052153 6.277966 6.202762 25 C 4.592921 5.171856 5.244834 5.999194 4.810170 26 H 4.260070 4.994775 4.714262 5.759298 4.360104 27 H 5.596382 6.124802 6.208399 7.081636 5.878325 28 H 4.869391 5.497219 5.586367 5.915614 4.641139 29 H 2.731082 2.548276 3.736411 4.063638 4.229404 30 H 2.142886 2.460775 2.479685 4.271618 3.903442 31 H 2.147916 3.053843 2.465243 3.804434 2.641908 11 12 13 14 15 11 H 0.000000 12 H 3.548426 0.000000 13 H 2.413501 1.756982 0.000000 14 H 4.059850 2.485124 2.475801 0.000000 15 H 2.835630 3.054876 2.479282 1.760418 0.000000 16 C 5.361200 4.216151 4.743590 2.791483 2.859865 17 C 6.419699 5.202967 5.999374 4.230653 4.228738 18 H 6.288293 5.579464 6.275982 4.808813 4.418565 19 H 6.726882 5.014786 6.102185 4.464461 4.717019 20 H 7.348939 6.130006 6.871566 4.877783 4.976995 21 C 6.249553 4.499903 5.086194 2.714098 3.552676 22 H 5.942600 4.300308 4.597846 2.122208 3.195554 23 H 7.178426 5.592565 6.122537 3.708212 4.414373 24 H 6.626142 4.301502 5.219054 3.010019 4.136788 25 C 5.261888 5.081017 5.108831 3.298596 2.737554 26 H 4.900260 5.296267 5.239339 3.878302 2.847831 27 H 6.323331 6.081089 6.149134 4.173886 3.784391 28 H 4.900014 4.922651 4.636370 2.840936 2.255473 29 H 4.806665 2.542205 3.732431 2.506199 3.046184 30 H 4.792938 4.152376 4.957598 4.312828 3.745077 31 H 3.464604 4.005572 4.146477 3.759701 2.546140 16 17 18 19 20 16 C 0.000000 17 C 1.534002 0.000000 18 H 2.189155 1.090816 0.000000 19 H 2.180744 1.093937 1.769872 0.000000 20 H 2.167226 1.092539 1.760516 1.768389 0.000000 21 C 1.534277 2.476799 3.444043 2.803251 2.626230 22 H 2.191442 3.450948 4.319567 3.818487 3.639001 23 H 2.168591 2.674418 3.642918 3.127218 2.356082 24 H 2.179476 2.749612 3.792869 2.631089 2.974437 25 C 1.532287 2.491800 2.689486 3.455197 2.790559 26 H 2.185086 2.795275 2.550234 3.760886 3.246736 27 H 2.162473 2.671010 2.902391 3.717379 2.523672 28 H 2.185429 3.458221 3.739954 4.323351 3.750838 29 H 2.135871 2.753917 3.288740 2.481883 3.680070 30 H 2.811952 2.587211 2.156869 2.597369 3.643441 31 H 2.866802 3.350400 2.927538 3.803584 4.297600 21 22 23 24 25 21 C 0.000000 22 H 1.090594 0.000000 23 H 1.092693 1.758726 0.000000 24 H 1.093660 1.770263 1.767362 0.000000 25 C 2.492038 2.738011 2.741627 3.457586 0.000000 26 H 3.461223 3.744846 3.759218 4.323220 1.091834 27 H 2.748283 3.099362 2.544386 3.755100 1.093099 28 H 2.718811 2.509699 3.060047 3.733442 1.091415 29 H 2.639776 3.050855 3.634088 2.390002 3.469756 30 H 4.167368 4.789398 4.846277 4.284291 3.541002 31 H 4.300029 4.589606 5.014646 4.754530 2.896234 26 27 28 29 30 26 H 0.000000 27 H 1.764107 0.000000 28 H 1.769223 1.762691 0.000000 29 H 3.810861 4.281960 3.804691 0.000000 30 H 3.173657 4.293053 4.260871 2.482201 0.000000 31 H 2.257453 3.844400 3.310481 3.048502 1.760955 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 0.390121 1.255827 -0.004545 2 6 0 -0.398376 0.012956 -0.439237 3 6 0 0.394891 -1.237701 -0.038061 4 6 0 1.796632 -1.233878 -0.649107 5 6 0 2.580406 0.012811 -0.249088 6 6 0 1.798685 1.268214 -0.602396 7 1 0 1.734910 1.335513 -1.693400 8 1 0 2.353462 2.141420 -0.252130 9 1 0 3.542162 0.025957 -0.777204 10 8 0 2.811104 0.054641 1.154781 11 1 0 3.255113 -0.755759 1.420669 12 1 0 1.728059 -1.263972 -1.741792 13 1 0 2.348912 -2.129654 -0.344608 14 1 0 -0.126831 -2.146468 -0.343068 15 1 0 0.490464 -1.266623 1.051167 16 6 0 -1.873874 -0.005428 0.052107 17 6 0 -2.566634 1.309761 -0.326739 18 1 0 -2.202212 2.148128 0.268422 19 1 0 -2.409591 1.546594 -1.383122 20 1 0 -3.642746 1.229344 -0.155979 21 6 0 -2.632741 -1.146536 -0.637819 22 1 0 -2.248928 -2.126441 -0.351693 23 1 0 -3.689337 -1.117355 -0.360811 24 1 0 -2.568442 -1.057227 -1.725929 25 6 0 -1.974676 -0.194792 1.569303 26 1 0 -1.412030 0.569605 2.108959 27 1 0 -3.019331 -0.121356 1.882620 28 1 0 -1.605435 -1.173954 1.879287 29 1 0 -0.449434 0.032248 -1.538961 30 1 0 -0.125345 2.166257 -0.313281 31 1 0 0.471145 1.279203 1.086111 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9827524 0.6783933 0.6319455 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 700.1677754623 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= 3.32D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/124646/Gau-30612.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004355 -0.000205 0.000375 Ang= -0.50 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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(RM062X) = -468.266448340 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0043 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 -0.000011556 -0.000084269 -0.000025329 2 6 -0.000131129 0.000168665 0.000120267 3 6 0.000037810 -0.000110954 0.000010472 4 6 0.000107248 0.000243381 -0.000176073 5 6 -0.000599126 -0.001023599 0.000537881 6 6 0.000200145 0.000140464 -0.000048087 7 1 -0.000046621 0.000002900 -0.000022619 8 1 0.000012560 -0.000036606 0.000081417 9 1 0.000048710 0.000244454 -0.000060770 10 8 0.000461895 0.000661340 -0.000246286 11 1 -0.000160561 -0.000106962 -0.000049816 12 1 0.000010263 -0.000008673 -0.000000275 13 1 -0.000087914 -0.000030584 -0.000019632 14 1 0.000038172 0.000067094 -0.000013506 15 1 -0.000000844 -0.000019485 0.000007285 16 6 0.000038640 -0.000095474 -0.000014240 17 6 -0.000069894 0.000024761 -0.000022994 18 1 -0.000014407 -0.000015907 0.000042575 19 1 -0.000008286 0.000025600 0.000011282 20 1 0.000042658 -0.000037212 -0.000031168 21 6 0.000018148 0.000005195 0.000025148 22 1 -0.000032507 -0.000087653 0.000034643 23 1 0.000067241 -0.000028584 -0.000016298 24 1 0.000003915 0.000069442 -0.000007262 25 6 -0.000033677 0.000062210 0.000005964 26 1 0.000028682 -0.000013736 0.000021471 27 1 0.000064928 -0.000015497 -0.000052394 28 1 -0.000034570 -0.000013347 -0.000008699 29 1 0.000037219 -0.000028894 -0.000049389 30 1 0.000046209 0.000026607 -0.000027379 31 1 -0.000033353 0.000015323 -0.000006191 ------------------------------------------------------------------- Cartesian Forces: Max 0.001023599 RMS 0.000175229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000701373 RMS 0.000067728 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= -7.20D-06 DEPred=-4.89D-06 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 8.20D-02 DXNew= 5.2232D-01 2.4607D-01 Trust test= 1.47D+00 RLast= 8.20D-02 DXMaxT set to 3.11D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00043 0.00337 0.00358 0.00399 0.00584 Eigenvalues --- 0.00589 0.00724 0.01127 0.01926 0.02079 Eigenvalues --- 0.03594 0.03801 0.03952 0.04413 0.04795 Eigenvalues --- 0.04825 0.04916 0.04967 0.05085 0.05261 Eigenvalues --- 0.05376 0.05407 0.05452 0.05551 0.05583 Eigenvalues --- 0.05604 0.05629 0.06124 0.06355 0.06543 Eigenvalues --- 0.06688 0.07810 0.08142 0.08214 0.08265 Eigenvalues --- 0.08277 0.08625 0.09499 0.12101 0.13405 Eigenvalues --- 0.14350 0.14981 0.15404 0.15873 0.15957 Eigenvalues --- 0.15989 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16045 0.16181 0.16242 0.17091 0.20928 Eigenvalues --- 0.21350 0.27636 0.28178 0.28501 0.29216 Eigenvalues --- 0.29447 0.29530 0.29564 0.29819 0.30553 Eigenvalues --- 0.32565 0.33126 0.33795 0.34045 0.34096 Eigenvalues --- 0.34112 0.34201 0.34243 0.34282 0.34306 Eigenvalues --- 0.34336 0.34344 0.34374 0.34467 0.34479 Eigenvalues --- 0.34530 0.34579 0.35144 0.35386 0.35810 Eigenvalues --- 0.41396 0.65611 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.70256386D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.89993 -0.79492 -0.25965 0.11988 0.03476 Iteration 1 RMS(Cart)= 0.01964487 RMS(Int)= 0.00016950 Iteration 2 RMS(Cart)= 0.00020217 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90023 0.00005 -0.00015 0.00006 -0.00009 2.90014 R2 2.89173 -0.00003 -0.00010 0.00000 -0.00010 2.89164 R3 2.06137 -0.00004 0.00024 -0.00011 0.00013 2.06149 R4 2.06719 0.00000 0.00026 0.00005 0.00031 2.06750 R5 2.89958 0.00005 -0.00013 0.00003 -0.00010 2.89948 R6 2.93903 -0.00014 -0.00022 0.00009 -0.00014 2.93889 R7 2.08073 -0.00001 0.00048 -0.00009 0.00038 2.08112 R8 2.88965 -0.00007 -0.00019 -0.00033 -0.00051 2.88914 R9 2.06239 -0.00001 0.00040 -0.00004 0.00036 2.06275 R10 2.06697 -0.00002 0.00012 -0.00005 0.00007 2.06705 R11 2.88364 -0.00019 0.00017 -0.00025 -0.00008 2.88357 R12 2.06972 0.00000 0.00005 0.00004 0.00009 2.06981 R13 2.07022 -0.00009 0.00052 -0.00023 0.00029 2.07051 R14 2.87335 -0.00017 0.00032 -0.00059 -0.00027 2.87308 R15 2.07359 -0.00016 0.00047 -0.00028 0.00019 2.07377 R16 2.68967 0.00070 0.00031 0.00088 0.00118 2.69085 R17 2.06913 0.00001 0.00024 0.00002 0.00026 2.06939 R18 2.06400 -0.00008 0.00043 -0.00019 0.00024 2.06424 R19 1.81708 -0.00017 0.00095 -0.00036 0.00058 1.81766 R20 2.89884 0.00006 -0.00001 -0.00014 -0.00015 2.89869 R21 2.89936 0.00003 0.00006 -0.00025 -0.00019 2.89917 R22 2.89560 0.00003 -0.00025 0.00021 -0.00004 2.89557 R23 2.06134 -0.00004 0.00031 -0.00004 0.00027 2.06161 R24 2.06724 -0.00002 0.00026 -0.00005 0.00021 2.06745 R25 2.06460 -0.00007 0.00035 -0.00013 0.00023 2.06483 R26 2.06092 -0.00002 0.00019 -0.00004 0.00016 2.06108 R27 2.06489 -0.00007 0.00042 -0.00006 0.00036 2.06525 R28 2.06672 -0.00006 0.00024 -0.00022 0.00002 2.06674 R29 2.06327 -0.00002 0.00038 -0.00007 0.00031 2.06358 R30 2.06566 -0.00007 0.00021 -0.00020 0.00001 2.06567 R31 2.06248 -0.00004 0.00019 -0.00017 0.00002 2.06250 A1 1.94853 -0.00002 -0.00009 -0.00021 -0.00030 1.94823 A2 1.93153 0.00005 -0.00004 0.00002 -0.00002 1.93150 A3 1.91532 -0.00002 0.00034 0.00031 0.00065 1.91597 A4 1.89403 -0.00001 -0.00070 -0.00027 -0.00098 1.89306 A5 1.89777 0.00002 0.00074 0.00042 0.00116 1.89893 A6 1.87481 -0.00002 -0.00025 -0.00026 -0.00051 1.87430 A7 1.89696 -0.00005 -0.00043 -0.00046 -0.00089 1.89607 A8 1.99052 0.00005 0.00062 0.00065 0.00127 1.99179 A9 1.86766 -0.00001 -0.00029 -0.00073 -0.00102 1.86664 A10 1.98039 -0.00003 -0.00100 -0.00006 -0.00107 1.97933 A11 1.87485 0.00002 0.00083 0.00017 0.00100 1.87585 A12 1.84601 0.00002 0.00037 0.00040 0.00076 1.84677 A13 1.94701 -0.00002 0.00012 -0.00018 -0.00006 1.94695 A14 1.93745 0.00003 0.00056 0.00047 0.00103 1.93848 A15 1.90402 -0.00001 -0.00071 -0.00032 -0.00102 1.90300 A16 1.90564 0.00000 0.00062 0.00070 0.00132 1.90696 A17 1.89431 0.00001 -0.00001 -0.00035 -0.00036 1.89395 A18 1.87345 -0.00002 -0.00063 -0.00036 -0.00098 1.87247 A19 1.94779 0.00004 -0.00027 -0.00043 -0.00071 1.94708 A20 1.91899 -0.00001 0.00023 0.00030 0.00053 1.91953 A21 1.92732 0.00000 0.00054 0.00006 0.00060 1.92792 A22 1.89245 -0.00002 -0.00071 0.00043 -0.00028 1.89217 A23 1.91371 0.00000 0.00013 -0.00022 -0.00009 1.91362 A24 1.86126 0.00000 0.00007 -0.00011 -0.00004 1.86122 A25 1.92790 0.00008 0.00011 0.00020 0.00030 1.92821 A26 1.91113 0.00005 -0.00037 0.00055 0.00018 1.91131 A27 1.94531 -0.00007 0.00028 -0.00010 0.00019 1.94550 A28 1.90592 0.00001 -0.00006 0.00002 -0.00003 1.90589 A29 1.86320 -0.00001 0.00039 -0.00054 -0.00014 1.86306 A30 1.90954 -0.00005 -0.00035 -0.00016 -0.00051 1.90902 A31 1.95603 0.00001 0.00120 0.00045 0.00164 1.95767 A32 1.91364 -0.00002 -0.00063 0.00000 -0.00063 1.91302 A33 1.92701 0.00002 0.00007 -0.00001 0.00006 1.92707 A34 1.88833 0.00002 -0.00042 0.00005 -0.00038 1.88795 A35 1.90121 -0.00002 0.00001 -0.00032 -0.00032 1.90089 A36 1.87547 -0.00001 -0.00029 -0.00019 -0.00048 1.87500 A37 1.89950 -0.00015 -0.00109 -0.00030 -0.00138 1.89812 A38 1.91802 0.00005 0.00119 0.00042 0.00161 1.91963 A39 1.91343 -0.00001 0.00007 -0.00037 -0.00030 1.91314 A40 1.95701 -0.00007 -0.00113 0.00012 -0.00100 1.95601 A41 1.87888 -0.00003 -0.00029 -0.00053 -0.00082 1.87806 A42 1.89735 0.00001 0.00007 0.00004 0.00011 1.89746 A43 1.89736 0.00005 0.00011 0.00028 0.00039 1.89775 A44 1.95338 0.00003 0.00018 -0.00028 -0.00009 1.95329 A45 1.93828 0.00001 -0.00012 0.00010 -0.00003 1.93826 A46 1.92102 -0.00001 -0.00026 -0.00020 -0.00045 1.92057 A47 1.88865 -0.00001 -0.00003 0.00012 0.00009 1.88874 A48 1.87586 -0.00001 0.00026 0.00024 0.00050 1.87636 A49 1.88416 -0.00001 -0.00003 0.00004 0.00001 1.88418 A50 1.95650 0.00009 0.00045 0.00045 0.00089 1.95740 A51 1.92241 0.00000 0.00001 -0.00003 -0.00002 1.92239 A52 1.93647 -0.00002 -0.00027 -0.00036 -0.00063 1.93584 A53 1.87317 -0.00002 0.00000 0.00028 0.00028 1.87346 A54 1.88989 -0.00005 0.00000 -0.00032 -0.00033 1.88957 A55 1.88272 0.00000 -0.00020 -0.00001 -0.00021 1.88251 A56 1.94870 -0.00001 -0.00027 -0.00008 -0.00035 1.94835 A57 1.91599 0.00007 0.00017 0.00045 0.00062 1.91660 A58 1.94963 -0.00003 -0.00008 -0.00031 -0.00040 1.94924 A59 1.87945 -0.00002 0.00021 0.00002 0.00023 1.87968 A60 1.88954 0.00000 -0.00023 -0.00006 -0.00030 1.88925 A61 1.87778 -0.00001 0.00023 -0.00001 0.00022 1.87800 D1 0.98703 0.00001 -0.00007 0.00021 0.00014 0.98716 D2 -3.06766 -0.00003 -0.00128 0.00024 -0.00104 -3.06870 D3 -1.03267 0.00001 -0.00067 0.00062 -0.00005 -1.03272 D4 3.09873 0.00002 -0.00105 -0.00027 -0.00132 3.09741 D5 -0.95595 -0.00002 -0.00227 -0.00024 -0.00250 -0.95845 D6 1.07904 0.00002 -0.00166 0.00014 -0.00151 1.07752 D7 -1.11836 0.00000 -0.00117 -0.00039 -0.00156 -1.11993 D8 1.11014 -0.00003 -0.00239 -0.00035 -0.00274 1.10739 D9 -3.13806 0.00001 -0.00178 0.00003 -0.00175 -3.13982 D10 -0.98354 0.00002 0.00152 0.00063 0.00215 -0.98139 D11 1.11370 0.00004 0.00134 0.00098 0.00232 1.11603 D12 -3.10637 0.00002 0.00065 0.00074 0.00139 -3.10498 D13 -3.11694 -0.00002 0.00211 0.00093 0.00304 -3.11390 D14 -1.01969 0.00000 0.00193 0.00127 0.00321 -1.01648 D15 1.04343 -0.00002 0.00124 0.00104 0.00228 1.04570 D16 1.13207 0.00000 0.00239 0.00116 0.00355 1.13562 D17 -3.05386 0.00002 0.00221 0.00151 0.00372 -3.05015 D18 -0.99075 0.00001 0.00151 0.00127 0.00279 -0.98796 D19 -0.99797 0.00000 -0.00174 -0.00142 -0.00316 -1.00113 D20 -3.12759 -0.00002 -0.00302 -0.00253 -0.00555 -3.13314 D21 1.09462 0.00000 -0.00214 -0.00218 -0.00432 1.09030 D22 3.05098 -0.00001 -0.00145 -0.00186 -0.00332 3.04766 D23 0.92136 -0.00003 -0.00273 -0.00297 -0.00570 0.91566 D24 -1.13962 -0.00001 -0.00185 -0.00262 -0.00447 -1.14409 D25 1.01708 -0.00002 -0.00186 -0.00243 -0.00429 1.01279 D26 -1.11254 -0.00004 -0.00314 -0.00353 -0.00667 -1.11921 D27 3.10967 -0.00003 -0.00226 -0.00318 -0.00545 3.10422 D28 0.90411 0.00002 -0.01365 -0.01186 -0.02551 0.87859 D29 2.96585 0.00001 -0.01326 -0.01247 -0.02573 2.94013 D30 -1.20818 0.00002 -0.01381 -0.01229 -0.02610 -1.23428 D31 3.08903 -0.00002 -0.01457 -0.01200 -0.02658 3.06245 D32 -1.13241 -0.00004 -0.01417 -0.01262 -0.02679 -1.15920 D33 0.97674 -0.00002 -0.01473 -0.01243 -0.02716 0.94957 D34 -1.14340 0.00000 -0.01388 -0.01158 -0.02545 -1.16886 D35 0.91834 -0.00002 -0.01348 -0.01219 -0.02567 0.89268 D36 3.02749 0.00000 -0.01403 -0.01201 -0.02604 3.00145 D37 1.00020 -0.00003 0.00114 0.00121 0.00235 1.00254 D38 -1.10049 -0.00002 0.00205 0.00075 0.00280 -1.09769 D39 3.13355 -0.00001 0.00150 0.00067 0.00216 3.13572 D40 -3.13513 0.00000 0.00236 0.00217 0.00454 -3.13059 D41 1.04738 0.00001 0.00328 0.00172 0.00499 1.05237 D42 -1.00177 0.00003 0.00272 0.00163 0.00435 -0.99742 D43 -1.09811 -0.00002 0.00195 0.00194 0.00389 -1.09422 D44 3.08439 -0.00001 0.00286 0.00148 0.00434 3.08874 D45 1.03525 0.00001 0.00231 0.00140 0.00371 1.03895 D46 -0.95235 0.00005 0.00125 -0.00004 0.00121 -0.95114 D47 -3.05196 -0.00005 0.00149 -0.00054 0.00094 -3.05102 D48 1.11595 0.00003 0.00199 -0.00065 0.00135 1.11730 D49 1.16383 0.00004 0.00090 0.00035 0.00124 1.16508 D50 -0.93578 -0.00005 0.00113 -0.00016 0.00098 -0.93481 D51 -3.05105 0.00003 0.00164 -0.00026 0.00138 -3.04967 D52 -3.09350 0.00002 0.00066 0.00033 0.00099 -3.09251 D53 1.09006 -0.00007 0.00089 -0.00017 0.00072 1.09079 D54 -1.02520 0.00001 0.00140 -0.00027 0.00113 -1.02407 D55 0.94533 -0.00005 -0.00207 -0.00064 -0.00272 0.94261 D56 -1.16661 -0.00005 -0.00176 -0.00096 -0.00271 -1.16932 D57 3.08288 -0.00004 -0.00119 -0.00058 -0.00177 3.08111 D58 3.04806 0.00006 -0.00250 0.00017 -0.00233 3.04573 D59 0.93613 0.00006 -0.00218 -0.00014 -0.00233 0.93381 D60 -1.09757 0.00008 -0.00162 0.00023 -0.00139 -1.09895 D61 -1.17242 0.00000 -0.00272 -0.00031 -0.00303 -1.17545 D62 2.99884 0.00000 -0.00241 -0.00062 -0.00303 2.99581 D63 0.96514 0.00002 -0.00184 -0.00025 -0.00209 0.96305 D64 0.97132 0.00000 -0.01149 -0.00353 -0.01503 0.95629 D65 3.07797 0.00005 -0.01095 -0.00369 -0.01464 3.06333 D66 -1.14488 0.00003 -0.01098 -0.00405 -0.01502 -1.15991 D67 -1.24319 0.00002 -0.00339 -0.00158 -0.00497 -1.24816 D68 0.86967 0.00002 -0.00339 -0.00155 -0.00494 0.86472 D69 2.95518 0.00001 -0.00367 -0.00157 -0.00524 2.94994 D70 2.95699 0.00002 -0.00398 -0.00106 -0.00504 2.95195 D71 -1.21334 0.00003 -0.00398 -0.00103 -0.00501 -1.21835 D72 0.87218 0.00002 -0.00426 -0.00105 -0.00531 0.86687 D73 0.90459 -0.00003 -0.00398 -0.00112 -0.00511 0.89948 D74 3.01745 -0.00002 -0.00398 -0.00110 -0.00508 3.01237 D75 -1.18022 -0.00003 -0.00426 -0.00112 -0.00538 -1.18560 D76 1.13704 -0.00007 -0.01335 -0.01291 -0.02626 1.11078 D77 -3.06176 -0.00004 -0.01305 -0.01229 -0.02533 -3.08710 D78 -0.97830 -0.00006 -0.01346 -0.01255 -0.02602 -1.00431 D79 -3.06022 -0.00004 -0.01205 -0.01292 -0.02497 -3.08520 D80 -0.97584 -0.00001 -0.01175 -0.01230 -0.02404 -0.99988 D81 1.10762 -0.00002 -0.01216 -0.01256 -0.02473 1.08290 D82 -1.00784 -0.00001 -0.01207 -0.01301 -0.02508 -1.03292 D83 1.07655 0.00001 -0.01177 -0.01238 -0.02416 1.05239 D84 -3.12317 0.00000 -0.01219 -0.01265 -0.02484 3.13518 D85 0.97941 -0.00001 -0.00989 -0.00886 -0.01876 0.96066 D86 3.06239 0.00001 -0.00969 -0.00859 -0.01828 3.04411 D87 -1.13932 0.00002 -0.00934 -0.00850 -0.01785 -1.15716 D88 -1.14475 -0.00003 -0.01071 -0.00951 -0.02021 -1.16497 D89 0.93823 -0.00002 -0.01050 -0.00923 -0.01974 0.91849 D90 3.01970 -0.00001 -0.01016 -0.00915 -0.01930 3.00040 D91 3.09782 -0.00003 -0.01046 -0.00906 -0.01951 3.07831 D92 -1.10239 -0.00002 -0.01025 -0.00879 -0.01904 -1.12143 D93 0.97909 -0.00001 -0.00990 -0.00870 -0.01860 0.96049 Item Value Threshold Converged? Maximum Force 0.000701 0.000450 NO RMS Force 0.000068 0.000300 YES Maximum Displacement 0.088636 0.001800 NO RMS Displacement 0.019650 0.001200 NO Predicted change in Energy=-5.393388D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036769 -0.052491 0.012754 2 6 0 0.004143 -0.009579 1.546296 3 6 0 1.470309 0.031303 1.996727 4 6 0 2.255829 -1.166218 1.461623 5 6 0 2.197969 -1.239474 -0.061437 6 6 0 0.754713 -1.239953 -0.539481 7 1 0 0.287730 -2.175746 -0.214824 8 1 0 0.743510 -1.230416 -1.631732 9 1 0 2.691645 -2.158035 -0.403197 10 8 0 2.828607 -0.112730 -0.661725 11 1 0 3.726186 -0.043791 -0.322928 12 1 0 1.844069 -2.095999 1.868607 13 1 0 3.300390 -1.116109 1.788529 14 1 0 1.545819 0.054052 3.085434 15 1 0 1.933942 0.947422 1.619580 16 6 0 -0.866646 1.115696 2.174075 17 6 0 -2.283171 1.071545 1.587195 18 1 0 -2.304875 1.408959 0.549953 19 1 0 -2.693169 0.057962 1.625779 20 1 0 -2.946070 1.725053 2.159382 21 6 0 -0.984172 0.892286 3.687341 22 1 0 -0.019033 0.965628 4.190037 23 1 0 -1.639848 1.646667 4.129372 24 1 0 -1.410073 -0.091281 3.904877 25 6 0 -0.275046 2.507313 1.926568 26 1 0 -0.111181 2.691709 0.862797 27 1 0 -0.962850 3.273108 2.294483 28 1 0 0.675267 2.639836 2.446715 29 1 0 -0.425952 -0.957592 1.905610 30 1 0 -1.065299 -0.127369 -0.343014 31 1 0 0.383728 0.871677 -0.394793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534687 0.000000 3 C 2.492881 1.534340 0.000000 4 C 2.931828 2.532799 1.528867 0.000000 5 C 2.531499 2.985015 2.525946 1.525918 0.000000 6 C 1.530187 2.535279 2.925837 2.502639 1.520367 7 H 2.159932 2.806109 3.340736 2.775435 2.132873 8 H 2.168105 3.483815 3.909717 3.443846 2.140411 9 H 3.471394 3.954624 3.470519 2.156662 1.097393 10 O 2.944305 3.586585 2.988827 2.438549 1.423939 11 H 3.777908 4.165185 3.236576 2.570295 1.957928 12 H 3.340310 2.800422 2.163683 1.095297 2.141016 13 H 3.926995 3.485445 2.170046 1.095667 2.157064 14 H 3.457933 2.179395 1.091560 2.151729 3.464290 15 H 2.732292 2.155306 1.093833 2.143837 2.770927 16 C 2.593196 1.555193 2.582386 3.932502 4.464998 17 C 2.964564 2.530278 3.916431 5.062200 5.304659 18 H 2.751131 2.887302 4.271195 5.316267 5.259619 19 H 3.109743 2.699328 4.180055 5.100798 5.334160 20 H 4.028859 3.476864 4.732827 5.992167 6.338895 21 C 3.910596 2.524718 3.102248 4.437214 5.359455 22 H 4.299602 2.817966 2.810998 4.142947 5.277557 23 H 4.733238 3.481112 4.102518 5.495954 6.373502 24 H 4.127480 2.751289 3.457262 4.534735 5.483426 25 C 3.205005 2.560722 3.030151 4.485123 4.909824 26 H 2.873803 2.788803 3.296159 4.565625 4.651943 27 H 4.138058 3.502984 4.064262 5.546275 5.992039 28 H 3.698619 2.877596 2.763879 4.237290 4.863999 29 H 2.133910 1.101280 2.140565 2.726279 3.291457 30 H 1.090894 2.174183 3.453820 3.919925 3.459043 31 H 1.094075 2.165299 2.757944 3.332275 2.803489 6 7 8 9 10 6 C 0.000000 7 H 1.095073 0.000000 8 H 1.092351 1.763240 0.000000 9 H 2.147826 2.411350 2.482943 0.000000 10 O 2.363602 3.303304 2.556906 2.066124 0.000000 11 H 3.210506 4.047209 3.466612 2.355153 0.961864 12 H 2.778201 2.601776 3.769992 2.425557 3.362329 13 H 3.451875 3.769931 4.271872 2.501968 2.689442 14 H 3.929416 4.176901 4.954313 4.286817 3.964160 15 H 3.291919 3.978597 4.090371 3.782804 2.669962 16 C 3.942242 4.227649 4.751949 5.479150 4.817228 17 C 4.369726 4.516824 4.982099 6.256248 5.708802 18 H 4.191023 4.489610 4.584616 6.212661 5.489657 19 H 4.273268 4.154880 4.907347 6.166328 5.979282 20 H 5.456273 5.595583 6.059732 7.309516 6.684534 21 C 5.043430 5.124203 5.981914 6.288767 5.870410 22 H 5.275568 5.418961 6.268739 6.180845 5.728133 23 H 5.988713 6.099053 6.866464 7.333606 6.783597 24 H 5.075240 4.919296 6.048934 6.297227 6.230628 25 C 4.602586 5.180089 5.260188 5.999544 4.816279 26 H 4.263111 5.001251 4.726123 5.742699 4.339516 27 H 5.599027 6.127854 6.213579 7.080264 5.880324 28 H 4.896574 5.515778 5.622921 5.933577 4.677167 29 H 2.729866 2.547447 3.735621 4.060920 4.230503 30 H 2.142168 2.458245 2.479778 4.271048 3.906954 31 H 2.148847 3.054242 2.465412 3.808635 2.649102 11 12 13 14 15 11 H 0.000000 12 H 3.543550 0.000000 13 H 2.406122 1.757119 0.000000 14 H 4.047284 2.488442 2.475835 0.000000 15 H 2.822760 3.054915 2.480703 1.759966 0.000000 16 C 5.354768 4.213820 4.742762 2.788844 2.859908 17 C 6.403507 5.210243 6.000210 4.235703 4.219063 18 H 6.264670 5.589035 6.271287 4.805443 4.395985 19 H 6.709391 5.028423 6.109638 4.483261 4.711829 20 H 7.335507 6.134364 6.872263 4.881279 4.970977 21 C 6.256674 4.498510 5.098687 2.732359 3.576880 22 H 5.950836 4.270099 4.595589 2.121292 3.228265 23 H 7.174604 5.590733 6.125229 3.711429 4.422667 24 H 6.652650 4.330674 5.264757 3.070816 4.181378 25 C 5.251497 5.067987 5.092346 3.267569 2.721604 26 H 4.859453 5.268472 5.195698 3.826617 2.792451 27 H 6.311871 6.073507 6.139742 4.157084 3.775674 28 H 4.917405 4.912071 4.629428 2.802160 2.265542 29 H 4.800173 2.539751 3.731549 2.510636 3.046308 30 H 4.792255 4.151047 4.957855 4.313364 3.741978 31 H 3.466304 4.007827 4.150314 3.759115 2.542950 16 17 18 19 20 16 C 0.000000 17 C 1.533923 0.000000 18 H 2.189127 1.090958 0.000000 19 H 2.180738 1.094047 1.770132 0.000000 20 H 2.166919 1.092661 1.761054 1.768583 0.000000 21 C 1.534177 2.475913 3.443023 2.804782 2.622442 22 H 2.192047 3.451424 4.321091 3.814483 3.642504 23 H 2.168631 2.684641 3.648426 3.146657 2.364999 24 H 2.178941 2.736077 3.782447 2.619713 2.950442 25 C 1.532268 2.491820 2.687314 3.455013 2.792938 26 H 2.184946 2.804856 2.560393 3.766354 3.263764 27 H 2.162910 2.662778 2.884350 3.711918 2.519502 28 H 2.185138 3.456973 3.740857 4.322773 3.746127 29 H 2.136541 2.769124 3.311906 2.499985 3.689442 30 H 2.814323 2.578045 2.166620 2.561338 3.637411 31 H 2.867414 3.328749 2.899966 3.769899 4.282478 21 22 23 24 25 21 C 0.000000 22 H 1.090677 0.000000 23 H 1.092883 1.759129 0.000000 24 H 1.093671 1.770131 1.767387 0.000000 25 C 2.492286 2.750568 2.730520 3.457554 0.000000 26 H 3.460936 3.749449 3.754923 4.322777 1.091999 27 H 2.758409 3.131833 2.543709 3.756659 1.093105 28 H 2.710502 2.514795 3.029436 3.732811 1.091425 29 H 2.628350 3.013796 3.633294 2.390828 3.468253 30 H 4.158129 4.778899 4.845571 4.262013 3.566098 31 H 4.305275 4.603446 5.016328 4.757329 2.915134 26 27 28 29 30 26 H 0.000000 27 H 1.764395 0.000000 28 H 1.769177 1.762849 0.000000 29 H 3.808403 4.282325 3.800916 0.000000 30 H 3.211156 4.304665 4.297625 2.480795 0.000000 31 H 2.266933 3.848682 3.359397 3.048551 1.760810 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 0.389997 1.257155 -0.002573 2 6 0 -0.398582 0.014923 -0.438771 3 6 0 0.394898 -1.235478 -0.037412 4 6 0 1.795261 -1.232920 -0.650936 5 6 0 2.580504 0.012733 -0.250723 6 6 0 1.798814 1.269192 -0.599700 7 1 0 1.734965 1.339711 -1.690634 8 1 0 2.354491 2.141175 -0.247423 9 1 0 3.541193 0.026447 -0.780969 10 8 0 2.815112 0.052192 1.153201 11 1 0 3.247508 -0.765318 1.417577 12 1 0 1.725204 -1.261507 -1.743616 13 1 0 2.347619 -2.129498 -0.348389 14 1 0 -0.128143 -2.145268 -0.337766 15 1 0 0.492878 -1.261438 1.051715 16 6 0 -1.874186 -0.005846 0.051929 17 6 0 -2.559712 1.322660 -0.291649 18 1 0 -2.193779 2.142066 0.328719 19 1 0 -2.397618 1.588889 -1.340356 20 1 0 -3.636901 1.241650 -0.127307 21 6 0 -2.640564 -1.123187 -0.667732 22 1 0 -2.247243 -2.111876 -0.428213 23 1 0 -3.692158 -1.110168 -0.370456 24 1 0 -2.596973 -0.990516 -1.752451 25 6 0 -1.975065 -0.234645 1.563656 26 1 0 -1.391126 0.500120 2.121866 27 1 0 -3.016397 -0.143887 1.883452 28 1 0 -1.629138 -1.230921 1.844683 29 1 0 -0.448392 0.036118 -1.538719 30 1 0 -0.124295 2.168019 -0.312219 31 1 0 0.469216 1.281138 1.088366 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9836985 0.6781238 0.6316899 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 700.1492414865 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= 3.28D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/124646/Gau-30612.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.006300 -0.000208 0.000521 Ang= -0.72 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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(RM062X) = -468.266459173 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0043 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 -0.000109376 0.000021591 -0.000095777 2 6 -0.000186475 -0.000031476 0.000190306 3 6 0.000065437 0.000001974 0.000117403 4 6 0.000187494 0.000130979 -0.000167273 5 6 -0.000440612 -0.000755268 0.000313308 6 6 0.000171369 -0.000031876 -0.000178566 7 1 -0.000025884 0.000058044 -0.000035487 8 1 0.000001257 -0.000021137 0.000154358 9 1 0.000023621 0.000308462 -0.000021295 10 8 0.000604622 0.000399940 0.000191187 11 1 -0.000392983 -0.000102710 -0.000283526 12 1 0.000027967 0.000039842 0.000019517 13 1 -0.000168964 -0.000023471 -0.000034955 14 1 -0.000003965 0.000041502 -0.000076828 15 1 0.000004685 -0.000029236 0.000013171 16 6 0.000021869 -0.000023221 0.000027697 17 6 -0.000160483 -0.000011513 -0.000040587 18 1 0.000024797 -0.000026647 0.000070474 19 1 -0.000000815 0.000093657 0.000011644 20 1 0.000085612 -0.000064308 -0.000073400 21 6 -0.000067730 -0.000013540 0.000111450 22 1 -0.000015380 -0.000131651 0.000009523 23 1 0.000113223 -0.000083469 -0.000048962 24 1 0.000049281 0.000166470 -0.000043308 25 6 -0.000051100 0.000128256 -0.000069252 26 1 0.000013919 -0.000015519 0.000043995 27 1 0.000093188 -0.000064491 -0.000051356 28 1 -0.000017303 -0.000051042 -0.000008105 29 1 0.000078856 0.000071990 -0.000061912 30 1 0.000093426 0.000046888 0.000010426 31 1 -0.000019553 -0.000029019 0.000006131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000755268 RMS 0.000157757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000471861 RMS 0.000069489 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= -1.08D-05 DEPred=-5.39D-06 R= 2.01D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 5.2232D-01 3.8531D-01 Trust test= 2.01D+00 RLast= 1.28D-01 DXMaxT set to 3.85D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00016 0.00339 0.00381 0.00394 0.00584 Eigenvalues --- 0.00611 0.00723 0.01339 0.01922 0.02053 Eigenvalues --- 0.03603 0.03879 0.03952 0.04410 0.04588 Eigenvalues --- 0.04819 0.04904 0.04917 0.05056 0.05247 Eigenvalues --- 0.05375 0.05412 0.05457 0.05556 0.05585 Eigenvalues --- 0.05612 0.05633 0.06071 0.06371 0.06546 Eigenvalues --- 0.06684 0.07808 0.08161 0.08225 0.08263 Eigenvalues --- 0.08298 0.08856 0.09470 0.12127 0.13412 Eigenvalues --- 0.14338 0.14927 0.15675 0.15903 0.15971 Eigenvalues --- 0.15989 0.16000 0.16000 0.16000 0.16034 Eigenvalues --- 0.16127 0.16199 0.16676 0.16933 0.20903 Eigenvalues --- 0.21341 0.27182 0.28165 0.28503 0.29251 Eigenvalues --- 0.29360 0.29491 0.29573 0.29870 0.30547 Eigenvalues --- 0.32527 0.33237 0.33724 0.34048 0.34076 Eigenvalues --- 0.34109 0.34200 0.34277 0.34283 0.34313 Eigenvalues --- 0.34338 0.34356 0.34373 0.34471 0.34532 Eigenvalues --- 0.34575 0.34651 0.35001 0.35647 0.35766 Eigenvalues --- 0.40865 0.75213 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.77265065D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51238 0.48544 -1.02173 -0.21497 0.23888 Iteration 1 RMS(Cart)= 0.03487570 RMS(Int)= 0.00054201 Iteration 2 RMS(Cart)= 0.00064353 RMS(Int)= 0.00000219 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90014 0.00007 -0.00021 0.00028 0.00007 2.90021 R2 2.89164 0.00003 -0.00015 0.00007 -0.00008 2.89155 R3 2.06149 -0.00010 0.00029 -0.00019 0.00009 2.06158 R4 2.06750 -0.00004 0.00042 0.00001 0.00044 2.06794 R5 2.89948 0.00006 -0.00020 0.00028 0.00008 2.89956 R6 2.93889 -0.00015 -0.00056 0.00048 -0.00008 2.93881 R7 2.08112 -0.00011 0.00065 -0.00018 0.00047 2.08159 R8 2.88914 -0.00003 -0.00048 -0.00026 -0.00073 2.88841 R9 2.06275 -0.00008 0.00059 -0.00011 0.00048 2.06323 R10 2.06705 -0.00002 0.00015 -0.00003 0.00012 2.06716 R11 2.88357 -0.00014 0.00007 -0.00023 -0.00016 2.88341 R12 2.06981 -0.00004 0.00007 0.00000 0.00007 2.06988 R13 2.07051 -0.00017 0.00061 -0.00022 0.00039 2.07090 R14 2.87308 -0.00009 0.00017 -0.00051 -0.00034 2.87273 R15 2.07377 -0.00024 0.00049 -0.00034 0.00014 2.07391 R16 2.69085 0.00038 0.00102 0.00073 0.00175 2.69261 R17 2.06939 -0.00005 0.00035 -0.00001 0.00034 2.06973 R18 2.06424 -0.00016 0.00050 -0.00020 0.00031 2.06455 R19 1.81766 -0.00047 0.00115 -0.00043 0.00072 1.81838 R20 2.89869 0.00007 0.00000 -0.00024 -0.00023 2.89846 R21 2.89917 0.00003 0.00004 -0.00039 -0.00035 2.89883 R22 2.89557 0.00002 -0.00027 0.00012 -0.00015 2.89542 R23 2.06161 -0.00008 0.00043 -0.00003 0.00040 2.06202 R24 2.06745 -0.00008 0.00034 -0.00010 0.00024 2.06769 R25 2.06483 -0.00013 0.00041 -0.00011 0.00031 2.06514 R26 2.06108 -0.00002 0.00026 0.00004 0.00030 2.06138 R27 2.06525 -0.00015 0.00054 -0.00004 0.00050 2.06575 R28 2.06674 -0.00018 0.00022 -0.00044 -0.00022 2.06652 R29 2.06358 -0.00004 0.00053 0.00000 0.00053 2.06411 R30 2.06567 -0.00012 0.00017 -0.00024 -0.00007 2.06560 R31 2.06250 -0.00003 0.00019 -0.00007 0.00011 2.06261 A1 1.94823 -0.00001 -0.00028 -0.00010 -0.00039 1.94784 A2 1.93150 0.00003 -0.00001 0.00001 -0.00001 1.93150 A3 1.91597 -0.00001 0.00062 0.00044 0.00107 1.91704 A4 1.89306 0.00002 -0.00113 -0.00041 -0.00153 1.89152 A5 1.89893 0.00000 0.00135 0.00033 0.00168 1.90061 A6 1.87430 -0.00002 -0.00055 -0.00028 -0.00083 1.87346 A7 1.89607 -0.00003 -0.00088 -0.00059 -0.00148 1.89459 A8 1.99179 0.00004 0.00114 0.00089 0.00202 1.99381 A9 1.86664 0.00000 -0.00067 -0.00083 -0.00150 1.86514 A10 1.97933 -0.00007 -0.00179 -0.00051 -0.00229 1.97704 A11 1.87585 0.00003 0.00145 0.00039 0.00184 1.87769 A12 1.84677 0.00004 0.00092 0.00064 0.00157 1.84834 A13 1.94695 -0.00001 0.00007 0.00018 0.00023 1.94718 A14 1.93848 0.00002 0.00111 0.00048 0.00159 1.94007 A15 1.90300 -0.00001 -0.00126 -0.00049 -0.00175 1.90125 A16 1.90696 0.00002 0.00139 0.00075 0.00214 1.90910 A17 1.89395 0.00000 -0.00021 -0.00047 -0.00068 1.89327 A18 1.87247 -0.00001 -0.00117 -0.00051 -0.00169 1.87078 A19 1.94708 0.00002 -0.00061 -0.00065 -0.00126 1.94582 A20 1.91953 -0.00002 0.00049 0.00031 0.00081 1.92033 A21 1.92792 -0.00001 0.00083 0.00014 0.00098 1.92889 A22 1.89217 0.00000 -0.00087 0.00055 -0.00032 1.89185 A23 1.91362 0.00002 0.00012 -0.00019 -0.00006 1.91356 A24 1.86122 -0.00001 0.00003 -0.00014 -0.00011 1.86111 A25 1.92821 0.00009 0.00039 0.00027 0.00065 1.92886 A26 1.91131 0.00004 -0.00013 0.00050 0.00038 1.91169 A27 1.94550 -0.00009 0.00021 -0.00012 0.00010 1.94560 A28 1.90589 -0.00001 0.00007 -0.00001 0.00007 1.90596 A29 1.86306 0.00000 0.00030 -0.00039 -0.00009 1.86297 A30 1.90902 -0.00004 -0.00085 -0.00028 -0.00114 1.90788 A31 1.95767 -0.00002 0.00206 0.00046 0.00250 1.96017 A32 1.91302 0.00000 -0.00099 -0.00010 -0.00108 1.91194 A33 1.92707 0.00000 0.00011 -0.00006 0.00006 1.92713 A34 1.88795 0.00003 -0.00058 0.00014 -0.00043 1.88751 A35 1.90089 0.00001 -0.00015 -0.00028 -0.00043 1.90046 A36 1.87500 -0.00001 -0.00056 -0.00020 -0.00076 1.87424 A37 1.89812 0.00004 -0.00185 0.00019 -0.00166 1.89646 A38 1.91963 0.00007 0.00197 0.00121 0.00318 1.92281 A39 1.91314 -0.00004 -0.00020 -0.00029 -0.00049 1.91265 A40 1.95601 -0.00009 -0.00194 -0.00023 -0.00217 1.95383 A41 1.87806 -0.00001 -0.00043 -0.00096 -0.00139 1.87667 A42 1.89746 -0.00001 0.00023 -0.00022 0.00002 1.89748 A43 1.89775 0.00008 0.00040 0.00045 0.00086 1.89861 A44 1.95329 -0.00003 0.00019 -0.00065 -0.00046 1.95283 A45 1.93826 0.00004 -0.00011 0.00023 0.00012 1.93837 A46 1.92057 0.00000 -0.00048 -0.00028 -0.00076 1.91981 A47 1.88874 0.00000 -0.00003 0.00027 0.00024 1.88898 A48 1.87636 0.00001 0.00050 0.00040 0.00089 1.87726 A49 1.88418 -0.00002 -0.00004 0.00006 0.00002 1.88419 A50 1.95740 0.00006 0.00095 0.00056 0.00151 1.95890 A51 1.92239 0.00001 0.00002 0.00016 0.00017 1.92256 A52 1.93584 -0.00004 -0.00057 -0.00085 -0.00141 1.93442 A53 1.87346 0.00000 0.00013 0.00066 0.00079 1.87424 A54 1.88957 -0.00004 -0.00023 -0.00049 -0.00072 1.88884 A55 1.88251 0.00001 -0.00032 -0.00002 -0.00034 1.88217 A56 1.94835 0.00000 -0.00049 -0.00003 -0.00052 1.94783 A57 1.91660 0.00005 0.00055 0.00044 0.00099 1.91760 A58 1.94924 -0.00007 -0.00030 -0.00068 -0.00098 1.94825 A59 1.87968 -0.00001 0.00034 0.00015 0.00049 1.88018 A60 1.88925 0.00002 -0.00043 -0.00002 -0.00045 1.88880 A61 1.87800 0.00002 0.00037 0.00017 0.00054 1.87854 D1 0.98716 0.00002 0.00013 -0.00020 -0.00008 0.98709 D2 -3.06870 -0.00007 -0.00212 -0.00069 -0.00281 -3.07151 D3 -1.03272 0.00000 -0.00077 0.00007 -0.00071 -1.03344 D4 3.09741 0.00005 -0.00151 -0.00078 -0.00229 3.09512 D5 -0.95845 -0.00004 -0.00375 -0.00127 -0.00502 -0.96348 D6 1.07752 0.00003 -0.00241 -0.00051 -0.00293 1.07460 D7 -1.11993 0.00004 -0.00181 -0.00085 -0.00266 -1.12259 D8 1.10739 -0.00005 -0.00405 -0.00134 -0.00539 1.10200 D9 -3.13982 0.00002 -0.00271 -0.00058 -0.00329 3.14008 D10 -0.98139 0.00003 0.00271 0.00066 0.00338 -0.97801 D11 1.11603 0.00005 0.00265 0.00107 0.00372 1.11974 D12 -3.10498 0.00003 0.00142 0.00074 0.00216 -3.10282 D13 -3.11390 -0.00001 0.00368 0.00099 0.00467 -3.10922 D14 -1.01648 0.00001 0.00362 0.00140 0.00502 -1.01147 D15 1.04570 -0.00001 0.00239 0.00107 0.00346 1.04916 D16 1.13562 0.00000 0.00422 0.00137 0.00559 1.14122 D17 -3.05015 0.00002 0.00416 0.00178 0.00594 -3.04421 D18 -0.98796 0.00000 0.00293 0.00145 0.00438 -0.98359 D19 -1.00113 0.00000 -0.00349 -0.00114 -0.00462 -1.00576 D20 -3.13314 -0.00003 -0.00609 -0.00257 -0.00867 3.14138 D21 1.09030 -0.00002 -0.00453 -0.00193 -0.00646 1.08384 D22 3.04766 0.00002 -0.00291 -0.00145 -0.00436 3.04330 D23 0.91566 -0.00001 -0.00552 -0.00289 -0.00841 0.90725 D24 -1.14409 0.00001 -0.00396 -0.00224 -0.00620 -1.15029 D25 1.01279 0.00000 -0.00396 -0.00221 -0.00617 1.00662 D26 -1.11921 -0.00003 -0.00657 -0.00364 -0.01021 -1.12943 D27 3.10422 -0.00002 -0.00501 -0.00300 -0.00801 3.09621 D28 0.87859 0.00002 -0.02559 -0.01953 -0.04513 0.83347 D29 2.94013 0.00003 -0.02506 -0.02016 -0.04522 2.89491 D30 -1.23428 0.00004 -0.02596 -0.01994 -0.04590 -1.28018 D31 3.06245 -0.00004 -0.02737 -0.02004 -0.04741 3.01504 D32 -1.15920 -0.00004 -0.02684 -0.02066 -0.04751 -1.20671 D33 0.94957 -0.00002 -0.02774 -0.02044 -0.04818 0.90139 D34 -1.16886 -0.00002 -0.02599 -0.01942 -0.04542 -1.21428 D35 0.89268 -0.00002 -0.02546 -0.02005 -0.04551 0.84716 D36 3.00145 0.00000 -0.02636 -0.01983 -0.04619 2.95526 D37 1.00254 -0.00004 0.00226 0.00114 0.00339 1.00593 D38 -1.09769 -0.00004 0.00342 0.00066 0.00408 -1.09361 D39 3.13572 -0.00001 0.00258 0.00055 0.00313 3.13885 D40 -3.13059 -0.00001 0.00467 0.00240 0.00707 -3.12352 D41 1.05237 -0.00001 0.00584 0.00192 0.00776 1.06013 D42 -0.99742 0.00001 0.00500 0.00181 0.00681 -0.99060 D43 -1.09422 -0.00002 0.00392 0.00194 0.00585 -1.08836 D44 3.08874 -0.00002 0.00508 0.00146 0.00654 3.09528 D45 1.03895 0.00001 0.00424 0.00135 0.00559 1.04455 D46 -0.95114 0.00003 0.00208 -0.00009 0.00199 -0.94915 D47 -3.05102 -0.00005 0.00183 -0.00057 0.00126 -3.04977 D48 1.11730 0.00003 0.00285 -0.00048 0.00237 1.11967 D49 1.16508 0.00002 0.00174 0.00025 0.00199 1.16707 D50 -0.93481 -0.00006 0.00148 -0.00022 0.00125 -0.93355 D51 -3.04967 0.00003 0.00250 -0.00013 0.00237 -3.04730 D52 -3.09251 0.00002 0.00135 0.00030 0.00164 -3.09087 D53 1.09079 -0.00006 0.00109 -0.00018 0.00091 1.09170 D54 -1.02407 0.00002 0.00211 -0.00009 0.00202 -1.02205 D55 0.94261 -0.00004 -0.00368 -0.00043 -0.00412 0.93849 D56 -1.16932 -0.00004 -0.00335 -0.00070 -0.00404 -1.17336 D57 3.08111 -0.00004 -0.00228 -0.00039 -0.00267 3.07843 D58 3.04573 0.00007 -0.00355 0.00035 -0.00320 3.04254 D59 0.93381 0.00007 -0.00321 0.00009 -0.00313 0.93068 D60 -1.09895 0.00007 -0.00215 0.00039 -0.00176 -1.10071 D61 -1.17545 0.00002 -0.00435 -0.00021 -0.00456 -1.18001 D62 2.99581 0.00002 -0.00402 -0.00047 -0.00449 2.99132 D63 0.96305 0.00002 -0.00295 -0.00016 -0.00312 0.95993 D64 0.95629 0.00005 -0.01867 -0.00309 -0.02175 0.93454 D65 3.06333 0.00011 -0.01787 -0.00308 -0.02095 3.04237 D66 -1.15991 0.00008 -0.01807 -0.00345 -0.02152 -1.18143 D67 -1.24816 0.00002 -0.00531 -0.00147 -0.00679 -1.25495 D68 0.86472 0.00003 -0.00530 -0.00141 -0.00671 0.85802 D69 2.94994 0.00003 -0.00574 -0.00137 -0.00711 2.94284 D70 2.95195 0.00004 -0.00594 -0.00123 -0.00717 2.94478 D71 -1.21835 0.00005 -0.00592 -0.00117 -0.00709 -1.22544 D72 0.86687 0.00005 -0.00636 -0.00113 -0.00749 0.85938 D73 0.89948 -0.00005 -0.00631 -0.00113 -0.00743 0.89205 D74 3.01237 -0.00004 -0.00629 -0.00107 -0.00736 3.00501 D75 -1.18560 -0.00004 -0.00673 -0.00102 -0.00775 -1.19335 D76 1.11078 -0.00011 -0.02770 -0.02167 -0.04937 1.06141 D77 -3.08710 -0.00006 -0.02690 -0.02037 -0.04727 -3.13437 D78 -1.00431 -0.00007 -0.02765 -0.02083 -0.04849 -1.05280 D79 -3.08520 -0.00006 -0.02569 -0.02095 -0.04664 -3.13184 D80 -0.99988 -0.00001 -0.02490 -0.01965 -0.04455 -1.04443 D81 1.08290 -0.00002 -0.02565 -0.02011 -0.04576 1.03714 D82 -1.03292 -0.00003 -0.02543 -0.02149 -0.04692 -1.07984 D83 1.05239 0.00002 -0.02464 -0.02019 -0.04483 1.00756 D84 3.13518 0.00001 -0.02539 -0.02065 -0.04604 3.08913 D85 0.96066 0.00001 -0.01940 -0.01072 -0.03012 0.93053 D86 3.04411 0.00003 -0.01892 -0.01026 -0.02919 3.01492 D87 -1.15716 0.00004 -0.01829 -0.01019 -0.02848 -1.18565 D88 -1.16497 -0.00002 -0.02078 -0.01194 -0.03273 -1.19769 D89 0.91849 0.00000 -0.02030 -0.01149 -0.03179 0.88670 D90 3.00040 0.00001 -0.01967 -0.01142 -0.03109 2.96931 D91 3.07831 -0.00005 -0.02062 -0.01093 -0.03155 3.04675 D92 -1.12143 -0.00003 -0.02014 -0.01047 -0.03062 -1.15204 D93 0.96049 -0.00002 -0.01951 -0.01040 -0.02991 0.93057 Item Value Threshold Converged? Maximum Force 0.000472 0.000450 NO RMS Force 0.000069 0.000300 YES Maximum Displacement 0.160430 0.001800 NO RMS Displacement 0.034894 0.001200 NO Predicted change in Energy=-9.967539D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052286 -0.075598 0.019509 2 6 0 0.007820 -0.010566 1.551677 3 6 0 1.479696 0.055153 1.980153 4 6 0 2.271379 -1.142748 1.456202 5 6 0 2.195802 -1.240651 -0.064613 6 6 0 0.747420 -1.260662 -0.525866 7 1 0 0.293599 -2.197172 -0.184434 8 1 0 0.724126 -1.265803 -1.618118 9 1 0 2.693649 -2.160020 -0.398296 10 8 0 2.810459 -0.117997 -0.690781 11 1 0 3.705052 -0.026130 -0.348460 12 1 0 1.874215 -2.070292 1.882438 13 1 0 3.319485 -1.077156 1.769424 14 1 0 1.571978 0.103119 3.067003 15 1 0 1.926217 0.968852 1.577185 16 6 0 -0.865254 1.113873 2.177678 17 6 0 -2.272128 1.092820 1.567104 18 1 0 -2.273676 1.451092 0.536426 19 1 0 -2.690723 0.081948 1.578741 20 1 0 -2.938820 1.740184 2.142174 21 6 0 -1.012312 0.871600 3.685263 22 1 0 -0.050923 0.880993 4.200597 23 1 0 -1.630995 1.653289 4.133778 24 1 0 -1.494969 -0.090290 3.879356 25 6 0 -0.254787 2.501973 1.958334 26 1 0 -0.041033 2.685079 0.902938 27 1 0 -0.953257 3.272435 2.294979 28 1 0 0.672058 2.627300 2.520998 29 1 0 -0.406360 -0.959243 1.928286 30 1 0 -1.084132 -0.170835 -0.321637 31 1 0 0.348401 0.848886 -0.407437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534725 0.000000 3 C 2.491624 1.534383 0.000000 4 C 2.932970 2.532716 1.528481 0.000000 5 C 2.533441 2.985426 2.524477 1.525835 0.000000 6 C 1.530144 2.534942 2.923650 2.502987 1.520185 7 H 2.159237 2.806599 3.341442 2.777608 2.132525 8 H 2.168231 3.483721 3.906836 3.443918 2.140056 9 H 3.472685 3.954267 3.469538 2.156923 1.097469 10 O 2.949851 3.590953 2.989113 2.439315 1.424865 11 H 3.775638 4.156957 3.221995 2.561065 1.957924 12 H 3.340766 2.799161 2.163958 1.095334 2.140731 13 H 3.928633 3.485994 2.170565 1.095872 2.157101 14 H 3.457946 2.180763 1.091814 2.153143 3.464374 15 H 2.726115 2.154102 1.093896 2.143041 2.765877 16 C 2.594888 1.555152 2.580444 3.930818 4.465614 17 C 2.947532 2.532955 3.914530 5.064930 5.298111 18 H 2.744550 2.893511 4.256853 5.313334 5.251948 19 H 3.068774 2.700264 4.189779 5.112470 5.322406 20 H 4.016820 3.478002 4.731687 5.993999 6.334005 21 C 3.905967 2.524098 3.127953 4.450723 5.367976 22 H 4.289121 2.795551 2.820493 4.125569 5.266988 23 H 4.733770 3.481576 4.107133 5.496886 6.375402 24 H 4.120676 2.771790 3.532246 4.600514 5.522682 25 C 3.231705 2.558747 2.999306 4.462918 4.909677 26 H 2.898605 2.773040 3.223278 4.506175 4.620708 27 H 4.147148 3.500609 4.045897 5.531335 5.987670 28 H 3.753369 2.887756 2.749678 4.231416 4.895735 29 H 2.132985 1.101529 2.142171 2.725220 3.289693 30 H 1.090943 2.174248 3.452901 3.919794 3.459557 31 H 1.094305 2.166283 2.758700 3.337304 2.810086 6 7 8 9 10 6 C 0.000000 7 H 1.095253 0.000000 8 H 1.092512 1.763023 0.000000 9 H 2.147773 2.409846 2.483266 0.000000 10 O 2.364109 3.303625 2.555426 2.066169 0.000000 11 H 3.209848 4.047016 3.469113 2.361971 0.962247 12 H 2.779405 2.605072 3.771445 2.425133 3.362955 13 H 3.452180 3.771999 4.271640 2.502653 2.689182 14 H 3.930458 4.182993 4.954105 4.288151 3.962785 15 H 3.283765 3.973971 4.080278 3.779063 2.665857 16 C 3.943130 4.229128 4.753635 5.479033 4.822491 17 C 4.363149 4.524919 4.968529 6.253216 5.691820 18 H 4.196319 4.518890 4.583710 6.211937 5.460450 19 H 4.248859 4.148416 4.868011 6.158455 5.954302 20 H 5.450860 5.600393 6.049208 7.306866 6.673280 21 C 5.037539 5.108553 5.975747 6.292878 5.894288 22 H 5.250094 5.368639 6.250350 6.158754 5.754222 23 H 5.988343 6.097300 6.866731 7.333728 6.792668 24 H 5.079770 4.914501 6.043876 6.334557 6.278824 25 C 4.618776 5.193664 5.286342 5.998430 4.824705 26 H 4.269896 5.013056 4.748754 5.713728 4.304438 27 H 5.603431 6.133412 6.222664 7.075679 5.880081 28 H 4.940172 5.544197 5.682538 5.960498 4.735497 29 H 2.728539 2.546762 3.734830 4.057697 4.232627 30 H 2.141032 2.454182 2.479842 4.270172 3.912404 31 H 2.150217 3.054701 2.465528 3.814943 2.660240 11 12 13 14 15 11 H 0.000000 12 H 3.536590 0.000000 13 H 2.395568 1.757242 0.000000 14 H 4.028907 2.493643 2.475992 0.000000 15 H 2.803989 3.054878 2.482801 1.759129 0.000000 16 C 5.344967 4.210791 4.741235 2.784353 2.859008 17 C 6.375587 5.224641 6.001322 4.243390 4.200186 18 H 6.221768 5.605077 6.260653 4.796864 4.353715 19 H 6.680698 5.055989 6.123927 4.515085 4.701354 20 H 7.311918 6.144306 6.873334 4.886982 4.958099 21 C 6.271392 4.498549 5.121772 2.766110 3.617789 22 H 5.968596 4.217831 4.593974 2.126954 3.286197 23 H 7.168284 5.587494 6.128030 3.714845 4.433777 24 H 6.702146 4.388564 5.348335 3.178599 4.257497 25 C 5.233825 5.044206 5.061746 3.212588 2.693049 26 H 4.790595 5.219306 5.118426 3.735171 2.696315 27 H 6.290322 6.058839 6.119761 4.125216 3.756740 28 H 4.947072 4.890840 4.614837 2.734862 2.283450 29 H 4.791448 2.537233 3.731093 2.517758 3.046593 30 H 4.791445 4.149422 4.958407 4.314262 3.737193 31 H 3.469328 4.011637 4.156404 3.758329 2.538231 16 17 18 19 20 16 C 0.000000 17 C 1.533799 0.000000 18 H 2.188853 1.091172 0.000000 19 H 2.180810 1.094175 1.770565 0.000000 20 H 2.166380 1.092823 1.761935 1.768828 0.000000 21 C 1.533993 2.474404 3.441224 2.806786 2.616676 22 H 2.193073 3.451653 4.323400 3.805409 3.649008 23 H 2.168792 2.704254 3.659899 3.181249 2.384207 24 H 2.177673 2.711132 3.762635 2.598523 2.907429 25 C 1.532189 2.491673 2.683670 3.454619 2.796095 26 H 2.184718 2.820317 2.577160 3.775428 3.290243 27 H 2.163538 2.649518 2.855400 3.702836 2.512688 28 H 2.184413 3.454385 3.741569 4.321453 3.737502 29 H 2.137893 2.796874 3.351695 2.534675 3.707561 30 H 2.818680 2.564274 2.186763 2.501294 3.627978 31 H 2.868099 3.290211 2.851108 3.710710 4.254497 21 22 23 24 25 21 C 0.000000 22 H 1.090837 0.000000 23 H 1.093148 1.759981 0.000000 24 H 1.093555 1.769704 1.767286 0.000000 25 C 2.492838 2.774325 2.710493 3.456617 0.000000 26 H 3.460263 3.758907 3.745784 4.321535 1.092281 27 H 2.774957 3.188194 2.542075 3.756544 1.093071 28 H 2.697239 2.528507 2.975536 3.731815 1.091485 29 H 2.608856 2.945538 3.631700 2.397253 3.464663 30 H 4.140903 4.756518 4.845329 4.221803 3.609707 31 H 4.313032 4.625415 5.018735 4.759901 2.948458 26 27 28 29 30 26 H 0.000000 27 H 1.764913 0.000000 28 H 1.769167 1.763217 0.000000 29 H 3.803404 4.282600 3.791778 0.000000 30 H 3.277787 4.326652 4.358249 2.478532 0.000000 31 H 2.289181 3.856288 3.441401 3.048704 1.760495 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 0.389782 1.259611 -0.000179 2 6 0 -0.399078 0.018414 -0.438938 3 6 0 0.394688 -1.231733 -0.037194 4 6 0 1.793263 -1.231431 -0.653833 5 6 0 2.580546 0.012630 -0.252996 6 6 0 1.799269 1.270872 -0.595629 7 1 0 1.735651 1.346467 -1.686417 8 1 0 2.356274 2.140862 -0.240038 9 1 0 3.539945 0.027150 -0.785705 10 8 0 2.820543 0.048139 1.151064 11 1 0 3.235860 -0.779268 1.413416 12 1 0 1.721464 -1.257874 -1.746491 13 1 0 2.345459 -2.129246 -0.353925 14 1 0 -0.130383 -2.143007 -0.330349 15 1 0 0.495960 -1.253113 1.051794 16 6 0 -1.874626 -0.006572 0.051601 17 6 0 -2.547758 1.342989 -0.227896 18 1 0 -2.177522 2.127151 0.434427 19 1 0 -2.379016 1.659975 -1.261465 20 1 0 -3.626392 1.261969 -0.072180 21 6 0 -2.654414 -1.079966 -0.718393 22 1 0 -2.243393 -2.078669 -0.564837 23 1 0 -3.695522 -1.100515 -0.385762 24 1 0 -2.649648 -0.869483 -1.791490 25 6 0 -1.974581 -0.304669 1.551185 26 1 0 -1.356064 0.377343 2.138871 27 1 0 -3.008775 -0.187533 1.885138 28 1 0 -1.667172 -1.326778 1.779513 29 1 0 -0.447157 0.042757 -1.539148 30 1 0 -0.122355 2.171206 -0.311415 31 1 0 0.465894 1.284635 1.091189 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9851013 0.6777693 0.6313477 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 700.1344305259 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= 3.19D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/124646/Gau-30612.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 -0.011095 -0.000416 0.000880 Ang= -1.28 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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(RM062X) = -468.266468072 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0043 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 -0.000191526 0.000153060 -0.000159675 2 6 -0.000221323 -0.000333863 0.000241399 3 6 0.000105720 0.000111267 0.000219753 4 6 0.000225093 -0.000038677 -0.000135010 5 6 -0.000150096 -0.000352694 -0.000037880 6 6 0.000133840 -0.000265906 -0.000320213 7 1 0.000016436 0.000119573 -0.000045916 8 1 -0.000007473 0.000008529 0.000245803 9 1 -0.000026195 0.000344907 0.000041147 10 8 0.000695700 0.000099583 0.000768419 11 1 -0.000657324 -0.000132850 -0.000579688 12 1 0.000041635 0.000088370 0.000050343 13 1 -0.000279923 -0.000004177 -0.000059172 14 1 -0.000085708 -0.000008718 -0.000078488 15 1 0.000012898 -0.000058640 0.000045748 16 6 -0.000062072 0.000032846 0.000054610 17 6 -0.000251553 -0.000077304 -0.000025701 18 1 0.000084009 -0.000070137 0.000044635 19 1 -0.000024814 0.000233117 0.000034474 20 1 0.000148308 -0.000082315 -0.000127327 21 6 -0.000203015 0.000015378 0.000223550 22 1 0.000035465 -0.000129494 -0.000123040 23 1 0.000159436 -0.000205333 -0.000119570 24 1 0.000132046 0.000136560 -0.000050677 25 6 -0.000071532 0.000228375 -0.000192358 26 1 -0.000009216 0.000024520 0.000051522 27 1 0.000119519 -0.000112094 -0.000005024 28 1 0.000035353 0.000013519 -0.000020957 29 1 0.000170090 0.000200574 -0.000061669 30 1 0.000132325 0.000096320 0.000052133 31 1 -0.000006105 -0.000034297 0.000068829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000768419 RMS 0.000197861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000831504 RMS 0.000104873 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 2 3 4 5 6 7 8 DE= -8.90D-06 DEPred=-9.97D-06 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 6.4801D-01 6.7392D-01 Trust test= 8.93D-01 RLast= 2.25D-01 DXMaxT set to 6.48D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00085 0.00341 0.00367 0.00394 0.00572 Eigenvalues --- 0.00614 0.00720 0.00984 0.01921 0.02049 Eigenvalues --- 0.03575 0.03854 0.03955 0.04329 0.04413 Eigenvalues --- 0.04816 0.04874 0.04915 0.05008 0.05240 Eigenvalues --- 0.05379 0.05418 0.05453 0.05552 0.05598 Eigenvalues --- 0.05615 0.05629 0.06013 0.06374 0.06539 Eigenvalues --- 0.06609 0.07801 0.08142 0.08214 0.08255 Eigenvalues --- 0.08314 0.08917 0.09465 0.12139 0.13421 Eigenvalues --- 0.14171 0.14992 0.15781 0.15904 0.15969 Eigenvalues --- 0.15990 0.16000 0.16000 0.16030 0.16077 Eigenvalues --- 0.16111 0.16205 0.16695 0.17090 0.20733 Eigenvalues --- 0.21260 0.26733 0.28147 0.28499 0.29247 Eigenvalues --- 0.29390 0.29485 0.29588 0.29866 0.30532 Eigenvalues --- 0.32393 0.33098 0.33550 0.34046 0.34073 Eigenvalues --- 0.34111 0.34206 0.34278 0.34282 0.34313 Eigenvalues --- 0.34333 0.34340 0.34369 0.34465 0.34474 Eigenvalues --- 0.34582 0.34619 0.34904 0.35275 0.35635 Eigenvalues --- 0.40335 0.70942 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.11489032D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.53328 -0.06607 -0.52010 0.66647 0.38642 Iteration 1 RMS(Cart)= 0.04367237 RMS(Int)= 0.00076047 Iteration 2 RMS(Cart)= 0.00092966 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90021 0.00001 0.00030 0.00002 0.00032 2.90053 R2 2.89155 0.00010 0.00017 -0.00011 0.00006 2.89161 R3 2.06158 -0.00015 -0.00042 0.00016 -0.00026 2.06133 R4 2.06794 -0.00006 -0.00074 0.00007 -0.00066 2.06727 R5 2.89956 0.00002 0.00029 0.00024 0.00053 2.90010 R6 2.93881 -0.00016 0.00008 -0.00023 -0.00015 2.93866 R7 2.08159 -0.00026 -0.00099 0.00031 -0.00068 2.08090 R8 2.88841 0.00001 0.00081 -0.00006 0.00076 2.88917 R9 2.06323 -0.00009 -0.00096 0.00024 -0.00072 2.06251 R10 2.06716 -0.00006 -0.00026 0.00006 -0.00019 2.06697 R11 2.88341 -0.00005 -0.00047 -0.00037 -0.00084 2.88257 R12 2.06988 -0.00008 -0.00013 0.00010 -0.00003 2.06985 R13 2.07090 -0.00028 -0.00107 0.00025 -0.00083 2.07007 R14 2.87273 -0.00004 -0.00026 -0.00007 -0.00033 2.87241 R15 2.07391 -0.00031 -0.00098 0.00001 -0.00098 2.07294 R16 2.69261 -0.00008 -0.00083 0.00175 0.00093 2.69353 R17 2.06973 -0.00012 -0.00057 0.00019 -0.00038 2.06934 R18 2.06455 -0.00025 -0.00090 0.00021 -0.00069 2.06386 R19 1.81838 -0.00083 -0.00188 0.00064 -0.00124 1.81714 R20 2.89846 0.00008 0.00034 -0.00002 0.00033 2.89879 R21 2.89883 -0.00005 0.00035 -0.00008 0.00027 2.89910 R22 2.89542 0.00018 0.00039 0.00000 0.00038 2.89580 R23 2.06202 -0.00007 -0.00080 0.00022 -0.00059 2.06143 R24 2.06769 -0.00020 -0.00055 0.00010 -0.00046 2.06723 R25 2.06514 -0.00021 -0.00078 0.00022 -0.00056 2.06458 R26 2.06138 -0.00003 -0.00051 0.00017 -0.00034 2.06104 R27 2.06575 -0.00029 -0.00105 0.00015 -0.00090 2.06485 R28 2.06652 -0.00019 -0.00024 0.00015 -0.00009 2.06643 R29 2.06411 -0.00004 -0.00092 0.00033 -0.00059 2.06352 R30 2.06560 -0.00015 -0.00027 0.00015 -0.00012 2.06548 R31 2.06261 0.00001 -0.00030 0.00034 0.00004 2.06264 A1 1.94784 -0.00003 0.00044 -0.00008 0.00037 1.94821 A2 1.93150 0.00002 0.00033 0.00031 0.00064 1.93214 A3 1.91704 -0.00005 -0.00144 -0.00017 -0.00161 1.91542 A4 1.89152 0.00004 0.00226 -0.00012 0.00214 1.89366 A5 1.90061 0.00003 -0.00245 0.00033 -0.00212 1.89849 A6 1.87346 -0.00001 0.00087 -0.00028 0.00059 1.87405 A7 1.89459 0.00005 0.00157 -0.00035 0.00122 1.89581 A8 1.99381 -0.00006 -0.00252 0.00022 -0.00230 1.99152 A9 1.86514 0.00005 0.00171 0.00011 0.00181 1.86695 A10 1.97704 -0.00006 0.00303 -0.00013 0.00289 1.97993 A11 1.87769 -0.00004 -0.00257 -0.00023 -0.00280 1.87489 A12 1.84834 0.00007 -0.00143 0.00040 -0.00103 1.84730 A13 1.94718 -0.00004 -0.00019 0.00025 0.00007 1.94725 A14 1.94007 -0.00002 -0.00189 0.00024 -0.00165 1.93842 A15 1.90125 0.00002 0.00232 -0.00014 0.00219 1.90343 A16 1.90910 0.00006 -0.00263 -0.00008 -0.00271 1.90639 A17 1.89327 -0.00002 0.00052 0.00014 0.00065 1.89393 A18 1.87078 0.00000 0.00203 -0.00044 0.00159 1.87237 A19 1.94582 -0.00001 0.00157 0.00015 0.00172 1.94754 A20 1.92033 -0.00001 -0.00113 -0.00018 -0.00131 1.91903 A21 1.92889 -0.00004 -0.00141 0.00035 -0.00106 1.92783 A22 1.89185 0.00003 0.00101 -0.00053 0.00048 1.89233 A23 1.91356 0.00004 0.00004 0.00026 0.00030 1.91386 A24 1.86111 -0.00001 -0.00012 -0.00009 -0.00020 1.86091 A25 1.92886 0.00009 -0.00011 0.00071 0.00060 1.92946 A26 1.91169 0.00004 0.00077 0.00048 0.00124 1.91293 A27 1.94560 -0.00009 -0.00114 -0.00060 -0.00174 1.94386 A28 1.90596 -0.00004 0.00066 0.00070 0.00136 1.90732 A29 1.86297 0.00001 -0.00053 -0.00007 -0.00060 1.86237 A30 1.90788 -0.00001 0.00035 -0.00121 -0.00087 1.90701 A31 1.96017 -0.00005 -0.00368 0.00024 -0.00343 1.95674 A32 1.91194 0.00002 0.00146 -0.00057 0.00090 1.91283 A33 1.92713 -0.00002 0.00006 0.00030 0.00036 1.92748 A34 1.88751 0.00001 0.00113 0.00010 0.00123 1.88875 A35 1.90046 0.00004 0.00036 0.00010 0.00047 1.90093 A36 1.87424 -0.00001 0.00087 -0.00021 0.00067 1.87490 A37 1.89646 0.00027 0.00229 -0.00124 0.00105 1.89751 A38 1.92281 0.00011 -0.00393 0.00108 -0.00286 1.91995 A39 1.91265 -0.00021 0.00044 -0.00001 0.00043 1.91307 A40 1.95383 0.00000 0.00264 -0.00067 0.00197 1.95581 A41 1.87667 0.00010 0.00157 -0.00040 0.00117 1.87784 A42 1.89748 -0.00013 -0.00010 -0.00046 -0.00057 1.89691 A43 1.89861 0.00014 -0.00063 0.00047 -0.00015 1.89845 A44 1.95283 -0.00012 0.00028 0.00005 0.00033 1.95316 A45 1.93837 0.00014 0.00010 0.00016 0.00026 1.93863 A46 1.91981 -0.00002 0.00096 -0.00021 0.00075 1.92056 A47 1.88898 0.00000 -0.00016 0.00007 -0.00009 1.88889 A48 1.87726 0.00005 -0.00116 0.00016 -0.00100 1.87626 A49 1.88419 -0.00005 -0.00009 -0.00024 -0.00033 1.88386 A50 1.95890 -0.00016 -0.00151 0.00002 -0.00149 1.95742 A51 1.92256 0.00006 -0.00006 0.00030 0.00024 1.92280 A52 1.93442 -0.00002 0.00134 -0.00045 0.00089 1.93531 A53 1.87424 0.00009 -0.00060 0.00040 -0.00020 1.87405 A54 1.88884 0.00001 0.00039 -0.00027 0.00012 1.88896 A55 1.88217 0.00002 0.00046 0.00002 0.00047 1.88264 A56 1.94783 0.00003 0.00078 0.00009 0.00087 1.94870 A57 1.91760 -0.00002 -0.00085 0.00001 -0.00084 1.91676 A58 1.94825 0.00003 0.00077 0.00013 0.00090 1.94915 A59 1.88018 0.00000 -0.00068 0.00002 -0.00066 1.87951 A60 1.88880 -0.00003 0.00059 -0.00023 0.00036 1.88916 A61 1.87854 -0.00001 -0.00070 -0.00002 -0.00072 1.87783 D1 0.98709 0.00002 0.00053 0.00059 0.00113 0.98821 D2 -3.07151 -0.00007 0.00393 0.00029 0.00423 -3.06728 D3 -1.03344 0.00001 0.00186 0.00098 0.00284 -1.03059 D4 3.09512 0.00007 0.00393 0.00060 0.00454 3.09966 D5 -0.96348 -0.00002 0.00733 0.00031 0.00764 -0.95583 D6 1.07460 0.00007 0.00526 0.00099 0.00625 1.08085 D7 -1.12259 0.00004 0.00430 0.00035 0.00465 -1.11794 D8 1.10200 -0.00005 0.00770 0.00005 0.00775 1.10976 D9 3.14008 0.00003 0.00563 0.00073 0.00637 -3.13674 D10 -0.97801 0.00006 -0.00476 0.00023 -0.00453 -0.98254 D11 1.11974 0.00006 -0.00472 0.00013 -0.00459 1.11515 D12 -3.10282 0.00005 -0.00273 -0.00029 -0.00302 -3.10583 D13 -3.10922 0.00001 -0.00699 -0.00003 -0.00702 -3.11624 D14 -1.01147 0.00001 -0.00696 -0.00013 -0.00709 -1.01855 D15 1.04916 0.00001 -0.00496 -0.00055 -0.00551 1.04365 D16 1.14122 -0.00001 -0.00792 0.00018 -0.00774 1.13348 D17 -3.04421 -0.00001 -0.00789 0.00008 -0.00781 -3.05202 D18 -0.98359 -0.00002 -0.00590 -0.00033 -0.00623 -0.98981 D19 -1.00576 -0.00003 0.00607 -0.00047 0.00560 -1.00016 D20 3.14138 -0.00006 0.01092 -0.00071 0.01020 -3.13160 D21 1.08384 -0.00006 0.00811 -0.00023 0.00788 1.09172 D22 3.04330 0.00007 0.00583 -0.00038 0.00546 3.04875 D23 0.90725 0.00003 0.01069 -0.00062 0.01006 0.91732 D24 -1.15029 0.00004 0.00788 -0.00014 0.00774 -1.14256 D25 1.00662 0.00004 0.00752 -0.00064 0.00688 1.01350 D26 -1.12943 0.00001 0.01237 -0.00089 0.01149 -1.11794 D27 3.09621 0.00001 0.00957 -0.00041 0.00916 3.10537 D28 0.83347 0.00004 0.05605 0.00205 0.05809 0.89156 D29 2.89491 0.00009 0.05588 0.00220 0.05807 2.95298 D30 -1.28018 0.00013 0.05712 0.00234 0.05946 -1.22072 D31 3.01504 -0.00001 0.05866 0.00164 0.06030 3.07533 D32 -1.20671 0.00005 0.05849 0.00179 0.06028 -1.14643 D33 0.90139 0.00009 0.05974 0.00193 0.06167 0.96306 D34 -1.21428 -0.00004 0.05627 0.00153 0.05781 -1.15647 D35 0.84716 0.00002 0.05610 0.00168 0.05778 0.90495 D36 2.95526 0.00005 0.05735 0.00183 0.05918 3.01444 D37 1.00593 -0.00003 -0.00498 -0.00071 -0.00568 1.00025 D38 -1.09361 -0.00006 -0.00651 -0.00003 -0.00654 -1.10014 D39 3.13885 -0.00001 -0.00483 -0.00002 -0.00485 3.13400 D40 -3.12352 -0.00004 -0.00935 -0.00029 -0.00964 -3.13316 D41 1.06013 -0.00006 -0.01088 0.00039 -0.01049 1.04964 D42 -0.99060 -0.00002 -0.00920 0.00039 -0.00880 -0.99941 D43 -1.08836 -0.00002 -0.00808 -0.00079 -0.00886 -1.09723 D44 3.09528 -0.00004 -0.00961 -0.00010 -0.00971 3.08557 D45 1.04455 0.00000 -0.00793 -0.00010 -0.00803 1.03652 D46 -0.94915 -0.00002 -0.00232 0.00160 -0.00071 -0.94986 D47 -3.04977 -0.00006 -0.00356 -0.00001 -0.00358 -3.05334 D48 1.11967 -0.00001 -0.00378 0.00159 -0.00219 1.11748 D49 1.16707 -0.00002 -0.00206 0.00112 -0.00094 1.16613 D50 -0.93355 -0.00006 -0.00331 -0.00049 -0.00380 -0.93736 D51 -3.04730 -0.00001 -0.00352 0.00111 -0.00241 -3.04971 D52 -3.09087 0.00001 -0.00162 0.00087 -0.00075 -3.09162 D53 1.09170 -0.00003 -0.00286 -0.00075 -0.00361 1.08808 D54 -1.02205 0.00002 -0.00307 0.00085 -0.00222 -1.02427 D55 0.93849 -0.00001 0.00547 -0.00124 0.00423 0.94272 D56 -1.17336 -0.00002 0.00519 -0.00076 0.00444 -1.16893 D57 3.07843 -0.00004 0.00335 -0.00062 0.00272 3.08115 D58 3.04254 0.00007 0.00678 0.00023 0.00702 3.04955 D59 0.93068 0.00006 0.00650 0.00072 0.00722 0.93791 D60 -1.10071 0.00004 0.00465 0.00085 0.00551 -1.09520 D61 -1.18001 0.00004 0.00724 -0.00087 0.00637 -1.17364 D62 2.99132 0.00003 0.00697 -0.00039 0.00658 2.99790 D63 0.95993 0.00001 0.00512 -0.00026 0.00487 0.96480 D64 0.93454 0.00013 0.03689 0.00264 0.03952 0.97406 D65 3.04237 0.00020 0.03575 0.00310 0.03886 3.08123 D66 -1.18143 0.00015 0.03643 0.00325 0.03968 -1.14176 D67 -1.25495 -0.00001 0.01210 0.00493 0.01703 -1.23792 D68 0.85802 0.00000 0.01216 0.00517 0.01733 0.87535 D69 2.94284 0.00001 0.01273 0.00484 0.01757 2.96041 D70 2.94478 0.00013 0.01287 0.00457 0.01744 2.96222 D71 -1.22544 0.00014 0.01294 0.00481 0.01774 -1.20770 D72 0.85938 0.00015 0.01351 0.00448 0.01798 0.87736 D73 0.89205 -0.00003 0.01280 0.00448 0.01728 0.90933 D74 3.00501 -0.00002 0.01287 0.00472 0.01758 3.02259 D75 -1.19335 0.00000 0.01344 0.00439 0.01782 -1.17553 D76 1.06141 -0.00011 0.05532 -0.00635 0.04897 1.11037 D77 -3.13437 -0.00006 0.05354 -0.00563 0.04791 -3.08646 D78 -1.05280 0.00000 0.05492 -0.00571 0.04922 -1.00359 D79 -3.13184 -0.00004 0.05176 -0.00530 0.04646 -3.08538 D80 -1.04443 0.00002 0.04998 -0.00458 0.04540 -0.99903 D81 1.03714 0.00007 0.05136 -0.00465 0.04671 1.08385 D82 -1.07984 -0.00006 0.05217 -0.00582 0.04635 -1.03349 D83 1.00756 -0.00001 0.05039 -0.00510 0.04530 1.05286 D84 3.08913 0.00004 0.05177 -0.00517 0.04660 3.13574 D85 0.93053 0.00009 0.03908 0.00010 0.03918 0.96971 D86 3.01492 0.00010 0.03817 0.00018 0.03835 3.05327 D87 -1.18565 0.00009 0.03723 0.00025 0.03748 -1.14817 D88 -1.19769 0.00004 0.04238 -0.00050 0.04188 -1.15581 D89 0.88670 0.00005 0.04147 -0.00042 0.04105 0.92775 D90 2.96931 0.00004 0.04053 -0.00035 0.04018 3.00949 D91 3.04675 -0.00008 0.04091 -0.00003 0.04088 3.08764 D92 -1.15204 -0.00007 0.04000 0.00005 0.04005 -1.11199 D93 0.93057 -0.00008 0.03906 0.00012 0.03918 0.96975 Item Value Threshold Converged? Maximum Force 0.000832 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.182235 0.001800 NO RMS Displacement 0.043660 0.001200 NO Predicted change in Energy=-3.985083D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031809 -0.045788 0.010861 2 6 0 0.002706 -0.009358 1.544933 3 6 0 1.467479 0.025470 2.001467 4 6 0 2.252449 -1.171191 1.463596 5 6 0 2.198453 -1.239080 -0.059326 6 6 0 0.757415 -1.234038 -0.542876 7 1 0 0.285793 -2.169210 -0.223249 8 1 0 0.750462 -1.220833 -1.634923 9 1 0 2.693196 -2.155203 -0.404651 10 8 0 2.833653 -0.109368 -0.652546 11 1 0 3.735023 -0.053404 -0.322309 12 1 0 1.838065 -2.101622 1.866468 13 1 0 3.295941 -1.124158 1.793578 14 1 0 1.538657 0.041916 3.090452 15 1 0 1.935217 0.942354 1.631432 16 6 0 -0.868020 1.115488 2.173271 17 6 0 -2.287484 1.065856 1.593851 18 1 0 -2.313647 1.390110 0.552624 19 1 0 -2.699082 0.053728 1.647448 20 1 0 -2.946590 1.727577 2.160700 21 6 0 -0.977487 0.896601 3.687760 22 1 0 -0.010062 0.973780 4.185417 23 1 0 -1.633372 1.649877 4.130840 24 1 0 -1.398904 -0.087680 3.909933 25 6 0 -0.281705 2.507953 1.917340 26 1 0 -0.132492 2.692617 0.851493 27 1 0 -0.965249 3.272962 2.294425 28 1 0 0.675467 2.641855 2.424563 29 1 0 -0.430470 -0.957907 1.898744 30 1 0 -1.058849 -0.113963 -0.350252 31 1 0 0.394945 0.878092 -0.390465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534892 0.000000 3 C 2.493081 1.534665 0.000000 4 C 2.931689 2.533341 1.528882 0.000000 5 C 2.530403 2.984487 2.525921 1.525390 0.000000 6 C 1.530175 2.535423 2.926471 2.502999 1.520012 7 H 2.159768 2.805631 3.341012 2.776549 2.133138 8 H 2.168245 3.484005 3.910335 3.443726 2.139981 9 H 3.471013 3.955282 3.470896 2.157054 1.096951 10 O 2.941941 3.585132 2.988042 2.437892 1.425355 11 H 3.781545 4.173574 3.247755 2.576223 1.958580 12 H 3.341580 2.801695 2.163349 1.095319 2.140686 13 H 3.926178 3.485684 2.169823 1.095434 2.156604 14 H 3.458025 2.179542 1.091432 2.151230 3.463724 15 H 2.733471 2.155884 1.093793 2.143800 2.772473 16 C 2.593035 1.555073 2.583063 3.933175 4.464497 17 C 2.971478 2.530504 3.917692 5.062839 5.307481 18 H 2.749926 2.882478 4.272974 5.314072 5.257962 19 H 3.130921 2.704469 4.181670 5.104106 5.345117 20 H 4.032689 3.477709 4.733554 5.993231 6.340428 21 C 3.911776 2.524530 3.095208 4.433414 5.356153 22 H 4.297313 2.817602 2.802152 4.138619 5.271824 23 H 4.734396 3.480910 4.097341 5.492925 6.370749 24 H 4.132004 2.750249 3.445460 4.526692 5.479207 25 C 3.196671 2.560553 3.038000 4.490425 4.909037 26 H 2.866297 2.792813 3.316025 4.581661 4.660594 27 H 4.135224 3.503184 4.068194 5.549266 5.992301 28 H 3.680981 2.873202 2.766183 4.236703 4.852922 29 H 2.134243 1.101167 2.140045 2.726334 3.290035 30 H 1.090808 2.174757 3.454325 3.920774 3.458402 31 H 1.093954 2.164990 2.756562 3.329778 2.800841 6 7 8 9 10 6 C 0.000000 7 H 1.095050 0.000000 8 H 1.092150 1.762997 0.000000 9 H 2.148231 2.414268 2.482102 0.000000 10 O 2.363826 3.304365 2.557363 2.065580 0.000000 11 H 3.210716 4.047670 3.463157 2.347285 0.961591 12 H 2.779468 2.604042 3.770731 2.427365 3.362395 13 H 3.451841 3.771036 4.271233 2.501713 2.688313 14 H 3.929309 4.176046 4.954287 4.286728 3.963576 15 H 3.294164 3.980235 4.092933 3.783520 2.670179 16 C 3.942051 4.226563 4.751866 5.479540 4.815381 17 C 4.373388 4.515447 4.988291 6.259106 5.714323 18 H 4.185414 4.475246 4.581610 6.209194 5.495048 19 H 4.289899 4.165386 4.929282 6.177957 5.993974 20 H 5.458950 5.596111 6.063668 7.311921 6.685800 21 C 5.044580 5.127481 5.983335 6.287706 5.863021 22 H 5.274489 5.422384 6.266664 6.177933 5.715400 23 H 5.989695 6.101370 6.867872 7.332701 6.777170 24 H 5.078518 4.924851 6.053861 6.295678 6.223440 25 C 4.597274 5.174942 5.252408 5.998891 4.812497 26 H 4.260847 4.996738 4.719848 5.750110 4.348708 27 H 5.597401 6.125440 6.211090 7.080551 5.878473 28 H 4.882106 5.505370 5.604054 5.923466 4.657853 29 H 2.729253 2.546201 3.735041 4.061580 4.228899 30 H 2.142542 2.459316 2.479748 4.271705 3.904225 31 H 2.148420 3.053838 2.465879 3.805659 2.644061 11 12 13 14 15 11 H 0.000000 12 H 3.547448 0.000000 13 H 2.411697 1.756744 0.000000 14 H 4.059562 2.486471 2.475814 0.000000 15 H 2.836889 3.054582 2.479583 1.759770 0.000000 16 C 5.364907 4.215071 4.743284 2.790317 2.860368 17 C 6.418334 5.208397 6.000890 4.234103 4.224674 18 H 6.279781 5.581675 6.271282 4.806084 4.406491 19 H 6.729720 5.027844 6.111389 4.476699 4.718755 20 H 7.347188 6.135329 6.872871 4.880915 4.972800 21 C 6.260265 4.498197 5.092502 2.723645 3.565729 22 H 5.949820 4.272142 4.588234 2.113256 3.210598 23 H 7.179928 5.590349 6.120146 3.705363 4.413894 24 H 6.653589 4.325469 5.253076 3.052475 4.167601 25 C 5.264093 5.073873 5.099715 3.281958 2.729026 26 H 4.886319 5.281855 5.216267 3.851220 2.819068 27 H 6.324916 6.076831 6.143553 4.164476 3.779418 28 H 4.916362 4.915657 4.631185 2.819253 2.259277 29 H 4.806509 2.540743 3.731599 2.509437 3.046133 30 H 4.794336 4.154124 4.957892 4.313906 3.742634 31 H 3.468206 4.006874 4.146664 3.758198 2.542565 16 17 18 19 20 16 C 0.000000 17 C 1.533972 0.000000 18 H 2.189008 1.090862 0.000000 19 H 2.180967 1.093933 1.770061 0.000000 20 H 2.166856 1.092526 1.760799 1.768179 0.000000 21 C 1.534136 2.475722 3.443539 2.799500 2.626747 22 H 2.192008 3.451281 4.321691 3.810329 3.645666 23 H 2.168735 2.684261 3.651560 3.138578 2.368973 24 H 2.178404 2.735773 3.780495 2.613293 2.958091 25 C 1.532391 2.491474 2.690876 3.455398 2.787441 26 H 2.185276 2.800257 2.557984 3.766253 3.250303 27 H 2.163059 2.666538 2.897789 3.713249 2.516308 28 H 2.185244 3.457302 3.742436 4.323181 3.744973 29 H 2.136770 2.763527 3.297208 2.496629 3.689350 30 H 2.813563 2.584773 2.156835 2.590230 3.641389 31 H 2.867783 3.341884 2.913425 3.795480 4.289046 21 22 23 24 25 21 C 0.000000 22 H 1.090655 0.000000 23 H 1.092671 1.759324 0.000000 24 H 1.093509 1.769596 1.767167 0.000000 25 C 2.492981 2.751662 2.731827 3.457726 0.000000 26 H 3.461806 3.752923 3.754206 4.322951 1.091969 27 H 2.754746 3.126414 2.540317 3.753909 1.093007 28 H 2.715481 2.520521 3.037456 3.736268 1.091504 29 H 2.634200 3.022752 3.637274 2.395838 3.469101 30 H 4.163340 4.780735 4.849886 4.273816 3.552516 31 H 4.303003 4.594766 5.015169 4.758574 2.905213 26 27 28 29 30 26 H 0.000000 27 H 1.764182 0.000000 28 H 1.769159 1.762720 0.000000 29 H 3.809442 4.282850 3.802351 0.000000 30 H 3.190488 4.298178 4.278082 2.482959 0.000000 31 H 2.261227 3.846318 3.333757 3.048389 1.760484 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 0.390215 1.256459 -0.003608 2 6 0 -0.398689 0.013822 -0.438782 3 6 0 0.395167 -1.236402 -0.036375 4 6 0 1.796013 -1.233967 -0.648831 5 6 0 2.579932 0.012874 -0.251749 6 6 0 1.798402 1.268596 -0.602189 7 1 0 1.733196 1.337957 -1.693093 8 1 0 2.354260 2.140922 -0.251675 9 1 0 3.541942 0.026093 -0.778686 10 8 0 2.813039 0.054239 1.153807 11 1 0 3.259781 -0.755742 1.416505 12 1 0 1.726286 -1.265626 -1.741469 13 1 0 2.348676 -2.129308 -0.344031 14 1 0 -0.127070 -2.146343 -0.337209 15 1 0 0.492333 -1.262565 1.052779 16 6 0 -1.874188 -0.005772 0.051903 17 6 0 -2.564914 1.315415 -0.309256 18 1 0 -2.194835 2.146141 0.293168 19 1 0 -2.413042 1.563260 -1.363863 20 1 0 -3.640319 1.235823 -0.133808 21 6 0 -2.636300 -1.135279 -0.653059 22 1 0 -2.239196 -2.119243 -0.400765 23 1 0 -3.688013 -1.122131 -0.356990 24 1 0 -2.592016 -1.016735 -1.739221 25 6 0 -1.974199 -0.213948 1.566790 26 1 0 -1.400590 0.536065 2.115286 27 1 0 -3.016916 -0.132063 1.884127 28 1 0 -1.615956 -1.201655 1.862558 29 1 0 -0.447894 0.033295 -1.538677 30 1 0 -0.124622 2.167486 -0.311562 31 1 0 0.471051 1.279679 1.087108 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9834192 0.6781829 0.6317775 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 700.1394135329 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= 3.29D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/124646/Gau-30612.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 0.014465 0.000396 -0.001253 Ang= 1.66 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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(RM062X) = -468.266458155 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0043 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 -0.000067962 0.000053689 -0.000026693 2 6 -0.000048883 -0.000099479 0.000056537 3 6 0.000020958 0.000111396 0.000040183 4 6 -0.000030749 -0.000071348 0.000014590 5 6 0.000139925 0.000157828 -0.000139130 6 6 0.000019320 -0.000053710 -0.000032123 7 1 0.000018261 0.000023900 -0.000005320 8 1 -0.000002172 0.000013292 0.000041759 9 1 -0.000038469 -0.000001533 0.000023165 10 8 0.000052374 -0.000125783 0.000188558 11 1 -0.000166281 -0.000007558 -0.000098725 12 1 0.000002974 0.000006194 0.000014994 13 1 -0.000056205 0.000009168 -0.000016916 14 1 0.000008797 -0.000003795 -0.000067245 15 1 -0.000004313 -0.000033510 -0.000031976 16 6 -0.000012872 0.000052869 -0.000028486 17 6 -0.000013307 -0.000022419 -0.000098689 18 1 -0.000047404 0.000031829 0.000075825 19 1 0.000053401 0.000004867 -0.000040784 20 1 0.000042057 -0.000026279 0.000008947 21 6 0.000083553 -0.000027425 0.000050676 22 1 -0.000082113 0.000016285 0.000025306 23 1 0.000023039 -0.000000214 -0.000018046 24 1 -0.000003411 0.000026752 -0.000003120 25 6 0.000121259 0.000055808 0.000045293 26 1 0.000011003 -0.000048958 0.000067113 27 1 0.000030570 -0.000038180 -0.000029544 28 1 -0.000072681 -0.000020294 -0.000025110 29 1 -0.000021177 0.000042034 -0.000012724 30 1 0.000031235 -0.000026665 0.000034401 31 1 0.000009269 0.000001238 -0.000012711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188558 RMS 0.000057863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187830 RMS 0.000033642 Search for a local minimum. Step number 9 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 9 DE= 9.92D-06 DEPred=-3.99D-06 R=-2.49D+00 Trust test=-2.49D+00 RLast= 2.75D-01 DXMaxT set to 3.24D-01 ITU= -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00034 0.00305 0.00371 0.00425 0.00581 Eigenvalues --- 0.00612 0.00732 0.00989 0.01934 0.02062 Eigenvalues --- 0.03499 0.03790 0.03958 0.04425 0.04639 Eigenvalues --- 0.04833 0.04900 0.04966 0.05023 0.05344 Eigenvalues --- 0.05376 0.05405 0.05493 0.05555 0.05599 Eigenvalues --- 0.05618 0.05641 0.06012 0.06388 0.06535 Eigenvalues --- 0.06565 0.07821 0.08157 0.08230 0.08268 Eigenvalues --- 0.08287 0.08746 0.09608 0.12212 0.13426 Eigenvalues --- 0.14293 0.14972 0.15699 0.15886 0.15977 Eigenvalues --- 0.15984 0.15996 0.16000 0.16034 0.16071 Eigenvalues --- 0.16197 0.16439 0.16759 0.17498 0.20912 Eigenvalues --- 0.21261 0.27175 0.28154 0.28485 0.29283 Eigenvalues --- 0.29374 0.29517 0.29646 0.29946 0.30690 Eigenvalues --- 0.31870 0.33400 0.33538 0.34040 0.34052 Eigenvalues --- 0.34111 0.34204 0.34231 0.34284 0.34302 Eigenvalues --- 0.34316 0.34339 0.34369 0.34418 0.34473 Eigenvalues --- 0.34579 0.34650 0.35017 0.35542 0.36117 Eigenvalues --- 0.40037 0.61487 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.32198982D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.67697 0.48290 -0.77783 0.23142 0.38653 Iteration 1 RMS(Cart)= 0.00305088 RMS(Int)= 0.00000329 Iteration 2 RMS(Cart)= 0.00000420 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90053 0.00000 0.00008 -0.00013 -0.00005 2.90048 R2 2.89161 0.00001 0.00006 0.00003 0.00009 2.89171 R3 2.06133 -0.00004 -0.00009 0.00002 -0.00007 2.06126 R4 2.06727 0.00001 -0.00002 0.00007 0.00005 2.06733 R5 2.90010 -0.00002 -0.00003 -0.00004 -0.00007 2.90003 R6 2.93866 -0.00007 0.00024 -0.00035 -0.00012 2.93855 R7 2.08090 -0.00003 -0.00011 0.00003 -0.00008 2.08082 R8 2.88917 -0.00001 0.00003 -0.00008 -0.00005 2.88912 R9 2.06251 -0.00007 -0.00006 0.00005 -0.00001 2.06250 R10 2.06697 -0.00002 -0.00001 -0.00002 -0.00004 2.06693 R11 2.88257 0.00001 0.00015 -0.00007 0.00009 2.88266 R12 2.06985 0.00000 -0.00005 0.00003 -0.00002 2.06983 R13 2.07007 -0.00005 -0.00005 -0.00003 -0.00008 2.06999 R14 2.87241 -0.00004 0.00007 -0.00009 -0.00002 2.87239 R15 2.07294 -0.00002 0.00001 -0.00002 -0.00001 2.07293 R16 2.69353 -0.00019 -0.00068 0.00021 -0.00047 2.69306 R17 2.06934 -0.00003 -0.00006 0.00001 -0.00006 2.06929 R18 2.06386 -0.00004 -0.00005 -0.00001 -0.00006 2.06380 R19 1.81714 -0.00019 -0.00019 0.00000 -0.00019 1.81695 R20 2.89879 0.00000 -0.00002 0.00001 -0.00001 2.89878 R21 2.89910 0.00005 -0.00004 0.00002 -0.00003 2.89907 R22 2.89580 -0.00003 -0.00004 0.00015 0.00011 2.89591 R23 2.06143 -0.00006 -0.00005 0.00004 -0.00002 2.06141 R24 2.06723 -0.00002 -0.00004 -0.00005 -0.00009 2.06714 R25 2.06458 -0.00004 -0.00005 -0.00001 -0.00005 2.06452 R26 2.06104 -0.00006 -0.00001 -0.00005 -0.00006 2.06098 R27 2.06485 -0.00002 -0.00002 -0.00005 -0.00007 2.06478 R28 2.06643 -0.00002 -0.00011 0.00013 0.00001 2.06645 R29 2.06352 -0.00007 -0.00006 0.00004 -0.00003 2.06349 R30 2.06548 -0.00005 -0.00006 -0.00002 -0.00008 2.06541 R31 2.06264 -0.00008 -0.00008 0.00003 -0.00005 2.06259 A1 1.94821 0.00000 0.00006 -0.00008 -0.00002 1.94819 A2 1.93214 -0.00002 -0.00010 -0.00004 -0.00014 1.93199 A3 1.91542 0.00002 0.00013 -0.00014 0.00000 1.91542 A4 1.89366 0.00001 -0.00010 0.00001 -0.00009 1.89357 A5 1.89849 -0.00002 -0.00008 0.00028 0.00020 1.89869 A6 1.87405 0.00001 0.00008 -0.00002 0.00006 1.87411 A7 1.89581 -0.00001 0.00005 -0.00004 0.00001 1.89583 A8 1.99152 0.00001 0.00018 -0.00025 -0.00007 1.99145 A9 1.86695 -0.00001 -0.00008 0.00020 0.00012 1.86707 A10 1.97993 -0.00002 -0.00027 -0.00013 -0.00041 1.97952 A11 1.87489 0.00004 0.00017 0.00009 0.00026 1.87515 A12 1.84730 0.00000 -0.00003 0.00018 0.00015 1.84745 A13 1.94725 0.00000 0.00004 -0.00015 -0.00010 1.94715 A14 1.93842 0.00001 -0.00007 0.00011 0.00004 1.93847 A15 1.90343 0.00000 -0.00006 -0.00002 -0.00008 1.90336 A16 1.90639 -0.00001 0.00012 0.00009 0.00022 1.90661 A17 1.89393 -0.00001 -0.00010 -0.00002 -0.00012 1.89381 A18 1.87237 0.00001 0.00006 -0.00003 0.00003 1.87241 A19 1.94754 -0.00001 -0.00018 -0.00009 -0.00027 1.94727 A20 1.91903 0.00000 0.00010 0.00007 0.00017 1.91920 A21 1.92783 -0.00002 -0.00007 -0.00007 -0.00014 1.92769 A22 1.89233 0.00002 0.00021 0.00007 0.00028 1.89260 A23 1.91386 0.00000 -0.00008 0.00001 -0.00007 1.91379 A24 1.86091 0.00000 0.00003 0.00003 0.00006 1.86097 A25 1.92946 0.00000 -0.00024 0.00007 -0.00017 1.92929 A26 1.91293 -0.00001 -0.00022 0.00016 -0.00006 1.91287 A27 1.94386 0.00001 0.00025 -0.00013 0.00012 1.94397 A28 1.90732 -0.00001 -0.00028 0.00014 -0.00014 1.90717 A29 1.86237 -0.00002 0.00010 -0.00019 -0.00009 1.86228 A30 1.90701 0.00002 0.00040 -0.00006 0.00034 1.90736 A31 1.95674 -0.00001 0.00002 0.00009 0.00011 1.95685 A32 1.91283 0.00001 0.00012 -0.00010 0.00002 1.91285 A33 1.92748 -0.00001 -0.00012 0.00002 -0.00010 1.92738 A34 1.88875 0.00000 -0.00005 -0.00006 -0.00011 1.88864 A35 1.90093 0.00001 -0.00002 0.00005 0.00002 1.90095 A36 1.87490 0.00000 0.00005 0.00000 0.00005 1.87495 A37 1.89751 0.00005 0.00056 -0.00023 0.00033 1.89784 A38 1.91995 -0.00005 0.00012 0.00006 0.00018 1.92013 A39 1.91307 0.00005 -0.00009 -0.00026 -0.00035 1.91272 A40 1.95581 -0.00002 0.00006 -0.00018 -0.00012 1.95569 A41 1.87784 -0.00001 -0.00004 0.00017 0.00013 1.87797 A42 1.89691 0.00007 0.00008 -0.00001 0.00007 1.89698 A43 1.89845 -0.00003 -0.00013 0.00024 0.00011 1.89857 A44 1.95316 0.00007 -0.00013 0.00023 0.00010 1.95326 A45 1.93863 -0.00004 -0.00001 0.00008 0.00006 1.93870 A46 1.92056 -0.00004 0.00002 -0.00029 -0.00027 1.92029 A47 1.88889 -0.00001 0.00004 -0.00003 0.00000 1.88890 A48 1.87626 -0.00002 0.00001 0.00004 0.00005 1.87630 A49 1.88386 0.00004 0.00008 -0.00002 0.00006 1.88392 A50 1.95742 0.00009 0.00001 -0.00012 -0.00010 1.95731 A51 1.92280 -0.00004 -0.00002 -0.00001 -0.00003 1.92277 A52 1.93531 0.00000 -0.00002 0.00000 -0.00002 1.93529 A53 1.87405 -0.00003 0.00001 0.00005 0.00006 1.87411 A54 1.88896 -0.00002 0.00003 -0.00002 0.00001 1.88897 A55 1.88264 0.00001 0.00000 0.00010 0.00010 1.88274 A56 1.94870 -0.00004 -0.00003 -0.00008 -0.00012 1.94858 A57 1.91676 0.00001 0.00000 -0.00008 -0.00008 1.91668 A58 1.94915 -0.00001 -0.00017 0.00036 0.00019 1.94934 A59 1.87951 0.00002 0.00005 0.00004 0.00009 1.87961 A60 1.88916 0.00002 0.00008 -0.00016 -0.00008 1.88908 A61 1.87783 0.00001 0.00008 -0.00008 -0.00001 1.87782 D1 0.98821 0.00001 -0.00043 0.00016 -0.00026 0.98795 D2 -3.06728 -0.00002 -0.00061 -0.00024 -0.00085 -3.06813 D3 -1.03059 -0.00003 -0.00061 -0.00003 -0.00063 -1.03123 D4 3.09966 0.00001 -0.00058 0.00009 -0.00049 3.09916 D5 -0.95583 -0.00002 -0.00077 -0.00031 -0.00108 -0.95692 D6 1.08085 -0.00003 -0.00076 -0.00010 -0.00086 1.07999 D7 -1.11794 0.00002 -0.00046 -0.00005 -0.00051 -1.11845 D8 1.10976 -0.00001 -0.00065 -0.00045 -0.00110 1.10866 D9 -3.13674 -0.00002 -0.00064 -0.00024 -0.00088 -3.13762 D10 -0.98254 -0.00001 0.00010 0.00021 0.00031 -0.98223 D11 1.11515 -0.00001 0.00013 0.00012 0.00026 1.11541 D12 -3.10583 0.00000 0.00020 0.00008 0.00027 -3.10556 D13 -3.11624 0.00001 0.00025 0.00031 0.00056 -3.11568 D14 -1.01855 0.00000 0.00029 0.00023 0.00051 -1.01804 D15 1.04365 0.00001 0.00035 0.00018 0.00053 1.04418 D16 1.13348 0.00000 0.00025 0.00018 0.00043 1.13391 D17 -3.05202 0.00000 0.00029 0.00009 0.00038 -3.05164 D18 -0.98981 0.00001 0.00035 0.00004 0.00040 -0.98942 D19 -1.00016 -0.00001 0.00013 -0.00047 -0.00035 -1.00050 D20 -3.13160 -0.00001 -0.00002 -0.00057 -0.00059 -3.13219 D21 1.09172 -0.00002 -0.00001 -0.00060 -0.00060 1.09111 D22 3.04875 0.00000 0.00006 -0.00001 0.00005 3.04880 D23 0.91732 0.00000 -0.00009 -0.00011 -0.00019 0.91712 D24 -1.14256 -0.00001 -0.00008 -0.00013 -0.00021 -1.14276 D25 1.01350 -0.00001 0.00015 -0.00022 -0.00006 1.01343 D26 -1.11794 0.00000 0.00000 -0.00031 -0.00031 -1.11825 D27 3.10537 -0.00002 0.00001 -0.00034 -0.00032 3.10505 D28 0.89156 -0.00002 -0.00329 -0.00077 -0.00406 0.88749 D29 2.95298 -0.00003 -0.00333 -0.00069 -0.00402 2.94896 D30 -1.22072 -0.00005 -0.00352 -0.00068 -0.00420 -1.22492 D31 3.07533 -0.00004 -0.00331 -0.00115 -0.00445 3.07088 D32 -1.14643 -0.00005 -0.00335 -0.00106 -0.00441 -1.15084 D33 0.96306 -0.00007 -0.00353 -0.00105 -0.00459 0.95847 D34 -1.15647 -0.00001 -0.00328 -0.00099 -0.00427 -1.16074 D35 0.90495 -0.00002 -0.00331 -0.00091 -0.00422 0.90073 D36 3.01444 -0.00004 -0.00350 -0.00090 -0.00440 3.01004 D37 1.00025 0.00001 0.00039 0.00032 0.00071 1.00096 D38 -1.10014 -0.00001 0.00018 0.00025 0.00043 -1.09972 D39 3.13400 -0.00001 0.00011 0.00022 0.00033 3.13433 D40 -3.13316 0.00002 0.00042 0.00043 0.00085 -3.13230 D41 1.04964 -0.00001 0.00021 0.00036 0.00057 1.05021 D42 -0.99941 0.00000 0.00015 0.00033 0.00047 -0.99893 D43 -1.09723 0.00002 0.00050 0.00044 0.00095 -1.09628 D44 3.08557 0.00000 0.00029 0.00037 0.00066 3.08623 D45 1.03652 0.00000 0.00023 0.00034 0.00057 1.03709 D46 -0.94986 -0.00002 -0.00057 0.00001 -0.00056 -0.95042 D47 -3.05334 -0.00001 0.00007 -0.00031 -0.00024 -3.05358 D48 1.11748 -0.00004 -0.00045 -0.00026 -0.00071 1.11678 D49 1.16613 0.00000 -0.00042 0.00008 -0.00034 1.16579 D50 -0.93736 0.00001 0.00023 -0.00024 -0.00001 -0.93737 D51 -3.04971 -0.00002 -0.00029 -0.00019 -0.00048 -3.05020 D52 -3.09162 0.00001 -0.00031 0.00016 -0.00015 -3.09176 D53 1.08808 0.00002 0.00034 -0.00016 0.00018 1.08826 D54 -1.02427 -0.00001 -0.00018 -0.00011 -0.00029 -1.02456 D55 0.94272 0.00001 0.00038 -0.00025 0.00013 0.94285 D56 -1.16893 0.00000 0.00025 -0.00014 0.00011 -1.16882 D57 3.08115 0.00000 0.00023 -0.00013 0.00009 3.08125 D58 3.04955 0.00000 -0.00022 0.00008 -0.00014 3.04941 D59 0.93791 -0.00001 -0.00036 0.00020 -0.00016 0.93774 D60 -1.09520 -0.00001 -0.00038 0.00020 -0.00018 -1.09538 D61 -1.17364 0.00001 0.00016 -0.00002 0.00014 -1.17349 D62 2.99790 0.00001 0.00003 0.00010 0.00012 2.99802 D63 0.96480 0.00000 0.00000 0.00010 0.00010 0.96490 D64 0.97406 0.00002 -0.00164 0.00168 0.00004 0.97410 D65 3.08123 0.00001 -0.00172 0.00157 -0.00015 3.08108 D66 -1.14176 0.00001 -0.00179 0.00160 -0.00019 -1.14195 D67 -1.23792 -0.00002 -0.00219 -0.00026 -0.00245 -1.24037 D68 0.87535 -0.00001 -0.00224 -0.00009 -0.00233 0.87302 D69 2.96041 -0.00001 -0.00214 -0.00026 -0.00239 2.95802 D70 2.96222 -0.00005 -0.00212 -0.00008 -0.00220 2.96002 D71 -1.20770 -0.00004 -0.00217 0.00009 -0.00208 -1.20979 D72 0.87736 -0.00004 -0.00207 -0.00008 -0.00214 0.87522 D73 0.90933 -0.00003 -0.00198 -0.00045 -0.00244 0.90689 D74 3.02259 -0.00003 -0.00204 -0.00028 -0.00232 3.02027 D75 -1.17553 -0.00003 -0.00193 -0.00045 -0.00238 -1.17791 D76 1.11037 0.00002 -0.00199 0.00083 -0.00115 1.10922 D77 -3.08646 0.00001 -0.00198 0.00082 -0.00117 -3.08763 D78 -1.00359 -0.00001 -0.00202 0.00094 -0.00108 -1.00466 D79 -3.08538 -0.00001 -0.00192 0.00086 -0.00107 -3.08644 D80 -0.99903 -0.00003 -0.00192 0.00084 -0.00108 -1.00011 D81 1.08385 -0.00005 -0.00196 0.00097 -0.00099 1.08286 D82 -1.03349 0.00004 -0.00192 0.00107 -0.00085 -1.03434 D83 1.05286 0.00003 -0.00192 0.00105 -0.00087 1.05199 D84 3.13574 0.00001 -0.00195 0.00118 -0.00078 3.13496 D85 0.96971 -0.00004 -0.00142 -0.00098 -0.00239 0.96732 D86 3.05327 -0.00003 -0.00137 -0.00104 -0.00241 3.05087 D87 -1.14817 -0.00002 -0.00138 -0.00096 -0.00234 -1.15052 D88 -1.15581 0.00000 -0.00166 -0.00093 -0.00259 -1.15839 D89 0.92775 0.00000 -0.00161 -0.00099 -0.00260 0.92515 D90 3.00949 0.00001 -0.00162 -0.00091 -0.00254 3.00695 D91 3.08764 -0.00001 -0.00158 -0.00126 -0.00284 3.08480 D92 -1.11199 -0.00001 -0.00153 -0.00132 -0.00285 -1.11484 D93 0.96975 0.00000 -0.00154 -0.00124 -0.00279 0.96696 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.012956 0.001800 NO RMS Displacement 0.003051 0.001200 NO Predicted change in Energy=-1.804478D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033542 -0.048160 0.011656 2 6 0 0.002822 -0.009761 1.545610 3 6 0 1.468076 0.027327 2.000301 4 6 0 2.253512 -1.169389 1.463315 5 6 0 2.198249 -1.238800 -0.059538 6 6 0 0.756707 -1.236030 -0.541569 7 1 0 0.286679 -2.171447 -0.220417 8 1 0 0.748562 -1.223970 -1.633590 9 1 0 2.693564 -2.154801 -0.404348 10 8 0 2.831180 -0.109013 -0.654442 11 1 0 3.732750 -0.051200 -0.325361 12 1 0 1.840397 -2.099706 1.867722 13 1 0 3.297222 -1.120878 1.792247 14 1 0 1.540596 0.045824 3.089158 15 1 0 1.934390 0.943994 1.627991 16 6 0 -0.867766 1.115381 2.173459 17 6 0 -2.286323 1.068043 1.591646 18 1 0 -2.310862 1.395686 0.551449 19 1 0 -2.698371 0.055951 1.641363 20 1 0 -2.945882 1.728196 2.159742 21 6 0 -0.979777 0.894767 3.687497 22 1 0 -0.012852 0.969242 4.186462 23 1 0 -1.634623 1.648872 4.130615 24 1 0 -1.403542 -0.088935 3.907794 25 6 0 -0.279243 2.507422 1.919949 26 1 0 -0.125636 2.691891 0.854707 27 1 0 -0.963700 3.272892 2.294318 28 1 0 0.676005 2.640679 2.430898 29 1 0 -0.429143 -0.958123 1.901260 30 1 0 -1.060936 -0.118469 -0.347932 31 1 0 0.391188 0.875949 -0.391360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534866 0.000000 3 C 2.493043 1.534630 0.000000 4 C 2.931738 2.533203 1.528854 0.000000 5 C 2.530530 2.984450 2.525702 1.525436 0.000000 6 C 1.530225 2.535428 2.926298 2.502884 1.520002 7 H 2.159803 2.805765 3.340943 2.776240 2.133029 8 H 2.168190 3.483927 3.910065 3.443643 2.139965 9 H 3.471038 3.955203 3.470712 2.157047 1.096945 10 O 2.941772 3.584646 2.987357 2.437825 1.425107 11 H 3.781342 4.173082 3.247094 2.576403 1.958507 12 H 3.341477 2.801483 2.163439 1.095307 2.140923 13 H 3.926222 3.485468 2.169663 1.095391 2.156562 14 H 3.458000 2.179536 1.091426 2.151361 3.463676 15 H 2.733068 2.155781 1.093773 2.143675 2.771636 16 C 2.592904 1.555012 2.582634 3.932792 4.464179 17 C 2.969393 2.530605 3.917345 5.062872 5.306535 18 H 2.749955 2.883881 4.272229 5.314567 5.257937 19 H 3.125395 2.703688 4.181977 5.104342 5.342877 20 H 4.031307 3.477428 4.733011 5.992888 6.339586 21 C 3.911046 2.524154 3.096944 4.434172 5.356513 22 H 4.297039 2.816521 2.803507 4.138318 5.271901 23 H 4.733836 3.480595 4.098095 5.493148 6.370788 24 H 4.130188 2.750279 3.449381 4.529558 5.480402 25 C 3.198898 2.560449 3.034872 4.488018 4.908209 26 H 2.868291 2.791554 3.309411 4.576050 4.656889 27 H 4.135834 3.502933 4.066161 5.547511 5.991154 28 H 3.685925 2.874325 2.764489 4.235725 4.854880 29 H 2.134277 1.101123 2.140178 2.726365 3.290395 30 H 1.090772 2.174603 3.454179 3.920538 3.458410 31 H 1.093982 2.164986 2.756789 3.330387 2.801381 6 7 8 9 10 6 C 0.000000 7 H 1.095020 0.000000 8 H 1.092118 1.762982 0.000000 9 H 2.148112 2.413960 2.482038 0.000000 10 O 2.363545 3.304012 2.557178 2.065607 0.000000 11 H 3.210514 4.047452 3.462980 2.347612 0.961491 12 H 2.779389 2.603750 3.770703 2.427598 3.362412 13 H 3.451692 3.770661 4.271143 2.501686 2.688374 14 H 3.929352 4.176349 4.954194 4.286802 3.962842 15 H 3.293392 3.979640 4.091963 3.782760 2.668811 16 C 3.942008 4.226894 4.751705 5.479257 4.814391 17 C 4.372572 4.516437 4.986581 6.258593 5.711322 18 H 4.186955 4.479669 4.582255 6.209974 5.491710 19 H 4.286253 4.163899 4.923907 6.176190 5.989479 20 H 5.458285 5.596590 6.062471 7.311332 6.683517 21 C 5.043875 5.126147 5.982489 6.287806 5.863736 22 H 5.273493 5.419800 6.266014 6.177368 5.717123 23 H 5.989192 6.100633 6.867230 7.332600 6.777192 24 H 5.077335 4.922990 6.052007 6.296717 6.224730 25 C 4.598445 5.176220 5.254265 5.998021 4.811231 26 H 4.261066 4.997795 4.721209 5.746610 4.343426 27 H 5.597538 6.126024 6.211446 7.079423 5.876528 28 H 4.885791 5.507959 5.608996 5.925015 4.660999 29 H 2.729631 2.546777 3.735348 4.061917 4.228747 30 H 2.142490 2.459074 2.479784 4.271545 3.904178 31 H 2.148633 3.053976 2.465870 3.806120 2.644413 11 12 13 14 15 11 H 0.000000 12 H 3.547814 0.000000 13 H 2.412086 1.756741 0.000000 14 H 4.058804 2.486983 2.475663 0.000000 15 H 2.835506 3.054572 2.479513 1.759770 0.000000 16 C 5.363745 4.214784 4.742711 2.789743 2.859892 17 C 6.415360 5.209670 6.000632 4.234711 4.222691 18 H 6.275947 5.584200 6.270827 4.805811 4.402854 19 H 6.725979 5.029763 6.111860 4.479404 4.717125 20 H 7.344801 6.135680 6.872308 4.880848 4.971396 21 C 6.261453 4.497981 5.093871 2.725985 3.568803 22 H 5.952090 4.269605 4.588840 2.114232 3.215301 23 H 7.180157 5.590017 6.120668 3.706267 4.415635 24 H 6.656013 4.327613 5.257150 3.058803 4.172077 25 C 5.261563 5.071610 5.096270 3.276939 2.725751 26 H 4.878960 5.277394 5.208852 3.843276 2.810128 27 H 6.322100 6.075339 6.141070 4.161398 3.777126 28 H 4.918014 4.913678 4.629035 2.813201 2.259853 29 H 4.806423 2.540698 3.731511 2.509758 3.046147 30 H 4.794211 4.153571 4.957694 4.313762 3.742335 31 H 3.468428 4.007266 4.147348 3.758224 2.542416 16 17 18 19 20 16 C 0.000000 17 C 1.533966 0.000000 18 H 2.189067 1.090853 0.000000 19 H 2.180971 1.093886 1.770018 0.000000 20 H 2.166632 1.092499 1.760801 1.768158 0.000000 21 C 1.534121 2.475819 3.443473 2.800687 2.625683 22 H 2.191897 3.451305 4.321576 3.810990 3.645034 23 H 2.168673 2.684854 3.651278 3.140913 2.368551 24 H 2.178382 2.735405 3.780526 2.614246 2.955751 25 C 1.532450 2.491579 2.690023 3.455359 2.788487 26 H 2.185234 2.801523 2.558774 3.766427 3.253554 27 H 2.163021 2.665415 2.894190 3.712700 2.516593 28 H 2.185414 3.457298 3.742152 4.323263 3.744892 29 H 2.136798 2.765922 3.302010 2.499058 3.690135 30 H 2.813737 2.582894 2.159598 2.582423 3.640277 31 H 2.867157 3.337406 2.908623 3.788105 4.286080 21 22 23 24 25 21 C 0.000000 22 H 1.090622 0.000000 23 H 1.092635 1.759306 0.000000 24 H 1.093517 1.769581 1.767208 0.000000 25 C 2.493117 2.752098 2.731522 3.457838 0.000000 26 H 3.461779 3.752443 3.754532 4.322890 1.091954 27 H 2.756208 3.129077 2.541568 3.754817 1.092967 28 H 2.714565 2.519967 3.035082 3.735844 1.091478 29 H 2.631928 3.018308 3.635881 2.393975 3.468836 30 H 4.161481 4.779364 4.848710 4.269596 3.556632 31 H 4.303136 4.596565 5.014936 4.757602 2.907461 26 27 28 29 30 26 H 0.000000 27 H 1.764198 0.000000 28 H 1.769075 1.762662 0.000000 29 H 3.809199 4.282725 3.801743 0.000000 30 H 3.196756 4.300263 4.283895 2.482548 0.000000 31 H 2.262174 3.846286 3.340738 3.048422 1.760517 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 0.390096 1.256720 -0.003931 2 6 0 -0.398709 0.014091 -0.439215 3 6 0 0.395031 -1.236103 -0.036623 4 6 0 1.795775 -1.233806 -0.649245 5 6 0 2.579827 0.012774 -0.251432 6 6 0 1.798572 1.268630 -0.601962 7 1 0 1.733842 1.338069 -1.692859 8 1 0 2.354353 2.140828 -0.251107 9 1 0 3.541923 0.026031 -0.778200 10 8 0 2.812172 0.053911 1.154006 11 1 0 3.258559 -0.756014 1.417112 12 1 0 1.726088 -1.265208 -1.741882 13 1 0 2.348191 -2.129288 -0.344566 14 1 0 -0.127403 -2.146077 -0.336990 15 1 0 0.492462 -1.261838 1.052499 16 6 0 -1.873996 -0.005787 0.051901 17 6 0 -2.563525 1.317588 -0.303461 18 1 0 -2.194166 2.145029 0.303890 19 1 0 -2.409911 1.570896 -1.356468 20 1 0 -3.639189 1.237299 -0.130105 21 6 0 -2.637213 -1.131660 -0.657631 22 1 0 -2.240162 -2.116873 -0.410322 23 1 0 -3.688586 -1.119508 -0.360447 24 1 0 -2.593875 -1.008024 -1.743271 25 6 0 -1.973540 -0.220268 1.565999 26 1 0 -1.396793 0.525325 2.117197 27 1 0 -3.015688 -0.136039 1.884450 28 1 0 -1.618588 -1.210448 1.857336 29 1 0 -0.448091 0.033621 -1.539056 30 1 0 -0.124526 2.167615 -0.312509 31 1 0 0.470269 1.280248 1.086855 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9833337 0.6783367 0.6319256 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 700.1775744993 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= 3.29D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/124646/Gau-30612.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000960 -0.000005 0.000083 Ang= -0.11 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(RM062X) = -468.266460862 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0043 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 -0.000040501 0.000018688 -0.000016261 2 6 -0.000017980 -0.000027778 0.000027345 3 6 0.000010089 0.000056249 0.000026418 4 6 -0.000000620 -0.000027708 0.000013812 5 6 0.000038302 0.000053692 -0.000066282 6 6 0.000010533 -0.000023393 -0.000025685 7 1 -0.000002002 0.000013828 -0.000003450 8 1 -0.000001318 0.000005124 0.000019682 9 1 -0.000012950 0.000005373 0.000009775 10 8 0.000037116 -0.000034690 0.000096626 11 1 -0.000071451 -0.000016903 -0.000056389 12 1 -0.000000347 0.000004130 0.000001632 13 1 -0.000024003 -0.000002928 -0.000008316 14 1 0.000010212 0.000002945 -0.000049494 15 1 -0.000000981 -0.000031345 -0.000027787 16 6 0.000020297 0.000036650 -0.000021438 17 6 -0.000009253 0.000008549 -0.000060646 18 1 -0.000023615 0.000025190 0.000054948 19 1 0.000037008 -0.000019938 -0.000026276 20 1 0.000014725 -0.000013669 0.000002324 21 6 0.000058097 -0.000020244 0.000030362 22 1 -0.000053670 -0.000002728 0.000043340 23 1 0.000014348 0.000015414 0.000007567 24 1 -0.000010481 0.000053790 -0.000006730 25 6 0.000067236 0.000031615 0.000048785 26 1 0.000006634 -0.000040522 0.000047547 27 1 0.000017872 -0.000015724 -0.000027027 28 1 -0.000066077 -0.000041056 -0.000009226 29 1 -0.000024740 0.000019650 -0.000022797 30 1 0.000012151 -0.000017273 0.000018192 31 1 0.000005371 -0.000014989 -0.000020549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096626 RMS 0.000031772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094863 RMS 0.000024629 Search for a local minimum. Step number 10 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 9 10 DE= -2.71D-06 DEPred=-1.80D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-02 DXNew= 5.4491D-01 5.1898D-02 Trust test= 1.50D+00 RLast= 1.73D-02 DXMaxT set to 3.24D-01 ITU= 1 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00014 0.00284 0.00364 0.00478 0.00579 Eigenvalues --- 0.00595 0.00625 0.00746 0.01889 0.02071 Eigenvalues --- 0.03549 0.03752 0.03957 0.04405 0.04489 Eigenvalues --- 0.04824 0.04892 0.04927 0.04984 0.05297 Eigenvalues --- 0.05371 0.05438 0.05471 0.05558 0.05591 Eigenvalues --- 0.05622 0.05626 0.06045 0.06326 0.06478 Eigenvalues --- 0.06571 0.07844 0.08115 0.08222 0.08268 Eigenvalues --- 0.08306 0.08654 0.09509 0.12099 0.13453 Eigenvalues --- 0.14191 0.14287 0.15017 0.15880 0.15924 Eigenvalues --- 0.15956 0.15981 0.16000 0.16040 0.16162 Eigenvalues --- 0.16219 0.16291 0.16647 0.17957 0.20397 Eigenvalues --- 0.20988 0.26770 0.27922 0.28194 0.28907 Eigenvalues --- 0.29454 0.29567 0.29676 0.29740 0.30848 Eigenvalues --- 0.31540 0.33266 0.33544 0.34039 0.34053 Eigenvalues --- 0.34115 0.34161 0.34271 0.34287 0.34319 Eigenvalues --- 0.34327 0.34360 0.34381 0.34422 0.34473 Eigenvalues --- 0.34594 0.34619 0.34871 0.35620 0.36570 Eigenvalues --- 0.37724 0.55822 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.03320497D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.79998 -0.81863 0.52319 -1.20236 0.69783 Iteration 1 RMS(Cart)= 0.00712655 RMS(Int)= 0.00002076 Iteration 2 RMS(Cart)= 0.00002520 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90048 0.00002 0.00005 -0.00004 0.00001 2.90049 R2 2.89171 0.00000 0.00010 0.00003 0.00014 2.89184 R3 2.06126 -0.00002 -0.00009 0.00002 -0.00007 2.06119 R4 2.06733 0.00000 0.00006 0.00001 0.00007 2.06739 R5 2.90003 0.00000 0.00004 -0.00003 0.00002 2.90005 R6 2.93855 0.00000 -0.00003 0.00005 0.00002 2.93856 R7 2.08082 -0.00001 -0.00009 -0.00003 -0.00011 2.08071 R8 2.88912 0.00000 -0.00006 -0.00003 -0.00010 2.88902 R9 2.06250 -0.00005 -0.00001 0.00003 0.00002 2.06251 R10 2.06693 -0.00001 -0.00002 -0.00008 -0.00010 2.06683 R11 2.88266 0.00001 0.00006 0.00003 0.00009 2.88275 R12 2.06983 -0.00001 -0.00005 0.00000 -0.00004 2.06979 R13 2.06999 -0.00002 -0.00006 -0.00003 -0.00009 2.06990 R14 2.87239 -0.00001 0.00001 -0.00003 -0.00002 2.87236 R15 2.07293 -0.00001 -0.00005 -0.00002 -0.00007 2.07286 R16 2.69306 -0.00007 -0.00034 0.00009 -0.00025 2.69281 R17 2.06929 -0.00001 -0.00005 0.00000 -0.00004 2.06925 R18 2.06380 -0.00002 -0.00005 -0.00003 -0.00008 2.06372 R19 1.81695 -0.00009 -0.00017 -0.00003 -0.00020 1.81675 R20 2.89878 0.00000 -0.00003 0.00003 0.00000 2.89877 R21 2.89907 0.00006 -0.00007 0.00013 0.00006 2.89913 R22 2.89591 -0.00007 0.00003 0.00003 0.00006 2.89597 R23 2.06141 -0.00004 0.00001 -0.00001 0.00000 2.06142 R24 2.06714 0.00001 -0.00008 0.00001 -0.00008 2.06707 R25 2.06452 -0.00002 -0.00004 -0.00002 -0.00005 2.06447 R26 2.06098 -0.00003 0.00000 -0.00004 -0.00004 2.06094 R27 2.06478 0.00001 -0.00004 -0.00003 -0.00006 2.06472 R28 2.06645 -0.00004 -0.00011 0.00002 -0.00009 2.06636 R29 2.06349 -0.00005 0.00004 -0.00005 -0.00001 2.06349 R30 2.06541 -0.00003 -0.00010 -0.00001 -0.00011 2.06530 R31 2.06259 -0.00007 0.00000 -0.00012 -0.00012 2.06247 A1 1.94819 0.00001 0.00000 -0.00005 -0.00005 1.94814 A2 1.93199 -0.00001 -0.00012 -0.00008 -0.00020 1.93180 A3 1.91542 0.00002 0.00012 0.00002 0.00014 1.91556 A4 1.89357 0.00000 -0.00021 -0.00001 -0.00021 1.89336 A5 1.89869 -0.00003 0.00024 0.00012 0.00036 1.89904 A6 1.87411 0.00001 -0.00003 0.00001 -0.00002 1.87410 A7 1.89583 -0.00002 -0.00014 0.00005 -0.00009 1.89574 A8 1.99145 0.00002 0.00012 0.00002 0.00014 1.99159 A9 1.86707 -0.00002 0.00002 -0.00023 -0.00022 1.86685 A10 1.97952 -0.00001 -0.00079 0.00029 -0.00050 1.97901 A11 1.87515 0.00004 0.00049 -0.00008 0.00042 1.87557 A12 1.84745 -0.00001 0.00040 -0.00010 0.00030 1.84775 A13 1.94715 0.00001 0.00008 -0.00013 -0.00005 1.94711 A14 1.93847 0.00001 0.00015 0.00008 0.00023 1.93869 A15 1.90336 0.00000 -0.00027 0.00001 -0.00027 1.90309 A16 1.90661 -0.00001 0.00038 0.00020 0.00058 1.90719 A17 1.89381 -0.00001 -0.00020 -0.00024 -0.00044 1.89337 A18 1.87241 0.00001 -0.00017 0.00009 -0.00008 1.87233 A19 1.94727 -0.00001 -0.00039 -0.00017 -0.00056 1.94671 A20 1.91920 0.00000 0.00020 0.00008 0.00028 1.91948 A21 1.92769 0.00000 -0.00002 -0.00002 -0.00004 1.92765 A22 1.89260 0.00001 0.00024 0.00009 0.00034 1.89294 A23 1.91379 0.00000 -0.00003 -0.00002 -0.00006 1.91374 A24 1.86097 0.00000 0.00003 0.00006 0.00008 1.86105 A25 1.92929 0.00000 -0.00003 0.00001 -0.00001 1.92928 A26 1.91287 0.00000 0.00000 0.00007 0.00007 1.91294 A27 1.94397 0.00000 0.00004 -0.00009 -0.00005 1.94392 A28 1.90717 0.00000 -0.00009 0.00001 -0.00008 1.90710 A29 1.86228 0.00000 0.00000 -0.00003 -0.00003 1.86225 A30 1.90736 0.00001 0.00008 0.00002 0.00010 1.90745 A31 1.95685 -0.00001 0.00027 0.00007 0.00035 1.95719 A32 1.91285 0.00000 -0.00011 -0.00011 -0.00022 1.91263 A33 1.92738 0.00000 -0.00010 0.00003 -0.00007 1.92731 A34 1.88864 0.00000 -0.00007 -0.00002 -0.00009 1.88855 A35 1.90095 0.00000 0.00001 0.00001 0.00002 1.90097 A36 1.87495 0.00000 -0.00002 0.00002 0.00000 1.87495 A37 1.89784 0.00002 0.00037 -0.00009 0.00028 1.89812 A38 1.92013 -0.00005 0.00067 -0.00025 0.00042 1.92055 A39 1.91272 0.00007 -0.00033 0.00001 -0.00032 1.91240 A40 1.95569 -0.00002 -0.00053 0.00029 -0.00024 1.95545 A41 1.87797 -0.00001 -0.00005 0.00014 0.00009 1.87806 A42 1.89698 0.00006 0.00000 -0.00010 -0.00010 1.89689 A43 1.89857 -0.00004 0.00026 -0.00010 0.00015 1.89872 A44 1.95326 0.00004 -0.00009 0.00004 -0.00005 1.95321 A45 1.93870 -0.00004 0.00012 -0.00006 0.00007 1.93876 A46 1.92029 0.00000 -0.00030 0.00002 -0.00028 1.92001 A47 1.88890 0.00000 0.00007 -0.00005 0.00002 1.88891 A48 1.87630 -0.00002 0.00016 0.00001 0.00016 1.87647 A49 1.88392 0.00003 0.00005 0.00004 0.00009 1.88402 A50 1.95731 0.00009 0.00008 -0.00001 0.00008 1.95739 A51 1.92277 -0.00002 0.00007 0.00004 0.00012 1.92288 A52 1.93529 -0.00001 -0.00031 0.00008 -0.00023 1.93506 A53 1.87411 -0.00004 0.00025 -0.00012 0.00013 1.87424 A54 1.88897 -0.00002 -0.00013 0.00000 -0.00013 1.88884 A55 1.88274 0.00000 0.00005 -0.00001 0.00004 1.88278 A56 1.94858 -0.00003 -0.00013 -0.00012 -0.00025 1.94833 A57 1.91668 0.00002 0.00002 0.00003 0.00005 1.91673 A58 1.94934 -0.00005 -0.00008 0.00013 0.00005 1.94939 A59 1.87961 0.00001 0.00017 0.00001 0.00018 1.87979 A60 1.88908 0.00003 -0.00009 0.00002 -0.00007 1.88901 A61 1.87782 0.00002 0.00012 -0.00007 0.00005 1.87788 D1 0.98795 0.00000 -0.00037 -0.00006 -0.00042 0.98753 D2 -3.06813 -0.00001 -0.00145 0.00039 -0.00106 -3.06919 D3 -1.03123 -0.00002 -0.00088 0.00013 -0.00075 -1.03198 D4 3.09916 0.00000 -0.00071 -0.00016 -0.00087 3.09830 D5 -0.95692 -0.00001 -0.00179 0.00029 -0.00150 -0.95842 D6 1.07999 -0.00002 -0.00123 0.00003 -0.00119 1.07879 D7 -1.11845 0.00001 -0.00074 -0.00018 -0.00092 -1.11937 D8 1.10866 0.00000 -0.00183 0.00027 -0.00156 1.10710 D9 -3.13762 -0.00001 -0.00126 0.00001 -0.00125 -3.13887 D10 -0.98223 -0.00001 0.00053 0.00027 0.00080 -0.98143 D11 1.11541 -0.00001 0.00055 0.00022 0.00077 1.11618 D12 -3.10556 0.00000 0.00039 0.00019 0.00059 -3.10497 D13 -3.11568 0.00000 0.00082 0.00041 0.00123 -3.11445 D14 -1.01804 0.00000 0.00083 0.00036 0.00120 -1.01684 D15 1.04418 0.00000 0.00068 0.00034 0.00102 1.04519 D16 1.13391 0.00000 0.00083 0.00034 0.00117 1.13508 D17 -3.05164 0.00001 0.00085 0.00029 0.00114 -3.05049 D18 -0.98942 0.00001 0.00070 0.00026 0.00096 -0.98846 D19 -1.00050 0.00000 -0.00050 -0.00033 -0.00084 -1.00134 D20 -3.13219 0.00000 -0.00116 -0.00055 -0.00171 -3.13390 D21 1.09111 -0.00001 -0.00088 -0.00071 -0.00159 1.08953 D22 3.04880 0.00000 0.00005 -0.00062 -0.00057 3.04823 D23 0.91712 0.00000 -0.00061 -0.00084 -0.00144 0.91568 D24 -1.14276 -0.00001 -0.00032 -0.00100 -0.00132 -1.14408 D25 1.01343 -0.00001 -0.00030 -0.00062 -0.00092 1.01251 D26 -1.11825 -0.00001 -0.00096 -0.00084 -0.00179 -1.12004 D27 3.10505 -0.00002 -0.00067 -0.00100 -0.00167 3.10338 D28 0.88749 -0.00002 -0.00930 -0.00016 -0.00946 0.87803 D29 2.94896 -0.00003 -0.00916 -0.00013 -0.00929 2.93967 D30 -1.22492 -0.00005 -0.00941 -0.00006 -0.00947 -1.23439 D31 3.07088 -0.00004 -0.01006 0.00017 -0.00989 3.06099 D32 -1.15084 -0.00004 -0.00992 0.00021 -0.00972 -1.16056 D33 0.95847 -0.00006 -0.01017 0.00027 -0.00990 0.94857 D34 -1.16074 0.00000 -0.00965 0.00018 -0.00947 -1.17021 D35 0.90073 -0.00001 -0.00951 0.00021 -0.00929 0.89143 D36 3.01004 -0.00003 -0.00976 0.00028 -0.00948 3.00056 D37 1.00096 0.00000 0.00075 0.00040 0.00115 1.00211 D38 -1.09972 -0.00001 0.00057 0.00034 0.00091 -1.09881 D39 3.13433 0.00000 0.00043 0.00023 0.00066 3.13499 D40 -3.13230 0.00001 0.00126 0.00055 0.00181 -3.13049 D41 1.05021 0.00000 0.00108 0.00049 0.00157 1.05177 D42 -0.99893 0.00001 0.00094 0.00038 0.00132 -0.99761 D43 -1.09628 0.00001 0.00116 0.00063 0.00179 -1.09449 D44 3.08623 0.00000 0.00098 0.00057 0.00155 3.08778 D45 1.03709 0.00000 0.00084 0.00046 0.00131 1.03839 D46 -0.95042 0.00000 -0.00028 -0.00024 -0.00052 -0.95094 D47 -3.05358 0.00000 -0.00015 -0.00031 -0.00046 -3.05404 D48 1.11678 -0.00001 -0.00027 -0.00033 -0.00059 1.11619 D49 1.16579 0.00000 -0.00012 -0.00019 -0.00030 1.16549 D50 -0.93737 0.00000 0.00001 -0.00025 -0.00024 -0.93761 D51 -3.05020 0.00000 -0.00011 -0.00027 -0.00038 -3.05057 D52 -3.09176 0.00000 0.00004 -0.00008 -0.00005 -3.09181 D53 1.08826 0.00001 0.00016 -0.00015 0.00002 1.08828 D54 -1.02456 0.00000 0.00004 -0.00016 -0.00012 -1.02468 D55 0.94285 0.00001 -0.00015 -0.00005 -0.00020 0.94265 D56 -1.16882 0.00000 -0.00014 0.00005 -0.00009 -1.16890 D57 3.08125 0.00000 -0.00009 0.00004 -0.00005 3.08120 D58 3.04941 0.00000 -0.00023 0.00005 -0.00017 3.04924 D59 0.93774 0.00000 -0.00022 0.00016 -0.00006 0.93768 D60 -1.09538 0.00000 -0.00016 0.00014 -0.00002 -1.09540 D61 -1.17349 0.00001 -0.00019 0.00007 -0.00012 -1.17361 D62 2.99802 0.00001 -0.00018 0.00017 0.00000 2.99802 D63 0.96490 0.00000 -0.00012 0.00016 0.00004 0.96494 D64 0.97410 0.00001 -0.00119 0.00275 0.00156 0.97565 D65 3.08108 0.00002 -0.00120 0.00269 0.00149 3.08257 D66 -1.14195 0.00001 -0.00127 0.00270 0.00143 -1.14051 D67 -1.24037 0.00000 -0.00224 -0.00054 -0.00278 -1.24314 D68 0.87302 0.00000 -0.00213 -0.00061 -0.00274 0.87028 D69 2.95802 0.00000 -0.00217 -0.00059 -0.00276 2.95525 D70 2.96002 -0.00004 -0.00219 -0.00050 -0.00269 2.95733 D71 -1.20979 -0.00005 -0.00208 -0.00057 -0.00265 -1.21244 D72 0.87522 -0.00004 -0.00212 -0.00055 -0.00267 0.87254 D73 0.90689 -0.00002 -0.00246 -0.00041 -0.00287 0.90403 D74 3.02027 -0.00002 -0.00235 -0.00048 -0.00283 3.01744 D75 -1.17791 -0.00002 -0.00240 -0.00045 -0.00285 -1.18076 D76 1.10922 0.00001 -0.00842 0.00018 -0.00824 1.10098 D77 -3.08763 0.00001 -0.00800 0.00006 -0.00794 -3.09557 D78 -1.00466 -0.00002 -0.00809 0.00013 -0.00796 -1.01263 D79 -3.08644 -0.00002 -0.00783 -0.00003 -0.00785 -3.09430 D80 -1.00011 -0.00002 -0.00741 -0.00015 -0.00756 -1.00767 D81 1.08286 -0.00005 -0.00750 -0.00008 -0.00758 1.07528 D82 -1.03434 0.00002 -0.00772 -0.00012 -0.00784 -1.04218 D83 1.05199 0.00001 -0.00730 -0.00024 -0.00754 1.04445 D84 3.13496 -0.00001 -0.00739 -0.00017 -0.00756 3.12740 D85 0.96732 -0.00005 -0.00475 -0.00223 -0.00698 0.96034 D86 3.05087 -0.00004 -0.00461 -0.00227 -0.00687 3.04399 D87 -1.15052 -0.00003 -0.00449 -0.00225 -0.00674 -1.15726 D88 -1.15839 -0.00001 -0.00526 -0.00203 -0.00729 -1.16568 D89 0.92515 0.00000 -0.00511 -0.00208 -0.00719 0.91797 D90 3.00695 0.00001 -0.00499 -0.00206 -0.00705 2.99990 D91 3.08480 0.00000 -0.00533 -0.00210 -0.00743 3.07737 D92 -1.11484 0.00001 -0.00519 -0.00214 -0.00733 -1.12216 D93 0.96696 0.00001 -0.00507 -0.00212 -0.00720 0.95977 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.030224 0.001800 NO RMS Displacement 0.007127 0.001200 NO Predicted change in Energy=-4.353891D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037066 -0.053070 0.013270 2 6 0 0.003473 -0.010170 1.547006 3 6 0 1.469940 0.031887 1.997367 4 6 0 2.256458 -1.165010 1.462521 5 6 0 2.197818 -1.238498 -0.060064 6 6 0 0.755164 -1.240287 -0.538722 7 1 0 0.288158 -2.175992 -0.214095 8 1 0 0.744418 -1.231027 -1.630703 9 1 0 2.694352 -2.154234 -0.403711 10 8 0 2.826634 -0.108839 -0.659241 11 1 0 3.729200 -0.048652 -0.333646 12 1 0 1.846208 -2.094950 1.870632 13 1 0 3.300787 -1.113302 1.788826 14 1 0 1.545750 0.055445 3.085912 15 1 0 1.933053 0.947883 1.619609 16 6 0 -0.867420 1.115101 2.174225 17 6 0 -2.283902 1.072516 1.587019 18 1 0 -2.304206 1.405605 0.548461 19 1 0 -2.697399 0.060750 1.629968 20 1 0 -2.944480 1.730577 2.156303 21 6 0 -0.985416 0.890629 3.687274 22 1 0 -0.019104 0.953800 4.188932 23 1 0 -1.634029 1.649510 4.131327 24 1 0 -1.419251 -0.089636 3.903012 25 6 0 -0.274877 2.506495 1.926396 26 1 0 -0.110201 2.690247 0.862689 27 1 0 -0.962255 3.272772 2.293529 28 1 0 0.675250 2.638883 2.446891 29 1 0 -0.425447 -0.958455 1.906340 30 1 0 -1.065258 -0.127860 -0.343005 31 1 0 0.383347 0.871315 -0.393719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534871 0.000000 3 C 2.492975 1.534640 0.000000 4 C 2.932062 2.533128 1.528802 0.000000 5 C 2.530874 2.984396 2.525215 1.525485 0.000000 6 C 1.530296 2.535447 2.925932 2.502903 1.519989 7 H 2.159690 2.805941 3.340943 2.776207 2.132937 8 H 2.168166 3.483867 3.909504 3.443640 2.139938 9 H 3.471226 3.955141 3.470373 2.157113 1.096910 10 O 2.942135 3.584341 2.986301 2.437719 1.424975 11 H 3.782212 4.173653 3.247209 2.577099 1.958497 12 H 3.341525 2.801199 2.163579 1.095285 2.141198 13 H 3.926571 3.485349 2.169550 1.095341 2.156527 14 H 3.458065 2.179715 1.091436 2.151747 3.463618 15 H 2.731960 2.155555 1.093721 2.143265 2.769777 16 C 2.593037 1.555021 2.582224 3.932435 4.463985 17 C 2.965114 2.530986 3.916966 5.063288 5.304666 18 H 2.748470 2.885635 4.269732 5.314435 5.256406 19 H 3.115131 2.703077 4.183602 5.105999 5.339233 20 H 4.028281 3.477336 4.732643 5.992955 6.338053 21 C 3.910019 2.523903 3.101934 4.436770 5.358051 22 H 4.295378 2.812387 2.805376 4.135319 5.270189 23 H 4.733652 3.480612 4.099403 5.493627 6.371138 24 H 4.128180 2.753402 3.463188 4.541285 5.487171 25 C 3.204369 2.560277 3.028714 4.483613 4.907670 26 H 2.872743 2.788092 3.294119 4.563319 4.649028 27 H 4.137244 3.502518 4.062834 5.544781 5.989743 28 H 3.698178 2.877248 2.762251 4.235423 4.861803 29 H 2.134075 1.101063 2.140456 2.726216 3.290393 30 H 1.090735 2.174437 3.453996 3.920383 3.458503 31 H 1.094018 2.165117 2.757284 3.331785 2.802667 6 7 8 9 10 6 C 0.000000 7 H 1.094998 0.000000 8 H 1.092073 1.762927 0.000000 9 H 2.148017 2.413752 2.481947 0.000000 10 O 2.363406 3.303806 2.557081 2.065535 0.000000 11 H 3.210442 4.047300 3.462555 2.347189 0.961385 12 H 2.779535 2.603877 3.770896 2.428065 3.362459 13 H 3.451638 3.770535 4.271073 2.501705 2.688271 14 H 3.929621 4.177426 4.954150 4.287125 3.961543 15 H 3.291490 3.978284 4.089624 3.781075 2.666140 16 C 3.942171 4.227378 4.751822 5.479099 4.813792 17 C 4.370784 4.517998 4.983048 6.257630 5.706037 18 H 4.188372 4.486611 4.581997 6.210046 5.484305 19 H 4.279733 4.161387 4.913937 6.173572 5.981988 20 H 5.456790 5.597322 6.059743 7.310394 6.679558 21 C 5.042764 5.123167 5.981190 6.288724 5.867099 22 H 5.269177 5.410791 6.262954 6.173743 5.721207 23 H 5.989033 6.100160 6.866985 7.332797 6.777820 24 H 5.077507 4.921250 6.050309 6.303346 6.232340 25 C 4.601757 5.179227 5.259372 5.997343 4.810911 26 H 4.261679 4.999843 4.724803 5.739189 4.333146 27 H 5.598114 6.127050 6.212611 7.078014 5.874506 28 H 4.895736 5.514862 5.622078 5.930993 4.671882 29 H 2.729762 2.547130 3.735445 4.061941 4.228485 30 H 2.142367 2.458292 2.479934 4.271364 3.904765 31 H 2.148985 3.054080 2.465835 3.807203 2.645913 11 12 13 14 15 11 H 0.000000 12 H 3.548498 0.000000 13 H 2.412863 1.756737 0.000000 14 H 4.058530 2.488248 2.475592 0.000000 15 H 2.834507 3.054405 2.479478 1.759686 0.000000 16 C 5.364015 4.214306 4.742179 2.788805 2.859757 17 C 6.411191 5.212589 6.000606 4.236431 4.218922 18 H 6.268570 5.588199 6.268919 4.804555 4.394455 19 H 6.720784 5.034812 6.114072 4.485991 4.714680 20 H 7.341901 6.137341 6.872121 4.881845 4.969002 21 C 6.267188 4.497996 5.098174 2.732392 3.577147 22 H 5.958893 4.260139 4.588584 2.114820 3.226822 23 H 7.182197 5.589613 6.121506 3.707415 4.418719 24 H 6.667646 4.337635 5.272233 3.078950 4.186684 25 C 5.260152 5.067091 5.089915 3.266008 2.719990 26 H 4.865571 5.267029 5.192259 3.824536 2.789919 27 H 6.320099 6.072788 6.137255 4.155617 3.773869 28 H 4.927559 4.910437 4.626595 2.800048 2.264055 29 H 4.806908 2.540337 3.731301 2.510976 3.046123 30 H 4.795121 4.152863 4.957636 4.313749 3.741517 31 H 3.470545 4.008239 4.148935 3.758278 2.541838 16 17 18 19 20 16 C 0.000000 17 C 1.533964 0.000000 18 H 2.189031 1.090855 0.000000 19 H 2.180985 1.093844 1.769998 0.000000 20 H 2.166405 1.092470 1.760884 1.768162 0.000000 21 C 1.534154 2.475928 3.443336 2.802159 2.624371 22 H 2.191963 3.451572 4.321903 3.810394 3.645927 23 H 2.168762 2.688635 3.653157 3.148286 2.371619 24 H 2.178213 2.731674 3.777817 2.612088 2.947964 25 C 1.532483 2.491516 2.688650 3.455163 2.789567 26 H 2.185084 2.804760 2.561777 3.767833 3.259991 27 H 2.163047 2.662148 2.886592 3.710542 2.515237 28 H 2.185427 3.456800 3.741948 4.323066 3.743249 29 H 2.136993 2.771402 3.310944 2.505380 3.693089 30 H 2.814345 2.578951 2.163612 2.567505 3.637554 31 H 2.866738 3.328366 2.897604 3.774033 4.279647 21 22 23 24 25 21 C 0.000000 22 H 1.090600 0.000000 23 H 1.092603 1.759349 0.000000 24 H 1.093470 1.769441 1.767169 0.000000 25 C 2.493307 2.755966 2.728266 3.457817 0.000000 26 H 3.461633 3.753323 3.753555 4.322606 1.091951 27 H 2.760012 3.140018 2.542393 3.755672 1.092911 28 H 2.711596 2.521178 3.024723 3.735243 1.091414 29 H 2.627624 3.005339 3.634930 2.393574 3.468278 30 H 4.157745 4.775236 4.847905 4.260919 3.565769 31 H 4.304462 4.601028 5.015120 4.757592 2.913762 26 27 28 29 30 26 H 0.000000 27 H 1.764266 0.000000 28 H 1.768974 1.762600 0.000000 29 H 3.808099 4.282682 3.800602 0.000000 30 H 3.210538 4.304209 4.297413 2.481693 0.000000 31 H 2.265097 3.846939 3.358358 3.048357 1.760505 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 0.389921 1.257274 -0.004116 2 6 0 -0.398731 0.014602 -0.439577 3 6 0 0.395064 -1.235483 -0.036717 4 6 0 1.795478 -1.233565 -0.649962 5 6 0 2.579720 0.012688 -0.251316 6 6 0 1.798799 1.268864 -0.601389 7 1 0 1.734465 1.338833 -1.692254 8 1 0 2.354605 2.140752 -0.249942 9 1 0 3.541901 0.026112 -0.777851 10 8 0 2.811606 0.053045 1.154086 11 1 0 3.258928 -0.756327 1.416919 12 1 0 1.725581 -1.264543 -1.742575 13 1 0 2.347678 -2.129243 -0.345645 14 1 0 -0.127838 -2.145710 -0.335535 15 1 0 0.493472 -1.260043 1.052291 16 6 0 -1.873920 -0.005949 0.051834 17 6 0 -2.560599 1.322287 -0.290661 18 1 0 -2.191021 2.142540 0.326235 19 1 0 -2.404624 1.586619 -1.340564 20 1 0 -3.636659 1.241646 -0.120121 21 6 0 -2.639888 -1.123435 -0.667991 22 1 0 -2.239973 -2.111271 -0.436354 23 1 0 -3.689485 -1.116752 -0.364541 24 1 0 -2.603040 -0.985210 -1.752063 25 6 0 -1.973193 -0.234317 1.563951 26 1 0 -1.388463 0.500435 2.121254 27 1 0 -3.013950 -0.143439 1.884920 28 1 0 -1.627043 -1.230480 1.845063 29 1 0 -0.448012 0.034498 -1.539356 30 1 0 -0.124361 2.167983 -0.313676 31 1 0 0.469095 1.281444 1.086766 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9833193 0.6784258 0.6320064 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 700.2023660915 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= 3.28D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/124646/Gau-30612.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002169 -0.000044 0.000183 Ang= -0.25 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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(RM062X) = -468.266466464 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0043 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 -0.000008081 0.000004021 -0.000002676 2 6 0.000009983 0.000022426 0.000012738 3 6 -0.000017216 0.000021076 0.000004199 4 6 0.000000072 -0.000002381 0.000021408 5 6 -0.000006167 0.000008481 -0.000025415 6 6 -0.000000398 0.000005288 0.000002444 7 1 -0.000008743 -0.000001019 -0.000000167 8 1 -0.000000194 0.000001971 -0.000008720 9 1 0.000000164 -0.000013293 0.000003322 10 8 -0.000029615 0.000021433 0.000005458 11 1 0.000027082 -0.000020145 -0.000003463 12 1 -0.000007248 -0.000005046 -0.000007233 13 1 0.000007065 -0.000008499 -0.000002300 14 1 0.000008573 0.000001720 -0.000032876 15 1 0.000003776 0.000004644 -0.000018853 16 6 0.000040560 0.000031992 0.000005716 17 6 -0.000001928 0.000014583 -0.000007165 18 1 0.000001299 0.000026752 0.000030986 19 1 0.000014106 -0.000038671 -0.000013327 20 1 -0.000008927 0.000001087 0.000005387 21 6 0.000025517 -0.000030102 -0.000027479 22 1 -0.000012911 -0.000023960 0.000052247 23 1 -0.000004762 0.000036494 0.000017803 24 1 -0.000018030 0.000066475 -0.000011646 25 6 0.000019390 -0.000003317 0.000030961 26 1 0.000005564 -0.000019123 0.000018379 27 1 0.000005387 0.000002821 -0.000019558 28 1 -0.000016851 -0.000062664 0.000010976 29 1 -0.000035365 -0.000009791 -0.000011462 30 1 0.000003754 -0.000011608 -0.000000568 31 1 0.000004145 -0.000021644 -0.000029116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066475 RMS 0.000019753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087798 RMS 0.000022800 Search for a local minimum. Step number 11 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 9 10 11 DE= -5.60D-06 DEPred=-4.35D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 4.43D-02 DXNew= 5.4491D-01 1.3278D-01 Trust test= 1.29D+00 RLast= 4.43D-02 DXMaxT set to 3.24D-01 ITU= 1 1 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00004 0.00085 0.00344 0.00401 0.00576 Eigenvalues --- 0.00608 0.00681 0.00736 0.01888 0.02095 Eigenvalues --- 0.03568 0.03763 0.03970 0.04387 0.04525 Eigenvalues --- 0.04826 0.04895 0.04938 0.04997 0.05237 Eigenvalues --- 0.05376 0.05391 0.05451 0.05563 0.05600 Eigenvalues --- 0.05621 0.05677 0.05979 0.06309 0.06497 Eigenvalues --- 0.06570 0.07908 0.08159 0.08270 0.08294 Eigenvalues --- 0.08332 0.08646 0.09334 0.12192 0.13310 Eigenvalues --- 0.13719 0.15171 0.15555 0.15885 0.15929 Eigenvalues --- 0.15982 0.15999 0.16035 0.16087 0.16167 Eigenvalues --- 0.16194 0.16509 0.17108 0.18750 0.21008 Eigenvalues --- 0.21232 0.27412 0.28029 0.28208 0.28956 Eigenvalues --- 0.29461 0.29548 0.29656 0.29903 0.30984 Eigenvalues --- 0.32694 0.33344 0.33583 0.34043 0.34089 Eigenvalues --- 0.34114 0.34167 0.34265 0.34293 0.34308 Eigenvalues --- 0.34340 0.34376 0.34440 0.34474 0.34504 Eigenvalues --- 0.34589 0.34763 0.35418 0.36294 0.38027 Eigenvalues --- 0.40870 0.62667 Eigenvalue 1 is 4.32D-05 Eigenvector: D76 D31 D32 D33 D82 1 -0.22425 -0.21977 -0.21883 -0.21833 -0.21286 D34 D79 D35 D36 D77 1 -0.21115 -0.21073 -0.21021 -0.20971 -0.20860 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.08841215D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.46774 0.92038 -1.01282 0.54659 -0.92188 Iteration 1 RMS(Cart)= 0.02500702 RMS(Int)= 0.00027116 Iteration 2 RMS(Cart)= 0.00032451 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90049 0.00004 0.00012 0.00001 0.00013 2.90062 R2 2.89184 0.00000 0.00014 0.00007 0.00021 2.89205 R3 2.06119 0.00000 -0.00014 0.00002 -0.00012 2.06107 R4 2.06739 -0.00001 0.00026 -0.00002 0.00023 2.06763 R5 2.90005 0.00000 0.00019 0.00001 0.00020 2.90025 R6 2.93856 0.00000 -0.00028 0.00027 -0.00001 2.93855 R7 2.08071 0.00002 0.00001 -0.00006 -0.00005 2.08066 R8 2.88902 0.00000 -0.00051 0.00011 -0.00039 2.88862 R9 2.06251 -0.00003 0.00016 -0.00002 0.00015 2.06266 R10 2.06683 0.00001 -0.00006 -0.00001 -0.00007 2.06676 R11 2.88275 0.00001 -0.00030 0.00027 -0.00003 2.88272 R12 2.06979 0.00000 0.00000 -0.00003 -0.00003 2.06976 R13 2.06990 0.00001 -0.00011 0.00002 -0.00009 2.06981 R14 2.87236 0.00000 -0.00048 0.00014 -0.00033 2.87203 R15 2.07286 0.00001 -0.00028 0.00010 -0.00018 2.07268 R16 2.69281 0.00001 0.00119 -0.00060 0.00059 2.69340 R17 2.06925 0.00000 0.00007 -0.00003 0.00004 2.06929 R18 2.06372 0.00001 -0.00010 0.00002 -0.00008 2.06364 R19 1.81675 0.00002 -0.00015 0.00001 -0.00014 1.81661 R20 2.89877 0.00000 -0.00011 -0.00006 -0.00017 2.89860 R21 2.89913 0.00002 -0.00023 -0.00005 -0.00027 2.89886 R22 2.89597 -0.00009 0.00019 -0.00003 0.00016 2.89614 R23 2.06142 -0.00002 0.00013 0.00005 0.00018 2.06160 R24 2.06707 0.00004 -0.00011 0.00001 -0.00010 2.06697 R25 2.06447 0.00001 -0.00002 0.00003 0.00001 2.06448 R26 2.06094 0.00001 0.00004 0.00005 0.00010 2.06103 R27 2.06472 0.00004 0.00000 0.00003 0.00003 2.06475 R28 2.06636 -0.00005 -0.00026 -0.00006 -0.00032 2.06604 R29 2.06349 -0.00002 0.00023 0.00002 0.00025 2.06373 R30 2.06530 -0.00001 -0.00026 0.00003 -0.00023 2.06507 R31 2.06247 -0.00002 -0.00001 0.00002 0.00001 2.06249 A1 1.94814 0.00001 -0.00026 0.00003 -0.00023 1.94791 A2 1.93180 -0.00001 -0.00006 -0.00017 -0.00023 1.93156 A3 1.91556 0.00003 0.00044 0.00011 0.00055 1.91611 A4 1.89336 0.00000 -0.00084 0.00002 -0.00082 1.89254 A5 1.89904 -0.00004 0.00120 -0.00006 0.00114 1.90018 A6 1.87410 0.00000 -0.00047 0.00007 -0.00040 1.87369 A7 1.89574 -0.00002 -0.00093 0.00018 -0.00074 1.89499 A8 1.99159 0.00005 0.00097 -0.00008 0.00089 1.99249 A9 1.86685 -0.00003 -0.00064 -0.00005 -0.00070 1.86615 A10 1.97901 -0.00004 -0.00183 -0.00010 -0.00193 1.97708 A11 1.87557 0.00004 0.00120 0.00010 0.00131 1.87687 A12 1.84775 -0.00001 0.00140 -0.00005 0.00135 1.84910 A13 1.94711 0.00002 0.00008 0.00013 0.00021 1.94732 A14 1.93869 0.00000 0.00101 -0.00016 0.00085 1.93954 A15 1.90309 -0.00001 -0.00102 -0.00001 -0.00104 1.90205 A16 1.90719 -0.00001 0.00153 0.00006 0.00159 1.90878 A17 1.89337 0.00000 -0.00075 -0.00014 -0.00089 1.89248 A18 1.87233 0.00000 -0.00095 0.00012 -0.00083 1.87150 A19 1.94671 0.00000 -0.00116 -0.00022 -0.00137 1.94533 A20 1.91948 0.00000 0.00062 0.00007 0.00069 1.92017 A21 1.92765 0.00001 0.00029 -0.00004 0.00025 1.92790 A22 1.89294 0.00000 0.00042 0.00011 0.00053 1.89347 A23 1.91374 0.00000 -0.00006 -0.00004 -0.00010 1.91364 A24 1.86105 0.00000 -0.00005 0.00013 0.00007 1.86112 A25 1.92928 0.00000 0.00059 -0.00025 0.00034 1.92962 A26 1.91294 -0.00001 0.00076 -0.00029 0.00048 1.91342 A27 1.94392 0.00000 -0.00042 0.00018 -0.00024 1.94368 A28 1.90710 0.00000 0.00033 -0.00027 0.00007 1.90716 A29 1.86225 0.00000 -0.00044 0.00016 -0.00028 1.86197 A30 1.90745 0.00000 -0.00085 0.00047 -0.00038 1.90707 A31 1.95719 -0.00001 0.00134 -0.00011 0.00123 1.95842 A32 1.91263 0.00000 -0.00074 0.00003 -0.00071 1.91193 A33 1.92731 0.00000 0.00001 -0.00009 -0.00008 1.92723 A34 1.88855 0.00001 -0.00013 -0.00004 -0.00016 1.88839 A35 1.90097 0.00000 -0.00018 0.00008 -0.00010 1.90087 A36 1.87495 0.00000 -0.00038 0.00014 -0.00024 1.87472 A37 1.89812 -0.00001 -0.00055 0.00046 -0.00009 1.89803 A38 1.92055 -0.00002 0.00230 0.00004 0.00234 1.92289 A39 1.91240 0.00007 -0.00093 0.00004 -0.00089 1.91151 A40 1.95545 -0.00005 -0.00154 0.00009 -0.00144 1.95401 A41 1.87806 -0.00004 -0.00062 -0.00001 -0.00064 1.87743 A42 1.89689 0.00006 -0.00014 -0.00015 -0.00029 1.89660 A43 1.89872 -0.00002 0.00096 -0.00002 0.00093 1.89965 A44 1.95321 0.00000 -0.00018 -0.00038 -0.00056 1.95265 A45 1.93876 -0.00003 0.00033 0.00009 0.00041 1.93918 A46 1.92001 0.00002 -0.00093 0.00009 -0.00084 1.91917 A47 1.88891 0.00001 0.00021 0.00004 0.00024 1.88916 A48 1.87647 -0.00001 0.00059 0.00011 0.00070 1.87717 A49 1.88402 0.00001 0.00002 0.00006 0.00008 1.88410 A50 1.95739 0.00009 0.00072 -0.00019 0.00053 1.95792 A51 1.92288 -0.00002 0.00026 0.00010 0.00036 1.92324 A52 1.93506 -0.00002 -0.00111 -0.00007 -0.00118 1.93389 A53 1.87424 -0.00003 0.00080 0.00013 0.00092 1.87517 A54 1.88884 -0.00002 -0.00067 0.00003 -0.00065 1.88820 A55 1.88278 0.00000 0.00002 0.00002 0.00004 1.88281 A56 1.94833 -0.00001 -0.00044 0.00002 -0.00042 1.94792 A57 1.91673 0.00003 0.00051 -0.00009 0.00042 1.91715 A58 1.94939 -0.00009 -0.00028 -0.00012 -0.00040 1.94898 A59 1.87979 0.00000 0.00042 0.00005 0.00047 1.88025 A60 1.88901 0.00004 -0.00042 0.00007 -0.00035 1.88866 A61 1.87788 0.00003 0.00025 0.00009 0.00033 1.87821 D1 0.98753 0.00000 -0.00021 -0.00045 -0.00066 0.98687 D2 -3.06919 -0.00003 -0.00268 -0.00048 -0.00316 -3.07235 D3 -1.03198 -0.00002 -0.00082 -0.00063 -0.00145 -1.03342 D4 3.09830 0.00000 -0.00150 -0.00052 -0.00201 3.09629 D5 -0.95842 -0.00002 -0.00397 -0.00055 -0.00452 -0.96294 D6 1.07879 -0.00002 -0.00211 -0.00070 -0.00280 1.07599 D7 -1.11937 0.00002 -0.00184 -0.00047 -0.00231 -1.12168 D8 1.10710 -0.00001 -0.00431 -0.00050 -0.00481 1.10228 D9 -3.13887 0.00000 -0.00245 -0.00065 -0.00310 3.14121 D10 -0.98143 -0.00002 0.00221 -0.00016 0.00205 -0.97938 D11 1.11618 -0.00001 0.00242 -0.00026 0.00216 1.11834 D12 -3.10497 -0.00001 0.00151 -0.00012 0.00139 -3.10358 D13 -3.11445 -0.00001 0.00303 0.00002 0.00304 -3.11141 D14 -1.01684 0.00000 0.00323 -0.00008 0.00316 -1.01369 D15 1.04519 0.00000 0.00233 0.00006 0.00239 1.04758 D16 1.13508 0.00000 0.00340 -0.00004 0.00336 1.13844 D17 -3.05049 0.00001 0.00361 -0.00014 0.00347 -3.04703 D18 -0.98846 0.00001 0.00270 0.00000 0.00270 -0.98576 D19 -1.00134 0.00001 -0.00303 0.00042 -0.00261 -1.00395 D20 -3.13390 0.00001 -0.00578 0.00036 -0.00542 -3.13931 D21 1.08953 0.00001 -0.00458 0.00032 -0.00426 1.08526 D22 3.04823 -0.00001 -0.00217 0.00044 -0.00173 3.04650 D23 0.91568 -0.00001 -0.00492 0.00039 -0.00453 0.91115 D24 -1.14408 -0.00001 -0.00372 0.00034 -0.00338 -1.14746 D25 1.01251 -0.00001 -0.00363 0.00050 -0.00312 1.00939 D26 -1.12004 -0.00001 -0.00637 0.00044 -0.00593 -1.12597 D27 3.10338 -0.00001 -0.00517 0.00040 -0.00477 3.09861 D28 0.87803 -0.00001 -0.02987 -0.00254 -0.03240 0.84563 D29 2.93967 -0.00003 -0.02982 -0.00250 -0.03232 2.90735 D30 -1.23439 -0.00004 -0.03025 -0.00244 -0.03269 -1.26708 D31 3.06099 -0.00002 -0.03189 -0.00243 -0.03432 3.02667 D32 -1.16056 -0.00004 -0.03184 -0.00239 -0.03423 -1.19479 D33 0.94857 -0.00006 -0.03227 -0.00234 -0.03461 0.91397 D34 -1.17021 0.00000 -0.03053 -0.00239 -0.03292 -1.20313 D35 0.89143 -0.00002 -0.03048 -0.00236 -0.03284 0.85860 D36 3.00056 -0.00003 -0.03091 -0.00230 -0.03321 2.96735 D37 1.00211 0.00000 0.00252 0.00009 0.00260 1.00471 D38 -1.09881 0.00000 0.00232 0.00004 0.00236 -1.09645 D39 3.13499 -0.00001 0.00184 -0.00014 0.00170 3.13669 D40 -3.13049 0.00001 0.00493 0.00001 0.00495 -3.12555 D41 1.05177 0.00001 0.00474 -0.00003 0.00471 1.05648 D42 -0.99761 0.00000 0.00425 -0.00021 0.00404 -0.99357 D43 -1.09449 0.00000 0.00422 0.00011 0.00433 -1.09015 D44 3.08778 0.00000 0.00403 0.00006 0.00409 3.09187 D45 1.03839 0.00000 0.00354 -0.00011 0.00343 1.04183 D46 -0.95094 0.00000 0.00054 -0.00065 -0.00010 -0.95104 D47 -3.05404 0.00000 -0.00073 0.00003 -0.00070 -3.05474 D48 1.11619 0.00000 0.00011 -0.00049 -0.00039 1.11580 D49 1.16549 0.00000 0.00087 -0.00062 0.00025 1.16574 D50 -0.93761 0.00000 -0.00040 0.00005 -0.00035 -0.93796 D51 -3.05057 0.00000 0.00043 -0.00047 -0.00003 -3.05061 D52 -3.09181 0.00000 0.00101 -0.00043 0.00058 -3.09123 D53 1.08828 0.00000 -0.00026 0.00025 -0.00002 1.08826 D54 -1.02468 0.00000 0.00057 -0.00027 0.00030 -1.02439 D55 0.94265 0.00001 -0.00211 0.00074 -0.00138 0.94128 D56 -1.16890 0.00000 -0.00195 0.00080 -0.00115 -1.17006 D57 3.08120 0.00000 -0.00133 0.00060 -0.00073 3.08047 D58 3.04924 0.00000 -0.00059 0.00006 -0.00053 3.04871 D59 0.93768 0.00000 -0.00042 0.00011 -0.00031 0.93737 D60 -1.09540 0.00000 0.00019 -0.00008 0.00011 -1.09528 D61 -1.17361 0.00001 -0.00167 0.00056 -0.00110 -1.17471 D62 2.99802 0.00000 -0.00150 0.00062 -0.00088 2.99714 D63 0.96494 0.00000 -0.00089 0.00043 -0.00046 0.96448 D64 0.97565 0.00001 -0.00444 0.00343 -0.00101 0.97465 D65 3.08257 0.00001 -0.00425 0.00333 -0.00091 3.08166 D66 -1.14051 0.00001 -0.00454 0.00335 -0.00119 -1.14170 D67 -1.24314 0.00002 -0.00456 0.00032 -0.00424 -1.24738 D68 0.87028 0.00001 -0.00420 0.00017 -0.00403 0.86625 D69 2.95525 0.00002 -0.00457 0.00037 -0.00420 2.95105 D70 2.95733 -0.00003 -0.00438 0.00026 -0.00412 2.95321 D71 -1.21244 -0.00004 -0.00401 0.00011 -0.00390 -1.21634 D72 0.87254 -0.00003 -0.00438 0.00030 -0.00408 0.86846 D73 0.90403 -0.00002 -0.00509 0.00037 -0.00472 0.89931 D74 3.01744 -0.00002 -0.00473 0.00022 -0.00451 3.01294 D75 -1.18076 -0.00002 -0.00510 0.00042 -0.00468 -1.18544 D76 1.10098 -0.00002 -0.03259 -0.00228 -0.03487 1.06611 D77 -3.09557 -0.00001 -0.03093 -0.00218 -0.03311 -3.12868 D78 -1.01263 -0.00004 -0.03145 -0.00213 -0.03358 -1.04621 D79 -3.09430 -0.00003 -0.03072 -0.00222 -0.03293 -3.12723 D80 -1.00767 -0.00002 -0.02906 -0.00211 -0.03117 -1.03884 D81 1.07528 -0.00005 -0.02958 -0.00207 -0.03164 1.04364 D82 -1.04218 0.00001 -0.03071 -0.00241 -0.03312 -1.07530 D83 1.04445 0.00002 -0.02906 -0.00231 -0.03136 1.01309 D84 3.12740 -0.00001 -0.02957 -0.00226 -0.03183 3.09556 D85 0.96034 -0.00003 -0.01965 -0.00061 -0.02026 0.94009 D86 3.04399 -0.00002 -0.01907 -0.00060 -0.01966 3.02433 D87 -1.15726 -0.00002 -0.01860 -0.00063 -0.01923 -1.17649 D88 -1.16568 -0.00002 -0.02145 -0.00062 -0.02208 -1.18776 D89 0.91797 -0.00001 -0.02087 -0.00061 -0.02148 0.89649 D90 2.99990 0.00000 -0.02040 -0.00064 -0.02105 2.97885 D91 3.07737 0.00001 -0.02116 -0.00051 -0.02167 3.05570 D92 -1.12216 0.00002 -0.02057 -0.00050 -0.02108 -1.14324 D93 0.95977 0.00003 -0.02011 -0.00053 -0.02064 0.93912 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.114399 0.001800 NO RMS Displacement 0.025013 0.001200 NO Predicted change in Energy=-1.188090D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048666 -0.070260 0.018717 2 6 0 0.005608 -0.011658 1.551577 3 6 0 1.476143 0.048162 1.986777 4 6 0 2.267525 -1.148514 1.459258 5 6 0 2.196487 -1.237791 -0.061939 6 6 0 0.750191 -1.255353 -0.528577 7 1 0 0.293528 -2.191853 -0.191685 8 1 0 0.730549 -1.256431 -1.620433 9 1 0 2.697456 -2.152646 -0.401158 10 8 0 2.811391 -0.108942 -0.677602 11 1 0 3.715792 -0.038004 -0.359570 12 1 0 1.868241 -2.077262 1.880704 13 1 0 3.314133 -1.085023 1.775890 14 1 0 1.563325 0.088849 3.074043 15 1 0 1.927256 0.962571 1.591180 16 6 0 -0.866574 1.113731 2.176769 17 6 0 -2.275952 1.088367 1.571975 18 1 0 -2.280840 1.435557 0.537757 19 1 0 -2.696903 0.079115 1.596305 20 1 0 -2.938469 1.743359 2.142554 21 6 0 -1.005905 0.875728 3.685784 22 1 0 -0.042169 0.893263 4.196101 23 1 0 -1.628208 1.653713 4.134447 24 1 0 -1.479754 -0.089290 3.884564 25 6 0 -0.259825 2.502470 1.948669 26 1 0 -0.060278 2.685311 0.890655 27 1 0 -0.954437 3.272095 2.294181 28 1 0 0.674170 2.629500 2.498868 29 1 0 -0.412150 -0.960021 1.923553 30 1 0 -1.079236 -0.159964 -0.326887 31 1 0 0.357274 0.854652 -0.401876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534940 0.000000 3 C 2.492454 1.534748 0.000000 4 C 2.933007 2.533226 1.528593 0.000000 5 C 2.531865 2.984424 2.523848 1.525470 0.000000 6 C 1.530408 2.535394 2.924580 2.503039 1.519813 7 H 2.159287 2.806263 3.340949 2.776839 2.132680 8 H 2.168176 3.483769 3.907664 3.443608 2.139678 9 H 3.471859 3.955129 3.469495 2.157375 1.096813 10 O 2.943854 3.584846 2.984374 2.437759 1.425288 11 H 3.783554 4.173565 3.244811 2.576595 1.958662 12 H 3.342093 2.800794 2.163890 1.095270 2.141570 13 H 3.927571 3.485508 2.169513 1.095296 2.156406 14 H 3.458157 2.180479 1.091514 2.152788 3.463417 15 H 2.728305 2.154860 1.093683 2.142397 2.765299 16 C 2.593839 1.555014 2.580670 3.931305 4.463610 17 C 2.952259 2.532980 3.915649 5.065524 5.299377 18 H 2.742169 2.889655 4.259043 5.311706 5.249084 19 H 3.086140 2.704405 4.191389 5.115799 5.331911 20 H 4.018813 3.478063 4.731464 5.994347 6.333625 21 C 3.906224 2.522985 3.119624 4.446383 5.363553 22 H 4.287069 2.795473 2.810797 4.122360 5.261547 23 H 4.733527 3.480522 4.102106 5.494165 6.371714 24 H 4.122275 2.766795 3.515368 4.587610 5.514408 25 C 3.223080 2.559097 3.006437 4.467293 4.905666 26 H 2.890257 2.777553 3.242935 4.521083 4.625057 27 H 4.143610 3.500883 4.049193 5.533528 5.984872 28 H 3.736622 2.884449 2.751128 4.230007 4.881713 29 H 2.133588 1.101036 2.141514 2.726125 3.290034 30 H 1.090671 2.174283 3.453450 3.920249 3.458651 31 H 1.094142 2.165673 2.758253 3.335499 2.806524 6 7 8 9 10 6 C 0.000000 7 H 1.095021 0.000000 8 H 1.092033 1.762760 0.000000 9 H 2.147838 2.413356 2.481643 0.000000 10 O 2.363262 3.303675 2.556475 2.065461 0.000000 11 H 3.210185 4.047115 3.462082 2.347434 0.961311 12 H 2.780325 2.605312 3.771746 2.429028 3.362848 13 H 3.451576 3.771005 4.270748 2.501928 2.687955 14 H 3.930260 4.180785 4.953928 4.288074 3.958741 15 H 3.286037 3.974678 4.082957 3.777194 2.660302 16 C 3.942764 4.228747 4.752601 5.478799 4.813501 17 C 4.366107 4.524662 4.972785 6.255574 5.689921 18 H 4.191088 4.507500 4.579634 6.208074 5.458332 19 H 4.263612 4.158952 4.886564 6.170066 5.962157 20 H 5.452836 5.601818 6.051487 7.308417 6.666722 21 C 5.038474 5.112078 5.976396 6.291981 5.880515 22 H 5.250426 5.374319 6.249028 6.157751 5.735869 23 H 5.988593 6.098923 6.866682 7.332902 6.780325 24 H 5.080175 4.917429 6.045879 6.330398 6.263200 25 C 4.612821 5.188832 5.277183 5.994772 4.811355 26 H 4.266136 5.008330 4.740074 5.716616 4.302762 27 H 5.601028 6.131205 6.218596 7.073118 5.868932 28 H 4.925777 5.534384 5.663239 5.947500 4.707094 29 H 2.729689 2.547473 3.735432 4.061561 4.228659 30 H 2.141812 2.455877 2.480085 4.270796 3.906735 31 H 2.150013 3.054412 2.465945 3.810550 2.650892 11 12 13 14 15 11 H 0.000000 12 H 3.548358 0.000000 13 H 2.412004 1.756738 0.000000 14 H 4.054492 2.491800 2.475582 0.000000 15 H 2.829388 3.054159 2.479957 1.759181 0.000000 16 C 5.362610 4.212993 4.740626 2.785659 2.858540 17 C 6.395356 5.224066 6.001188 4.242086 4.205134 18 H 6.239886 5.599846 6.260193 4.798331 4.363655 19 H 6.705357 5.056816 6.125359 4.509251 4.707798 20 H 7.328919 6.145744 6.872351 4.885818 4.958721 21 C 6.284442 4.498797 5.114193 2.755784 3.605321 22 H 5.978601 4.223120 4.586480 2.117476 3.266351 23 H 7.184457 5.587905 6.122924 3.709331 4.425743 24 H 6.708875 4.379105 5.330979 3.154204 4.239544 25 C 5.252381 5.050468 5.066866 3.227369 2.698594 26 H 4.820603 5.232732 5.136702 3.760969 2.721922 27 H 6.309532 6.062516 6.121584 4.132841 3.759291 28 H 4.953555 4.895052 4.614085 2.752514 2.274373 29 H 4.806523 2.539733 3.731302 2.515205 3.046252 30 H 4.796690 4.151760 4.957730 4.314088 3.738724 31 H 3.475380 4.011148 4.153073 3.758062 2.539441 16 17 18 19 20 16 C 0.000000 17 C 1.533873 0.000000 18 H 2.188626 1.090950 0.000000 19 H 2.181163 1.093792 1.770188 0.000000 20 H 2.165721 1.092475 1.761417 1.768177 0.000000 21 C 1.534010 2.475162 3.442230 2.803568 2.620906 22 H 2.192248 3.451651 4.323103 3.803866 3.650791 23 H 2.168909 2.702860 3.661926 3.172323 2.385887 24 H 2.177111 2.714568 3.764043 2.597295 2.919084 25 C 1.532570 2.491256 2.685792 3.454875 2.790873 26 H 2.184963 2.814895 2.572415 3.773856 3.276965 27 H 2.163340 2.652669 2.866574 3.703828 2.509264 28 H 2.185222 3.455060 3.742130 4.322408 3.736758 29 H 2.138006 2.791641 3.339346 2.531204 3.706550 30 H 2.817058 2.568294 2.176499 2.524415 3.630085 31 H 2.866067 3.299180 2.860071 3.731244 4.257445 21 22 23 24 25 21 C 0.000000 22 H 1.090650 0.000000 23 H 1.092621 1.760002 0.000000 24 H 1.093300 1.768931 1.767071 0.000000 25 C 2.494092 2.772701 2.714864 3.457331 0.000000 26 H 3.461437 3.760018 3.747636 4.321668 1.092081 27 H 2.771604 3.179367 2.541595 3.755554 1.092789 28 H 2.703172 2.531454 2.988013 3.735152 1.091422 29 H 2.613040 2.955677 3.632968 2.396564 3.465931 30 H 4.144824 4.758383 4.847091 4.231043 3.596963 31 H 4.309022 4.615456 5.015861 4.758074 2.936184 26 27 28 29 30 26 H 0.000000 27 H 1.764574 0.000000 28 H 1.768863 1.762721 0.000000 29 H 3.805146 4.282786 3.794172 0.000000 30 H 3.258262 4.320255 4.340556 2.479833 0.000000 31 H 2.279540 3.851408 3.415380 3.048388 1.760292 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 0.389654 1.259056 -0.004283 2 6 0 -0.399012 0.016673 -0.440781 3 6 0 0.394917 -1.233177 -0.037045 4 6 0 1.794455 -1.232896 -0.651772 5 6 0 2.579421 0.012465 -0.251817 6 6 0 1.799426 1.269598 -0.599747 7 1 0 1.735843 1.341664 -1.690542 8 1 0 2.355740 2.140413 -0.246572 9 1 0 3.541708 0.026253 -0.777946 10 8 0 2.811411 0.050798 1.153942 11 1 0 3.257427 -0.759549 1.415714 12 1 0 1.724051 -1.263066 -1.744360 13 1 0 2.346130 -2.129114 -0.348257 14 1 0 -0.129346 -2.144282 -0.331051 15 1 0 0.495509 -1.254335 1.051797 16 6 0 -1.873823 -0.006467 0.051627 17 6 0 -2.551731 1.337091 -0.245116 18 1 0 -2.177858 2.132578 0.401097 19 1 0 -2.392690 1.637385 -1.284785 20 1 0 -3.628465 1.256280 -0.078937 21 6 0 -2.649431 -1.093257 -0.703691 22 1 0 -2.236462 -2.088090 -0.532576 23 1 0 -3.691377 -1.110300 -0.375241 24 1 0 -2.639858 -0.900296 -1.779786 25 6 0 -1.971463 -0.283533 1.555779 26 1 0 -1.362469 0.414870 2.133707 27 1 0 -3.007250 -0.174502 1.886607 28 1 0 -1.651735 -1.298028 1.800267 29 1 0 -0.447602 0.037943 -1.540539 30 1 0 -0.123201 2.169775 -0.315945 31 1 0 0.466154 1.284694 1.086881 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9837167 0.6785258 0.6321296 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 700.2546391150 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= 3.22D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/124646/Gau-30612.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.007628 -0.000261 0.000597 Ang= -0.88 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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(RM062X) = -468.266483259 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0043 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 0.000017825 0.000005587 0.000016524 2 6 0.000073768 0.000006576 -0.000049739 3 6 -0.000040699 -0.000000848 -0.000015700 4 6 -0.000020189 -0.000031167 0.000071639 5 6 0.000102435 0.000198969 -0.000139609 6 6 -0.000065475 -0.000013228 0.000009275 7 1 -0.000001420 -0.000004905 0.000005923 8 1 -0.000004582 0.000006553 -0.000036457 9 1 0.000009137 -0.000069064 0.000016717 10 8 -0.000158514 -0.000088487 0.000053899 11 1 0.000108744 -0.000019500 0.000014504 12 1 -0.000015691 -0.000007702 -0.000019774 13 1 0.000034365 -0.000003378 0.000005396 14 1 -0.000018213 -0.000014080 0.000019978 15 1 0.000011537 0.000002995 -0.000002908 16 6 0.000038367 0.000051495 0.000024389 17 6 0.000012696 0.000028556 0.000029767 18 1 0.000027500 0.000021932 -0.000007054 19 1 -0.000018956 -0.000035483 0.000000323 20 1 -0.000028525 0.000018599 -0.000003153 21 6 -0.000019190 -0.000015783 -0.000044750 22 1 0.000036016 -0.000010285 0.000025577 23 1 -0.000016656 0.000022277 0.000022496 24 1 -0.000006161 0.000027333 -0.000002429 25 6 -0.000030437 -0.000039729 0.000006447 26 1 -0.000002259 0.000012121 -0.000013526 27 1 -0.000013646 0.000023734 0.000010525 28 1 0.000020201 -0.000039742 0.000024411 29 1 -0.000029029 -0.000014398 0.000004530 30 1 -0.000010112 -0.000000297 -0.000010390 31 1 0.000007163 -0.000018652 -0.000016831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198969 RMS 0.000043338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126979 RMS 0.000020990 Search for a local minimum. Step number 12 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 9 10 11 12 DE= -1.68D-05 DEPred=-1.19D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 5.4491D-01 4.6586D-01 Trust test= 1.41D+00 RLast= 1.55D-01 DXMaxT set to 4.66D-01 ITU= 1 1 1 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00054 0.00155 0.00302 0.00336 0.00402 Eigenvalues --- 0.00584 0.00620 0.00735 0.01909 0.02101 Eigenvalues --- 0.03637 0.03782 0.03944 0.04386 0.04609 Eigenvalues --- 0.04826 0.04864 0.04920 0.04946 0.05168 Eigenvalues --- 0.05329 0.05377 0.05457 0.05563 0.05599 Eigenvalues --- 0.05619 0.05670 0.05955 0.06297 0.06515 Eigenvalues --- 0.06583 0.07917 0.08130 0.08240 0.08283 Eigenvalues --- 0.08352 0.08580 0.09173 0.12146 0.13299 Eigenvalues --- 0.13835 0.14815 0.15215 0.15867 0.15913 Eigenvalues --- 0.15976 0.15999 0.16019 0.16043 0.16060 Eigenvalues --- 0.16154 0.16289 0.16774 0.17871 0.20717 Eigenvalues --- 0.21128 0.27174 0.28025 0.28176 0.28849 Eigenvalues --- 0.29416 0.29468 0.29553 0.29843 0.30914 Eigenvalues --- 0.32069 0.33334 0.33732 0.34030 0.34077 Eigenvalues --- 0.34129 0.34150 0.34215 0.34281 0.34298 Eigenvalues --- 0.34328 0.34360 0.34370 0.34470 0.34498 Eigenvalues --- 0.34511 0.34620 0.35041 0.35411 0.36850 Eigenvalues --- 0.41620 0.59359 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.49901573D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06962 0.07271 -0.33102 0.22492 -0.03623 Iteration 1 RMS(Cart)= 0.00104485 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90062 0.00002 0.00003 0.00000 0.00003 2.90065 R2 2.89205 0.00000 0.00002 0.00000 0.00001 2.89207 R3 2.06107 0.00001 -0.00002 0.00004 0.00003 2.06110 R4 2.06763 -0.00001 -0.00001 0.00000 -0.00001 2.06762 R5 2.90025 -0.00002 0.00005 -0.00014 -0.00009 2.90016 R6 2.93855 0.00007 0.00002 0.00002 0.00004 2.93859 R7 2.08066 0.00003 -0.00003 0.00009 0.00006 2.08072 R8 2.88862 0.00002 0.00000 0.00002 0.00001 2.88864 R9 2.06266 0.00002 -0.00001 0.00007 0.00006 2.06272 R10 2.06676 0.00001 -0.00002 0.00002 0.00000 2.06676 R11 2.88272 0.00006 -0.00004 0.00016 0.00012 2.88284 R12 2.06976 0.00000 0.00000 0.00001 0.00001 2.06977 R13 2.06981 0.00004 -0.00003 0.00008 0.00004 2.06985 R14 2.87203 0.00006 -0.00003 0.00011 0.00008 2.87211 R15 2.07268 0.00006 -0.00006 0.00014 0.00008 2.07276 R16 2.69340 -0.00013 0.00013 -0.00019 -0.00006 2.69334 R17 2.06929 0.00001 -0.00001 0.00002 0.00002 2.06931 R18 2.06364 0.00003 -0.00003 0.00007 0.00004 2.06369 R19 1.81661 0.00010 -0.00005 0.00017 0.00012 1.81673 R20 2.89860 0.00001 0.00000 0.00006 0.00006 2.89866 R21 2.89886 0.00000 0.00000 0.00005 0.00006 2.89892 R22 2.89614 -0.00006 0.00001 -0.00017 -0.00016 2.89598 R23 2.06160 0.00001 -0.00001 0.00002 0.00001 2.06161 R24 2.06697 0.00005 -0.00002 0.00013 0.00011 2.06708 R25 2.06448 0.00002 -0.00002 0.00005 0.00003 2.06451 R26 2.06103 0.00004 0.00000 0.00009 0.00009 2.06112 R27 2.06475 0.00003 -0.00003 0.00007 0.00004 2.06479 R28 2.06604 -0.00002 -0.00004 -0.00001 -0.00005 2.06599 R29 2.06373 0.00002 0.00000 0.00003 0.00003 2.06376 R30 2.06507 0.00003 -0.00002 0.00007 0.00005 2.06512 R31 2.06249 0.00002 -0.00001 0.00001 0.00001 2.06249 A1 1.94791 0.00001 -0.00001 -0.00005 -0.00005 1.94785 A2 1.93156 -0.00001 0.00001 -0.00001 -0.00001 1.93156 A3 1.91611 0.00002 0.00000 0.00018 0.00018 1.91629 A4 1.89254 0.00000 0.00001 -0.00007 -0.00007 1.89247 A5 1.90018 -0.00003 0.00001 -0.00007 -0.00006 1.90012 A6 1.87369 0.00000 -0.00002 0.00002 0.00000 1.87369 A7 1.89499 0.00001 -0.00002 0.00014 0.00011 1.89511 A8 1.99249 0.00003 0.00001 0.00021 0.00022 1.99270 A9 1.86615 -0.00002 -0.00004 -0.00010 -0.00014 1.86602 A10 1.97708 -0.00003 -0.00002 -0.00016 -0.00018 1.97690 A11 1.87687 0.00001 0.00000 0.00009 0.00009 1.87696 A12 1.84910 -0.00001 0.00007 -0.00018 -0.00011 1.84899 A13 1.94732 0.00001 0.00003 0.00003 0.00006 1.94737 A14 1.93954 -0.00002 0.00002 -0.00013 -0.00011 1.93943 A15 1.90205 0.00000 -0.00002 0.00005 0.00003 1.90209 A16 1.90878 0.00000 0.00005 0.00006 0.00011 1.90890 A17 1.89248 -0.00001 -0.00008 -0.00009 -0.00017 1.89231 A18 1.87150 0.00001 -0.00002 0.00009 0.00007 1.87157 A19 1.94533 0.00000 -0.00006 -0.00005 -0.00011 1.94522 A20 1.92017 0.00000 0.00001 0.00005 0.00006 1.92023 A21 1.92790 0.00000 0.00000 -0.00001 -0.00001 1.92789 A22 1.89347 -0.00001 0.00005 -0.00013 -0.00008 1.89340 A23 1.91364 0.00000 0.00001 0.00000 0.00001 1.91365 A24 1.86112 0.00001 0.00000 0.00013 0.00013 1.86126 A25 1.92962 -0.00002 0.00008 -0.00016 -0.00009 1.92953 A26 1.91342 -0.00001 0.00010 -0.00018 -0.00008 1.91333 A27 1.94368 0.00001 -0.00011 0.00006 -0.00005 1.94363 A28 1.90716 0.00000 0.00007 -0.00005 0.00002 1.90718 A29 1.86197 0.00002 -0.00003 0.00011 0.00008 1.86206 A30 1.90707 0.00001 -0.00011 0.00023 0.00012 1.90719 A31 1.95842 -0.00001 -0.00001 -0.00001 -0.00002 1.95840 A32 1.91193 0.00001 -0.00005 -0.00001 -0.00007 1.91186 A33 1.92723 0.00000 0.00002 0.00002 0.00003 1.92726 A34 1.88839 0.00000 0.00004 -0.00011 -0.00007 1.88832 A35 1.90087 0.00000 0.00001 0.00006 0.00007 1.90094 A36 1.87472 0.00000 0.00000 0.00007 0.00006 1.87478 A37 1.89803 0.00000 0.00001 -0.00019 -0.00019 1.89784 A38 1.92289 0.00000 0.00009 -0.00008 0.00001 1.92290 A39 1.91151 0.00001 -0.00003 0.00001 -0.00002 1.91149 A40 1.95401 0.00001 -0.00004 0.00000 -0.00004 1.95397 A41 1.87743 0.00000 -0.00001 0.00013 0.00012 1.87755 A42 1.89660 0.00000 -0.00007 0.00009 0.00002 1.89662 A43 1.89965 -0.00002 0.00006 -0.00014 -0.00008 1.89957 A44 1.95265 -0.00004 -0.00005 -0.00013 -0.00019 1.95247 A45 1.93918 0.00000 0.00004 -0.00001 0.00003 1.93921 A46 1.91917 0.00004 -0.00002 0.00018 0.00016 1.91933 A47 1.88916 0.00002 0.00002 0.00002 0.00003 1.88919 A48 1.87717 0.00000 0.00003 -0.00007 -0.00004 1.87712 A49 1.88410 -0.00001 0.00000 0.00001 0.00000 1.88410 A50 1.95792 0.00001 0.00001 0.00009 0.00010 1.95802 A51 1.92324 0.00001 0.00006 -0.00001 0.00004 1.92329 A52 1.93389 0.00000 -0.00008 0.00008 0.00000 1.93389 A53 1.87517 -0.00001 0.00007 -0.00009 -0.00002 1.87514 A54 1.88820 0.00000 -0.00006 0.00001 -0.00005 1.88814 A55 1.88281 -0.00001 0.00001 -0.00009 -0.00008 1.88273 A56 1.94792 0.00001 -0.00001 0.00001 0.00000 1.94792 A57 1.91715 0.00001 0.00002 0.00007 0.00009 1.91724 A58 1.94898 -0.00006 -0.00003 -0.00024 -0.00026 1.94872 A59 1.88025 -0.00001 0.00002 0.00000 0.00001 1.88027 A60 1.88866 0.00002 -0.00001 0.00008 0.00007 1.88872 A61 1.87821 0.00002 0.00001 0.00010 0.00010 1.87831 D1 0.98687 0.00000 -0.00002 -0.00013 -0.00015 0.98672 D2 -3.07235 -0.00001 -0.00006 -0.00008 -0.00013 -3.07248 D3 -1.03342 -0.00001 0.00002 -0.00025 -0.00023 -1.03366 D4 3.09629 0.00000 -0.00001 -0.00027 -0.00027 3.09601 D5 -0.96294 -0.00001 -0.00005 -0.00021 -0.00026 -0.96320 D6 1.07599 -0.00001 0.00002 -0.00038 -0.00036 1.07563 D7 -1.12168 0.00001 -0.00003 -0.00014 -0.00016 -1.12184 D8 1.10228 0.00000 -0.00007 -0.00008 -0.00015 1.10213 D9 3.14121 0.00000 0.00000 -0.00025 -0.00025 3.14096 D10 -0.97938 -0.00001 0.00004 -0.00008 -0.00004 -0.97943 D11 1.11834 -0.00001 0.00004 -0.00024 -0.00019 1.11814 D12 -3.10358 -0.00001 0.00002 -0.00016 -0.00014 -3.10372 D13 -3.11141 -0.00001 0.00003 0.00002 0.00004 -3.11136 D14 -1.01369 -0.00001 0.00004 -0.00014 -0.00010 -1.01379 D15 1.04758 0.00000 0.00001 -0.00006 -0.00005 1.04753 D16 1.13844 0.00001 0.00004 0.00007 0.00011 1.13855 D17 -3.04703 0.00000 0.00005 -0.00009 -0.00004 -3.04706 D18 -0.98576 0.00001 0.00002 0.00000 0.00002 -0.98574 D19 -1.00395 0.00001 -0.00003 0.00013 0.00010 -1.00386 D20 -3.13931 0.00001 -0.00014 0.00013 -0.00001 -3.13932 D21 1.08526 0.00001 -0.00012 0.00007 -0.00005 1.08521 D22 3.04650 -0.00002 -0.00001 -0.00013 -0.00014 3.04636 D23 0.91115 -0.00002 -0.00012 -0.00013 -0.00025 0.91090 D24 -1.14746 -0.00002 -0.00010 -0.00019 -0.00029 -1.14776 D25 1.00939 0.00000 -0.00009 0.00013 0.00004 1.00943 D26 -1.12597 0.00000 -0.00019 0.00013 -0.00007 -1.12603 D27 3.09861 0.00000 -0.00018 0.00007 -0.00011 3.09850 D28 0.84563 -0.00001 -0.00073 -0.00034 -0.00107 0.84456 D29 2.90735 0.00000 -0.00071 -0.00022 -0.00093 2.90642 D30 -1.26708 -0.00001 -0.00068 -0.00039 -0.00107 -1.26815 D31 3.02667 0.00001 -0.00077 -0.00011 -0.00088 3.02579 D32 -1.19479 0.00001 -0.00075 0.00001 -0.00074 -1.19553 D33 0.91397 0.00000 -0.00072 -0.00017 -0.00089 0.91308 D34 -1.20313 0.00000 -0.00074 -0.00021 -0.00095 -1.20408 D35 0.85860 0.00000 -0.00072 -0.00009 -0.00081 0.85779 D36 2.96735 -0.00001 -0.00069 -0.00027 -0.00095 2.96639 D37 1.00471 0.00000 0.00000 0.00003 0.00003 1.00475 D38 -1.09645 0.00001 -0.00002 0.00019 0.00016 -1.09629 D39 3.13669 0.00000 -0.00003 -0.00001 -0.00003 3.13666 D40 -3.12555 -0.00001 0.00009 -0.00008 0.00001 -3.12554 D41 1.05648 0.00000 0.00006 0.00008 0.00014 1.05662 D42 -0.99357 -0.00001 0.00006 -0.00012 -0.00006 -0.99362 D43 -1.09015 -0.00001 0.00006 0.00001 0.00007 -1.09009 D44 3.09187 0.00001 0.00003 0.00017 0.00019 3.09207 D45 1.04183 0.00000 0.00003 -0.00003 0.00000 1.04182 D46 -0.95104 -0.00001 0.00000 -0.00022 -0.00022 -0.95126 D47 -3.05474 0.00001 -0.00020 0.00006 -0.00014 -3.05489 D48 1.11580 0.00001 -0.00006 -0.00015 -0.00021 1.11559 D49 1.16574 -0.00001 0.00000 -0.00027 -0.00027 1.16547 D50 -0.93796 0.00001 -0.00019 0.00001 -0.00019 -0.93815 D51 -3.05061 0.00000 -0.00005 -0.00020 -0.00025 -3.05086 D52 -3.09123 -0.00001 0.00003 -0.00018 -0.00014 -3.09137 D53 1.08826 0.00001 -0.00016 0.00010 -0.00007 1.08819 D54 -1.02439 0.00000 -0.00002 -0.00011 -0.00013 -1.02452 D55 0.94128 0.00001 0.00000 0.00029 0.00029 0.94157 D56 -1.17006 0.00001 0.00005 0.00039 0.00043 -1.16962 D57 3.08047 0.00001 0.00002 0.00034 0.00036 3.08083 D58 3.04871 -0.00001 0.00022 -0.00007 0.00015 3.04886 D59 0.93737 -0.00001 0.00026 0.00003 0.00029 0.93767 D60 -1.09528 -0.00002 0.00024 -0.00002 0.00022 -1.09506 D61 -1.17471 0.00000 0.00011 0.00024 0.00035 -1.17436 D62 2.99714 0.00000 0.00015 0.00034 0.00049 2.99763 D63 0.96448 0.00000 0.00013 0.00029 0.00042 0.96490 D64 0.97465 0.00002 0.00158 0.00314 0.00471 0.97936 D65 3.08166 0.00001 0.00159 0.00305 0.00463 3.08629 D66 -1.14170 0.00002 0.00159 0.00317 0.00477 -1.13694 D67 -1.24738 0.00000 0.00039 -0.00101 -0.00062 -1.24801 D68 0.86625 -0.00001 0.00040 -0.00109 -0.00069 0.86556 D69 2.95105 0.00001 0.00040 -0.00096 -0.00056 2.95049 D70 2.95321 -0.00001 0.00038 -0.00105 -0.00068 2.95254 D71 -1.21634 -0.00002 0.00039 -0.00113 -0.00074 -1.21708 D72 0.86846 0.00000 0.00039 -0.00101 -0.00061 0.86785 D73 0.89931 0.00001 0.00035 -0.00100 -0.00065 0.89865 D74 3.01294 0.00000 0.00036 -0.00108 -0.00072 3.01222 D75 -1.18544 0.00001 0.00036 -0.00095 -0.00059 -1.18603 D76 1.06611 0.00000 -0.00161 -0.00031 -0.00192 1.06419 D77 -3.12868 0.00000 -0.00148 -0.00037 -0.00185 -3.13054 D78 -1.04621 -0.00001 -0.00149 -0.00044 -0.00192 -1.04813 D79 -3.12723 0.00000 -0.00153 -0.00032 -0.00185 -3.12908 D80 -1.03884 0.00000 -0.00140 -0.00038 -0.00178 -1.04062 D81 1.04364 -0.00001 -0.00140 -0.00045 -0.00185 1.04178 D82 -1.07530 -0.00001 -0.00158 -0.00023 -0.00181 -1.07711 D83 1.01309 0.00000 -0.00145 -0.00029 -0.00174 1.01135 D84 3.09556 -0.00001 -0.00146 -0.00035 -0.00181 3.09375 D85 0.94009 0.00000 -0.00053 0.00038 -0.00016 0.93993 D86 3.02433 0.00000 -0.00050 0.00042 -0.00008 3.02425 D87 -1.17649 0.00000 -0.00050 0.00044 -0.00006 -1.17655 D88 -1.18776 0.00000 -0.00057 0.00041 -0.00016 -1.18792 D89 0.89649 0.00000 -0.00054 0.00046 -0.00008 0.89641 D90 2.97885 0.00000 -0.00053 0.00048 -0.00006 2.97879 D91 3.05570 0.00001 -0.00055 0.00029 -0.00026 3.05543 D92 -1.14324 0.00001 -0.00052 0.00033 -0.00019 -1.14343 D93 0.93912 0.00001 -0.00052 0.00035 -0.00017 0.93896 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.006341 0.001800 NO RMS Displacement 0.001045 0.001200 YES Predicted change in Energy=-2.687035D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049022 -0.070803 0.018764 2 6 0 0.005580 -0.011578 1.551604 3 6 0 1.476104 0.048772 1.986605 4 6 0 2.267827 -1.147821 1.459387 5 6 0 2.196624 -1.237427 -0.061848 6 6 0 0.750195 -1.255826 -0.528174 7 1 0 0.294027 -2.192327 -0.190582 8 1 0 0.730243 -1.257498 -1.620046 9 1 0 2.697992 -2.152184 -0.400885 10 8 0 2.810874 -0.108385 -0.677731 11 1 0 3.716633 -0.039570 -0.362925 12 1 0 1.868817 -2.076617 1.880994 13 1 0 3.314468 -1.083870 1.775892 14 1 0 1.563278 0.089913 3.073884 15 1 0 1.926995 0.963099 1.590571 16 6 0 -0.866664 1.113754 2.176863 17 6 0 -2.275828 1.088885 1.571475 18 1 0 -2.280127 1.437085 0.537588 19 1 0 -2.696757 0.079531 1.594608 20 1 0 -2.938737 1.743316 2.142272 21 6 0 -1.006479 0.875296 3.685793 22 1 0 -0.042721 0.890624 4.196238 23 1 0 -1.627279 1.654270 4.134872 24 1 0 -1.482261 -0.088837 3.884098 25 6 0 -0.259551 2.502363 1.949518 26 1 0 -0.059380 2.685476 0.891654 27 1 0 -0.954124 3.272110 2.294923 28 1 0 0.674191 2.628749 2.500300 29 1 0 -0.411982 -0.959932 1.923919 30 1 0 -1.079644 -0.161173 -0.326561 31 1 0 0.356409 0.854037 -0.402467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534955 0.000000 3 C 2.492530 1.534701 0.000000 4 C 2.933113 2.533241 1.528601 0.000000 5 C 2.531884 2.984394 2.523811 1.525534 0.000000 6 C 1.530415 2.535366 2.924557 2.503052 1.519853 7 H 2.159253 2.806079 3.340655 2.776558 2.132670 8 H 2.168225 3.483793 3.907759 3.443704 2.139779 9 H 3.471936 3.955185 3.469486 2.157406 1.096858 10 O 2.943726 3.584547 2.984125 2.437745 1.425255 11 H 3.785079 4.175898 3.247779 2.578387 1.958555 12 H 3.342050 2.800810 2.163945 1.095274 2.141573 13 H 3.927706 3.485521 2.169531 1.095319 2.156489 14 H 3.458193 2.180380 1.091544 2.152899 3.463492 15 H 2.728401 2.154843 1.093681 2.142278 2.765050 16 C 2.594052 1.555034 2.580492 3.931224 4.463587 17 C 2.952025 2.533029 3.915503 5.065591 5.299273 18 H 2.742395 2.889863 4.258677 5.311811 5.249155 19 H 3.084864 2.704215 4.191345 5.115835 5.331360 20 H 4.018801 3.478153 4.731440 5.994440 6.333633 21 C 3.906267 2.523008 3.119871 4.446455 5.363607 22 H 4.286686 2.794708 2.810341 4.121194 5.260662 23 H 4.733827 3.480597 4.101666 5.493796 6.371547 24 H 4.122537 2.767701 3.517291 4.589535 5.515791 25 C 3.223867 2.559010 3.005658 4.466734 4.905550 26 H 2.891214 2.777383 3.241734 4.520219 4.624705 27 H 4.144294 3.500880 4.048577 5.533071 5.984773 28 H 3.737464 2.884163 2.750132 4.229143 4.881570 29 H 2.133520 1.101069 2.141561 2.726256 3.290152 30 H 1.090686 2.174303 3.453499 3.920286 3.458659 31 H 1.094138 2.165817 2.758593 3.335783 2.806534 6 7 8 9 10 6 C 0.000000 7 H 1.095030 0.000000 8 H 1.092056 1.762826 0.000000 9 H 2.147923 2.413480 2.481704 0.000000 10 O 2.363342 3.303732 2.556842 2.065551 0.000000 11 H 3.210349 4.047011 3.461535 2.345679 0.961373 12 H 2.780126 2.604761 3.771550 2.429035 3.362809 13 H 3.451635 3.770777 4.270920 2.501938 2.688018 14 H 3.930259 4.180473 4.954033 4.288193 3.958590 15 H 3.285964 3.974393 4.083053 3.776946 2.659796 16 C 3.942888 4.228731 4.752838 5.478860 4.813171 17 C 4.366121 4.524969 4.972704 6.255687 5.689194 18 H 4.191714 4.508783 4.580228 6.208482 5.457450 19 H 4.262730 4.158489 4.885282 6.169754 5.960943 20 H 5.452922 5.601987 6.051557 7.308576 6.666276 21 C 5.038363 5.111546 5.976365 6.292033 5.880489 22 H 5.249384 5.372353 6.248285 6.156600 5.735556 23 H 5.988743 6.098957 6.866978 7.332814 6.779772 24 H 5.080735 4.917610 6.046201 6.331903 6.264318 25 C 4.613299 5.189084 5.278071 5.994687 4.811024 26 H 4.266754 5.008902 4.741222 5.716355 4.301975 27 H 5.601499 6.131532 6.219439 7.073069 5.868529 28 H 4.926191 5.534270 5.664213 5.947266 4.707143 29 H 2.729647 2.547226 3.735360 4.061788 4.228536 30 H 2.141781 2.455819 2.480065 4.270853 3.906691 31 H 2.149975 3.054361 2.465934 3.810562 2.650740 11 12 13 14 15 11 H 0.000000 12 H 3.549530 0.000000 13 H 2.413884 1.756845 0.000000 14 H 4.057754 2.492026 2.475726 0.000000 15 H 2.832719 3.054113 2.479820 1.759251 0.000000 16 C 5.365379 4.212939 4.740485 2.785231 2.858489 17 C 6.397258 5.224393 6.001172 4.241923 4.204748 18 H 6.241199 5.600408 6.260040 4.797857 4.362718 19 H 6.706541 5.057218 6.125455 4.509574 4.707418 20 H 7.331347 6.145952 6.872394 4.885671 4.958675 21 C 6.287836 4.498712 5.114356 2.755886 3.605958 22 H 5.981971 4.221238 4.585567 2.116612 3.267191 23 H 7.187258 5.587681 6.122342 3.708445 4.425387 24 H 6.713281 4.381029 5.333220 3.156534 4.241446 25 C 5.255365 5.049921 5.066047 3.225960 2.697992 26 H 4.822667 5.232043 5.135436 3.759268 2.720432 27 H 6.312476 6.062113 6.120853 4.131642 3.758789 28 H 4.957261 4.893991 4.612957 2.750484 2.274097 29 H 4.808554 2.539857 3.731449 2.515203 3.046306 30 H 4.797956 4.151583 4.957812 4.314059 3.738884 31 H 3.477240 4.011272 4.153414 3.758382 2.539849 16 17 18 19 20 16 C 0.000000 17 C 1.533903 0.000000 18 H 2.188526 1.090956 0.000000 19 H 2.181256 1.093851 1.770261 0.000000 20 H 2.165879 1.092491 1.761408 1.768239 0.000000 21 C 1.534040 2.475320 3.442235 2.804164 2.620980 22 H 2.192383 3.451878 4.323231 3.803979 3.651407 23 H 2.168985 2.703939 3.662490 3.174355 2.387113 24 H 2.177117 2.713855 3.763530 2.597136 2.917545 25 C 1.532484 2.491227 2.685347 3.454859 2.791298 26 H 2.184899 2.814943 2.572073 3.773706 3.277562 27 H 2.163351 2.652688 2.865978 3.704021 2.509821 28 H 2.184962 3.454926 3.741697 4.322278 3.737035 29 H 2.137964 2.792094 3.340295 2.531625 3.706712 30 H 2.817433 2.568276 2.177691 2.522674 3.630212 31 H 2.866410 3.298526 2.859190 3.729611 4.257288 21 22 23 24 25 21 C 0.000000 22 H 1.090697 0.000000 23 H 1.092642 1.760042 0.000000 24 H 1.093273 1.768913 1.767015 0.000000 25 C 2.493973 2.773530 2.713985 3.457158 0.000000 26 H 3.461353 3.760591 3.747020 4.321589 1.092097 27 H 2.771638 3.180743 2.540857 3.755046 1.092816 28 H 2.702711 2.532045 2.986337 3.735032 1.091425 29 H 2.612601 2.953700 3.633086 2.397208 3.465744 30 H 4.144708 4.757856 4.847693 4.230483 3.598265 31 H 4.309499 4.616138 5.016258 4.758610 2.937383 26 27 28 29 30 26 H 0.000000 27 H 1.764616 0.000000 28 H 1.768922 1.762811 0.000000 29 H 3.805116 4.282726 3.793498 0.000000 30 H 3.260122 4.321500 4.341744 2.479607 0.000000 31 H 2.280746 3.852336 3.417111 3.048440 1.760301 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 0.389771 1.259268 -0.004370 2 6 0 -0.399007 0.016891 -0.440738 3 6 0 0.394755 -1.233043 -0.037110 4 6 0 1.794302 -1.232967 -0.651837 5 6 0 2.579389 0.012332 -0.251679 6 6 0 1.799545 1.269540 -0.599854 7 1 0 1.735884 1.341266 -1.690676 8 1 0 2.355973 2.140410 -0.246926 9 1 0 3.541787 0.025942 -0.777702 10 8 0 2.811026 0.050560 1.154107 11 1 0 3.260679 -0.758095 1.415122 12 1 0 1.723963 -1.262912 -1.744439 13 1 0 2.345844 -2.129294 -0.348320 14 1 0 -0.129779 -2.144026 -0.331119 15 1 0 0.495524 -1.254231 1.051713 16 6 0 -1.873840 -0.006446 0.051658 17 6 0 -2.551494 1.337579 -0.243706 18 1 0 -2.177781 2.132066 0.403839 19 1 0 -2.391822 1.639291 -1.282929 20 1 0 -3.628352 1.256827 -0.078195 21 6 0 -2.649619 -1.092463 -0.704658 22 1 0 -2.235689 -2.087371 -0.536018 23 1 0 -3.691153 -1.110940 -0.374912 24 1 0 -2.641652 -0.897488 -1.780375 25 6 0 -1.971469 -0.285026 1.555443 26 1 0 -1.362177 0.412568 2.134063 27 1 0 -3.007205 -0.176066 1.886543 28 1 0 -1.651940 -1.299910 1.798590 29 1 0 -0.447708 0.038293 -1.540521 30 1 0 -0.122946 2.170002 -0.316269 31 1 0 0.466345 1.285208 1.086777 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9836572 0.6785435 0.6321387 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 700.2523396720 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= 3.22D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/124646/Gau-30612.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000223 -0.000009 0.000020 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(RM062X) = -468.266483814 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0043 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 0.000008399 0.000009732 0.000013115 2 6 0.000042513 -0.000015612 -0.000028789 3 6 -0.000012230 -0.000018470 -0.000015393 4 6 -0.000012754 -0.000028951 0.000058927 5 6 0.000078859 0.000158435 -0.000111029 6 6 -0.000042225 -0.000019866 0.000014076 7 1 0.000000412 -0.000001098 -0.000002177 8 1 -0.000003489 0.000007234 -0.000018849 9 1 -0.000008437 -0.000042748 0.000011868 10 8 -0.000081833 -0.000103361 0.000048515 11 1 0.000047443 0.000008358 0.000007780 12 1 -0.000009438 -0.000005953 -0.000011181 13 1 0.000013529 -0.000006993 -0.000000247 14 1 -0.000003606 -0.000016212 -0.000003999 15 1 0.000008322 0.000001576 0.000001316 16 6 0.000000761 0.000032230 0.000024475 17 6 0.000009765 0.000001432 0.000040339 18 1 0.000024115 0.000011460 -0.000014228 19 1 -0.000006656 0.000002031 0.000002601 20 1 -0.000013250 0.000015335 0.000002427 21 6 -0.000021770 -0.000007511 -0.000035241 22 1 0.000009970 -0.000001841 0.000003734 23 1 -0.000014118 0.000014837 0.000007636 24 1 -0.000006052 0.000004535 -0.000003667 25 6 -0.000015084 -0.000010186 -0.000000301 26 1 0.000004811 0.000011191 -0.000007622 27 1 -0.000001255 0.000008762 0.000007404 28 1 0.000016568 -0.000010749 0.000017224 29 1 -0.000012752 -0.000004033 0.000001388 30 1 -0.000006705 0.000009192 -0.000005310 31 1 0.000006189 -0.000002757 -0.000004791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158435 RMS 0.000030904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105143 RMS 0.000013443 Search for a local minimum. Step number 13 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 9 10 11 12 13 DE= -5.55D-07 DEPred=-2.69D-07 R= 2.06D+00 Trust test= 2.06D+00 RLast= 1.06D-02 DXMaxT set to 4.66D-01 ITU= 0 1 1 1 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00061 0.00245 0.00359 0.00375 0.00414 Eigenvalues --- 0.00581 0.00626 0.00739 0.01910 0.02097 Eigenvalues --- 0.03569 0.03784 0.03946 0.04394 0.04469 Eigenvalues --- 0.04824 0.04896 0.04917 0.04986 0.05188 Eigenvalues --- 0.05358 0.05380 0.05462 0.05557 0.05605 Eigenvalues --- 0.05619 0.05631 0.05949 0.06346 0.06533 Eigenvalues --- 0.06597 0.07873 0.08113 0.08151 0.08292 Eigenvalues --- 0.08344 0.08658 0.09196 0.12075 0.13273 Eigenvalues --- 0.14259 0.15030 0.15483 0.15740 0.15862 Eigenvalues --- 0.15957 0.15999 0.16007 0.16048 0.16082 Eigenvalues --- 0.16227 0.16291 0.16479 0.16851 0.21018 Eigenvalues --- 0.21790 0.27062 0.28171 0.28491 0.28978 Eigenvalues --- 0.29395 0.29409 0.29586 0.29706 0.30652 Eigenvalues --- 0.32733 0.33235 0.33647 0.34008 0.34046 Eigenvalues --- 0.34097 0.34142 0.34248 0.34295 0.34328 Eigenvalues --- 0.34335 0.34366 0.34419 0.34464 0.34486 Eigenvalues --- 0.34564 0.34703 0.34828 0.35476 0.35978 Eigenvalues --- 0.36978 0.55890 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-6.41803334D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12843 -0.18459 -0.03240 0.18240 -0.09383 Iteration 1 RMS(Cart)= 0.00134014 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90065 0.00000 -0.00001 -0.00002 -0.00003 2.90061 R2 2.89207 0.00001 -0.00001 0.00002 0.00001 2.89207 R3 2.06110 0.00001 0.00001 0.00000 0.00001 2.06111 R4 2.06762 0.00000 -0.00002 0.00001 -0.00001 2.06762 R5 2.90016 0.00000 -0.00003 0.00000 -0.00003 2.90014 R6 2.93859 0.00007 -0.00001 0.00018 0.00017 2.93876 R7 2.08072 0.00001 0.00001 0.00001 0.00002 2.08074 R8 2.88864 0.00000 0.00003 0.00001 0.00004 2.88867 R9 2.06272 -0.00001 0.00000 -0.00002 -0.00002 2.06270 R10 2.06676 0.00001 0.00001 0.00001 0.00002 2.06678 R11 2.88284 0.00004 0.00002 0.00013 0.00015 2.88299 R12 2.06977 0.00000 0.00000 -0.00001 -0.00001 2.06976 R13 2.06985 0.00002 0.00001 0.00002 0.00003 2.06989 R14 2.87211 0.00003 0.00003 0.00009 0.00012 2.87223 R15 2.07276 0.00003 0.00003 0.00006 0.00008 2.07284 R16 2.69334 -0.00011 -0.00006 -0.00031 -0.00038 2.69296 R17 2.06931 0.00000 0.00000 -0.00001 -0.00001 2.06930 R18 2.06369 0.00002 0.00001 0.00003 0.00004 2.06372 R19 1.81673 0.00005 0.00002 0.00003 0.00005 1.81678 R20 2.89866 -0.00002 0.00002 -0.00005 -0.00004 2.89862 R21 2.89892 -0.00003 0.00001 -0.00008 -0.00006 2.89886 R22 2.89598 -0.00001 -0.00002 -0.00002 -0.00004 2.89593 R23 2.06161 0.00001 -0.00001 0.00003 0.00002 2.06163 R24 2.06708 0.00001 0.00002 0.00000 0.00002 2.06710 R25 2.06451 0.00002 0.00000 0.00003 0.00003 2.06454 R26 2.06112 0.00001 0.00000 0.00002 0.00002 2.06114 R27 2.06479 0.00002 0.00000 0.00004 0.00004 2.06483 R28 2.06599 0.00000 0.00002 -0.00001 0.00001 2.06600 R29 2.06376 0.00001 -0.00001 0.00003 0.00002 2.06378 R30 2.06512 0.00001 0.00002 0.00001 0.00003 2.06515 R31 2.06249 0.00001 0.00001 0.00003 0.00003 2.06253 A1 1.94785 0.00001 0.00001 0.00000 0.00001 1.94786 A2 1.93156 -0.00001 0.00002 -0.00002 -0.00001 1.93155 A3 1.91629 0.00001 -0.00002 0.00004 0.00002 1.91632 A4 1.89247 0.00000 0.00005 0.00001 0.00005 1.89252 A5 1.90012 -0.00001 -0.00008 -0.00002 -0.00010 1.90002 A6 1.87369 0.00000 0.00003 -0.00001 0.00002 1.87371 A7 1.89511 0.00000 0.00007 0.00000 0.00006 1.89517 A8 1.99270 -0.00001 -0.00004 -0.00006 -0.00010 1.99261 A9 1.86602 0.00000 0.00005 -0.00001 0.00004 1.86606 A10 1.97690 0.00002 0.00009 0.00008 0.00017 1.97707 A11 1.87696 0.00000 -0.00007 0.00004 -0.00004 1.87692 A12 1.84899 -0.00001 -0.00010 -0.00005 -0.00015 1.84884 A13 1.94737 0.00002 -0.00001 0.00008 0.00007 1.94744 A14 1.93943 -0.00001 -0.00008 -0.00003 -0.00011 1.93932 A15 1.90209 0.00000 0.00008 0.00002 0.00010 1.90219 A16 1.90890 -0.00001 -0.00011 -0.00004 -0.00014 1.90876 A17 1.89231 -0.00001 0.00006 -0.00004 0.00001 1.89232 A18 1.87157 0.00000 0.00007 0.00001 0.00008 1.87165 A19 1.94522 -0.00001 0.00009 -0.00007 0.00002 1.94524 A20 1.92023 0.00000 -0.00004 0.00006 0.00002 1.92025 A21 1.92789 0.00001 -0.00002 0.00001 -0.00002 1.92788 A22 1.89340 0.00000 -0.00004 -0.00002 -0.00007 1.89333 A23 1.91365 0.00000 0.00001 -0.00003 -0.00002 1.91363 A24 1.86126 0.00000 0.00001 0.00006 0.00007 1.86132 A25 1.92953 -0.00001 -0.00004 -0.00014 -0.00019 1.92934 A26 1.91333 -0.00001 -0.00005 -0.00019 -0.00023 1.91310 A27 1.94363 0.00001 0.00002 0.00012 0.00015 1.94378 A28 1.90718 0.00000 -0.00001 -0.00011 -0.00012 1.90706 A29 1.86206 0.00001 0.00002 0.00011 0.00013 1.86219 A30 1.90719 0.00001 0.00006 0.00022 0.00028 1.90747 A31 1.95840 0.00000 -0.00009 -0.00003 -0.00012 1.95828 A32 1.91186 0.00000 0.00005 0.00006 0.00011 1.91198 A33 1.92726 0.00000 0.00001 -0.00004 -0.00004 1.92722 A34 1.88832 0.00000 0.00000 -0.00004 -0.00004 1.88828 A35 1.90094 0.00000 0.00001 0.00002 0.00003 1.90097 A36 1.87478 0.00000 0.00003 0.00003 0.00006 1.87483 A37 1.89784 0.00003 -0.00001 0.00023 0.00022 1.89806 A38 1.92290 0.00000 -0.00015 -0.00002 -0.00017 1.92274 A39 1.91149 0.00002 0.00004 0.00009 0.00014 1.91162 A40 1.95397 0.00000 0.00009 0.00007 0.00015 1.95412 A41 1.87755 -0.00002 0.00005 -0.00015 -0.00010 1.87745 A42 1.89662 0.00000 0.00003 -0.00003 0.00001 1.89662 A43 1.89957 0.00000 -0.00007 0.00003 -0.00004 1.89953 A44 1.95247 -0.00003 0.00002 -0.00016 -0.00014 1.95233 A45 1.93921 0.00000 -0.00002 0.00002 0.00000 1.93921 A46 1.91933 0.00002 0.00007 0.00007 0.00014 1.91947 A47 1.88919 0.00001 -0.00001 0.00003 0.00002 1.88921 A48 1.87712 0.00001 -0.00005 0.00005 -0.00001 1.87712 A49 1.88410 -0.00001 -0.00001 -0.00001 -0.00001 1.88409 A50 1.95802 0.00000 -0.00003 -0.00001 -0.00004 1.95798 A51 1.92329 0.00000 -0.00003 -0.00003 -0.00005 1.92323 A52 1.93389 0.00000 0.00008 0.00000 0.00008 1.93397 A53 1.87514 0.00000 -0.00006 0.00002 -0.00004 1.87510 A54 1.88814 0.00000 0.00004 0.00003 0.00007 1.88821 A55 1.88273 0.00000 -0.00001 -0.00001 -0.00001 1.88272 A56 1.94792 0.00001 0.00003 0.00004 0.00008 1.94799 A57 1.91724 0.00000 -0.00002 -0.00003 -0.00006 1.91719 A58 1.94872 -0.00002 0.00000 -0.00005 -0.00005 1.94867 A59 1.88027 0.00000 -0.00003 0.00000 -0.00004 1.88023 A60 1.88872 0.00001 0.00003 0.00004 0.00006 1.88879 A61 1.87831 0.00001 -0.00001 0.00001 0.00000 1.87831 D1 0.98672 -0.00001 0.00003 -0.00008 -0.00005 0.98667 D2 -3.07248 0.00001 0.00017 -0.00002 0.00015 -3.07233 D3 -1.03366 0.00000 0.00006 -0.00012 -0.00006 -1.03372 D4 3.09601 -0.00001 0.00011 -0.00009 0.00002 3.09603 D5 -0.96320 0.00001 0.00025 -0.00003 0.00022 -0.96297 D6 1.07563 0.00000 0.00014 -0.00013 0.00001 1.07564 D7 -1.12184 -0.00001 0.00014 -0.00009 0.00006 -1.12179 D8 1.10213 0.00001 0.00029 -0.00002 0.00026 1.10240 D9 3.14096 0.00000 0.00017 -0.00012 0.00005 3.14101 D10 -0.97943 -0.00001 -0.00016 -0.00016 -0.00032 -0.97975 D11 1.11814 -0.00001 -0.00019 -0.00018 -0.00037 1.11778 D12 -3.10372 -0.00001 -0.00012 -0.00013 -0.00025 -3.10397 D13 -3.11136 0.00000 -0.00022 -0.00013 -0.00035 -3.11172 D14 -1.01379 0.00000 -0.00025 -0.00015 -0.00040 -1.01419 D15 1.04753 0.00000 -0.00018 -0.00011 -0.00029 1.04725 D16 1.13855 0.00000 -0.00024 -0.00011 -0.00035 1.13820 D17 -3.04706 0.00000 -0.00026 -0.00013 -0.00040 -3.04746 D18 -0.98574 0.00000 -0.00020 -0.00009 -0.00028 -0.98602 D19 -1.00386 0.00000 0.00020 0.00009 0.00029 -1.00356 D20 -3.13932 0.00000 0.00040 0.00010 0.00050 -3.13882 D21 1.08521 0.00000 0.00032 0.00009 0.00041 1.08562 D22 3.04636 0.00000 0.00013 0.00010 0.00024 3.04660 D23 0.91090 0.00000 0.00033 0.00012 0.00045 0.91135 D24 -1.14776 0.00000 0.00025 0.00011 0.00036 -1.14740 D25 1.00943 0.00000 0.00026 0.00009 0.00035 1.00978 D26 -1.12603 0.00000 0.00045 0.00011 0.00056 -1.12547 D27 3.09850 0.00000 0.00037 0.00010 0.00047 3.09897 D28 0.84456 0.00000 0.00214 -0.00043 0.00171 0.84626 D29 2.90642 -0.00001 0.00214 -0.00057 0.00157 2.90799 D30 -1.26815 0.00000 0.00214 -0.00043 0.00171 -1.26644 D31 3.02579 0.00001 0.00227 -0.00041 0.00186 3.02764 D32 -1.19553 0.00000 0.00227 -0.00056 0.00172 -1.19381 D33 0.91308 0.00000 0.00228 -0.00041 0.00186 0.91494 D34 -1.20408 0.00001 0.00217 -0.00035 0.00181 -1.20227 D35 0.85779 0.00000 0.00217 -0.00050 0.00167 0.85946 D36 2.96639 0.00000 0.00217 -0.00035 0.00182 2.96821 D37 1.00475 0.00001 -0.00018 0.00006 -0.00012 1.00462 D38 -1.09629 0.00001 -0.00015 0.00009 -0.00006 -1.09635 D39 3.13666 0.00000 -0.00013 -0.00002 -0.00015 3.13651 D40 -3.12554 0.00000 -0.00036 0.00004 -0.00031 -3.12585 D41 1.05662 0.00001 -0.00033 0.00008 -0.00025 1.05636 D42 -0.99362 0.00000 -0.00031 -0.00003 -0.00034 -0.99396 D43 -1.09009 0.00000 -0.00030 0.00001 -0.00029 -1.09038 D44 3.09207 0.00000 -0.00028 0.00005 -0.00023 3.09184 D45 1.04182 -0.00001 -0.00025 -0.00006 -0.00032 1.04151 D46 -0.95126 -0.00001 -0.00003 -0.00018 -0.00021 -0.95147 D47 -3.05489 0.00001 0.00004 0.00017 0.00021 -3.05468 D48 1.11559 0.00000 -0.00002 -0.00006 -0.00007 1.11552 D49 1.16547 -0.00001 -0.00005 -0.00017 -0.00022 1.16525 D50 -0.93815 0.00001 0.00002 0.00018 0.00020 -0.93795 D51 -3.05086 0.00000 -0.00004 -0.00004 -0.00009 -3.05094 D52 -3.09137 -0.00001 -0.00006 -0.00013 -0.00019 -3.09156 D53 1.08819 0.00001 0.00001 0.00023 0.00023 1.08842 D54 -1.02452 0.00000 -0.00005 0.00000 -0.00005 -1.02457 D55 0.94157 0.00001 0.00014 0.00026 0.00040 0.94197 D56 -1.16962 0.00001 0.00014 0.00022 0.00036 -1.16926 D57 3.08083 0.00001 0.00010 0.00020 0.00030 3.08113 D58 3.04886 -0.00001 0.00005 -0.00013 -0.00008 3.04878 D59 0.93767 -0.00001 0.00005 -0.00017 -0.00013 0.93754 D60 -1.09506 -0.00001 0.00001 -0.00019 -0.00019 -1.09525 D61 -1.17436 0.00000 0.00013 0.00012 0.00025 -1.17411 D62 2.99763 0.00000 0.00012 0.00009 0.00021 2.99784 D63 0.96490 0.00000 0.00009 0.00006 0.00015 0.96505 D64 0.97936 0.00000 0.00053 0.00014 0.00067 0.98003 D65 3.08629 0.00000 0.00050 0.00011 0.00061 3.08690 D66 -1.13694 0.00000 0.00053 0.00015 0.00069 -1.13625 D67 -1.24801 0.00001 0.00017 0.00034 0.00052 -1.24749 D68 0.86556 0.00000 0.00016 0.00028 0.00044 0.86600 D69 2.95049 0.00001 0.00018 0.00034 0.00052 2.95101 D70 2.95254 0.00000 0.00018 0.00033 0.00050 2.95304 D71 -1.21708 -0.00001 0.00016 0.00027 0.00043 -1.21665 D72 0.86785 0.00000 0.00019 0.00032 0.00051 0.86836 D73 0.89865 0.00001 0.00021 0.00040 0.00060 0.89925 D74 3.01222 0.00000 0.00019 0.00034 0.00053 3.01275 D75 -1.18603 0.00001 0.00022 0.00039 0.00060 -1.18543 D76 1.06419 0.00001 0.00233 -0.00014 0.00220 1.06639 D77 -3.13054 0.00001 0.00222 -0.00013 0.00208 -3.12845 D78 -1.04813 0.00000 0.00224 -0.00016 0.00208 -1.04605 D79 -3.12908 0.00000 0.00221 -0.00019 0.00202 -3.12706 D80 -1.04062 0.00000 0.00209 -0.00019 0.00190 -1.03872 D81 1.04178 0.00000 0.00212 -0.00022 0.00190 1.04368 D82 -1.07711 0.00000 0.00224 -0.00029 0.00195 -1.07516 D83 1.01135 0.00000 0.00212 -0.00029 0.00183 1.01318 D84 3.09375 -0.00001 0.00215 -0.00032 0.00183 3.09558 D85 0.93993 0.00000 0.00151 -0.00037 0.00114 0.94107 D86 3.02425 0.00000 0.00148 -0.00037 0.00111 3.02536 D87 -1.17655 -0.00001 0.00145 -0.00041 0.00104 -1.17551 D88 -1.18792 0.00000 0.00162 -0.00038 0.00125 -1.18667 D89 0.89641 0.00000 0.00159 -0.00038 0.00121 0.89762 D90 2.97879 -0.00001 0.00156 -0.00042 0.00114 2.97994 D91 3.05543 0.00001 0.00158 -0.00019 0.00138 3.05682 D92 -1.14343 0.00001 0.00154 -0.00019 0.00135 -1.14208 D93 0.93896 0.00001 0.00151 -0.00023 0.00128 0.94024 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006831 0.001800 NO RMS Displacement 0.001340 0.001200 NO Predicted change in Energy=-9.005147D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048395 -0.069928 0.018545 2 6 0 0.005532 -0.011540 1.551423 3 6 0 1.475846 0.047737 1.987224 4 6 0 2.267352 -1.148796 1.459489 5 6 0 2.196820 -1.237297 -0.061921 6 6 0 0.750453 -1.255081 -0.528665 7 1 0 0.293949 -2.191579 -0.191536 8 1 0 0.730762 -1.256270 -1.620562 9 1 0 2.697877 -2.152214 -0.401129 10 8 0 2.811579 -0.108244 -0.676814 11 1 0 3.717479 -0.040080 -0.362186 12 1 0 1.867763 -2.077753 1.880181 13 1 0 3.313893 -1.085456 1.776508 14 1 0 1.562366 0.087742 3.074586 15 1 0 1.927452 0.962206 1.592301 16 6 0 -0.866676 1.113890 2.176785 17 6 0 -2.276183 1.088066 1.572284 18 1 0 -2.281043 1.435233 0.538041 19 1 0 -2.696836 0.078617 1.596637 20 1 0 -2.939027 1.742899 2.142726 21 6 0 -1.005610 0.876209 3.685886 22 1 0 -0.041758 0.894239 4.196088 23 1 0 -1.628113 1.654124 4.134495 24 1 0 -1.479134 -0.088858 3.885085 25 6 0 -0.260365 2.502659 1.948421 26 1 0 -0.062059 2.685934 0.890224 27 1 0 -0.954620 3.272166 2.295048 28 1 0 0.674257 2.629289 2.497685 29 1 0 -0.412756 -0.959840 1.923092 30 1 0 -1.078918 -0.159505 -0.327301 31 1 0 0.357812 0.854863 -0.402038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534937 0.000000 3 C 2.492559 1.534686 0.000000 4 C 2.933081 2.533305 1.528620 0.000000 5 C 2.531840 2.984477 2.523907 1.525613 0.000000 6 C 1.530419 2.535363 2.924590 2.503005 1.519916 7 H 2.159337 2.806003 3.340421 2.776257 2.132692 8 H 2.168216 3.483790 3.907902 3.443744 2.139871 9 H 3.471894 3.955207 3.469491 2.157336 1.096902 10 O 2.943542 3.584452 2.984227 2.437771 1.425055 11 H 3.785188 4.176274 3.248439 2.578880 1.958543 12 H 3.341963 2.800932 2.163970 1.095269 2.141590 13 H 3.927686 3.485572 2.169550 1.095336 2.156555 14 H 3.458150 2.180279 1.091533 2.152805 3.463515 15 H 2.728733 2.154909 1.093693 2.142312 2.765289 16 C 2.594033 1.555126 2.580702 3.931462 4.463730 17 C 2.952643 2.532942 3.915634 5.065569 5.299594 18 H 2.742281 2.889381 4.259048 5.311702 5.249155 19 H 3.086532 2.704249 4.191036 5.115517 5.332008 20 H 4.019234 3.478236 4.731687 5.994589 6.333953 21 C 3.906511 2.523180 3.119206 4.446321 5.363629 22 H 4.287368 2.795876 2.810475 4.122494 5.261683 23 H 4.733805 3.480732 4.101928 5.494239 6.371839 24 H 4.122803 2.766982 3.514604 4.587280 5.514563 25 C 3.222973 2.559200 3.007087 4.467833 4.905762 26 H 2.890465 2.778151 3.244787 4.522763 4.626106 27 H 4.144068 3.501085 4.049551 5.533911 5.985159 28 H 3.735524 2.883849 2.750914 4.229626 4.880601 29 H 2.133542 1.101079 2.141528 2.726465 3.290463 30 H 1.090693 2.174289 3.453519 3.920311 3.458688 31 H 1.094135 2.165817 2.758627 3.335608 2.806201 6 7 8 9 10 6 C 0.000000 7 H 1.095025 0.000000 8 H 1.092075 1.762874 0.000000 9 H 2.147923 2.413369 2.481788 0.000000 10 O 2.363351 3.303671 2.557034 2.065610 0.000000 11 H 3.210481 4.047052 3.461662 2.345680 0.961401 12 H 2.779876 2.604200 3.771314 2.428788 3.362735 13 H 3.451640 3.770513 4.271045 2.501910 2.688132 14 H 3.930114 4.179921 4.954023 4.288051 3.958781 15 H 3.286364 3.974515 4.083649 3.777159 2.660156 16 C 3.942916 4.228724 4.752820 5.478969 4.813128 17 C 4.366331 4.524678 4.973117 6.255801 5.689897 18 H 4.191136 4.507397 4.579817 6.208177 5.458296 19 H 4.263737 4.158862 4.886789 6.170137 5.962057 20 H 5.453116 5.601877 6.051834 7.308747 6.666784 21 C 5.038709 5.112198 5.976691 6.292126 5.879901 22 H 5.250758 5.374589 6.249391 6.157993 5.735127 23 H 5.988832 6.099040 6.866976 7.333095 6.779786 24 H 5.080582 4.917732 6.046374 6.330599 6.262709 25 C 4.612842 5.188693 5.277263 5.994949 4.810978 26 H 4.266735 5.008700 4.740631 5.717737 4.303585 27 H 5.601481 6.131438 6.219264 7.073472 5.868850 28 H 4.924727 5.533291 5.662219 5.946506 4.705283 29 H 2.729713 2.547207 3.735369 4.061994 4.228601 30 H 2.141829 2.456118 2.479991 4.270892 3.906501 31 H 2.149899 3.054374 2.465923 3.810304 2.650293 11 12 13 14 15 11 H 0.000000 12 H 3.549898 0.000000 13 H 2.414479 1.756899 0.000000 14 H 4.058603 2.491834 2.475732 0.000000 15 H 2.833513 3.054143 2.479732 1.759302 0.000000 16 C 5.365864 4.213278 4.740728 2.785547 2.858633 17 C 6.398349 5.223936 6.001239 4.241701 4.205567 18 H 6.242533 5.599554 6.260271 4.798082 4.364247 19 H 6.707795 5.056272 6.125054 4.508350 4.707949 20 H 7.332303 6.145856 6.872607 4.885739 4.959342 21 C 6.287610 4.499192 5.113899 2.754971 3.604628 22 H 5.981862 4.224030 4.586279 2.116936 3.265289 23 H 7.187894 5.588379 6.122812 3.708924 4.425330 24 H 6.711667 4.379162 5.330330 3.152589 4.238682 25 C 5.256203 5.051114 5.067489 3.228377 2.699326 26 H 4.825411 5.234210 5.138671 3.763084 2.724391 27 H 6.313508 6.062969 6.121925 4.133214 3.759802 28 H 4.956370 4.895102 4.613796 2.753365 2.273628 29 H 4.809085 2.540145 3.731646 2.514851 3.046352 30 H 4.798010 4.151576 4.957841 4.313972 3.739167 31 H 3.477050 4.011074 4.153230 3.758502 2.540213 16 17 18 19 20 16 C 0.000000 17 C 1.533884 0.000000 18 H 2.188419 1.090966 0.000000 19 H 2.181249 1.093860 1.770287 0.000000 20 H 2.165976 1.092507 1.761424 1.768249 0.000000 21 C 1.534008 2.475188 3.442117 2.803812 2.621183 22 H 2.192332 3.451750 4.323006 3.804185 3.651122 23 H 2.168932 2.702840 3.661791 3.172556 2.386110 24 H 2.177153 2.714680 3.764123 2.597661 2.919321 25 C 1.532463 2.491199 2.685462 3.454869 2.791096 26 H 2.184942 2.814380 2.571415 3.773482 3.276434 27 H 2.163303 2.653151 2.867193 3.704301 2.509926 28 H 2.184923 3.454972 3.741627 4.322278 3.737312 29 H 2.137933 2.790940 3.338449 2.530214 3.706087 30 H 2.817273 2.568716 2.176491 2.525054 3.630452 31 H 2.866494 3.300039 2.860792 3.732041 4.258354 21 22 23 24 25 21 C 0.000000 22 H 1.090707 0.000000 23 H 1.092663 1.760040 0.000000 24 H 1.093279 1.768969 1.767027 0.000000 25 C 2.493895 2.772509 2.714713 3.457170 0.000000 26 H 3.461375 3.760228 3.747326 4.321662 1.092106 27 H 2.770856 3.178334 2.540712 3.754972 1.092832 28 H 2.703158 2.531333 2.988478 3.735009 1.091442 29 H 2.613426 2.956647 3.633208 2.396912 3.465943 30 H 4.145329 4.758900 4.847524 4.231946 3.596673 31 H 4.309350 4.615622 5.016258 4.758613 2.936329 26 27 28 29 30 26 H 0.000000 27 H 1.764614 0.000000 28 H 1.768983 1.762837 0.000000 29 H 3.805453 4.282738 3.793890 0.000000 30 H 3.257744 4.320710 4.339533 2.479633 0.000000 31 H 2.280143 3.852285 3.414252 3.048467 1.760318 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 0.389794 1.259106 -0.004457 2 6 0 -0.398954 0.016696 -0.440720 3 6 0 0.394854 -1.233232 -0.037225 4 6 0 1.794510 -1.233031 -0.651751 5 6 0 2.579510 0.012363 -0.251419 6 6 0 1.799528 1.269436 -0.600046 7 1 0 1.735901 1.340751 -1.690892 8 1 0 2.355830 2.140507 -0.247355 9 1 0 3.541869 0.025935 -0.777607 10 8 0 2.810934 0.050780 1.154195 11 1 0 3.261155 -0.757503 1.415482 12 1 0 1.724354 -1.262875 -1.744363 13 1 0 2.346075 -2.129337 -0.348154 14 1 0 -0.129558 -2.144126 -0.331689 15 1 0 0.495448 -1.254760 1.051619 16 6 0 -1.873876 -0.006456 0.051707 17 6 0 -2.551915 1.336806 -0.246134 18 1 0 -2.178036 2.132596 0.399730 19 1 0 -2.392628 1.636481 -1.286015 20 1 0 -3.628727 1.256310 -0.080098 21 6 0 -2.649343 -1.093949 -0.702741 22 1 0 -2.236389 -2.088692 -0.530701 23 1 0 -3.691361 -1.110756 -0.374369 24 1 0 -2.639774 -0.901971 -1.778990 25 6 0 -1.971648 -0.282416 1.555944 26 1 0 -1.363680 0.417154 2.133587 27 1 0 -3.007706 -0.174405 1.886401 28 1 0 -1.650722 -1.296412 1.801022 29 1 0 -0.447822 0.038061 -1.540507 30 1 0 -0.123030 2.169813 -0.316284 31 1 0 0.466562 1.285047 1.086674 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9836641 0.6785045 0.6321136 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 700.2439968969 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= 3.23D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/124646/Gau-30612.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000415 0.000018 -0.000029 Ang= 0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -468.266483421 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0043 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 0.000001806 -0.000002116 0.000003469 2 6 0.000011447 0.000006399 -0.000011680 3 6 -0.000007406 -0.000011850 -0.000000155 4 6 -0.000006663 -0.000006253 0.000016977 5 6 0.000015712 0.000032500 -0.000028182 6 6 -0.000013271 0.000002686 0.000001832 7 1 -0.000004919 0.000001844 -0.000003889 8 1 -0.000001687 0.000003659 -0.000006978 9 1 -0.000004783 -0.000011748 -0.000000976 10 8 -0.000020977 -0.000029952 0.000007218 11 1 0.000015272 -0.000002432 0.000008766 12 1 -0.000007036 -0.000005377 -0.000007437 13 1 0.000000619 -0.000008652 0.000000799 14 1 -0.000001005 -0.000005885 0.000001991 15 1 0.000002282 -0.000001129 0.000002808 16 6 -0.000000001 0.000007545 0.000012745 17 6 0.000002480 0.000007939 0.000001390 18 1 0.000004847 0.000009849 -0.000002099 19 1 -0.000001309 0.000003954 -0.000001946 20 1 0.000000493 0.000009092 -0.000000141 21 6 0.000001005 -0.000002524 -0.000010435 22 1 0.000002710 -0.000009959 0.000007886 23 1 -0.000001948 0.000006808 0.000004916 24 1 -0.000005517 0.000009172 -0.000004411 25 6 0.000000416 -0.000005537 0.000003285 26 1 0.000006029 0.000003109 0.000004497 27 1 0.000006144 0.000004815 0.000003464 28 1 0.000007861 -0.000009147 0.000007252 29 1 -0.000006629 -0.000000884 -0.000003004 30 1 -0.000000249 0.000006235 -0.000006151 31 1 0.000004279 -0.000002163 -0.000001813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032500 RMS 0.000008655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025648 RMS 0.000003957 Search for a local minimum. Step number 14 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 9 10 11 12 13 14 DE= 3.93D-07 DEPred=-9.01D-08 R=-4.36D+00 Trust test=-4.36D+00 RLast= 9.21D-03 DXMaxT set to 2.33D-01 ITU= -1 0 1 1 1 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00081 0.00322 0.00338 0.00383 0.00428 Eigenvalues --- 0.00582 0.00623 0.00740 0.01908 0.02042 Eigenvalues --- 0.03470 0.03790 0.03946 0.04138 0.04400 Eigenvalues --- 0.04821 0.04904 0.04916 0.05036 0.05183 Eigenvalues --- 0.05363 0.05382 0.05446 0.05536 0.05602 Eigenvalues --- 0.05616 0.05630 0.05914 0.06342 0.06453 Eigenvalues --- 0.06568 0.07823 0.08044 0.08147 0.08290 Eigenvalues --- 0.08338 0.08608 0.09255 0.11948 0.13277 Eigenvalues --- 0.14317 0.14942 0.15487 0.15518 0.15772 Eigenvalues --- 0.15952 0.15998 0.16007 0.16025 0.16075 Eigenvalues --- 0.16189 0.16222 0.16567 0.16769 0.21049 Eigenvalues --- 0.21500 0.25646 0.28174 0.28520 0.29025 Eigenvalues --- 0.29210 0.29501 0.29594 0.29788 0.30747 Eigenvalues --- 0.31665 0.33152 0.33350 0.34027 0.34033 Eigenvalues --- 0.34059 0.34135 0.34226 0.34278 0.34306 Eigenvalues --- 0.34336 0.34375 0.34393 0.34437 0.34492 Eigenvalues --- 0.34517 0.34586 0.34768 0.34923 0.35538 Eigenvalues --- 0.36852 0.54628 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-7.97433877D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.24758 -0.17498 0.01940 -0.25358 0.16158 Iteration 1 RMS(Cart)= 0.00087262 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90061 0.00001 0.00000 0.00000 0.00001 2.90062 R2 2.89207 0.00000 0.00000 -0.00001 0.00000 2.89207 R3 2.06111 0.00000 0.00001 0.00000 0.00001 2.06112 R4 2.06762 0.00000 0.00001 -0.00001 0.00000 2.06762 R5 2.90014 0.00000 0.00000 -0.00001 -0.00001 2.90013 R6 2.93876 0.00002 0.00004 0.00003 0.00008 2.93884 R7 2.08074 0.00000 0.00002 -0.00001 0.00001 2.08075 R8 2.88867 0.00000 -0.00001 0.00000 -0.00001 2.88866 R9 2.06270 0.00000 0.00001 0.00001 0.00002 2.06271 R10 2.06678 0.00000 0.00001 0.00000 0.00001 2.06679 R11 2.88299 0.00001 0.00003 0.00004 0.00007 2.88306 R12 2.06976 0.00000 0.00000 -0.00001 -0.00001 2.06975 R13 2.06989 0.00000 0.00002 0.00000 0.00002 2.06990 R14 2.87223 0.00001 0.00001 0.00003 0.00004 2.87226 R15 2.07284 0.00001 0.00002 0.00001 0.00003 2.07287 R16 2.69296 -0.00003 0.00000 -0.00010 -0.00011 2.69286 R17 2.06930 0.00000 0.00001 -0.00001 0.00000 2.06930 R18 2.06372 0.00000 0.00002 0.00000 0.00002 2.06374 R19 1.81678 0.00002 0.00004 0.00000 0.00004 1.81682 R20 2.89862 0.00000 -0.00002 0.00002 0.00000 2.89862 R21 2.89886 0.00000 -0.00005 0.00002 -0.00002 2.89883 R22 2.89593 -0.00001 -0.00002 -0.00001 -0.00003 2.89591 R23 2.06163 0.00000 0.00002 0.00000 0.00002 2.06165 R24 2.06710 0.00000 0.00002 0.00000 0.00001 2.06711 R25 2.06454 0.00000 0.00002 -0.00001 0.00001 2.06455 R26 2.06114 0.00001 0.00003 0.00000 0.00003 2.06116 R27 2.06483 0.00001 0.00003 0.00000 0.00003 2.06486 R28 2.06600 -0.00001 -0.00002 -0.00001 -0.00002 2.06597 R29 2.06378 0.00000 0.00003 -0.00002 0.00001 2.06379 R30 2.06515 0.00000 0.00001 0.00000 0.00001 2.06516 R31 2.06253 0.00000 0.00003 -0.00002 0.00001 2.06254 A1 1.94786 0.00000 -0.00001 0.00002 0.00001 1.94787 A2 1.93155 0.00000 0.00001 0.00002 0.00003 1.93158 A3 1.91632 0.00000 0.00005 -0.00001 0.00004 1.91636 A4 1.89252 0.00000 -0.00003 0.00000 -0.00004 1.89249 A5 1.90002 -0.00001 0.00002 -0.00003 -0.00001 1.90001 A6 1.87371 0.00000 -0.00003 0.00000 -0.00003 1.87368 A7 1.89517 0.00000 -0.00003 0.00003 0.00000 1.89517 A8 1.99261 0.00001 0.00005 0.00004 0.00009 1.99269 A9 1.86606 0.00000 -0.00003 -0.00003 -0.00006 1.86600 A10 1.97707 -0.00001 -0.00007 0.00000 -0.00007 1.97700 A11 1.87692 0.00000 0.00005 -0.00002 0.00003 1.87696 A12 1.84884 0.00000 0.00003 -0.00003 0.00000 1.84884 A13 1.94744 0.00000 0.00005 0.00001 0.00006 1.94750 A14 1.93932 0.00000 0.00001 0.00002 0.00002 1.93934 A15 1.90219 0.00000 -0.00003 -0.00002 -0.00004 1.90214 A16 1.90876 0.00000 0.00003 0.00002 0.00004 1.90880 A17 1.89232 0.00000 -0.00002 -0.00001 -0.00003 1.89229 A18 1.87165 0.00000 -0.00004 -0.00001 -0.00005 1.87160 A19 1.94524 0.00000 -0.00004 0.00002 -0.00002 1.94522 A20 1.92025 0.00000 0.00003 0.00002 0.00004 1.92029 A21 1.92788 0.00000 0.00003 -0.00001 0.00002 1.92789 A22 1.89333 0.00000 -0.00003 -0.00003 -0.00006 1.89327 A23 1.91363 0.00000 -0.00001 0.00000 -0.00001 1.91362 A24 1.86132 0.00000 0.00002 0.00001 0.00003 1.86135 A25 1.92934 0.00000 -0.00002 -0.00003 -0.00005 1.92929 A26 1.91310 0.00000 -0.00003 -0.00003 -0.00006 1.91304 A27 1.94378 0.00000 0.00002 0.00003 0.00005 1.94383 A28 1.90706 0.00000 -0.00001 -0.00002 -0.00003 1.90703 A29 1.86219 0.00000 0.00002 0.00004 0.00006 1.86225 A30 1.90747 0.00000 0.00003 0.00001 0.00004 1.90751 A31 1.95828 0.00000 0.00003 0.00001 0.00004 1.95832 A32 1.91198 0.00000 -0.00001 0.00000 0.00000 1.91197 A33 1.92722 0.00000 0.00000 0.00000 0.00000 1.92722 A34 1.88828 0.00000 -0.00002 -0.00001 -0.00003 1.88826 A35 1.90097 0.00000 0.00000 0.00000 0.00000 1.90097 A36 1.87483 0.00000 0.00000 -0.00001 -0.00001 1.87483 A37 1.89806 0.00000 -0.00001 0.00004 0.00003 1.89809 A38 1.92274 0.00000 0.00011 -0.00003 0.00007 1.92281 A39 1.91162 0.00001 0.00000 0.00001 0.00002 1.91164 A40 1.95412 0.00000 -0.00006 0.00001 -0.00005 1.95407 A41 1.87745 0.00000 -0.00009 0.00005 -0.00004 1.87741 A42 1.89662 0.00000 -0.00001 0.00000 -0.00001 1.89662 A43 1.89953 0.00000 0.00005 -0.00004 0.00001 1.89954 A44 1.95233 0.00000 -0.00009 0.00006 -0.00003 1.95229 A45 1.93921 0.00000 0.00003 -0.00003 0.00001 1.93922 A46 1.91947 0.00000 0.00002 -0.00001 0.00000 1.91948 A47 1.88921 0.00000 0.00003 -0.00001 0.00001 1.88922 A48 1.87712 0.00000 0.00003 -0.00001 0.00002 1.87714 A49 1.88409 0.00000 -0.00001 0.00000 -0.00001 1.88408 A50 1.95798 0.00001 0.00003 0.00005 0.00008 1.95806 A51 1.92323 0.00000 0.00000 0.00000 0.00001 1.92324 A52 1.93397 0.00000 -0.00005 0.00000 -0.00005 1.93392 A53 1.87510 0.00000 0.00005 -0.00002 0.00003 1.87513 A54 1.88821 0.00000 -0.00003 -0.00001 -0.00003 1.88818 A55 1.88272 0.00000 -0.00001 -0.00002 -0.00003 1.88269 A56 1.94799 0.00000 0.00002 -0.00001 0.00001 1.94801 A57 1.91719 0.00000 0.00002 0.00001 0.00003 1.91722 A58 1.94867 -0.00001 -0.00008 0.00001 -0.00007 1.94861 A59 1.88023 0.00000 0.00001 -0.00001 0.00000 1.88023 A60 1.88879 0.00000 0.00000 0.00000 0.00000 1.88879 A61 1.87831 0.00000 0.00003 -0.00001 0.00002 1.87833 D1 0.98667 0.00000 -0.00002 -0.00007 -0.00009 0.98659 D2 -3.07233 0.00000 -0.00009 -0.00002 -0.00011 -3.07244 D3 -1.03372 0.00000 -0.00004 -0.00005 -0.00009 -1.03381 D4 3.09603 0.00000 -0.00006 -0.00005 -0.00011 3.09592 D5 -0.96297 0.00000 -0.00014 0.00001 -0.00013 -0.96310 D6 1.07564 0.00000 -0.00009 -0.00003 -0.00012 1.07552 D7 -1.12179 0.00000 -0.00006 -0.00004 -0.00010 -1.12189 D8 1.10240 0.00000 -0.00014 0.00001 -0.00012 1.10228 D9 3.14101 0.00000 -0.00009 -0.00002 -0.00011 3.14090 D10 -0.97975 0.00000 -0.00002 0.00002 0.00000 -0.97975 D11 1.11778 0.00000 -0.00003 0.00002 -0.00001 1.11777 D12 -3.10397 0.00000 -0.00004 0.00001 -0.00002 -3.10399 D13 -3.11172 0.00000 0.00000 -0.00001 -0.00002 -3.11173 D14 -1.01419 0.00000 -0.00001 -0.00002 -0.00003 -1.01422 D15 1.04725 0.00000 -0.00002 -0.00002 -0.00004 1.04720 D16 1.13820 0.00000 0.00004 0.00001 0.00005 1.13825 D17 -3.04746 0.00000 0.00003 0.00000 0.00004 -3.04743 D18 -0.98602 0.00000 0.00002 0.00000 0.00002 -0.98600 D19 -1.00356 0.00000 -0.00003 0.00007 0.00005 -1.00352 D20 -3.13882 0.00000 -0.00010 0.00004 -0.00006 -3.13888 D21 1.08562 0.00000 -0.00004 0.00005 0.00002 1.08564 D22 3.04660 0.00000 -0.00002 0.00000 -0.00002 3.04658 D23 0.91135 0.00000 -0.00009 -0.00004 -0.00013 0.91122 D24 -1.14740 0.00000 -0.00003 -0.00002 -0.00005 -1.14745 D25 1.00978 0.00000 -0.00005 0.00005 0.00000 1.00978 D26 -1.12547 0.00000 -0.00012 0.00001 -0.00011 -1.12558 D27 3.09897 0.00000 -0.00006 0.00003 -0.00004 3.09893 D28 0.84626 0.00000 -0.00111 0.00003 -0.00108 0.84518 D29 2.90799 0.00000 -0.00115 0.00008 -0.00107 2.90692 D30 -1.26644 0.00000 -0.00113 0.00005 -0.00109 -1.26753 D31 3.02764 0.00000 -0.00116 0.00010 -0.00106 3.02659 D32 -1.19381 0.00000 -0.00121 0.00015 -0.00105 -1.19487 D33 0.91494 0.00000 -0.00119 0.00012 -0.00107 0.91387 D34 -1.20227 0.00000 -0.00112 0.00006 -0.00106 -1.20333 D35 0.85946 0.00000 -0.00116 0.00011 -0.00105 0.85841 D36 2.96821 0.00000 -0.00114 0.00008 -0.00106 2.96715 D37 1.00462 0.00000 0.00003 -0.00002 0.00001 1.00463 D38 -1.09635 0.00000 0.00007 -0.00001 0.00006 -1.09629 D39 3.13651 0.00000 0.00001 -0.00002 -0.00001 3.13650 D40 -3.12585 0.00000 0.00009 0.00002 0.00010 -3.12575 D41 1.05636 0.00000 0.00013 0.00003 0.00016 1.05652 D42 -0.99396 0.00000 0.00007 0.00002 0.00009 -0.99387 D43 -1.09038 0.00000 0.00004 0.00000 0.00005 -1.09033 D44 3.09184 0.00000 0.00008 0.00002 0.00010 3.09194 D45 1.04151 0.00000 0.00003 0.00001 0.00003 1.04154 D46 -0.95147 0.00000 0.00001 -0.00002 -0.00001 -0.95148 D47 -3.05468 0.00000 0.00005 0.00006 0.00011 -3.05457 D48 1.11552 0.00000 0.00003 0.00004 0.00006 1.11558 D49 1.16525 0.00000 0.00000 0.00000 0.00000 1.16525 D50 -0.93795 0.00000 0.00004 0.00007 0.00011 -0.93784 D51 -3.05094 0.00000 0.00002 0.00005 0.00007 -3.05087 D52 -3.09156 0.00000 0.00000 -0.00002 -0.00001 -3.09157 D53 1.08842 0.00000 0.00005 0.00006 0.00010 1.08853 D54 -1.02457 0.00000 0.00002 0.00004 0.00006 -1.02451 D55 0.94197 0.00000 0.00003 0.00001 0.00004 0.94201 D56 -1.16926 0.00000 0.00003 0.00001 0.00003 -1.16923 D57 3.08113 0.00000 0.00004 0.00002 0.00006 3.08119 D58 3.04878 0.00000 -0.00003 -0.00007 -0.00010 3.04868 D59 0.93754 0.00000 -0.00003 -0.00007 -0.00010 0.93744 D60 -1.09525 0.00000 -0.00002 -0.00006 -0.00007 -1.09532 D61 -1.17411 0.00000 0.00001 -0.00004 -0.00003 -1.17414 D62 2.99784 0.00000 0.00001 -0.00004 -0.00003 2.99781 D63 0.96505 0.00000 0.00002 -0.00003 -0.00001 0.96504 D64 0.98003 0.00000 0.00016 -0.00050 -0.00034 0.97969 D65 3.08690 0.00000 0.00016 -0.00050 -0.00034 3.08657 D66 -1.13625 0.00000 0.00017 -0.00050 -0.00032 -1.13657 D67 -1.24749 0.00000 0.00014 -0.00005 0.00009 -1.24740 D68 0.86600 0.00000 0.00013 -0.00004 0.00009 0.86610 D69 2.95101 0.00000 0.00015 -0.00006 0.00009 2.95110 D70 2.95304 0.00000 0.00013 -0.00007 0.00006 2.95310 D71 -1.21665 0.00000 0.00012 -0.00007 0.00006 -1.21659 D72 0.86836 0.00000 0.00014 -0.00009 0.00005 0.86841 D73 0.89925 0.00000 0.00013 -0.00006 0.00007 0.89933 D74 3.01275 0.00000 0.00012 -0.00005 0.00007 3.01282 D75 -1.18543 0.00000 0.00014 -0.00007 0.00006 -1.18537 D76 1.06639 0.00000 -0.00147 -0.00021 -0.00169 1.06470 D77 -3.12845 0.00000 -0.00138 -0.00021 -0.00160 -3.13005 D78 -1.04605 -0.00001 -0.00143 -0.00024 -0.00166 -1.04772 D79 -3.12706 0.00000 -0.00140 -0.00022 -0.00161 -3.12868 D80 -1.03872 0.00000 -0.00131 -0.00022 -0.00152 -1.04024 D81 1.04368 0.00000 -0.00135 -0.00024 -0.00159 1.04209 D82 -1.07516 0.00000 -0.00143 -0.00021 -0.00164 -1.07680 D83 1.01318 0.00000 -0.00134 -0.00021 -0.00155 1.01163 D84 3.09558 0.00000 -0.00138 -0.00023 -0.00162 3.09397 D85 0.94107 0.00000 -0.00047 -0.00006 -0.00053 0.94054 D86 3.02536 0.00000 -0.00043 -0.00007 -0.00050 3.02485 D87 -1.17551 0.00000 -0.00043 -0.00007 -0.00050 -1.17601 D88 -1.18667 0.00000 -0.00056 -0.00003 -0.00058 -1.18725 D89 0.89762 0.00000 -0.00052 -0.00004 -0.00056 0.89706 D90 2.97994 0.00000 -0.00052 -0.00003 -0.00055 2.97939 D91 3.05682 0.00000 -0.00047 -0.00007 -0.00054 3.05628 D92 -1.14208 0.00000 -0.00043 -0.00008 -0.00051 -1.14259 D93 0.94024 0.00000 -0.00043 -0.00007 -0.00051 0.93973 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004738 0.001800 NO RMS Displacement 0.000873 0.001200 YES Predicted change in Energy=-4.076580D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048759 -0.070544 0.018690 2 6 0 0.005604 -0.011584 1.551535 3 6 0 1.476027 0.048230 1.986885 4 6 0 2.267774 -1.148218 1.459340 5 6 0 2.196860 -1.237218 -0.062059 6 6 0 0.750328 -1.255616 -0.528338 7 1 0 0.294250 -2.192149 -0.190727 8 1 0 0.730285 -1.257210 -1.620238 9 1 0 2.698042 -2.152166 -0.401050 10 8 0 2.811129 -0.108275 -0.677512 11 1 0 3.717031 -0.039566 -0.362947 12 1 0 1.868587 -2.077191 1.880368 13 1 0 3.314391 -1.084449 1.776053 14 1 0 1.562876 0.088716 3.074212 15 1 0 1.927238 0.962696 1.591489 16 6 0 -0.866668 1.113859 2.176882 17 6 0 -2.275948 1.088594 1.571828 18 1 0 -2.280268 1.436022 0.537659 19 1 0 -2.696912 0.079258 1.595770 20 1 0 -2.938831 1.743479 2.142177 21 6 0 -1.006308 0.875768 3.685842 22 1 0 -0.042541 0.891762 4.196302 23 1 0 -1.627523 1.654598 4.134685 24 1 0 -1.481641 -0.088513 3.884468 25 6 0 -0.259917 2.502528 1.949179 26 1 0 -0.060607 2.685864 0.891174 27 1 0 -0.954325 3.272154 2.295246 28 1 0 0.674241 2.628880 2.499310 29 1 0 -0.412351 -0.959879 1.923613 30 1 0 -1.079347 -0.160623 -0.326847 31 1 0 0.356983 0.854226 -0.402390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534941 0.000000 3 C 2.492563 1.534683 0.000000 4 C 2.933118 2.533347 1.528612 0.000000 5 C 2.531888 2.984538 2.523916 1.525649 0.000000 6 C 1.530417 2.535369 2.924551 2.503006 1.519937 7 H 2.159333 2.806003 3.340343 2.776204 2.132691 8 H 2.168219 3.483803 3.907895 3.443770 2.139898 9 H 3.471923 3.955237 3.469481 2.157335 1.096917 10 O 2.943652 3.584546 2.984293 2.437797 1.424999 11 H 3.785206 4.176208 3.248310 2.578796 1.958526 12 H 3.341960 2.800994 2.163992 1.095265 2.141575 13 H 3.927736 3.485616 2.169561 1.095346 2.156588 14 H 3.458171 2.180299 1.091541 2.152835 3.463559 15 H 2.728708 2.154877 1.093699 2.142285 2.765238 16 C 2.594143 1.555166 2.580676 3.931487 4.463813 17 C 2.952323 2.533039 3.915603 5.065708 5.299529 18 H 2.742024 2.889415 4.258635 5.311541 5.248861 19 H 3.085827 2.704404 4.191343 5.115996 5.332026 20 H 4.019003 3.478334 4.731697 5.994740 6.333920 21 C 3.906457 2.523218 3.119817 4.446733 5.363931 22 H 4.287017 2.795201 2.810537 4.121897 5.261285 23 H 4.733922 3.480795 4.101888 5.494232 6.371905 24 H 4.122828 2.767742 3.516720 4.589372 5.515974 25 C 3.223673 2.559176 3.006410 4.467338 4.905765 26 H 2.891220 2.777893 3.243291 4.521543 4.625514 27 H 4.144440 3.501073 4.049121 5.533566 5.985090 28 H 3.736722 2.883992 2.750490 4.229344 4.881157 29 H 2.133505 1.101086 2.141555 2.726553 3.290561 30 H 1.090698 2.174316 3.453536 3.920335 3.458714 31 H 1.094137 2.165852 2.758718 3.335707 2.806263 6 7 8 9 10 6 C 0.000000 7 H 1.095027 0.000000 8 H 1.092085 1.762878 0.000000 9 H 2.147928 2.413307 2.481821 0.000000 10 O 2.363375 3.303660 2.557088 2.065602 0.000000 11 H 3.210522 4.047061 3.461804 2.345819 0.961420 12 H 2.779812 2.604071 3.771252 2.428680 3.362703 13 H 3.451657 3.770474 4.271094 2.501936 2.688154 14 H 3.930118 4.179903 4.954048 4.288077 3.958836 15 H 3.286288 3.974417 4.083610 3.777131 2.660190 16 C 3.943007 4.228829 4.752931 5.479034 4.813250 17 C 4.366276 4.525019 4.972879 6.255826 5.689498 18 H 4.191154 4.508028 4.579677 6.208046 5.457455 19 H 4.263471 4.159075 4.886157 6.170257 5.961669 20 H 5.453083 5.602180 6.051637 7.308789 6.666460 21 C 5.038638 5.111883 5.976607 6.292319 5.880478 22 H 5.249961 5.373077 6.248798 6.157267 5.735641 23 H 5.988932 6.099169 6.867097 7.333134 6.779867 24 H 5.081011 4.917956 6.046508 6.331989 6.264179 25 C 4.613277 5.189055 5.277960 5.994937 4.811146 26 H 4.267070 5.009136 4.741364 5.717213 4.302889 27 H 5.601711 6.131689 6.219652 7.073404 5.868837 28 H 4.925622 5.533807 5.663525 5.946954 4.706433 29 H 2.729715 2.547196 3.735358 4.062038 4.228700 30 H 2.141803 2.456094 2.479946 4.270880 3.906599 31 H 2.149887 3.054364 2.465902 3.810375 2.650459 11 12 13 14 15 11 H 0.000000 12 H 3.549806 0.000000 13 H 2.414378 1.756920 0.000000 14 H 4.058437 2.491962 2.475751 0.000000 15 H 2.833321 3.054145 2.479730 1.759281 0.000000 16 C 5.365764 4.213353 4.740726 2.785463 2.858575 17 C 6.397804 5.224420 6.001310 4.241873 4.205118 18 H 6.241477 5.599868 6.259920 4.797821 4.363221 19 H 6.707410 5.057178 6.125560 4.509065 4.707785 20 H 7.331807 6.146327 6.872701 4.885928 4.958983 21 C 6.288120 4.499413 5.114507 2.755766 3.605490 22 H 5.982350 4.222634 4.586067 2.116915 3.266514 23 H 7.187708 5.588468 6.122748 3.708805 4.425257 24 H 6.713354 4.381242 5.332844 3.155472 4.240666 25 C 5.255881 5.050652 5.066760 3.227190 2.698643 26 H 4.824037 5.233257 5.137011 3.761187 2.722366 27 H 6.313085 6.062710 6.121396 4.132477 3.759292 28 H 4.956984 4.894553 4.613275 2.751838 2.273832 29 H 4.809067 2.540263 3.731742 2.514945 3.046355 30 H 4.798041 4.151548 4.957881 4.314014 3.739173 31 H 3.477117 4.011127 4.153353 3.758583 2.540280 16 17 18 19 20 16 C 0.000000 17 C 1.533884 0.000000 18 H 2.188402 1.090977 0.000000 19 H 2.181257 1.093866 1.770310 0.000000 20 H 2.165984 1.092513 1.761452 1.768253 0.000000 21 C 1.533996 2.475144 3.442080 2.803742 2.621158 22 H 2.192389 3.451770 4.323114 3.803764 3.651486 23 H 2.168937 2.703525 3.662300 3.173544 2.386947 24 H 2.177094 2.713818 3.763395 2.596761 2.918077 25 C 1.532448 2.491181 2.685450 3.454863 2.791054 26 H 2.184944 2.814658 2.571764 3.773719 3.276778 27 H 2.163315 2.652915 2.866814 3.704115 2.509690 28 H 2.184869 3.454898 3.741672 4.322225 3.737081 29 H 2.137975 2.791593 3.339209 2.531107 3.706618 30 H 2.817481 2.568534 2.176891 2.523988 3.630339 31 H 2.866597 3.299211 2.859592 3.730883 4.257697 21 22 23 24 25 21 C 0.000000 22 H 1.090721 0.000000 23 H 1.092678 1.760081 0.000000 24 H 1.093266 1.768951 1.767010 0.000000 25 C 2.493881 2.773334 2.713994 3.457086 0.000000 26 H 3.461353 3.760718 3.746878 4.321610 1.092113 27 H 2.771123 3.179880 2.540318 3.754700 1.092836 28 H 2.702869 2.532023 2.986937 3.735065 1.091449 29 H 2.613012 2.954733 3.633314 2.397418 3.465854 30 H 4.145011 4.758294 4.847762 4.231101 3.597795 31 H 4.309601 4.616167 5.016364 4.758828 2.937234 26 27 28 29 30 26 H 0.000000 27 H 1.764621 0.000000 28 H 1.768997 1.762859 0.000000 29 H 3.805403 4.282750 3.793586 0.000000 30 H 3.259431 4.321454 4.340917 2.479570 0.000000 31 H 2.280918 3.852681 3.416126 3.048465 1.760303 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 0.389832 1.259182 -0.004465 2 6 0 -0.398960 0.016802 -0.440746 3 6 0 0.394829 -1.233159 -0.037326 4 6 0 1.794499 -1.233015 -0.651802 5 6 0 2.579560 0.012349 -0.251362 6 6 0 1.799587 1.269449 -0.600001 7 1 0 1.736000 1.340749 -1.690852 8 1 0 2.355904 2.140523 -0.247309 9 1 0 3.541893 0.025902 -0.777630 10 8 0 2.811025 0.050699 1.154190 11 1 0 3.260973 -0.757749 1.415506 12 1 0 1.724425 -1.262746 -1.744418 13 1 0 2.346021 -2.129367 -0.348226 14 1 0 -0.129632 -2.144051 -0.331743 15 1 0 0.495423 -1.254697 1.051523 16 6 0 -1.873914 -0.006471 0.051710 17 6 0 -2.551672 1.337272 -0.244596 18 1 0 -2.177489 2.132262 0.402095 19 1 0 -2.392456 1.638033 -1.284181 20 1 0 -3.628488 1.256856 -0.078508 21 6 0 -2.649722 -1.092908 -0.703883 22 1 0 -2.236080 -2.087808 -0.534330 23 1 0 -3.691362 -1.110855 -0.374324 24 1 0 -2.641532 -0.898804 -1.779749 25 6 0 -1.971642 -0.284061 1.555634 26 1 0 -1.363016 0.414365 2.133983 27 1 0 -3.007553 -0.175633 1.886424 28 1 0 -1.651436 -1.298599 1.799439 29 1 0 -0.447840 0.038267 -1.540537 30 1 0 -0.122907 2.169931 -0.316326 31 1 0 0.466575 1.285177 1.086667 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9836847 0.6784820 0.6320935 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 700.2397448631 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= 3.23D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/124646/Gau-30612.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000261 -0.000011 0.000022 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(RM062X) = -468.266483756 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0043 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 0.000000373 0.000005030 -0.000000346 2 6 -0.000003588 -0.000003030 0.000001628 3 6 -0.000000687 -0.000003309 -0.000000328 4 6 -0.000005671 -0.000007226 -0.000000438 5 6 -0.000000227 -0.000001313 -0.000002096 6 6 -0.000001422 0.000001047 -0.000002487 7 1 -0.000004685 0.000002954 -0.000004575 8 1 -0.000001731 0.000004489 -0.000000970 9 1 -0.000006561 -0.000003134 -0.000001414 10 8 0.000004283 -0.000005195 0.000004445 11 1 -0.000004117 -0.000006161 0.000001106 12 1 -0.000006762 -0.000005644 -0.000002183 13 1 -0.000005612 -0.000009095 0.000000368 14 1 -0.000002064 -0.000006838 -0.000000495 15 1 0.000001919 -0.000003896 0.000003236 16 6 0.000000225 0.000001010 -0.000000459 17 6 0.000002592 0.000005711 -0.000002461 18 1 0.000003812 0.000008856 0.000001443 19 1 0.000000390 0.000009151 -0.000003545 20 1 0.000004372 0.000007833 0.000000395 21 6 -0.000001739 -0.000000008 -0.000000479 22 1 -0.000002283 -0.000003732 -0.000000800 23 1 0.000001404 -0.000000791 -0.000000730 24 1 -0.000003081 -0.000001487 -0.000002378 25 6 0.000007546 0.000001764 0.000001557 26 1 0.000007929 0.000001451 0.000004585 27 1 0.000008376 0.000001104 0.000004382 28 1 0.000005462 -0.000002435 0.000004356 29 1 -0.000003743 0.000001341 -0.000001796 30 1 0.000001167 0.000007358 -0.000000914 31 1 0.000004125 0.000004196 0.000001393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009151 RMS 0.000003961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005295 RMS 0.000000960 Search for a local minimum. Step number 15 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 9 10 11 12 13 14 15 DE= -3.35D-07 DEPred=-4.08D-08 R= 8.21D+00 Trust test= 8.21D+00 RLast= 6.07D-03 DXMaxT set to 2.33D-01 ITU= 0 -1 0 1 1 1 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00101 0.00318 0.00364 0.00378 0.00444 Eigenvalues --- 0.00581 0.00613 0.00740 0.01918 0.02044 Eigenvalues --- 0.03529 0.03803 0.03949 0.04218 0.04407 Eigenvalues --- 0.04820 0.04908 0.04913 0.05059 0.05209 Eigenvalues --- 0.05365 0.05386 0.05456 0.05553 0.05611 Eigenvalues --- 0.05622 0.05632 0.05935 0.06354 0.06459 Eigenvalues --- 0.06570 0.07840 0.08112 0.08148 0.08292 Eigenvalues --- 0.08337 0.08609 0.09347 0.11961 0.13378 Eigenvalues --- 0.14420 0.15171 0.15554 0.15686 0.15782 Eigenvalues --- 0.15952 0.15997 0.16003 0.16042 0.16077 Eigenvalues --- 0.16193 0.16317 0.16680 0.16839 0.21069 Eigenvalues --- 0.21523 0.25680 0.28182 0.28551 0.29035 Eigenvalues --- 0.29366 0.29469 0.29586 0.29860 0.30765 Eigenvalues --- 0.31866 0.33209 0.33434 0.34015 0.34049 Eigenvalues --- 0.34107 0.34181 0.34260 0.34267 0.34302 Eigenvalues --- 0.34339 0.34371 0.34395 0.34430 0.34495 Eigenvalues --- 0.34541 0.34607 0.34815 0.34935 0.35476 Eigenvalues --- 0.36942 0.55229 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.01705116D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.85854 0.19860 -0.07105 0.03254 -0.01862 Iteration 1 RMS(Cart)= 0.00027399 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90062 0.00000 0.00000 -0.00001 -0.00001 2.90061 R2 2.89207 0.00000 0.00000 0.00000 0.00000 2.89207 R3 2.06112 0.00000 0.00000 0.00000 0.00000 2.06112 R4 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 R5 2.90013 0.00000 0.00000 0.00000 0.00000 2.90013 R6 2.93884 0.00000 0.00000 0.00000 -0.00001 2.93883 R7 2.08075 0.00000 0.00000 0.00000 0.00000 2.08075 R8 2.88866 0.00000 0.00000 0.00000 0.00000 2.88865 R9 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R10 2.06679 0.00000 0.00000 0.00000 0.00000 2.06679 R11 2.88306 0.00000 0.00000 0.00001 0.00000 2.88306 R12 2.06975 0.00000 0.00000 0.00000 0.00000 2.06975 R13 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 R14 2.87226 0.00000 -0.00001 0.00000 0.00000 2.87226 R15 2.07287 0.00000 0.00000 0.00000 0.00000 2.07287 R16 2.69286 0.00000 0.00001 -0.00001 -0.00001 2.69285 R17 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 R18 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R19 1.81682 -0.00001 -0.00001 0.00000 -0.00001 1.81681 R20 2.89862 0.00000 -0.00001 0.00000 -0.00001 2.89861 R21 2.89883 0.00000 -0.00001 -0.00001 -0.00001 2.89882 R22 2.89591 0.00000 0.00001 0.00000 0.00001 2.89592 R23 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R24 2.06711 0.00000 0.00000 0.00000 0.00000 2.06710 R25 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R26 2.06116 0.00000 0.00000 0.00000 0.00000 2.06116 R27 2.06486 0.00000 0.00000 0.00000 0.00000 2.06486 R28 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R29 2.06379 0.00000 0.00000 0.00000 0.00000 2.06380 R30 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R31 2.06254 0.00000 0.00000 0.00000 0.00000 2.06254 A1 1.94787 0.00000 0.00000 0.00000 0.00000 1.94787 A2 1.93158 0.00000 -0.00001 0.00000 -0.00001 1.93157 A3 1.91636 0.00000 0.00000 0.00000 0.00000 1.91636 A4 1.89249 0.00000 -0.00001 0.00000 0.00000 1.89249 A5 1.90001 0.00000 0.00002 0.00000 0.00001 1.90002 A6 1.87368 0.00000 0.00000 0.00000 0.00000 1.87368 A7 1.89517 0.00000 -0.00001 0.00000 -0.00001 1.89516 A8 1.99269 0.00000 0.00000 0.00000 0.00000 1.99269 A9 1.86600 0.00000 0.00000 0.00001 0.00001 1.86601 A10 1.97700 0.00000 -0.00001 -0.00001 -0.00003 1.97698 A11 1.87696 0.00000 0.00002 0.00000 0.00002 1.87697 A12 1.84884 0.00000 0.00002 0.00000 0.00002 1.84886 A13 1.94750 0.00000 0.00000 0.00000 0.00000 1.94750 A14 1.93934 0.00000 0.00001 0.00000 0.00000 1.93935 A15 1.90214 0.00000 -0.00001 0.00000 -0.00001 1.90213 A16 1.90880 0.00000 0.00001 0.00000 0.00001 1.90881 A17 1.89229 0.00000 -0.00001 0.00001 0.00000 1.89229 A18 1.87160 0.00000 0.00000 -0.00001 -0.00001 1.87159 A19 1.94522 0.00000 -0.00002 0.00001 -0.00001 1.94521 A20 1.92029 0.00000 0.00001 0.00000 0.00001 1.92031 A21 1.92789 0.00000 0.00000 -0.00001 0.00000 1.92789 A22 1.89327 0.00000 0.00002 0.00000 0.00001 1.89328 A23 1.91362 0.00000 0.00000 0.00000 0.00000 1.91362 A24 1.86135 0.00000 0.00000 0.00000 0.00000 1.86135 A25 1.92929 0.00000 0.00000 -0.00001 -0.00001 1.92928 A26 1.91304 0.00000 0.00001 0.00000 0.00000 1.91304 A27 1.94383 0.00000 0.00000 0.00001 0.00001 1.94384 A28 1.90703 0.00000 0.00000 -0.00001 -0.00001 1.90702 A29 1.86225 0.00000 -0.00001 0.00000 -0.00001 1.86224 A30 1.90751 0.00000 0.00000 0.00001 0.00001 1.90752 A31 1.95832 0.00000 0.00001 -0.00001 0.00001 1.95832 A32 1.91197 0.00000 -0.00001 0.00000 0.00000 1.91197 A33 1.92722 0.00000 0.00000 0.00000 -0.00001 1.92721 A34 1.88826 0.00000 0.00000 0.00000 0.00000 1.88825 A35 1.90097 0.00000 0.00000 0.00000 0.00000 1.90097 A36 1.87483 0.00000 0.00000 0.00000 0.00000 1.87483 A37 1.89809 0.00000 0.00001 0.00000 0.00001 1.89810 A38 1.92281 0.00000 0.00002 0.00001 0.00003 1.92284 A39 1.91164 0.00000 -0.00001 -0.00001 -0.00002 1.91162 A40 1.95407 0.00000 -0.00001 -0.00001 -0.00002 1.95405 A41 1.87741 0.00000 -0.00001 0.00000 -0.00001 1.87739 A42 1.89662 0.00000 0.00000 0.00000 0.00000 1.89661 A43 1.89954 0.00000 0.00002 0.00001 0.00002 1.89956 A44 1.95229 0.00000 -0.00001 0.00001 0.00000 1.95229 A45 1.93922 0.00000 0.00001 0.00000 0.00001 1.93922 A46 1.91948 0.00000 -0.00001 -0.00001 -0.00002 1.91946 A47 1.88922 0.00000 0.00000 0.00000 0.00001 1.88923 A48 1.87714 0.00000 0.00001 0.00000 0.00001 1.87715 A49 1.88408 0.00000 0.00000 0.00000 0.00000 1.88408 A50 1.95806 0.00000 -0.00001 -0.00001 -0.00001 1.95805 A51 1.92324 0.00000 0.00000 0.00000 0.00001 1.92325 A52 1.93392 0.00000 -0.00001 0.00000 -0.00001 1.93390 A53 1.87513 0.00000 0.00001 0.00001 0.00002 1.87515 A54 1.88818 0.00000 0.00000 0.00000 -0.00001 1.88817 A55 1.88269 0.00000 0.00001 0.00000 0.00001 1.88270 A56 1.94801 0.00000 -0.00001 0.00000 0.00000 1.94800 A57 1.91722 0.00000 0.00000 0.00000 0.00000 1.91722 A58 1.94861 0.00000 0.00000 0.00000 0.00000 1.94861 A59 1.88023 0.00000 0.00001 0.00000 0.00001 1.88024 A60 1.88879 0.00000 0.00000 0.00000 -0.00001 1.88878 A61 1.87833 0.00000 0.00000 0.00000 0.00000 1.87833 D1 0.98659 0.00000 0.00000 0.00001 0.00001 0.98659 D2 -3.07244 0.00000 -0.00003 -0.00001 -0.00004 -3.07248 D3 -1.03381 0.00000 -0.00001 0.00000 -0.00001 -1.03382 D4 3.09592 0.00000 -0.00002 0.00001 0.00000 3.09592 D5 -0.96310 0.00000 -0.00005 0.00000 -0.00005 -0.96316 D6 1.07552 0.00000 -0.00003 0.00001 -0.00002 1.07550 D7 -1.12189 0.00000 -0.00002 0.00001 -0.00001 -1.12190 D8 1.10228 0.00000 -0.00006 0.00000 -0.00006 1.10222 D9 3.14090 0.00000 -0.00004 0.00001 -0.00003 3.14087 D10 -0.97975 0.00000 0.00002 -0.00002 0.00000 -0.97975 D11 1.11777 0.00000 0.00002 -0.00002 0.00000 1.11777 D12 -3.10399 0.00000 0.00002 -0.00002 0.00000 -3.10400 D13 -3.11173 0.00000 0.00004 -0.00002 0.00002 -3.11172 D14 -1.01422 0.00000 0.00004 -0.00003 0.00001 -1.01421 D15 1.04720 0.00000 0.00003 -0.00002 0.00001 1.04722 D16 1.13825 0.00000 0.00003 -0.00002 0.00001 1.13825 D17 -3.04743 0.00000 0.00004 -0.00003 0.00001 -3.04742 D18 -0.98600 0.00000 0.00003 -0.00002 0.00001 -0.98600 D19 -1.00352 0.00000 -0.00004 0.00001 -0.00003 -1.00355 D20 -3.13888 0.00000 -0.00006 0.00001 -0.00005 -3.13893 D21 1.08564 0.00000 -0.00006 0.00002 -0.00004 1.08560 D22 3.04658 0.00000 -0.00001 0.00002 0.00000 3.04658 D23 0.91122 0.00000 -0.00004 0.00002 -0.00002 0.91120 D24 -1.14745 0.00000 -0.00003 0.00003 0.00000 -1.14745 D25 1.00978 0.00000 -0.00004 0.00002 -0.00002 1.00976 D26 -1.12558 0.00000 -0.00006 0.00002 -0.00004 -1.12562 D27 3.09893 0.00000 -0.00006 0.00003 -0.00002 3.09891 D28 0.84518 0.00000 -0.00034 -0.00001 -0.00035 0.84483 D29 2.90692 0.00000 -0.00035 -0.00001 -0.00036 2.90656 D30 -1.26753 0.00000 -0.00034 -0.00002 -0.00036 -1.26789 D31 3.02659 0.00000 -0.00037 -0.00003 -0.00040 3.02619 D32 -1.19487 0.00000 -0.00038 -0.00003 -0.00041 -1.19527 D33 0.91387 0.00000 -0.00037 -0.00003 -0.00041 0.91347 D34 -1.20333 0.00000 -0.00035 -0.00003 -0.00038 -1.20371 D35 0.85841 0.00000 -0.00036 -0.00003 -0.00039 0.85802 D36 2.96715 0.00000 -0.00035 -0.00004 -0.00039 2.96676 D37 1.00463 0.00000 0.00004 -0.00001 0.00003 1.00466 D38 -1.09629 0.00000 0.00003 -0.00001 0.00002 -1.09626 D39 3.13650 0.00000 0.00002 -0.00001 0.00002 3.13652 D40 -3.12575 0.00000 0.00006 -0.00001 0.00005 -3.12570 D41 1.05652 0.00000 0.00005 -0.00001 0.00004 1.05656 D42 -0.99387 0.00000 0.00004 -0.00001 0.00003 -0.99384 D43 -1.09033 0.00000 0.00006 -0.00001 0.00004 -1.09029 D44 3.09194 0.00000 0.00005 -0.00001 0.00003 3.09197 D45 1.04154 0.00000 0.00004 -0.00001 0.00003 1.04157 D46 -0.95148 0.00000 -0.00001 0.00000 -0.00001 -0.95149 D47 -3.05457 0.00000 -0.00001 0.00001 0.00000 -3.05457 D48 1.11558 0.00000 -0.00002 0.00000 -0.00002 1.11556 D49 1.16525 0.00000 0.00000 0.00000 0.00000 1.16525 D50 -0.93784 0.00000 -0.00001 0.00002 0.00001 -0.93783 D51 -3.05087 0.00000 -0.00001 0.00000 -0.00001 -3.05088 D52 -3.09157 0.00000 0.00000 0.00000 0.00001 -3.09156 D53 1.08853 0.00000 0.00000 0.00002 0.00002 1.08854 D54 -1.02451 0.00000 0.00000 0.00000 0.00000 -1.02451 D55 0.94201 0.00000 -0.00001 0.00001 0.00000 0.94201 D56 -1.16923 0.00000 -0.00001 0.00001 0.00000 -1.16923 D57 3.08119 0.00000 -0.00001 0.00001 0.00000 3.08119 D58 3.04868 0.00000 0.00000 0.00000 -0.00001 3.04867 D59 0.93744 0.00000 0.00000 0.00000 -0.00001 0.93744 D60 -1.09532 0.00000 0.00000 -0.00001 -0.00001 -1.09533 D61 -1.17414 0.00000 -0.00001 0.00001 0.00000 -1.17414 D62 2.99781 0.00000 -0.00001 0.00001 0.00000 2.99781 D63 0.96504 0.00000 0.00000 0.00000 0.00000 0.96504 D64 0.97969 0.00000 0.00000 -0.00003 -0.00003 0.97967 D65 3.08657 0.00000 0.00000 -0.00004 -0.00003 3.08653 D66 -1.13657 0.00000 0.00000 -0.00004 -0.00004 -1.13661 D67 -1.24740 0.00000 -0.00005 -0.00004 -0.00009 -1.24749 D68 0.86610 0.00000 -0.00005 -0.00003 -0.00008 0.86601 D69 2.95110 0.00000 -0.00005 -0.00004 -0.00009 2.95101 D70 2.95310 0.00000 -0.00005 -0.00003 -0.00008 2.95302 D71 -1.21659 0.00000 -0.00005 -0.00002 -0.00007 -1.21666 D72 0.86841 0.00000 -0.00005 -0.00003 -0.00007 0.86834 D73 0.89933 0.00000 -0.00005 -0.00004 -0.00010 0.89923 D74 3.01282 0.00000 -0.00005 -0.00003 -0.00009 3.01273 D75 -1.18537 0.00000 -0.00005 -0.00004 -0.00009 -1.18546 D76 1.06470 0.00000 -0.00026 0.00001 -0.00025 1.06445 D77 -3.13005 0.00000 -0.00025 0.00001 -0.00023 -3.13028 D78 -1.04772 0.00000 -0.00024 0.00002 -0.00023 -1.04794 D79 -3.12868 0.00000 -0.00024 0.00001 -0.00023 -3.12891 D80 -1.04024 0.00000 -0.00023 0.00002 -0.00021 -1.04045 D81 1.04209 0.00000 -0.00023 0.00002 -0.00021 1.04189 D82 -1.07680 0.00000 -0.00025 0.00002 -0.00023 -1.07703 D83 1.01163 0.00000 -0.00024 0.00003 -0.00021 1.01142 D84 3.09397 0.00000 -0.00023 0.00003 -0.00020 3.09376 D85 0.94054 0.00000 -0.00023 0.00005 -0.00019 0.94035 D86 3.02485 0.00000 -0.00023 0.00005 -0.00018 3.02467 D87 -1.17601 0.00000 -0.00023 0.00005 -0.00018 -1.17619 D88 -1.18725 0.00000 -0.00026 0.00004 -0.00022 -1.18747 D89 0.89706 0.00000 -0.00025 0.00004 -0.00021 0.89685 D90 2.97939 0.00000 -0.00025 0.00004 -0.00021 2.97918 D91 3.05628 0.00000 -0.00024 0.00003 -0.00021 3.05606 D92 -1.14259 0.00000 -0.00024 0.00003 -0.00021 -1.14280 D93 0.93973 0.00000 -0.00024 0.00003 -0.00021 0.93953 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001056 0.001800 YES RMS Displacement 0.000274 0.001200 YES Predicted change in Energy=-5.503105D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5349 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5304 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0907 -DE/DX = 0.0 ! ! R4 R(1,31) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5347 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5552 -DE/DX = 0.0 ! ! R7 R(2,29) 1.1011 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5286 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0915 -DE/DX = 0.0 ! ! R10 R(3,15) 1.0937 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5256 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0953 -DE/DX = 0.0 ! ! R13 R(4,13) 1.0953 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5199 -DE/DX = 0.0 ! ! R15 R(5,9) 1.0969 -DE/DX = 0.0 ! ! R16 R(5,10) 1.425 -DE/DX = 0.0 ! ! R17 R(6,7) 1.095 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0921 -DE/DX = 0.0 ! ! R19 R(10,11) 0.9614 -DE/DX = 0.0 ! ! R20 R(16,17) 1.5339 -DE/DX = 0.0 ! ! R21 R(16,21) 1.534 -DE/DX = 0.0 ! ! R22 R(16,25) 1.5324 -DE/DX = 0.0 ! ! R23 R(17,18) 1.091 -DE/DX = 0.0 ! ! R24 R(17,19) 1.0939 -DE/DX = 0.0 ! ! R25 R(17,20) 1.0925 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0907 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0927 -DE/DX = 0.0 ! ! R28 R(21,24) 1.0933 -DE/DX = 0.0 ! ! R29 R(25,26) 1.0921 -DE/DX = 0.0 ! ! R30 R(25,27) 1.0928 -DE/DX = 0.0 ! ! R31 R(25,28) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.6047 -DE/DX = 0.0 ! ! A2 A(2,1,30) 110.6715 -DE/DX = 0.0 ! ! A3 A(2,1,31) 109.7993 -DE/DX = 0.0 ! ! A4 A(6,1,30) 108.4316 -DE/DX = 0.0 ! ! A5 A(6,1,31) 108.8623 -DE/DX = 0.0 ! ! A6 A(30,1,31) 107.3542 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.5854 -DE/DX = 0.0 ! ! A8 A(1,2,16) 114.173 -DE/DX = 0.0 ! ! A9 A(1,2,29) 106.9138 -DE/DX = 0.0 ! ! A10 A(3,2,16) 113.2739 -DE/DX = 0.0 ! ! A11 A(3,2,29) 107.5416 -DE/DX = 0.0 ! ! A12 A(16,2,29) 105.9307 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.5836 -DE/DX = 0.0 ! ! A14 A(2,3,14) 111.1161 -DE/DX = 0.0 ! ! A15 A(2,3,15) 108.9846 -DE/DX = 0.0 ! ! A16 A(4,3,14) 109.366 -DE/DX = 0.0 ! ! A17 A(4,3,15) 108.4203 -DE/DX = 0.0 ! ! A18 A(14,3,15) 107.2348 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.4529 -DE/DX = 0.0 ! ! A20 A(3,4,12) 110.0248 -DE/DX = 0.0 ! ! A21 A(3,4,13) 110.4601 -DE/DX = 0.0 ! ! A22 A(5,4,12) 108.4766 -DE/DX = 0.0 ! ! A23 A(5,4,13) 109.6424 -DE/DX = 0.0 ! ! A24 A(12,4,13) 106.6474 -DE/DX = 0.0 ! ! A25 A(4,5,6) 110.5401 -DE/DX = 0.0 ! ! A26 A(4,5,9) 109.609 -DE/DX = 0.0 ! ! A27 A(4,5,10) 111.3732 -DE/DX = 0.0 ! ! A28 A(6,5,9) 109.2647 -DE/DX = 0.0 ! ! A29 A(6,5,10) 106.6989 -DE/DX = 0.0 ! ! A30 A(9,5,10) 109.2923 -DE/DX = 0.0 ! ! A31 A(1,6,5) 112.2034 -DE/DX = 0.0 ! ! A32 A(1,6,7) 109.5479 -DE/DX = 0.0 ! ! A33 A(1,6,8) 110.4215 -DE/DX = 0.0 ! ! A34 A(5,6,7) 108.1891 -DE/DX = 0.0 ! ! A35 A(5,6,8) 108.9176 -DE/DX = 0.0 ! ! A36 A(7,6,8) 107.4196 -DE/DX = 0.0 ! ! A37 A(5,10,11) 108.7525 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.1689 -DE/DX = 0.0 ! ! A39 A(2,16,21) 109.5289 -DE/DX = 0.0 ! ! A40 A(2,16,25) 111.9599 -DE/DX = 0.0 ! ! A41 A(17,16,21) 107.5675 -DE/DX = 0.0 ! ! A42 A(17,16,25) 108.6682 -DE/DX = 0.0 ! ! A43 A(21,16,25) 108.8355 -DE/DX = 0.0 ! ! A44 A(16,17,18) 111.8582 -DE/DX = 0.0 ! ! A45 A(16,17,19) 111.1089 -DE/DX = 0.0 ! ! A46 A(16,17,20) 109.9781 -DE/DX = 0.0 ! ! A47 A(18,17,19) 108.2444 -DE/DX = 0.0 ! ! A48 A(18,17,20) 107.5522 -DE/DX = 0.0 ! ! A49 A(19,17,20) 107.9496 -DE/DX = 0.0 ! ! A50 A(16,21,22) 112.1885 -DE/DX = 0.0 ! ! A51 A(16,21,23) 110.1935 -DE/DX = 0.0 ! ! A52 A(16,21,24) 110.8052 -DE/DX = 0.0 ! ! A53 A(22,21,23) 107.437 -DE/DX = 0.0 ! ! A54 A(22,21,24) 108.1848 -DE/DX = 0.0 ! ! A55 A(23,21,24) 107.8703 -DE/DX = 0.0 ! ! A56 A(16,25,26) 111.6125 -DE/DX = 0.0 ! ! A57 A(16,25,27) 109.8485 -DE/DX = 0.0 ! ! A58 A(16,25,28) 111.647 -DE/DX = 0.0 ! ! A59 A(26,25,27) 107.7292 -DE/DX = 0.0 ! ! A60 A(26,25,28) 108.2197 -DE/DX = 0.0 ! ! A61 A(27,25,28) 107.6202 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 56.5272 -DE/DX = 0.0 ! ! D2 D(6,1,2,16) -176.0376 -DE/DX = 0.0 ! ! D3 D(6,1,2,29) -59.2331 -DE/DX = 0.0 ! ! D4 D(30,1,2,3) 177.3832 -DE/DX = 0.0 ! ! D5 D(30,1,2,16) -55.1817 -DE/DX = 0.0 ! ! D6 D(30,1,2,29) 61.6228 -DE/DX = 0.0 ! ! D7 D(31,1,2,3) -64.2794 -DE/DX = 0.0 ! ! D8 D(31,1,2,16) 63.1558 -DE/DX = 0.0 ! ! D9 D(31,1,2,29) 179.9603 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -56.1353 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 64.0433 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -177.8457 -DE/DX = 0.0 ! ! D13 D(30,1,6,5) -178.2892 -DE/DX = 0.0 ! ! D14 D(30,1,6,7) -58.1106 -DE/DX = 0.0 ! ! D15 D(30,1,6,8) 60.0004 -DE/DX = 0.0 ! ! D16 D(31,1,6,5) 65.2166 -DE/DX = 0.0 ! ! D17 D(31,1,6,7) -174.6047 -DE/DX = 0.0 ! ! D18 D(31,1,6,8) -56.4938 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -57.4972 -DE/DX = 0.0 ! ! D20 D(1,2,3,14) -179.8445 -DE/DX = 0.0 ! ! D21 D(1,2,3,15) 62.2026 -DE/DX = 0.0 ! ! D22 D(16,2,3,4) 174.5563 -DE/DX = 0.0 ! ! D23 D(16,2,3,14) 52.2089 -DE/DX = 0.0 ! ! D24 D(16,2,3,15) -65.744 -DE/DX = 0.0 ! ! D25 D(29,2,3,4) 57.8561 -DE/DX = 0.0 ! ! D26 D(29,2,3,14) -64.4913 -DE/DX = 0.0 ! ! D27 D(29,2,3,15) 177.5558 -DE/DX = 0.0 ! ! D28 D(1,2,16,17) 48.4255 -DE/DX = 0.0 ! ! D29 D(1,2,16,21) 166.5542 -DE/DX = 0.0 ! ! D30 D(1,2,16,25) -72.6239 -DE/DX = 0.0 ! ! D31 D(3,2,16,17) 173.4106 -DE/DX = 0.0 ! ! D32 D(3,2,16,21) -68.4608 -DE/DX = 0.0 ! ! D33 D(3,2,16,25) 52.3611 -DE/DX = 0.0 ! ! D34 D(29,2,16,17) -68.9455 -DE/DX = 0.0 ! ! D35 D(29,2,16,21) 49.1832 -DE/DX = 0.0 ! ! D36 D(29,2,16,25) 170.0051 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) 57.5611 -DE/DX = 0.0 ! ! D38 D(2,3,4,12) -62.8126 -DE/DX = 0.0 ! ! D39 D(2,3,4,13) 179.7085 -DE/DX = 0.0 ! ! D40 D(14,3,4,5) -179.092 -DE/DX = 0.0 ! ! D41 D(14,3,4,12) 60.5343 -DE/DX = 0.0 ! ! D42 D(14,3,4,13) -56.9446 -DE/DX = 0.0 ! ! D43 D(15,3,4,5) -62.4714 -DE/DX = 0.0 ! ! D44 D(15,3,4,12) 177.155 -DE/DX = 0.0 ! ! D45 D(15,3,4,13) 59.676 -DE/DX = 0.0 ! ! D46 D(3,4,5,6) -54.5159 -DE/DX = 0.0 ! ! D47 D(3,4,5,9) -175.0139 -DE/DX = 0.0 ! ! D48 D(3,4,5,10) 63.9181 -DE/DX = 0.0 ! ! D49 D(12,4,5,6) 66.7638 -DE/DX = 0.0 ! ! D50 D(12,4,5,9) -53.7342 -DE/DX = 0.0 ! ! D51 D(12,4,5,10) -174.8022 -DE/DX = 0.0 ! ! D52 D(13,4,5,6) -177.1339 -DE/DX = 0.0 ! ! D53 D(13,4,5,9) 62.3681 -DE/DX = 0.0 ! ! D54 D(13,4,5,10) -58.6999 -DE/DX = 0.0 ! ! D55 D(4,5,6,1) 53.973 -DE/DX = 0.0 ! ! D56 D(4,5,6,7) -66.9918 -DE/DX = 0.0 ! ! D57 D(4,5,6,8) 176.5392 -DE/DX = 0.0 ! ! D58 D(9,5,6,1) 174.6765 -DE/DX = 0.0 ! ! D59 D(9,5,6,7) 53.7116 -DE/DX = 0.0 ! ! D60 D(9,5,6,8) -62.7574 -DE/DX = 0.0 ! ! D61 D(10,5,6,1) -67.2734 -DE/DX = 0.0 ! ! D62 D(10,5,6,7) 171.7617 -DE/DX = 0.0 ! ! D63 D(10,5,6,8) 55.2927 -DE/DX = 0.0 ! ! D64 D(4,5,10,11) 56.1323 -DE/DX = 0.0 ! ! D65 D(6,5,10,11) 176.8473 -DE/DX = 0.0 ! ! D66 D(9,5,10,11) -65.1207 -DE/DX = 0.0 ! ! D67 D(2,16,17,18) -71.4705 -DE/DX = 0.0 ! ! D68 D(2,16,17,19) 49.6237 -DE/DX = 0.0 ! ! D69 D(2,16,17,20) 169.0854 -DE/DX = 0.0 ! ! D70 D(21,16,17,18) 169.2001 -DE/DX = 0.0 ! ! D71 D(21,16,17,19) -69.7056 -DE/DX = 0.0 ! ! D72 D(21,16,17,20) 49.7561 -DE/DX = 0.0 ! ! D73 D(25,16,17,18) 51.5276 -DE/DX = 0.0 ! ! D74 D(25,16,17,19) 172.6219 -DE/DX = 0.0 ! ! D75 D(25,16,17,20) -67.9165 -DE/DX = 0.0 ! ! D76 D(2,16,21,22) 61.0029 -DE/DX = 0.0 ! ! D77 D(2,16,21,23) -179.3387 -DE/DX = 0.0 ! ! D78 D(2,16,21,24) -60.0297 -DE/DX = 0.0 ! ! D79 D(17,16,21,22) -179.26 -DE/DX = 0.0 ! ! D80 D(17,16,21,23) -59.6016 -DE/DX = 0.0 ! ! D81 D(17,16,21,24) 59.7075 -DE/DX = 0.0 ! ! D82 D(25,16,21,22) -61.6961 -DE/DX = 0.0 ! ! D83 D(25,16,21,23) 57.9624 -DE/DX = 0.0 ! ! D84 D(25,16,21,24) 177.2714 -DE/DX = 0.0 ! ! D85 D(2,16,25,26) 53.8888 -DE/DX = 0.0 ! ! D86 D(2,16,25,27) 173.3114 -DE/DX = 0.0 ! ! D87 D(2,16,25,28) -67.3804 -DE/DX = 0.0 ! ! D88 D(17,16,25,26) -68.0246 -DE/DX = 0.0 ! ! D89 D(17,16,25,27) 51.398 -DE/DX = 0.0 ! ! D90 D(17,16,25,28) 170.7062 -DE/DX = 0.0 ! ! D91 D(21,16,25,26) 175.1118 -DE/DX = 0.0 ! ! D92 D(21,16,25,27) -65.4656 -DE/DX = 0.0 ! ! D93 D(21,16,25,28) 53.8426 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048759 -0.070544 0.018690 2 6 0 0.005604 -0.011584 1.551535 3 6 0 1.476027 0.048230 1.986885 4 6 0 2.267774 -1.148218 1.459340 5 6 0 2.196860 -1.237218 -0.062059 6 6 0 0.750328 -1.255616 -0.528338 7 1 0 0.294250 -2.192149 -0.190727 8 1 0 0.730285 -1.257210 -1.620238 9 1 0 2.698042 -2.152166 -0.401050 10 8 0 2.811129 -0.108275 -0.677512 11 1 0 3.717031 -0.039566 -0.362947 12 1 0 1.868587 -2.077191 1.880368 13 1 0 3.314391 -1.084449 1.776053 14 1 0 1.562876 0.088716 3.074212 15 1 0 1.927238 0.962696 1.591489 16 6 0 -0.866668 1.113859 2.176882 17 6 0 -2.275948 1.088594 1.571828 18 1 0 -2.280268 1.436022 0.537659 19 1 0 -2.696912 0.079258 1.595770 20 1 0 -2.938831 1.743479 2.142177 21 6 0 -1.006308 0.875768 3.685842 22 1 0 -0.042541 0.891762 4.196302 23 1 0 -1.627523 1.654598 4.134685 24 1 0 -1.481641 -0.088513 3.884468 25 6 0 -0.259917 2.502528 1.949179 26 1 0 -0.060607 2.685864 0.891174 27 1 0 -0.954325 3.272154 2.295246 28 1 0 0.674241 2.628880 2.499310 29 1 0 -0.412351 -0.959879 1.923613 30 1 0 -1.079347 -0.160623 -0.326847 31 1 0 0.356983 0.854226 -0.402390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534941 0.000000 3 C 2.492563 1.534683 0.000000 4 C 2.933118 2.533347 1.528612 0.000000 5 C 2.531888 2.984538 2.523916 1.525649 0.000000 6 C 1.530417 2.535369 2.924551 2.503006 1.519937 7 H 2.159333 2.806003 3.340343 2.776204 2.132691 8 H 2.168219 3.483803 3.907895 3.443770 2.139898 9 H 3.471923 3.955237 3.469481 2.157335 1.096917 10 O 2.943652 3.584546 2.984293 2.437797 1.424999 11 H 3.785206 4.176208 3.248310 2.578796 1.958526 12 H 3.341960 2.800994 2.163992 1.095265 2.141575 13 H 3.927736 3.485616 2.169561 1.095346 2.156588 14 H 3.458171 2.180299 1.091541 2.152835 3.463559 15 H 2.728708 2.154877 1.093699 2.142285 2.765238 16 C 2.594143 1.555166 2.580676 3.931487 4.463813 17 C 2.952323 2.533039 3.915603 5.065708 5.299529 18 H 2.742024 2.889415 4.258635 5.311541 5.248861 19 H 3.085827 2.704404 4.191343 5.115996 5.332026 20 H 4.019003 3.478334 4.731697 5.994740 6.333920 21 C 3.906457 2.523218 3.119817 4.446733 5.363931 22 H 4.287017 2.795201 2.810537 4.121897 5.261285 23 H 4.733922 3.480795 4.101888 5.494232 6.371905 24 H 4.122828 2.767742 3.516720 4.589372 5.515974 25 C 3.223673 2.559176 3.006410 4.467338 4.905765 26 H 2.891220 2.777893 3.243291 4.521543 4.625514 27 H 4.144440 3.501073 4.049121 5.533566 5.985090 28 H 3.736722 2.883992 2.750490 4.229344 4.881157 29 H 2.133505 1.101086 2.141555 2.726553 3.290561 30 H 1.090698 2.174316 3.453536 3.920335 3.458714 31 H 1.094137 2.165852 2.758718 3.335707 2.806263 6 7 8 9 10 6 C 0.000000 7 H 1.095027 0.000000 8 H 1.092085 1.762878 0.000000 9 H 2.147928 2.413307 2.481821 0.000000 10 O 2.363375 3.303660 2.557088 2.065602 0.000000 11 H 3.210522 4.047061 3.461804 2.345819 0.961420 12 H 2.779812 2.604071 3.771252 2.428680 3.362703 13 H 3.451657 3.770474 4.271094 2.501936 2.688154 14 H 3.930118 4.179903 4.954048 4.288077 3.958836 15 H 3.286288 3.974417 4.083610 3.777131 2.660190 16 C 3.943007 4.228829 4.752931 5.479034 4.813250 17 C 4.366276 4.525019 4.972879 6.255826 5.689498 18 H 4.191154 4.508028 4.579677 6.208046 5.457455 19 H 4.263471 4.159075 4.886157 6.170257 5.961669 20 H 5.453083 5.602180 6.051637 7.308789 6.666460 21 C 5.038638 5.111883 5.976607 6.292319 5.880478 22 H 5.249961 5.373077 6.248798 6.157267 5.735641 23 H 5.988932 6.099169 6.867097 7.333134 6.779867 24 H 5.081011 4.917956 6.046508 6.331989 6.264179 25 C 4.613277 5.189055 5.277960 5.994937 4.811146 26 H 4.267070 5.009136 4.741364 5.717213 4.302889 27 H 5.601711 6.131689 6.219652 7.073404 5.868837 28 H 4.925622 5.533807 5.663525 5.946954 4.706433 29 H 2.729715 2.547196 3.735358 4.062038 4.228700 30 H 2.141803 2.456094 2.479946 4.270880 3.906599 31 H 2.149887 3.054364 2.465902 3.810375 2.650459 11 12 13 14 15 11 H 0.000000 12 H 3.549806 0.000000 13 H 2.414378 1.756920 0.000000 14 H 4.058437 2.491962 2.475751 0.000000 15 H 2.833321 3.054145 2.479730 1.759281 0.000000 16 C 5.365764 4.213353 4.740726 2.785463 2.858575 17 C 6.397804 5.224420 6.001310 4.241873 4.205118 18 H 6.241477 5.599868 6.259920 4.797821 4.363221 19 H 6.707410 5.057178 6.125560 4.509065 4.707785 20 H 7.331807 6.146327 6.872701 4.885928 4.958983 21 C 6.288120 4.499413 5.114507 2.755766 3.605490 22 H 5.982350 4.222634 4.586067 2.116915 3.266514 23 H 7.187708 5.588468 6.122748 3.708805 4.425257 24 H 6.713354 4.381242 5.332844 3.155472 4.240666 25 C 5.255881 5.050652 5.066760 3.227190 2.698643 26 H 4.824037 5.233257 5.137011 3.761187 2.722366 27 H 6.313085 6.062710 6.121396 4.132477 3.759292 28 H 4.956984 4.894553 4.613275 2.751838 2.273832 29 H 4.809067 2.540263 3.731742 2.514945 3.046355 30 H 4.798041 4.151548 4.957881 4.314014 3.739173 31 H 3.477117 4.011127 4.153353 3.758583 2.540280 16 17 18 19 20 16 C 0.000000 17 C 1.533884 0.000000 18 H 2.188402 1.090977 0.000000 19 H 2.181257 1.093866 1.770310 0.000000 20 H 2.165984 1.092513 1.761452 1.768253 0.000000 21 C 1.533996 2.475144 3.442080 2.803742 2.621158 22 H 2.192389 3.451770 4.323114 3.803764 3.651486 23 H 2.168937 2.703525 3.662300 3.173544 2.386947 24 H 2.177094 2.713818 3.763395 2.596761 2.918077 25 C 1.532448 2.491181 2.685450 3.454863 2.791054 26 H 2.184944 2.814658 2.571764 3.773719 3.276778 27 H 2.163315 2.652915 2.866814 3.704115 2.509690 28 H 2.184869 3.454898 3.741672 4.322225 3.737081 29 H 2.137975 2.791593 3.339209 2.531107 3.706618 30 H 2.817481 2.568534 2.176891 2.523988 3.630339 31 H 2.866597 3.299211 2.859592 3.730883 4.257697 21 22 23 24 25 21 C 0.000000 22 H 1.090721 0.000000 23 H 1.092678 1.760081 0.000000 24 H 1.093266 1.768951 1.767010 0.000000 25 C 2.493881 2.773334 2.713994 3.457086 0.000000 26 H 3.461353 3.760718 3.746878 4.321610 1.092113 27 H 2.771123 3.179880 2.540318 3.754700 1.092836 28 H 2.702869 2.532023 2.986937 3.735065 1.091449 29 H 2.613012 2.954733 3.633314 2.397418 3.465854 30 H 4.145011 4.758294 4.847762 4.231101 3.597795 31 H 4.309601 4.616167 5.016364 4.758828 2.937234 26 27 28 29 30 26 H 0.000000 27 H 1.764621 0.000000 28 H 1.768997 1.762859 0.000000 29 H 3.805403 4.282750 3.793586 0.000000 30 H 3.259431 4.321454 4.340917 2.479570 0.000000 31 H 2.280918 3.852681 3.416126 3.048465 1.760303 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 0.389832 1.259182 -0.004465 2 6 0 -0.398960 0.016802 -0.440746 3 6 0 0.394829 -1.233159 -0.037326 4 6 0 1.794499 -1.233015 -0.651802 5 6 0 2.579560 0.012349 -0.251362 6 6 0 1.799587 1.269449 -0.600001 7 1 0 1.736000 1.340749 -1.690852 8 1 0 2.355904 2.140523 -0.247309 9 1 0 3.541893 0.025902 -0.777630 10 8 0 2.811025 0.050699 1.154190 11 1 0 3.260973 -0.757749 1.415506 12 1 0 1.724425 -1.262746 -1.744418 13 1 0 2.346021 -2.129367 -0.348226 14 1 0 -0.129632 -2.144051 -0.331743 15 1 0 0.495423 -1.254697 1.051523 16 6 0 -1.873914 -0.006471 0.051710 17 6 0 -2.551672 1.337272 -0.244596 18 1 0 -2.177489 2.132262 0.402095 19 1 0 -2.392456 1.638033 -1.284181 20 1 0 -3.628488 1.256856 -0.078508 21 6 0 -2.649722 -1.092908 -0.703883 22 1 0 -2.236080 -2.087808 -0.534330 23 1 0 -3.691362 -1.110855 -0.374324 24 1 0 -2.641532 -0.898804 -1.779749 25 6 0 -1.971642 -0.284061 1.555634 26 1 0 -1.363016 0.414365 2.133983 27 1 0 -3.007553 -0.175633 1.886424 28 1 0 -1.651436 -1.298599 1.799439 29 1 0 -0.447840 0.038267 -1.540537 30 1 0 -0.122907 2.169931 -0.316326 31 1 0 0.466575 1.285177 1.086667 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9836847 0.6784820 0.6320935 ********************************************************************** 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 -- -19.61737 -10.58116 -10.54072 -10.53034 -10.52962 Alpha occ. eigenvalues -- -10.52419 -10.52298 -10.51934 -10.51621 -10.51587 Alpha occ. eigenvalues -- -10.51497 -1.14268 -0.94338 -0.89917 -0.83843 Alpha occ. eigenvalues -- -0.81722 -0.77242 -0.77180 -0.69990 -0.69341 Alpha occ. eigenvalues -- -0.64114 -0.60299 -0.57544 -0.55816 -0.52483 Alpha occ. eigenvalues -- -0.52136 -0.50292 -0.49774 -0.48833 -0.47494 Alpha occ. eigenvalues -- -0.45138 -0.44649 -0.43669 -0.42957 -0.42300 Alpha occ. eigenvalues -- -0.41917 -0.40909 -0.39952 -0.38904 -0.37852 Alpha occ. eigenvalues -- -0.36557 -0.35532 -0.34175 -0.33201 Alpha virt. eigenvalues -- 0.00721 0.01931 0.02248 0.02803 0.03727 Alpha virt. eigenvalues -- 0.04150 0.04635 0.04741 0.05401 0.06762 Alpha virt. eigenvalues -- 0.07017 0.07186 0.07852 0.08076 0.08323 Alpha virt. eigenvalues -- 0.09364 0.10277 0.10809 0.10976 0.11705 Alpha virt. eigenvalues -- 0.11990 0.12311 0.12959 0.14361 0.15069 Alpha virt. eigenvalues -- 0.15253 0.16017 0.16096 0.16240 0.17477 Alpha virt. eigenvalues -- 0.17912 0.18416 0.18671 0.19325 0.19481 Alpha virt. eigenvalues -- 0.20491 0.20948 0.21625 0.21690 0.22191 Alpha virt. eigenvalues -- 0.22849 0.23224 0.23871 0.24054 0.24341 Alpha virt. eigenvalues -- 0.25168 0.25762 0.26130 0.26677 0.27006 Alpha virt. eigenvalues -- 0.27335 0.27742 0.28218 0.28666 0.29113 Alpha virt. eigenvalues -- 0.29451 0.30130 0.30556 0.31005 0.31617 Alpha virt. eigenvalues -- 0.32559 0.33132 0.33450 0.34138 0.34511 Alpha virt. eigenvalues -- 0.35206 0.35541 0.36224 0.37447 0.37881 Alpha virt. eigenvalues -- 0.38513 0.38897 0.39879 0.42131 0.44553 Alpha virt. eigenvalues -- 0.44704 0.46748 0.46943 0.48220 0.49278 Alpha virt. eigenvalues -- 0.49656 0.51363 0.53290 0.53829 0.54421 Alpha virt. eigenvalues -- 0.55181 0.55765 0.56471 0.57386 0.58135 Alpha virt. eigenvalues -- 0.59239 0.60078 0.60603 0.62255 0.62817 Alpha virt. eigenvalues -- 0.63370 0.65311 0.65395 0.66388 0.67191 Alpha virt. eigenvalues -- 0.67538 0.68992 0.69091 0.69737 0.69952 Alpha virt. eigenvalues -- 0.70592 0.71023 0.71181 0.71449 0.72534 Alpha virt. eigenvalues -- 0.72969 0.73735 0.75025 0.75176 0.77255 Alpha virt. eigenvalues -- 0.77651 0.78801 0.79355 0.79551 0.81010 Alpha virt. eigenvalues -- 0.81140 0.81405 0.82324 0.83001 0.84364 Alpha virt. eigenvalues -- 0.85259 0.86651 0.88713 0.90131 0.91616 Alpha virt. eigenvalues -- 0.92418 0.92846 0.94598 0.95203 0.97244 Alpha virt. eigenvalues -- 0.98434 1.01057 1.02380 1.03623 1.05709 Alpha virt. eigenvalues -- 1.06760 1.08873 1.10672 1.10945 1.12484 Alpha virt. eigenvalues -- 1.12894 1.14403 1.15950 1.18070 1.18960 Alpha virt. eigenvalues -- 1.20152 1.22137 1.23351 1.23634 1.24864 Alpha virt. eigenvalues -- 1.25580 1.26456 1.28516 1.28913 1.30002 Alpha virt. eigenvalues -- 1.30633 1.31421 1.32390 1.33516 1.34723 Alpha virt. eigenvalues -- 1.36908 1.37495 1.38153 1.39886 1.40870 Alpha virt. eigenvalues -- 1.42551 1.43291 1.43779 1.44845 1.45469 Alpha virt. eigenvalues -- 1.46699 1.46826 1.48207 1.49065 1.50699 Alpha virt. eigenvalues -- 1.51965 1.54872 1.55818 1.57033 1.57697 Alpha virt. eigenvalues -- 1.58056 1.59659 1.62668 1.64034 1.66130 Alpha virt. eigenvalues -- 1.68869 1.71201 1.74609 1.78902 1.81748 Alpha virt. eigenvalues -- 1.83942 1.84224 1.86079 1.87618 1.88352 Alpha virt. eigenvalues -- 1.88886 1.90872 1.91738 1.93665 1.94650 Alpha virt. eigenvalues -- 1.95283 1.97219 2.00394 2.03251 2.03488 Alpha virt. eigenvalues -- 2.05925 2.08889 2.10899 2.11807 2.13500 Alpha virt. eigenvalues -- 2.16092 2.18310 2.19506 2.20890 2.25922 Alpha virt. eigenvalues -- 2.26762 2.27291 2.28693 2.29654 2.29955 Alpha virt. eigenvalues -- 2.30973 2.32130 2.33938 2.35852 2.36616 Alpha virt. eigenvalues -- 2.36809 2.37985 2.39282 2.40319 2.40875 Alpha virt. eigenvalues -- 2.42190 2.43200 2.43737 2.44791 2.45761 Alpha virt. eigenvalues -- 2.46304 2.46683 2.48964 2.51939 2.52747 Alpha virt. eigenvalues -- 2.53394 2.54275 2.54832 2.57921 2.62646 Alpha virt. eigenvalues -- 2.64897 2.67299 2.68715 2.70302 2.72365 Alpha virt. eigenvalues -- 2.75501 2.77182 2.79829 2.81723 2.82511 Alpha virt. eigenvalues -- 2.83993 2.86532 2.87780 2.88561 2.91852 Alpha virt. eigenvalues -- 2.94681 2.95255 2.96093 2.98343 3.00768 Alpha virt. eigenvalues -- 3.01243 3.02227 3.04037 3.07182 3.09223 Alpha virt. eigenvalues -- 3.10518 3.12328 3.19868 3.22112 3.24388 Alpha virt. eigenvalues -- 3.29163 3.31148 3.31507 3.33311 3.35194 Alpha virt. eigenvalues -- 3.37310 3.38172 3.38933 3.40500 3.41441 Alpha virt. eigenvalues -- 3.42354 3.43219 3.45244 3.48257 3.50885 Alpha virt. eigenvalues -- 3.52111 3.53932 3.54071 3.56957 3.57716 Alpha virt. eigenvalues -- 3.59148 3.60734 3.61042 3.62810 3.64040 Alpha virt. eigenvalues -- 3.65391 3.66164 3.66820 3.67089 3.68354 Alpha virt. eigenvalues -- 3.69862 3.70875 3.72756 3.73203 3.76312 Alpha virt. eigenvalues -- 3.77317 3.77791 3.78191 3.80394 3.81277 Alpha virt. eigenvalues -- 3.82338 3.83774 3.85531 3.88523 3.89858 Alpha virt. eigenvalues -- 3.92805 3.96760 3.97940 3.98775 4.01832 Alpha virt. eigenvalues -- 4.04812 4.07442 4.10903 4.17507 4.22934 Alpha virt. eigenvalues -- 4.24870 4.25429 4.26191 4.26928 4.28917 Alpha virt. eigenvalues -- 4.30429 4.31051 4.36955 4.39841 4.40481 Alpha virt. eigenvalues -- 4.44258 4.45301 4.49332 4.54745 4.55850 Alpha virt. eigenvalues -- 4.57892 4.59315 4.64172 4.65575 5.27781 Alpha virt. eigenvalues -- 5.57941 5.93900 6.92974 7.03656 7.08602 Alpha virt. eigenvalues -- 7.20260 7.35746 23.87689 23.96701 24.04169 Alpha virt. eigenvalues -- 24.09475 24.10003 24.10647 24.16823 24.17758 Alpha virt. eigenvalues -- 24.18797 24.23783 50.13841 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.750009 -0.403916 -0.003073 -0.034000 0.108134 0.064028 2 C -0.403916 8.179782 -1.159618 -0.065747 -0.106207 0.205623 3 C -0.003073 -1.159618 6.830611 -0.286674 0.144587 -0.260792 4 C -0.034000 -0.065747 -0.286674 6.439703 -0.175664 0.108842 5 C 0.108134 -0.106207 0.144587 -0.175664 5.262424 0.068854 6 C 0.064028 0.205623 -0.260792 0.108842 0.068854 5.777456 7 H -0.083053 0.035640 0.003161 -0.010116 -0.053612 0.454459 8 H -0.063411 0.013988 -0.002492 0.013352 -0.028767 0.430215 9 H 0.011043 -0.037843 0.050568 -0.006055 0.395765 -0.050518 10 O -0.005961 -0.140981 0.141875 -0.041883 0.220728 -0.112525 11 H 0.008291 -0.008878 -0.024700 0.011398 0.037963 -0.011544 12 H 0.012112 0.014287 -0.115081 0.526871 -0.081527 0.006403 13 H -0.004444 0.027109 -0.069823 0.390162 0.004817 0.013867 14 H 0.026060 -0.021851 0.369966 -0.048869 0.028585 -0.007210 15 H -0.047729 0.026480 0.445999 -0.014275 -0.026970 0.012707 16 C 0.426076 -1.231484 0.451468 -0.234970 0.166740 -0.174963 17 C -0.023001 -0.000812 -0.057592 -0.021072 0.010334 -0.002224 18 H 0.023251 -0.087484 0.000539 -0.002310 0.000290 0.007355 19 H -0.025783 0.055239 -0.001637 -0.000283 -0.001485 -0.005558 20 H 0.005314 0.027846 0.003500 0.000420 0.000043 0.001509 21 C -0.181832 0.216276 -0.025175 0.042150 -0.008224 -0.010277 22 H 0.003811 -0.037843 -0.001988 0.007641 0.001461 -0.002172 23 H 0.002376 0.042011 0.002909 0.000837 -0.000276 0.000818 24 H 0.000106 -0.042577 0.006344 -0.003539 -0.000226 0.000041 25 C -0.072748 0.137798 -0.102323 -0.031764 -0.027047 0.035907 26 H -0.023758 0.065256 -0.021668 -0.000727 0.000024 0.001087 27 H 0.003726 0.029371 0.007947 0.001648 -0.000658 0.000998 28 H 0.013377 -0.088730 0.018206 0.002582 0.003109 -0.001786 29 H -0.111242 0.523249 -0.048732 0.004300 0.003801 -0.004252 30 H 0.426500 -0.079394 0.033955 -0.010276 0.019464 -0.030991 31 H 0.379447 0.097727 -0.047854 0.007151 -0.000189 -0.043082 7 8 9 10 11 12 1 C -0.083053 -0.063411 0.011043 -0.005961 0.008291 0.012112 2 C 0.035640 0.013988 -0.037843 -0.140981 -0.008878 0.014287 3 C 0.003161 -0.002492 0.050568 0.141875 -0.024700 -0.115081 4 C -0.010116 0.013352 -0.006055 -0.041883 0.011398 0.526871 5 C -0.053612 -0.028767 0.395765 0.220728 0.037963 -0.081527 6 C 0.454459 0.430215 -0.050518 -0.112525 -0.011544 0.006403 7 H 0.521691 -0.026340 -0.005195 0.007245 -0.000404 -0.003449 8 H -0.026340 0.514529 -0.006217 -0.004346 0.000002 -0.000083 9 H -0.005195 -0.006217 0.583618 -0.043830 -0.006744 -0.005656 10 O 0.007245 -0.004346 -0.043830 8.096127 0.265718 0.005668 11 H -0.000404 0.000002 -0.006744 0.265718 0.463769 0.000095 12 H -0.003449 -0.000083 -0.005656 0.005668 0.000095 0.508741 13 H -0.000112 -0.000361 -0.009646 -0.012913 0.001505 -0.028105 14 H -0.000028 0.000124 -0.000272 -0.000853 -0.000357 -0.006220 15 H -0.000504 -0.000068 -0.000208 -0.004031 0.001129 0.005733 16 C -0.001213 -0.000443 0.001288 0.020215 0.001428 -0.007522 17 C 0.000086 0.000163 0.000070 0.001295 -0.000499 0.001064 18 H -0.000012 0.000026 0.000001 0.000023 0.000000 0.000001 19 H 0.000020 0.000023 0.000001 0.000004 0.000000 0.000000 20 H -0.000006 -0.000001 0.000000 -0.000001 0.000000 0.000000 21 C 0.001584 -0.000297 0.000099 0.001265 0.000601 -0.000820 22 H 0.000000 0.000000 -0.000001 -0.000008 -0.000003 0.000007 23 H 0.000000 0.000000 0.000000 -0.000001 0.000000 -0.000006 24 H 0.000010 0.000001 0.000000 0.000004 0.000000 0.000000 25 C 0.000200 0.000320 -0.000169 -0.006484 -0.001510 -0.000202 26 H -0.000016 0.000018 0.000003 0.000232 0.000005 0.000000 27 H 0.000000 -0.000002 0.000000 0.000002 0.000001 0.000002 28 H 0.000006 -0.000003 0.000000 -0.000061 -0.000004 -0.000016 29 H -0.000828 0.000028 -0.000222 -0.000435 0.000084 -0.000632 30 H -0.007743 -0.004946 -0.000128 -0.000023 0.000083 -0.000057 31 H 0.005421 -0.004451 -0.000220 -0.001776 -0.000201 -0.000495 13 14 15 16 17 18 1 C -0.004444 0.026060 -0.047729 0.426076 -0.023001 0.023251 2 C 0.027109 -0.021851 0.026480 -1.231484 -0.000812 -0.087484 3 C -0.069823 0.369966 0.445999 0.451468 -0.057592 0.000539 4 C 0.390162 -0.048869 -0.014275 -0.234970 -0.021072 -0.002310 5 C 0.004817 0.028585 -0.026970 0.166740 0.010334 0.000290 6 C 0.013867 -0.007210 0.012707 -0.174963 -0.002224 0.007355 7 H -0.000112 -0.000028 -0.000504 -0.001213 0.000086 -0.000012 8 H -0.000361 0.000124 -0.000068 -0.000443 0.000163 0.000026 9 H -0.009646 -0.000272 -0.000208 0.001288 0.000070 0.000001 10 O -0.012913 -0.000853 -0.004031 0.020215 0.001295 0.000023 11 H 0.001505 -0.000357 0.001129 0.001428 -0.000499 0.000000 12 H -0.028105 -0.006220 0.005733 -0.007522 0.001064 0.000001 13 H 0.542100 -0.005518 -0.005368 -0.002356 -0.000534 0.000000 14 H -0.005518 0.551895 -0.036026 0.052006 0.001043 0.000044 15 H -0.005368 -0.036026 0.502645 -0.046151 0.003159 0.000007 16 C -0.002356 0.052006 -0.046151 6.159795 0.022340 0.061381 17 C -0.000534 0.001043 0.003159 0.022340 5.885330 0.361045 18 H 0.000000 0.000044 0.000007 0.061381 0.361045 0.518657 19 H 0.000001 0.000019 0.000006 -0.060462 0.409278 -0.027091 20 H 0.000000 -0.000037 -0.000009 -0.029781 0.424083 -0.026682 21 C -0.000446 -0.035164 0.008486 -0.079678 -0.183728 0.022708 22 H 0.000024 0.000491 -0.000079 0.019699 0.034510 -0.000394 23 H -0.000001 -0.000002 -0.000082 -0.036123 -0.037551 -0.000006 24 H 0.000006 0.000155 0.000037 0.024028 -0.013595 0.000044 25 C 0.002183 -0.002687 0.002171 0.143323 -0.199434 -0.006133 26 H -0.000006 0.000069 -0.000725 -0.029093 -0.008891 0.000700 27 H -0.000003 -0.000220 0.000355 -0.036803 -0.026697 -0.000213 28 H 0.000030 -0.001288 -0.003337 0.052569 0.024510 0.000216 29 H -0.000146 -0.006985 0.005021 -0.029248 -0.013998 -0.000278 30 H 0.000130 -0.000377 -0.000023 -0.005096 -0.009041 -0.004070 31 H -0.000028 -0.000234 -0.001460 -0.013230 0.001439 -0.001495 19 20 21 22 23 24 1 C -0.025783 0.005314 -0.181832 0.003811 0.002376 0.000106 2 C 0.055239 0.027846 0.216276 -0.037843 0.042011 -0.042577 3 C -0.001637 0.003500 -0.025175 -0.001988 0.002909 0.006344 4 C -0.000283 0.000420 0.042150 0.007641 0.000837 -0.003539 5 C -0.001485 0.000043 -0.008224 0.001461 -0.000276 -0.000226 6 C -0.005558 0.001509 -0.010277 -0.002172 0.000818 0.000041 7 H 0.000020 -0.000006 0.001584 0.000000 0.000000 0.000010 8 H 0.000023 -0.000001 -0.000297 0.000000 0.000000 0.000001 9 H 0.000001 0.000000 0.000099 -0.000001 0.000000 0.000000 10 O 0.000004 -0.000001 0.001265 -0.000008 -0.000001 0.000004 11 H 0.000000 0.000000 0.000601 -0.000003 0.000000 0.000000 12 H 0.000000 0.000000 -0.000820 0.000007 -0.000006 0.000000 13 H 0.000001 0.000000 -0.000446 0.000024 -0.000001 0.000006 14 H 0.000019 -0.000037 -0.035164 0.000491 -0.000002 0.000155 15 H 0.000006 -0.000009 0.008486 -0.000079 -0.000082 0.000037 16 C -0.060462 -0.029781 -0.079678 0.019699 -0.036123 0.024028 17 C 0.409278 0.424083 -0.183728 0.034510 -0.037551 -0.013595 18 H -0.027091 -0.026682 0.022708 -0.000394 -0.000006 0.000044 19 H 0.503878 -0.025018 -0.019543 -0.000078 0.000021 0.001198 20 H -0.025018 0.510526 -0.024471 0.000151 0.001492 -0.000146 21 C -0.019543 -0.024471 5.923034 0.385105 0.426159 0.367986 22 H -0.000078 0.000151 0.385105 0.525605 -0.026649 -0.026320 23 H 0.000021 0.001492 0.426159 -0.026649 0.509021 -0.025777 24 H 0.001198 -0.000146 0.367986 -0.026320 -0.025777 0.512295 25 C 0.031969 -0.030320 -0.282018 -0.033444 -0.020149 0.039659 26 H -0.000294 0.000172 0.034533 0.000052 -0.000027 -0.000376 27 H 0.000072 0.001229 -0.032681 0.000166 0.001251 -0.000071 28 H -0.000370 -0.000014 -0.003301 0.001049 0.000036 -0.000010 29 H 0.000496 -0.000255 -0.001057 -0.000627 -0.000070 0.002918 30 H -0.000234 0.000863 0.000120 0.000033 -0.000034 0.000099 31 H 0.000098 -0.000184 0.002628 -0.000007 -0.000009 0.000045 25 26 27 28 29 30 1 C -0.072748 -0.023758 0.003726 0.013377 -0.111242 0.426500 2 C 0.137798 0.065256 0.029371 -0.088730 0.523249 -0.079394 3 C -0.102323 -0.021668 0.007947 0.018206 -0.048732 0.033955 4 C -0.031764 -0.000727 0.001648 0.002582 0.004300 -0.010276 5 C -0.027047 0.000024 -0.000658 0.003109 0.003801 0.019464 6 C 0.035907 0.001087 0.000998 -0.001786 -0.004252 -0.030991 7 H 0.000200 -0.000016 0.000000 0.000006 -0.000828 -0.007743 8 H 0.000320 0.000018 -0.000002 -0.000003 0.000028 -0.004946 9 H -0.000169 0.000003 0.000000 0.000000 -0.000222 -0.000128 10 O -0.006484 0.000232 0.000002 -0.000061 -0.000435 -0.000023 11 H -0.001510 0.000005 0.000001 -0.000004 0.000084 0.000083 12 H -0.000202 0.000000 0.000002 -0.000016 -0.000632 -0.000057 13 H 0.002183 -0.000006 -0.000003 0.000030 -0.000146 0.000130 14 H -0.002687 0.000069 -0.000220 -0.001288 -0.006985 -0.000377 15 H 0.002171 -0.000725 0.000355 -0.003337 0.005021 -0.000023 16 C 0.143323 -0.029093 -0.036803 0.052569 -0.029248 -0.005096 17 C -0.199434 -0.008891 -0.026697 0.024510 -0.013998 -0.009041 18 H -0.006133 0.000700 -0.000213 0.000216 -0.000278 -0.004070 19 H 0.031969 -0.000294 0.000072 -0.000370 0.000496 -0.000234 20 H -0.030320 0.000172 0.001229 -0.000014 -0.000255 0.000863 21 C -0.282018 0.034533 -0.032681 -0.003301 -0.001057 0.000120 22 H -0.033444 0.000052 0.000166 0.001049 -0.000627 0.000033 23 H -0.020149 -0.000027 0.001251 0.000036 -0.000070 -0.000034 24 H 0.039659 -0.000376 -0.000071 -0.000010 0.002918 0.000099 25 C 5.784625 0.370554 0.434001 0.358789 0.007104 0.007317 26 H 0.370554 0.500688 -0.025275 -0.025565 -0.000450 -0.000476 27 H 0.434001 -0.025275 0.506743 -0.025988 -0.000138 -0.000052 28 H 0.358789 -0.025565 -0.025988 0.518464 -0.000177 0.000034 29 H 0.007104 -0.000450 -0.000138 -0.000177 0.529287 -0.004312 30 H 0.007317 -0.000476 -0.000052 0.000034 -0.004312 0.555276 31 H -0.010484 -0.002522 -0.000118 0.000078 0.004265 -0.033512 31 1 C 0.379447 2 C 0.097727 3 C -0.047854 4 C 0.007151 5 C -0.000189 6 C -0.043082 7 H 0.005421 8 H -0.004451 9 H -0.000220 10 O -0.001776 11 H -0.000201 12 H -0.000495 13 H -0.000028 14 H -0.000234 15 H -0.001460 16 C -0.013230 17 C 0.001439 18 H -0.001495 19 H 0.000098 20 H -0.000184 21 C 0.002628 22 H -0.000007 23 H -0.000009 24 H 0.000045 25 C -0.010484 26 H -0.002522 27 H -0.000118 28 H 0.000078 29 H 0.004265 30 H -0.033512 31 H 0.485093 Mulliken charges: 1 1 C -0.179710 2 C -0.184316 3 C -0.282411 4 C -0.568833 5 C 0.033726 6 C -0.472275 7 H 0.163108 8 H 0.169440 9 H 0.130468 10 O -0.384288 11 H 0.262774 12 H 0.168888 13 H 0.157875 14 H 0.143740 15 H 0.173110 16 C 0.416260 17 C -0.581081 18 H 0.159881 19 H 0.165514 20 H 0.159775 21 C -0.544023 22 H 0.149806 23 H 0.159836 24 H 0.157659 25 C -0.529005 26 H 0.166477 27 H 0.161404 28 H 0.157596 29 H 0.143533 30 H 0.146910 31 H 0.178160 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.145360 2 C -0.040783 3 C 0.034439 4 C -0.242069 5 C 0.164194 6 C -0.139726 10 O -0.121515 16 C 0.416260 17 C -0.095911 21 C -0.076721 25 C -0.043528 Electronic spatial extent (au): = 2080.6591 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3478 Y= -1.1246 Z= -0.8923 Tot= 1.4771 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.9480 YY= -71.5266 ZZ= -73.3066 XY= -4.3568 XZ= -1.7239 YZ= -2.1688 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9790 YY= 0.4005 ZZ= -1.3795 XY= -4.3568 XZ= -1.7239 YZ= -2.1688 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.9282 YYY= -1.2106 ZZZ= 1.4325 XYY= 11.0029 XXY= -15.1239 XXZ= 1.8038 XZZ= 5.6565 YZZ= -2.2403 YYZ= 4.1360 XYZ= -7.2889 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1832.8652 YYYY= -567.9699 ZZZZ= -391.3182 XXXY= -54.1824 XXXZ= 8.7272 YYYX= -0.8629 YYYZ= -2.1329 ZZZX= 19.4699 ZZZY= -5.9361 XXYY= -408.5915 XXZZ= -383.7885 YYZZ= -160.7439 XXYZ= -26.5724 YYXZ= 9.8145 ZZXY= -13.8409 N-N= 7.002397448631D+02 E-N=-2.488438428779D+03 KE= 4.662672550479D+02 1\1\GINC-COMPUTE-0-3\FOpt\RM062X\6-311+G(2d,p)\C10H20O1\ZDANOVSKAIA\27 -May-2017\0\\#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\4. cis -4-tBu-cyclohexanol\\0,1\C,-0.0487593789,-0.0705437365,0.0186904041\C, 0.0056041205,-0.0115844816,1.551534521\C,1.4760272302,0.0482300986,1.9 868849479\C,2.2677737354,-1.1482181945,1.4593402835\C,2.1968599171,-1. 2372183476,-0.0620592686\C,0.7503283169,-1.2556155986,-0.5283376295\H, 0.2942500863,-2.1921492481,-0.190726765\H,0.7302846949,-1.257210361,-1 .6202378379\H,2.6980418757,-2.1521663688,-0.4010497309\O,2.8111293177, -0.1082752525,-0.6775123439\H,3.7170305432,-0.0395662215,-0.3629474461 \H,1.8685870713,-2.0771907251,1.8803684543\H,3.3143913702,-1.084449266 ,1.7760531454\H,1.5628756948,0.0887163168,3.0742124221\H,1.9272383119, 0.9626958608,1.5914893468\C,-0.866668397,1.1138590678,2.1768824278\C,- 2.2759483813,1.0885943221,1.5718282845\H,-2.2802675239,1.4360218849,0. 5376591486\H,-2.6969116272,0.0792579709,1.5957696484\H,-2.9388312826,1 .7434788611,2.142176971\C,-1.006307613,0.8757679731,3.6858417586\H,-0. 0425407823,0.8917615938,4.1963024913\H,-1.6275233055,1.6545983516,4.13 46847198\H,-1.4816410622,-0.0885125732,3.8844680385\C,-0.2599169915,2. 5025275467,1.949179129\H,-0.0606066261,2.6858638244,0.8911742051\H,-0. 9543246058,3.2721543872,2.2952464399\H,0.6742413727,2.6288799501,2.499 310359\H,-0.412350983,-0.9598785566,1.9236130567\H,-1.0793469574,-0.16 06225705,-0.3268472536\H,0.3569829167,0.8542260059,-0.4023901195\\Vers ion=EM64L-G09RevD.01\State=1-A\HF=-468.2664838\RMSD=6.681e-09\RMSF=3.9 61e-06\Dipole=0.2515649,-0.3469208,0.3925115\Quadrupole=3.2600511,0.40 85899,-3.668641,-1.0259903,1.3907372,0.6755516\PG=C01 [X(C10H20O1)]\\@ THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986 Job cpu time: 0 days 7 hours 28 minutes 56.6 seconds. File lengths (MBytes): RWF= 105 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 09 at Sat May 27 13:21:43 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/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=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/124646/Gau-30612.chk" ------------------------- 4. cis-4-tBu-cyclohexanol ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0487593789,-0.0705437365,0.0186904041 C,0,0.0056041205,-0.0115844816,1.551534521 C,0,1.4760272302,0.0482300986,1.9868849479 C,0,2.2677737354,-1.1482181945,1.4593402835 C,0,2.1968599171,-1.2372183476,-0.0620592686 C,0,0.7503283169,-1.2556155986,-0.5283376295 H,0,0.2942500863,-2.1921492481,-0.190726765 H,0,0.7302846949,-1.257210361,-1.6202378379 H,0,2.6980418757,-2.1521663688,-0.4010497309 O,0,2.8111293177,-0.1082752525,-0.6775123439 H,0,3.7170305432,-0.0395662215,-0.3629474461 H,0,1.8685870713,-2.0771907251,1.8803684543 H,0,3.3143913702,-1.084449266,1.7760531454 H,0,1.5628756948,0.0887163168,3.0742124221 H,0,1.9272383119,0.9626958608,1.5914893468 C,0,-0.866668397,1.1138590678,2.1768824278 C,0,-2.2759483813,1.0885943221,1.5718282845 H,0,-2.2802675239,1.4360218849,0.5376591486 H,0,-2.6969116272,0.0792579709,1.5957696484 H,0,-2.9388312826,1.7434788611,2.142176971 C,0,-1.006307613,0.8757679731,3.6858417586 H,0,-0.0425407823,0.8917615938,4.1963024913 H,0,-1.6275233055,1.6545983516,4.1346847198 H,0,-1.4816410622,-0.0885125732,3.8844680385 C,0,-0.2599169915,2.5025275467,1.949179129 H,0,-0.0606066261,2.6858638244,0.8911742051 H,0,-0.9543246058,3.2721543872,2.2952464399 H,0,0.6742413727,2.6288799501,2.499310359 H,0,-0.412350983,-0.9598785566,1.9236130567 H,0,-1.0793469574,-0.1606225705,-0.3268472536 H,0,0.3569829167,0.8542260059,-0.4023901195 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5349 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5304 calculate D2E/DX2 analytically ! ! R3 R(1,30) 1.0907 calculate D2E/DX2 analytically ! ! R4 R(1,31) 1.0941 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5347 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5552 calculate D2E/DX2 analytically ! ! R7 R(2,29) 1.1011 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5286 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0915 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.0937 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5256 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.0953 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.0953 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5199 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.0969 calculate D2E/DX2 analytically ! ! R16 R(5,10) 1.425 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.095 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0921 calculate D2E/DX2 analytically ! ! R19 R(10,11) 0.9614 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.5339 calculate D2E/DX2 analytically ! ! R21 R(16,21) 1.534 calculate D2E/DX2 analytically ! ! R22 R(16,25) 1.5324 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.091 calculate D2E/DX2 analytically ! ! R24 R(17,19) 1.0939 calculate D2E/DX2 analytically ! ! R25 R(17,20) 1.0925 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0907 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0927 calculate D2E/DX2 analytically ! ! R28 R(21,24) 1.0933 calculate D2E/DX2 analytically ! ! R29 R(25,26) 1.0921 calculate D2E/DX2 analytically ! ! R30 R(25,27) 1.0928 calculate D2E/DX2 analytically ! ! R31 R(25,28) 1.0914 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.6047 calculate D2E/DX2 analytically ! ! A2 A(2,1,30) 110.6715 calculate D2E/DX2 analytically ! ! A3 A(2,1,31) 109.7993 calculate D2E/DX2 analytically ! ! A4 A(6,1,30) 108.4316 calculate D2E/DX2 analytically ! ! A5 A(6,1,31) 108.8623 calculate D2E/DX2 analytically ! ! A6 A(30,1,31) 107.3542 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.5854 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 114.173 calculate D2E/DX2 analytically ! ! A9 A(1,2,29) 106.9138 calculate D2E/DX2 analytically ! ! A10 A(3,2,16) 113.2739 calculate D2E/DX2 analytically ! ! A11 A(3,2,29) 107.5416 calculate D2E/DX2 analytically ! ! A12 A(16,2,29) 105.9307 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.5836 calculate D2E/DX2 analytically ! ! A14 A(2,3,14) 111.1161 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 108.9846 calculate D2E/DX2 analytically ! ! A16 A(4,3,14) 109.366 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 108.4203 calculate D2E/DX2 analytically ! ! A18 A(14,3,15) 107.2348 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 111.4529 calculate D2E/DX2 analytically ! ! A20 A(3,4,12) 110.0248 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 110.4601 calculate D2E/DX2 analytically ! ! A22 A(5,4,12) 108.4766 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 109.6424 calculate D2E/DX2 analytically ! ! A24 A(12,4,13) 106.6474 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 110.5401 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 109.609 calculate D2E/DX2 analytically ! ! A27 A(4,5,10) 111.3732 calculate D2E/DX2 analytically ! ! A28 A(6,5,9) 109.2647 calculate D2E/DX2 analytically ! ! A29 A(6,5,10) 106.6989 calculate D2E/DX2 analytically ! ! A30 A(9,5,10) 109.2923 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 112.2034 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 109.5479 calculate D2E/DX2 analytically ! ! A33 A(1,6,8) 110.4215 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 108.1891 calculate D2E/DX2 analytically ! ! A35 A(5,6,8) 108.9176 calculate D2E/DX2 analytically ! ! A36 A(7,6,8) 107.4196 calculate D2E/DX2 analytically ! ! A37 A(5,10,11) 108.7525 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 110.1689 calculate D2E/DX2 analytically ! ! A39 A(2,16,21) 109.5289 calculate D2E/DX2 analytically ! ! A40 A(2,16,25) 111.9599 calculate D2E/DX2 analytically ! ! A41 A(17,16,21) 107.5675 calculate D2E/DX2 analytically ! ! A42 A(17,16,25) 108.6682 calculate D2E/DX2 analytically ! ! A43 A(21,16,25) 108.8355 calculate D2E/DX2 analytically ! ! A44 A(16,17,18) 111.8582 calculate D2E/DX2 analytically ! ! A45 A(16,17,19) 111.1089 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 109.9781 calculate D2E/DX2 analytically ! ! A47 A(18,17,19) 108.2444 calculate D2E/DX2 analytically ! ! A48 A(18,17,20) 107.5522 calculate D2E/DX2 analytically ! ! A49 A(19,17,20) 107.9496 calculate D2E/DX2 analytically ! ! A50 A(16,21,22) 112.1885 calculate D2E/DX2 analytically ! ! A51 A(16,21,23) 110.1935 calculate D2E/DX2 analytically ! ! A52 A(16,21,24) 110.8052 calculate D2E/DX2 analytically ! ! A53 A(22,21,23) 107.437 calculate D2E/DX2 analytically ! ! A54 A(22,21,24) 108.1848 calculate D2E/DX2 analytically ! ! A55 A(23,21,24) 107.8703 calculate D2E/DX2 analytically ! ! A56 A(16,25,26) 111.6125 calculate D2E/DX2 analytically ! ! A57 A(16,25,27) 109.8485 calculate D2E/DX2 analytically ! ! A58 A(16,25,28) 111.647 calculate D2E/DX2 analytically ! ! A59 A(26,25,27) 107.7292 calculate D2E/DX2 analytically ! ! A60 A(26,25,28) 108.2197 calculate D2E/DX2 analytically ! ! A61 A(27,25,28) 107.6202 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 56.5272 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,16) -176.0376 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,29) -59.2331 calculate D2E/DX2 analytically ! ! D4 D(30,1,2,3) 177.3832 calculate D2E/DX2 analytically ! ! D5 D(30,1,2,16) -55.1817 calculate D2E/DX2 analytically ! ! D6 D(30,1,2,29) 61.6228 calculate D2E/DX2 analytically ! ! D7 D(31,1,2,3) -64.2794 calculate D2E/DX2 analytically ! ! D8 D(31,1,2,16) 63.1558 calculate D2E/DX2 analytically ! ! D9 D(31,1,2,29) 179.9603 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -56.1353 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 64.0433 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -177.8457 calculate D2E/DX2 analytically ! ! D13 D(30,1,6,5) -178.2892 calculate D2E/DX2 analytically ! ! D14 D(30,1,6,7) -58.1106 calculate D2E/DX2 analytically ! ! D15 D(30,1,6,8) 60.0004 calculate D2E/DX2 analytically ! ! D16 D(31,1,6,5) 65.2166 calculate D2E/DX2 analytically ! ! D17 D(31,1,6,7) -174.6047 calculate D2E/DX2 analytically ! ! D18 D(31,1,6,8) -56.4938 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -57.4972 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,14) -179.8445 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,15) 62.2026 calculate D2E/DX2 analytically ! ! D22 D(16,2,3,4) 174.5563 calculate D2E/DX2 analytically ! ! D23 D(16,2,3,14) 52.2089 calculate D2E/DX2 analytically ! ! D24 D(16,2,3,15) -65.744 calculate D2E/DX2 analytically ! ! D25 D(29,2,3,4) 57.8561 calculate D2E/DX2 analytically ! ! D26 D(29,2,3,14) -64.4913 calculate D2E/DX2 analytically ! ! D27 D(29,2,3,15) 177.5558 calculate D2E/DX2 analytically ! ! D28 D(1,2,16,17) 48.4255 calculate D2E/DX2 analytically ! ! D29 D(1,2,16,21) 166.5542 calculate D2E/DX2 analytically ! ! D30 D(1,2,16,25) -72.6239 calculate D2E/DX2 analytically ! ! D31 D(3,2,16,17) 173.4106 calculate D2E/DX2 analytically ! ! D32 D(3,2,16,21) -68.4608 calculate D2E/DX2 analytically ! ! D33 D(3,2,16,25) 52.3611 calculate D2E/DX2 analytically ! ! D34 D(29,2,16,17) -68.9455 calculate D2E/DX2 analytically ! ! D35 D(29,2,16,21) 49.1832 calculate D2E/DX2 analytically ! ! D36 D(29,2,16,25) 170.0051 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,5) 57.5611 calculate D2E/DX2 analytically ! ! D38 D(2,3,4,12) -62.8126 calculate D2E/DX2 analytically ! ! D39 D(2,3,4,13) 179.7085 calculate D2E/DX2 analytically ! ! D40 D(14,3,4,5) -179.092 calculate D2E/DX2 analytically ! ! D41 D(14,3,4,12) 60.5343 calculate D2E/DX2 analytically ! ! D42 D(14,3,4,13) -56.9446 calculate D2E/DX2 analytically ! ! D43 D(15,3,4,5) -62.4714 calculate D2E/DX2 analytically ! ! D44 D(15,3,4,12) 177.155 calculate D2E/DX2 analytically ! ! D45 D(15,3,4,13) 59.676 calculate D2E/DX2 analytically ! ! D46 D(3,4,5,6) -54.5159 calculate D2E/DX2 analytically ! ! D47 D(3,4,5,9) -175.0139 calculate D2E/DX2 analytically ! ! D48 D(3,4,5,10) 63.9181 calculate D2E/DX2 analytically ! ! D49 D(12,4,5,6) 66.7638 calculate D2E/DX2 analytically ! ! D50 D(12,4,5,9) -53.7342 calculate D2E/DX2 analytically ! ! D51 D(12,4,5,10) -174.8022 calculate D2E/DX2 analytically ! ! D52 D(13,4,5,6) -177.1339 calculate D2E/DX2 analytically ! ! D53 D(13,4,5,9) 62.3681 calculate D2E/DX2 analytically ! ! D54 D(13,4,5,10) -58.6999 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,1) 53.973 calculate D2E/DX2 analytically ! ! D56 D(4,5,6,7) -66.9918 calculate D2E/DX2 analytically ! ! D57 D(4,5,6,8) 176.5392 calculate D2E/DX2 analytically ! ! D58 D(9,5,6,1) 174.6765 calculate D2E/DX2 analytically ! ! D59 D(9,5,6,7) 53.7116 calculate D2E/DX2 analytically ! ! D60 D(9,5,6,8) -62.7574 calculate D2E/DX2 analytically ! ! D61 D(10,5,6,1) -67.2734 calculate D2E/DX2 analytically ! ! D62 D(10,5,6,7) 171.7617 calculate D2E/DX2 analytically ! ! D63 D(10,5,6,8) 55.2927 calculate D2E/DX2 analytically ! ! D64 D(4,5,10,11) 56.1323 calculate D2E/DX2 analytically ! ! D65 D(6,5,10,11) 176.8473 calculate D2E/DX2 analytically ! ! D66 D(9,5,10,11) -65.1207 calculate D2E/DX2 analytically ! ! D67 D(2,16,17,18) -71.4705 calculate D2E/DX2 analytically ! ! D68 D(2,16,17,19) 49.6237 calculate D2E/DX2 analytically ! ! D69 D(2,16,17,20) 169.0854 calculate D2E/DX2 analytically ! ! D70 D(21,16,17,18) 169.2001 calculate D2E/DX2 analytically ! ! D71 D(21,16,17,19) -69.7056 calculate D2E/DX2 analytically ! ! D72 D(21,16,17,20) 49.7561 calculate D2E/DX2 analytically ! ! D73 D(25,16,17,18) 51.5276 calculate D2E/DX2 analytically ! ! D74 D(25,16,17,19) 172.6219 calculate D2E/DX2 analytically ! ! D75 D(25,16,17,20) -67.9165 calculate D2E/DX2 analytically ! ! D76 D(2,16,21,22) 61.0029 calculate D2E/DX2 analytically ! ! D77 D(2,16,21,23) -179.3387 calculate D2E/DX2 analytically ! ! D78 D(2,16,21,24) -60.0297 calculate D2E/DX2 analytically ! ! D79 D(17,16,21,22) -179.26 calculate D2E/DX2 analytically ! ! D80 D(17,16,21,23) -59.6016 calculate D2E/DX2 analytically ! ! D81 D(17,16,21,24) 59.7075 calculate D2E/DX2 analytically ! ! D82 D(25,16,21,22) -61.6961 calculate D2E/DX2 analytically ! ! D83 D(25,16,21,23) 57.9624 calculate D2E/DX2 analytically ! ! D84 D(25,16,21,24) 177.2714 calculate D2E/DX2 analytically ! ! D85 D(2,16,25,26) 53.8888 calculate D2E/DX2 analytically ! ! D86 D(2,16,25,27) 173.3114 calculate D2E/DX2 analytically ! ! D87 D(2,16,25,28) -67.3804 calculate D2E/DX2 analytically ! ! D88 D(17,16,25,26) -68.0246 calculate D2E/DX2 analytically ! ! D89 D(17,16,25,27) 51.398 calculate D2E/DX2 analytically ! ! D90 D(17,16,25,28) 170.7062 calculate D2E/DX2 analytically ! ! D91 D(21,16,25,26) 175.1118 calculate D2E/DX2 analytically ! ! D92 D(21,16,25,27) -65.4656 calculate D2E/DX2 analytically ! ! D93 D(21,16,25,28) 53.8426 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048759 -0.070544 0.018690 2 6 0 0.005604 -0.011584 1.551535 3 6 0 1.476027 0.048230 1.986885 4 6 0 2.267774 -1.148218 1.459340 5 6 0 2.196860 -1.237218 -0.062059 6 6 0 0.750328 -1.255616 -0.528338 7 1 0 0.294250 -2.192149 -0.190727 8 1 0 0.730285 -1.257210 -1.620238 9 1 0 2.698042 -2.152166 -0.401050 10 8 0 2.811129 -0.108275 -0.677512 11 1 0 3.717031 -0.039566 -0.362947 12 1 0 1.868587 -2.077191 1.880368 13 1 0 3.314391 -1.084449 1.776053 14 1 0 1.562876 0.088716 3.074212 15 1 0 1.927238 0.962696 1.591489 16 6 0 -0.866668 1.113859 2.176882 17 6 0 -2.275948 1.088594 1.571828 18 1 0 -2.280268 1.436022 0.537659 19 1 0 -2.696912 0.079258 1.595770 20 1 0 -2.938831 1.743479 2.142177 21 6 0 -1.006308 0.875768 3.685842 22 1 0 -0.042541 0.891762 4.196302 23 1 0 -1.627523 1.654598 4.134685 24 1 0 -1.481641 -0.088513 3.884468 25 6 0 -0.259917 2.502528 1.949179 26 1 0 -0.060607 2.685864 0.891174 27 1 0 -0.954325 3.272154 2.295246 28 1 0 0.674241 2.628880 2.499310 29 1 0 -0.412351 -0.959879 1.923613 30 1 0 -1.079347 -0.160623 -0.326847 31 1 0 0.356983 0.854226 -0.402390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534941 0.000000 3 C 2.492563 1.534683 0.000000 4 C 2.933118 2.533347 1.528612 0.000000 5 C 2.531888 2.984538 2.523916 1.525649 0.000000 6 C 1.530417 2.535369 2.924551 2.503006 1.519937 7 H 2.159333 2.806003 3.340343 2.776204 2.132691 8 H 2.168219 3.483803 3.907895 3.443770 2.139898 9 H 3.471923 3.955237 3.469481 2.157335 1.096917 10 O 2.943652 3.584546 2.984293 2.437797 1.424999 11 H 3.785206 4.176208 3.248310 2.578796 1.958526 12 H 3.341960 2.800994 2.163992 1.095265 2.141575 13 H 3.927736 3.485616 2.169561 1.095346 2.156588 14 H 3.458171 2.180299 1.091541 2.152835 3.463559 15 H 2.728708 2.154877 1.093699 2.142285 2.765238 16 C 2.594143 1.555166 2.580676 3.931487 4.463813 17 C 2.952323 2.533039 3.915603 5.065708 5.299529 18 H 2.742024 2.889415 4.258635 5.311541 5.248861 19 H 3.085827 2.704404 4.191343 5.115996 5.332026 20 H 4.019003 3.478334 4.731697 5.994740 6.333920 21 C 3.906457 2.523218 3.119817 4.446733 5.363931 22 H 4.287017 2.795201 2.810537 4.121897 5.261285 23 H 4.733922 3.480795 4.101888 5.494232 6.371905 24 H 4.122828 2.767742 3.516720 4.589372 5.515974 25 C 3.223673 2.559176 3.006410 4.467338 4.905765 26 H 2.891220 2.777893 3.243291 4.521543 4.625514 27 H 4.144440 3.501073 4.049121 5.533566 5.985090 28 H 3.736722 2.883992 2.750490 4.229344 4.881157 29 H 2.133505 1.101086 2.141555 2.726553 3.290561 30 H 1.090698 2.174316 3.453536 3.920335 3.458714 31 H 1.094137 2.165852 2.758718 3.335707 2.806263 6 7 8 9 10 6 C 0.000000 7 H 1.095027 0.000000 8 H 1.092085 1.762878 0.000000 9 H 2.147928 2.413307 2.481821 0.000000 10 O 2.363375 3.303660 2.557088 2.065602 0.000000 11 H 3.210522 4.047061 3.461804 2.345819 0.961420 12 H 2.779812 2.604071 3.771252 2.428680 3.362703 13 H 3.451657 3.770474 4.271094 2.501936 2.688154 14 H 3.930118 4.179903 4.954048 4.288077 3.958836 15 H 3.286288 3.974417 4.083610 3.777131 2.660190 16 C 3.943007 4.228829 4.752931 5.479034 4.813250 17 C 4.366276 4.525019 4.972879 6.255826 5.689498 18 H 4.191154 4.508028 4.579677 6.208046 5.457455 19 H 4.263471 4.159075 4.886157 6.170257 5.961669 20 H 5.453083 5.602180 6.051637 7.308789 6.666460 21 C 5.038638 5.111883 5.976607 6.292319 5.880478 22 H 5.249961 5.373077 6.248798 6.157267 5.735641 23 H 5.988932 6.099169 6.867097 7.333134 6.779867 24 H 5.081011 4.917956 6.046508 6.331989 6.264179 25 C 4.613277 5.189055 5.277960 5.994937 4.811146 26 H 4.267070 5.009136 4.741364 5.717213 4.302889 27 H 5.601711 6.131689 6.219652 7.073404 5.868837 28 H 4.925622 5.533807 5.663525 5.946954 4.706433 29 H 2.729715 2.547196 3.735358 4.062038 4.228700 30 H 2.141803 2.456094 2.479946 4.270880 3.906599 31 H 2.149887 3.054364 2.465902 3.810375 2.650459 11 12 13 14 15 11 H 0.000000 12 H 3.549806 0.000000 13 H 2.414378 1.756920 0.000000 14 H 4.058437 2.491962 2.475751 0.000000 15 H 2.833321 3.054145 2.479730 1.759281 0.000000 16 C 5.365764 4.213353 4.740726 2.785463 2.858575 17 C 6.397804 5.224420 6.001310 4.241873 4.205118 18 H 6.241477 5.599868 6.259920 4.797821 4.363221 19 H 6.707410 5.057178 6.125560 4.509065 4.707785 20 H 7.331807 6.146327 6.872701 4.885928 4.958983 21 C 6.288120 4.499413 5.114507 2.755766 3.605490 22 H 5.982350 4.222634 4.586067 2.116915 3.266514 23 H 7.187708 5.588468 6.122748 3.708805 4.425257 24 H 6.713354 4.381242 5.332844 3.155472 4.240666 25 C 5.255881 5.050652 5.066760 3.227190 2.698643 26 H 4.824037 5.233257 5.137011 3.761187 2.722366 27 H 6.313085 6.062710 6.121396 4.132477 3.759292 28 H 4.956984 4.894553 4.613275 2.751838 2.273832 29 H 4.809067 2.540263 3.731742 2.514945 3.046355 30 H 4.798041 4.151548 4.957881 4.314014 3.739173 31 H 3.477117 4.011127 4.153353 3.758583 2.540280 16 17 18 19 20 16 C 0.000000 17 C 1.533884 0.000000 18 H 2.188402 1.090977 0.000000 19 H 2.181257 1.093866 1.770310 0.000000 20 H 2.165984 1.092513 1.761452 1.768253 0.000000 21 C 1.533996 2.475144 3.442080 2.803742 2.621158 22 H 2.192389 3.451770 4.323114 3.803764 3.651486 23 H 2.168937 2.703525 3.662300 3.173544 2.386947 24 H 2.177094 2.713818 3.763395 2.596761 2.918077 25 C 1.532448 2.491181 2.685450 3.454863 2.791054 26 H 2.184944 2.814658 2.571764 3.773719 3.276778 27 H 2.163315 2.652915 2.866814 3.704115 2.509690 28 H 2.184869 3.454898 3.741672 4.322225 3.737081 29 H 2.137975 2.791593 3.339209 2.531107 3.706618 30 H 2.817481 2.568534 2.176891 2.523988 3.630339 31 H 2.866597 3.299211 2.859592 3.730883 4.257697 21 22 23 24 25 21 C 0.000000 22 H 1.090721 0.000000 23 H 1.092678 1.760081 0.000000 24 H 1.093266 1.768951 1.767010 0.000000 25 C 2.493881 2.773334 2.713994 3.457086 0.000000 26 H 3.461353 3.760718 3.746878 4.321610 1.092113 27 H 2.771123 3.179880 2.540318 3.754700 1.092836 28 H 2.702869 2.532023 2.986937 3.735065 1.091449 29 H 2.613012 2.954733 3.633314 2.397418 3.465854 30 H 4.145011 4.758294 4.847762 4.231101 3.597795 31 H 4.309601 4.616167 5.016364 4.758828 2.937234 26 27 28 29 30 26 H 0.000000 27 H 1.764621 0.000000 28 H 1.768997 1.762859 0.000000 29 H 3.805403 4.282750 3.793586 0.000000 30 H 3.259431 4.321454 4.340917 2.479570 0.000000 31 H 2.280918 3.852681 3.416126 3.048465 1.760303 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 0.389832 1.259182 -0.004465 2 6 0 -0.398960 0.016802 -0.440746 3 6 0 0.394829 -1.233159 -0.037326 4 6 0 1.794499 -1.233015 -0.651802 5 6 0 2.579560 0.012349 -0.251362 6 6 0 1.799587 1.269449 -0.600001 7 1 0 1.736000 1.340749 -1.690852 8 1 0 2.355904 2.140523 -0.247309 9 1 0 3.541893 0.025902 -0.777630 10 8 0 2.811025 0.050699 1.154190 11 1 0 3.260973 -0.757749 1.415506 12 1 0 1.724425 -1.262746 -1.744418 13 1 0 2.346021 -2.129367 -0.348226 14 1 0 -0.129632 -2.144051 -0.331743 15 1 0 0.495423 -1.254697 1.051523 16 6 0 -1.873914 -0.006471 0.051710 17 6 0 -2.551672 1.337272 -0.244596 18 1 0 -2.177489 2.132262 0.402095 19 1 0 -2.392456 1.638033 -1.284181 20 1 0 -3.628488 1.256856 -0.078508 21 6 0 -2.649722 -1.092908 -0.703883 22 1 0 -2.236080 -2.087808 -0.534330 23 1 0 -3.691362 -1.110855 -0.374324 24 1 0 -2.641532 -0.898804 -1.779749 25 6 0 -1.971642 -0.284061 1.555634 26 1 0 -1.363016 0.414365 2.133983 27 1 0 -3.007553 -0.175633 1.886424 28 1 0 -1.651436 -1.298599 1.799439 29 1 0 -0.447840 0.038267 -1.540537 30 1 0 -0.122907 2.169931 -0.316326 31 1 0 0.466575 1.285177 1.086667 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9836847 0.6784820 0.6320935 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 700.2397448631 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= 3.23D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/124646/Gau-30612.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(RM062X) = -468.266483756 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0043 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 0.10204554D+03 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. 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= 5.47D+01 1.05D+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= 4.04D+00 1.90D-01. 93 vectors produced by pass 2 Test12= 1.71D-14 1.04D-09 XBig12= 5.79D-02 2.10D-02. 93 vectors produced by pass 3 Test12= 1.71D-14 1.04D-09 XBig12= 3.32D-04 1.42D-03. 93 vectors produced by pass 4 Test12= 1.71D-14 1.04D-09 XBig12= 1.67D-06 8.10D-05. 93 vectors produced by pass 5 Test12= 1.71D-14 1.04D-09 XBig12= 5.31D-09 4.80D-06. 40 vectors produced by pass 6 Test12= 1.71D-14 1.04D-09 XBig12= 1.75D-11 2.62D-07. 19 vectors produced by pass 7 Test12= 1.71D-14 1.04D-09 XBig12= 4.69D-13 7.28D-08. 17 vectors produced by pass 8 Test12= 1.71D-14 1.04D-09 XBig12= 5.01D-14 2.40D-08. 13 vectors produced by pass 9 Test12= 1.71D-14 1.04D-09 XBig12= 8.52D-16 2.63D-09. 7 vectors produced by pass 10 Test12= 1.71D-14 1.04D-09 XBig12= 2.51D-16 1.48D-09. 5 vectors produced by pass 11 Test12= 1.71D-14 1.04D-09 XBig12= 3.58D-16 1.67D-09. 5 vectors produced by pass 12 Test12= 1.71D-14 1.04D-09 XBig12= 3.80D-16 1.99D-09. 5 vectors produced by pass 13 Test12= 1.71D-14 1.04D-09 XBig12= 1.54D-15 3.35D-09. 5 vectors produced by pass 14 Test12= 1.71D-14 1.04D-09 XBig12= 9.45D-16 2.82D-09. 5 vectors produced by pass 15 Test12= 1.71D-14 1.04D-09 XBig12= 2.23D-15 4.59D-09. 5 vectors produced by pass 16 Test12= 1.71D-14 1.04D-09 XBig12= 1.15D-15 3.27D-09. 5 vectors produced by pass 17 Test12= 1.71D-14 1.04D-09 XBig12= 4.22D-15 6.54D-09. 5 vectors produced by pass 18 Test12= 1.71D-14 1.04D-09 XBig12= 3.41D-15 5.54D-09. 5 vectors produced by pass 19 Test12= 1.71D-14 1.04D-09 XBig12= 5.50D-15 9.00D-09. 5 vectors produced by pass 20 Test12= 1.71D-14 1.04D-09 XBig12= 4.49D-16 1.98D-09. 5 vectors produced by pass 21 Test12= 1.71D-14 1.04D-09 XBig12= 2.89D-15 4.57D-09. 5 vectors produced by pass 22 Test12= 1.71D-14 1.04D-09 XBig12= 1.37D-15 3.40D-09. 5 vectors produced by pass 23 Test12= 1.71D-14 1.04D-09 XBig12= 1.58D-15 4.48D-09. 5 vectors produced by pass 24 Test12= 1.71D-14 1.04D-09 XBig12= 1.62D-15 3.35D-09. 5 vectors produced by pass 25 Test12= 1.71D-14 1.04D-09 XBig12= 1.68D-15 3.73D-09. 5 vectors produced by pass 26 Test12= 1.71D-14 1.04D-09 XBig12= 1.91D-15 3.82D-09. 5 vectors produced by pass 27 Test12= 1.71D-14 1.04D-09 XBig12= 2.52D-15 5.01D-09. 2 vectors produced by pass 28 Test12= 1.71D-14 1.04D-09 XBig12= 2.32D-16 1.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 741 with 96 vectors. Isotropic polarizability for W= 0.000000 118.03 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 -- -19.61737 -10.58116 -10.54072 -10.53034 -10.52962 Alpha occ. eigenvalues -- -10.52419 -10.52298 -10.51934 -10.51621 -10.51587 Alpha occ. eigenvalues -- -10.51497 -1.14268 -0.94338 -0.89917 -0.83843 Alpha occ. eigenvalues -- -0.81722 -0.77242 -0.77180 -0.69990 -0.69341 Alpha occ. eigenvalues -- -0.64114 -0.60299 -0.57544 -0.55816 -0.52483 Alpha occ. eigenvalues -- -0.52136 -0.50292 -0.49774 -0.48833 -0.47494 Alpha occ. eigenvalues -- -0.45138 -0.44649 -0.43669 -0.42957 -0.42300 Alpha occ. eigenvalues -- -0.41917 -0.40909 -0.39952 -0.38904 -0.37852 Alpha occ. eigenvalues -- -0.36557 -0.35532 -0.34175 -0.33201 Alpha virt. eigenvalues -- 0.00721 0.01931 0.02248 0.02803 0.03727 Alpha virt. eigenvalues -- 0.04150 0.04635 0.04741 0.05401 0.06762 Alpha virt. eigenvalues -- 0.07017 0.07186 0.07852 0.08076 0.08323 Alpha virt. eigenvalues -- 0.09364 0.10277 0.10809 0.10976 0.11705 Alpha virt. eigenvalues -- 0.11990 0.12311 0.12959 0.14361 0.15069 Alpha virt. eigenvalues -- 0.15253 0.16017 0.16096 0.16240 0.17477 Alpha virt. eigenvalues -- 0.17912 0.18416 0.18671 0.19325 0.19481 Alpha virt. eigenvalues -- 0.20491 0.20948 0.21625 0.21690 0.22191 Alpha virt. eigenvalues -- 0.22849 0.23224 0.23871 0.24054 0.24341 Alpha virt. eigenvalues -- 0.25168 0.25762 0.26130 0.26677 0.27006 Alpha virt. eigenvalues -- 0.27335 0.27742 0.28218 0.28666 0.29113 Alpha virt. eigenvalues -- 0.29451 0.30130 0.30556 0.31005 0.31617 Alpha virt. eigenvalues -- 0.32559 0.33132 0.33450 0.34138 0.34511 Alpha virt. eigenvalues -- 0.35206 0.35541 0.36224 0.37447 0.37881 Alpha virt. eigenvalues -- 0.38513 0.38897 0.39879 0.42131 0.44553 Alpha virt. eigenvalues -- 0.44704 0.46748 0.46943 0.48220 0.49278 Alpha virt. eigenvalues -- 0.49656 0.51363 0.53290 0.53829 0.54421 Alpha virt. eigenvalues -- 0.55181 0.55765 0.56471 0.57386 0.58135 Alpha virt. eigenvalues -- 0.59239 0.60078 0.60603 0.62255 0.62817 Alpha virt. eigenvalues -- 0.63370 0.65311 0.65395 0.66388 0.67191 Alpha virt. eigenvalues -- 0.67538 0.68992 0.69091 0.69737 0.69952 Alpha virt. eigenvalues -- 0.70592 0.71023 0.71181 0.71449 0.72534 Alpha virt. eigenvalues -- 0.72969 0.73735 0.75025 0.75176 0.77255 Alpha virt. eigenvalues -- 0.77651 0.78801 0.79355 0.79551 0.81010 Alpha virt. eigenvalues -- 0.81140 0.81405 0.82324 0.83001 0.84364 Alpha virt. eigenvalues -- 0.85259 0.86651 0.88713 0.90131 0.91616 Alpha virt. eigenvalues -- 0.92418 0.92846 0.94598 0.95203 0.97244 Alpha virt. eigenvalues -- 0.98434 1.01057 1.02380 1.03623 1.05709 Alpha virt. eigenvalues -- 1.06760 1.08873 1.10672 1.10945 1.12484 Alpha virt. eigenvalues -- 1.12894 1.14403 1.15950 1.18070 1.18960 Alpha virt. eigenvalues -- 1.20152 1.22137 1.23351 1.23634 1.24864 Alpha virt. eigenvalues -- 1.25580 1.26456 1.28516 1.28913 1.30002 Alpha virt. eigenvalues -- 1.30633 1.31421 1.32390 1.33516 1.34723 Alpha virt. eigenvalues -- 1.36908 1.37495 1.38153 1.39886 1.40870 Alpha virt. eigenvalues -- 1.42551 1.43291 1.43779 1.44845 1.45469 Alpha virt. eigenvalues -- 1.46699 1.46826 1.48207 1.49065 1.50699 Alpha virt. eigenvalues -- 1.51965 1.54872 1.55818 1.57033 1.57697 Alpha virt. eigenvalues -- 1.58056 1.59659 1.62668 1.64034 1.66130 Alpha virt. eigenvalues -- 1.68869 1.71201 1.74609 1.78902 1.81748 Alpha virt. eigenvalues -- 1.83942 1.84224 1.86079 1.87618 1.88352 Alpha virt. eigenvalues -- 1.88886 1.90872 1.91738 1.93665 1.94650 Alpha virt. eigenvalues -- 1.95283 1.97219 2.00394 2.03251 2.03488 Alpha virt. eigenvalues -- 2.05925 2.08889 2.10899 2.11807 2.13500 Alpha virt. eigenvalues -- 2.16092 2.18310 2.19506 2.20890 2.25922 Alpha virt. eigenvalues -- 2.26762 2.27291 2.28693 2.29654 2.29955 Alpha virt. eigenvalues -- 2.30973 2.32130 2.33938 2.35852 2.36616 Alpha virt. eigenvalues -- 2.36809 2.37985 2.39282 2.40319 2.40875 Alpha virt. eigenvalues -- 2.42190 2.43200 2.43737 2.44791 2.45761 Alpha virt. eigenvalues -- 2.46304 2.46683 2.48964 2.51939 2.52747 Alpha virt. eigenvalues -- 2.53394 2.54275 2.54832 2.57921 2.62646 Alpha virt. eigenvalues -- 2.64897 2.67299 2.68715 2.70302 2.72365 Alpha virt. eigenvalues -- 2.75501 2.77182 2.79829 2.81723 2.82511 Alpha virt. eigenvalues -- 2.83993 2.86532 2.87780 2.88561 2.91852 Alpha virt. eigenvalues -- 2.94681 2.95255 2.96093 2.98343 3.00768 Alpha virt. eigenvalues -- 3.01243 3.02227 3.04037 3.07182 3.09223 Alpha virt. eigenvalues -- 3.10518 3.12328 3.19868 3.22112 3.24388 Alpha virt. eigenvalues -- 3.29163 3.31148 3.31507 3.33311 3.35194 Alpha virt. eigenvalues -- 3.37310 3.38172 3.38933 3.40500 3.41441 Alpha virt. eigenvalues -- 3.42354 3.43219 3.45244 3.48257 3.50885 Alpha virt. eigenvalues -- 3.52111 3.53932 3.54071 3.56957 3.57716 Alpha virt. eigenvalues -- 3.59148 3.60734 3.61042 3.62810 3.64040 Alpha virt. eigenvalues -- 3.65391 3.66164 3.66820 3.67089 3.68354 Alpha virt. eigenvalues -- 3.69862 3.70875 3.72756 3.73203 3.76312 Alpha virt. eigenvalues -- 3.77317 3.77791 3.78191 3.80394 3.81277 Alpha virt. eigenvalues -- 3.82338 3.83774 3.85531 3.88523 3.89858 Alpha virt. eigenvalues -- 3.92805 3.96760 3.97940 3.98775 4.01832 Alpha virt. eigenvalues -- 4.04812 4.07442 4.10903 4.17507 4.22934 Alpha virt. eigenvalues -- 4.24870 4.25429 4.26191 4.26928 4.28917 Alpha virt. eigenvalues -- 4.30429 4.31051 4.36955 4.39841 4.40481 Alpha virt. eigenvalues -- 4.44258 4.45301 4.49332 4.54745 4.55850 Alpha virt. eigenvalues -- 4.57892 4.59315 4.64172 4.65575 5.27781 Alpha virt. eigenvalues -- 5.57941 5.93900 6.92974 7.03656 7.08602 Alpha virt. eigenvalues -- 7.20260 7.35746 23.87689 23.96701 24.04169 Alpha virt. eigenvalues -- 24.09475 24.10003 24.10647 24.16823 24.17758 Alpha virt. eigenvalues -- 24.18797 24.23783 50.13841 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.750010 -0.403916 -0.003073 -0.034000 0.108134 0.064028 2 C -0.403916 8.179782 -1.159617 -0.065747 -0.106207 0.205623 3 C -0.003073 -1.159617 6.830610 -0.286674 0.144587 -0.260792 4 C -0.034000 -0.065747 -0.286674 6.439703 -0.175664 0.108842 5 C 0.108134 -0.106207 0.144587 -0.175664 5.262424 0.068854 6 C 0.064028 0.205623 -0.260792 0.108842 0.068854 5.777456 7 H -0.083053 0.035640 0.003161 -0.010116 -0.053612 0.454459 8 H -0.063411 0.013988 -0.002492 0.013352 -0.028767 0.430215 9 H 0.011043 -0.037843 0.050568 -0.006055 0.395765 -0.050518 10 O -0.005961 -0.140981 0.141875 -0.041883 0.220728 -0.112525 11 H 0.008291 -0.008878 -0.024700 0.011398 0.037963 -0.011544 12 H 0.012112 0.014287 -0.115081 0.526870 -0.081527 0.006403 13 H -0.004444 0.027109 -0.069823 0.390162 0.004817 0.013867 14 H 0.026060 -0.021851 0.369966 -0.048869 0.028585 -0.007210 15 H -0.047729 0.026480 0.445999 -0.014275 -0.026970 0.012707 16 C 0.426076 -1.231484 0.451468 -0.234970 0.166740 -0.174963 17 C -0.023001 -0.000812 -0.057592 -0.021072 0.010334 -0.002224 18 H 0.023251 -0.087484 0.000539 -0.002310 0.000290 0.007355 19 H -0.025783 0.055239 -0.001637 -0.000283 -0.001485 -0.005558 20 H 0.005314 0.027846 0.003500 0.000420 0.000043 0.001509 21 C -0.181832 0.216276 -0.025175 0.042150 -0.008224 -0.010277 22 H 0.003811 -0.037843 -0.001988 0.007641 0.001461 -0.002172 23 H 0.002376 0.042011 0.002909 0.000837 -0.000276 0.000818 24 H 0.000106 -0.042577 0.006344 -0.003539 -0.000226 0.000041 25 C -0.072748 0.137797 -0.102323 -0.031764 -0.027047 0.035907 26 H -0.023758 0.065256 -0.021668 -0.000727 0.000024 0.001087 27 H 0.003726 0.029371 0.007947 0.001648 -0.000658 0.000998 28 H 0.013377 -0.088730 0.018206 0.002582 0.003109 -0.001786 29 H -0.111242 0.523249 -0.048732 0.004300 0.003801 -0.004252 30 H 0.426500 -0.079394 0.033955 -0.010276 0.019464 -0.030991 31 H 0.379447 0.097727 -0.047854 0.007151 -0.000189 -0.043082 7 8 9 10 11 12 1 C -0.083053 -0.063411 0.011043 -0.005961 0.008291 0.012112 2 C 0.035640 0.013988 -0.037843 -0.140981 -0.008878 0.014287 3 C 0.003161 -0.002492 0.050568 0.141875 -0.024700 -0.115081 4 C -0.010116 0.013352 -0.006055 -0.041883 0.011398 0.526870 5 C -0.053612 -0.028767 0.395765 0.220728 0.037963 -0.081527 6 C 0.454459 0.430215 -0.050518 -0.112525 -0.011544 0.006403 7 H 0.521691 -0.026340 -0.005195 0.007245 -0.000404 -0.003449 8 H -0.026340 0.514529 -0.006217 -0.004346 0.000002 -0.000083 9 H -0.005195 -0.006217 0.583618 -0.043830 -0.006744 -0.005656 10 O 0.007245 -0.004346 -0.043830 8.096127 0.265718 0.005668 11 H -0.000404 0.000002 -0.006744 0.265718 0.463769 0.000095 12 H -0.003449 -0.000083 -0.005656 0.005668 0.000095 0.508741 13 H -0.000112 -0.000361 -0.009646 -0.012913 0.001505 -0.028105 14 H -0.000028 0.000124 -0.000272 -0.000853 -0.000357 -0.006220 15 H -0.000504 -0.000068 -0.000208 -0.004031 0.001129 0.005733 16 C -0.001213 -0.000443 0.001288 0.020215 0.001428 -0.007522 17 C 0.000086 0.000163 0.000070 0.001295 -0.000499 0.001064 18 H -0.000012 0.000026 0.000001 0.000023 0.000000 0.000001 19 H 0.000020 0.000023 0.000001 0.000004 0.000000 0.000000 20 H -0.000006 -0.000001 0.000000 -0.000001 0.000000 0.000000 21 C 0.001584 -0.000297 0.000099 0.001265 0.000601 -0.000820 22 H 0.000000 0.000000 -0.000001 -0.000008 -0.000003 0.000007 23 H 0.000000 0.000000 0.000000 -0.000001 0.000000 -0.000006 24 H 0.000010 0.000001 0.000000 0.000004 0.000000 0.000000 25 C 0.000200 0.000320 -0.000169 -0.006484 -0.001510 -0.000202 26 H -0.000016 0.000018 0.000003 0.000232 0.000005 0.000000 27 H 0.000000 -0.000002 0.000000 0.000002 0.000001 0.000002 28 H 0.000006 -0.000003 0.000000 -0.000061 -0.000004 -0.000016 29 H -0.000828 0.000028 -0.000222 -0.000435 0.000084 -0.000632 30 H -0.007743 -0.004946 -0.000128 -0.000023 0.000083 -0.000057 31 H 0.005421 -0.004451 -0.000220 -0.001776 -0.000201 -0.000495 13 14 15 16 17 18 1 C -0.004444 0.026060 -0.047729 0.426076 -0.023001 0.023251 2 C 0.027109 -0.021851 0.026480 -1.231484 -0.000812 -0.087484 3 C -0.069823 0.369966 0.445999 0.451468 -0.057592 0.000539 4 C 0.390162 -0.048869 -0.014275 -0.234970 -0.021072 -0.002310 5 C 0.004817 0.028585 -0.026970 0.166740 0.010334 0.000290 6 C 0.013867 -0.007210 0.012707 -0.174963 -0.002224 0.007355 7 H -0.000112 -0.000028 -0.000504 -0.001213 0.000086 -0.000012 8 H -0.000361 0.000124 -0.000068 -0.000443 0.000163 0.000026 9 H -0.009646 -0.000272 -0.000208 0.001288 0.000070 0.000001 10 O -0.012913 -0.000853 -0.004031 0.020215 0.001295 0.000023 11 H 0.001505 -0.000357 0.001129 0.001428 -0.000499 0.000000 12 H -0.028105 -0.006220 0.005733 -0.007522 0.001064 0.000001 13 H 0.542100 -0.005518 -0.005368 -0.002356 -0.000534 0.000000 14 H -0.005518 0.551895 -0.036026 0.052006 0.001043 0.000044 15 H -0.005368 -0.036026 0.502645 -0.046152 0.003159 0.000007 16 C -0.002356 0.052006 -0.046152 6.159795 0.022340 0.061381 17 C -0.000534 0.001043 0.003159 0.022340 5.885330 0.361045 18 H 0.000000 0.000044 0.000007 0.061381 0.361045 0.518657 19 H 0.000001 0.000019 0.000006 -0.060462 0.409278 -0.027091 20 H 0.000000 -0.000037 -0.000009 -0.029781 0.424083 -0.026682 21 C -0.000446 -0.035164 0.008486 -0.079678 -0.183728 0.022708 22 H 0.000024 0.000491 -0.000079 0.019699 0.034510 -0.000394 23 H -0.000001 -0.000002 -0.000082 -0.036123 -0.037551 -0.000006 24 H 0.000006 0.000155 0.000037 0.024028 -0.013595 0.000044 25 C 0.002183 -0.002687 0.002171 0.143323 -0.199434 -0.006133 26 H -0.000006 0.000069 -0.000725 -0.029094 -0.008891 0.000700 27 H -0.000003 -0.000220 0.000355 -0.036803 -0.026697 -0.000213 28 H 0.000030 -0.001288 -0.003337 0.052569 0.024510 0.000216 29 H -0.000146 -0.006985 0.005021 -0.029248 -0.013998 -0.000278 30 H 0.000130 -0.000377 -0.000023 -0.005095 -0.009041 -0.004070 31 H -0.000028 -0.000234 -0.001460 -0.013230 0.001439 -0.001495 19 20 21 22 23 24 1 C -0.025783 0.005314 -0.181832 0.003811 0.002376 0.000106 2 C 0.055239 0.027846 0.216276 -0.037843 0.042011 -0.042577 3 C -0.001637 0.003500 -0.025175 -0.001988 0.002909 0.006344 4 C -0.000283 0.000420 0.042150 0.007641 0.000837 -0.003539 5 C -0.001485 0.000043 -0.008224 0.001461 -0.000276 -0.000226 6 C -0.005558 0.001509 -0.010277 -0.002172 0.000818 0.000041 7 H 0.000020 -0.000006 0.001584 0.000000 0.000000 0.000010 8 H 0.000023 -0.000001 -0.000297 0.000000 0.000000 0.000001 9 H 0.000001 0.000000 0.000099 -0.000001 0.000000 0.000000 10 O 0.000004 -0.000001 0.001265 -0.000008 -0.000001 0.000004 11 H 0.000000 0.000000 0.000601 -0.000003 0.000000 0.000000 12 H 0.000000 0.000000 -0.000820 0.000007 -0.000006 0.000000 13 H 0.000001 0.000000 -0.000446 0.000024 -0.000001 0.000006 14 H 0.000019 -0.000037 -0.035164 0.000491 -0.000002 0.000155 15 H 0.000006 -0.000009 0.008486 -0.000079 -0.000082 0.000037 16 C -0.060462 -0.029781 -0.079678 0.019699 -0.036123 0.024028 17 C 0.409278 0.424083 -0.183728 0.034510 -0.037551 -0.013595 18 H -0.027091 -0.026682 0.022708 -0.000394 -0.000006 0.000044 19 H 0.503878 -0.025018 -0.019543 -0.000078 0.000021 0.001198 20 H -0.025018 0.510527 -0.024471 0.000151 0.001492 -0.000146 21 C -0.019543 -0.024471 5.923034 0.385105 0.426159 0.367986 22 H -0.000078 0.000151 0.385105 0.525605 -0.026649 -0.026320 23 H 0.000021 0.001492 0.426159 -0.026649 0.509021 -0.025777 24 H 0.001198 -0.000146 0.367986 -0.026320 -0.025777 0.512295 25 C 0.031969 -0.030320 -0.282018 -0.033444 -0.020149 0.039659 26 H -0.000294 0.000172 0.034533 0.000052 -0.000027 -0.000376 27 H 0.000072 0.001229 -0.032681 0.000166 0.001251 -0.000071 28 H -0.000370 -0.000014 -0.003301 0.001049 0.000036 -0.000010 29 H 0.000496 -0.000255 -0.001057 -0.000627 -0.000070 0.002918 30 H -0.000234 0.000863 0.000120 0.000033 -0.000034 0.000099 31 H 0.000098 -0.000184 0.002628 -0.000007 -0.000009 0.000045 25 26 27 28 29 30 1 C -0.072748 -0.023758 0.003726 0.013377 -0.111242 0.426500 2 C 0.137797 0.065256 0.029371 -0.088730 0.523249 -0.079394 3 C -0.102323 -0.021668 0.007947 0.018206 -0.048732 0.033955 4 C -0.031764 -0.000727 0.001648 0.002582 0.004300 -0.010276 5 C -0.027047 0.000024 -0.000658 0.003109 0.003801 0.019464 6 C 0.035907 0.001087 0.000998 -0.001786 -0.004252 -0.030991 7 H 0.000200 -0.000016 0.000000 0.000006 -0.000828 -0.007743 8 H 0.000320 0.000018 -0.000002 -0.000003 0.000028 -0.004946 9 H -0.000169 0.000003 0.000000 0.000000 -0.000222 -0.000128 10 O -0.006484 0.000232 0.000002 -0.000061 -0.000435 -0.000023 11 H -0.001510 0.000005 0.000001 -0.000004 0.000084 0.000083 12 H -0.000202 0.000000 0.000002 -0.000016 -0.000632 -0.000057 13 H 0.002183 -0.000006 -0.000003 0.000030 -0.000146 0.000130 14 H -0.002687 0.000069 -0.000220 -0.001288 -0.006985 -0.000377 15 H 0.002171 -0.000725 0.000355 -0.003337 0.005021 -0.000023 16 C 0.143323 -0.029094 -0.036803 0.052569 -0.029248 -0.005095 17 C -0.199434 -0.008891 -0.026697 0.024510 -0.013998 -0.009041 18 H -0.006133 0.000700 -0.000213 0.000216 -0.000278 -0.004070 19 H 0.031969 -0.000294 0.000072 -0.000370 0.000496 -0.000234 20 H -0.030320 0.000172 0.001229 -0.000014 -0.000255 0.000863 21 C -0.282018 0.034533 -0.032681 -0.003301 -0.001057 0.000120 22 H -0.033444 0.000052 0.000166 0.001049 -0.000627 0.000033 23 H -0.020149 -0.000027 0.001251 0.000036 -0.000070 -0.000034 24 H 0.039659 -0.000376 -0.000071 -0.000010 0.002918 0.000099 25 C 5.784625 0.370554 0.434001 0.358789 0.007104 0.007317 26 H 0.370554 0.500688 -0.025275 -0.025565 -0.000450 -0.000476 27 H 0.434001 -0.025275 0.506743 -0.025988 -0.000138 -0.000052 28 H 0.358789 -0.025565 -0.025988 0.518464 -0.000177 0.000034 29 H 0.007104 -0.000450 -0.000138 -0.000177 0.529287 -0.004312 30 H 0.007317 -0.000476 -0.000052 0.000034 -0.004312 0.555276 31 H -0.010484 -0.002522 -0.000118 0.000078 0.004265 -0.033512 31 1 C 0.379447 2 C 0.097727 3 C -0.047854 4 C 0.007151 5 C -0.000189 6 C -0.043082 7 H 0.005421 8 H -0.004451 9 H -0.000220 10 O -0.001776 11 H -0.000201 12 H -0.000495 13 H -0.000028 14 H -0.000234 15 H -0.001460 16 C -0.013230 17 C 0.001439 18 H -0.001495 19 H 0.000098 20 H -0.000184 21 C 0.002628 22 H -0.000007 23 H -0.000009 24 H 0.000045 25 C -0.010484 26 H -0.002522 27 H -0.000118 28 H 0.000078 29 H 0.004265 30 H -0.033512 31 H 0.485093 Mulliken charges: 1 1 C -0.179710 2 C -0.184316 3 C -0.282411 4 C -0.568833 5 C 0.033726 6 C -0.472275 7 H 0.163108 8 H 0.169440 9 H 0.130468 10 O -0.384288 11 H 0.262774 12 H 0.168888 13 H 0.157875 14 H 0.143740 15 H 0.173110 16 C 0.416260 17 C -0.581081 18 H 0.159881 19 H 0.165514 20 H 0.159775 21 C -0.544023 22 H 0.149806 23 H 0.159836 24 H 0.157659 25 C -0.529005 26 H 0.166477 27 H 0.161404 28 H 0.157596 29 H 0.143533 30 H 0.146910 31 H 0.178160 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.145360 2 C -0.040783 3 C 0.034439 4 C -0.242069 5 C 0.164194 6 C -0.139726 10 O -0.121515 16 C 0.416260 17 C -0.095911 21 C -0.076721 25 C -0.043528 APT charges: 1 1 C 0.022615 2 C 0.072605 3 C 0.021908 4 C 0.041257 5 C 0.458781 6 C 0.059609 7 H -0.022056 8 H -0.028769 9 H -0.085486 10 O -0.618497 11 H 0.250587 12 H -0.023281 13 H -0.053774 14 H -0.020763 15 H -0.003420 16 C 0.116688 17 C -0.004791 18 H -0.005295 19 H -0.010255 20 H -0.017060 21 C -0.004900 22 H -0.004347 23 H -0.019005 24 H -0.010627 25 C -0.013174 26 H -0.001177 27 H -0.013874 28 H -0.006860 29 H -0.056341 30 H -0.019176 31 H -0.001123 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002316 2 C 0.016264 3 C -0.002274 4 C -0.035797 5 C 0.373296 6 C 0.008784 10 O -0.367910 16 C 0.116688 17 C -0.037401 21 C -0.038879 25 C -0.035085 Electronic spatial extent (au): = 2080.6591 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3478 Y= -1.1246 Z= -0.8923 Tot= 1.4771 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.9480 YY= -71.5266 ZZ= -73.3066 XY= -4.3568 XZ= -1.7239 YZ= -2.1688 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9790 YY= 0.4005 ZZ= -1.3795 XY= -4.3568 XZ= -1.7239 YZ= -2.1688 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.9282 YYY= -1.2106 ZZZ= 1.4325 XYY= 11.0029 XXY= -15.1239 XXZ= 1.8038 XZZ= 5.6565 YZZ= -2.2403 YYZ= 4.1360 XYZ= -7.2889 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1832.8651 YYYY= -567.9699 ZZZZ= -391.3182 XXXY= -54.1824 XXXZ= 8.7272 YYYX= -0.8629 YYYZ= -2.1329 ZZZX= 19.4699 ZZZY= -5.9361 XXYY= -408.5916 XXZZ= -383.7885 YYZZ= -160.7439 XXYZ= -26.5724 YYXZ= 9.8145 ZZXY= -13.8409 N-N= 7.002397448631D+02 E-N=-2.488438429469D+03 KE= 4.662672552362D+02 Exact polarizability: 132.493 -0.789 113.861 -1.106 -0.549 107.732 Approx polarizability: 141.166 -0.893 140.087 -0.135 -0.678 141.949 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 --- -30.4974 -16.1224 -0.0005 0.0002 0.0004 1.8323 Low frequencies --- 48.0611 84.1410 185.3790 Diagonal vibrational polarizability: 33.3368712 6.0885307 7.7598826 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 -- 46.2280 84.1121 185.3654 Red. masses -- 2.5941 3.8540 2.4775 Frc consts -- 0.0033 0.0161 0.0502 IR Inten -- 0.2312 1.0620 1.0979 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.11 0.00 -0.01 0.15 0.04 -0.11 0.14 2 6 0.00 -0.03 -0.01 0.00 0.00 0.11 0.02 -0.05 0.04 3 6 0.00 0.01 0.09 -0.01 0.02 0.17 0.00 -0.11 -0.10 4 6 0.01 -0.05 0.10 -0.05 -0.02 0.06 0.06 -0.02 0.00 5 6 0.00 -0.01 0.01 0.00 0.00 -0.10 -0.01 0.03 -0.02 6 6 0.00 -0.04 -0.10 -0.04 0.00 0.03 -0.07 -0.02 -0.07 7 1 0.00 -0.14 -0.11 -0.15 0.05 0.04 -0.22 -0.11 -0.07 8 1 0.00 -0.01 -0.18 -0.01 -0.01 0.01 -0.06 0.03 -0.20 9 1 0.00 -0.05 0.01 -0.09 -0.01 -0.27 0.01 0.04 0.02 10 8 -0.01 0.11 0.01 0.27 0.01 -0.14 -0.08 0.14 -0.01 11 1 0.00 0.14 0.08 0.26 -0.01 -0.21 -0.02 0.20 0.07 12 1 0.02 -0.14 0.11 -0.15 -0.09 0.07 0.13 -0.05 -0.01 13 1 0.00 -0.02 0.18 -0.03 0.00 0.07 0.09 0.01 0.05 14 1 0.00 -0.02 0.17 -0.03 0.00 0.26 0.04 -0.07 -0.28 15 1 0.00 0.10 0.09 0.05 0.10 0.16 -0.08 -0.29 -0.09 16 6 0.00 -0.01 0.00 -0.04 0.00 -0.02 0.01 0.00 0.02 17 6 0.04 0.05 0.15 -0.02 0.00 -0.07 0.11 0.05 -0.02 18 1 0.09 -0.04 0.23 -0.09 0.00 -0.02 0.04 0.00 0.08 19 1 0.03 0.15 0.18 0.09 0.02 -0.05 0.29 0.09 0.02 20 1 0.04 0.06 0.17 -0.04 0.00 -0.19 0.08 0.09 -0.20 21 6 -0.04 0.10 -0.12 0.03 0.01 -0.11 -0.03 0.04 0.01 22 1 0.00 0.08 -0.32 0.03 0.01 -0.11 -0.12 0.02 0.06 23 1 -0.01 0.02 -0.03 0.00 -0.01 -0.20 -0.05 0.13 -0.05 24 1 -0.13 0.28 -0.08 0.12 0.04 -0.10 0.05 0.01 0.00 25 6 0.01 -0.16 -0.03 -0.18 -0.02 -0.03 -0.05 0.02 0.02 26 1 0.12 -0.31 0.03 -0.27 0.01 0.03 -0.05 0.02 0.03 27 1 0.03 -0.07 0.01 -0.21 -0.08 -0.13 -0.06 0.05 -0.02 28 1 -0.12 -0.23 -0.15 -0.14 0.00 -0.01 -0.07 0.02 0.04 29 1 0.00 -0.11 -0.01 0.07 0.00 0.11 0.01 0.06 0.04 30 1 0.00 -0.02 -0.19 -0.01 0.01 0.24 -0.02 -0.07 0.36 31 1 -0.02 0.11 -0.11 0.08 -0.08 0.14 0.22 -0.29 0.13 4 5 6 A A A Frequencies -- 196.6975 226.8082 246.5131 Red. masses -- 2.8912 1.6495 1.5665 Frc consts -- 0.0659 0.0500 0.0561 IR Inten -- 1.2998 0.3982 0.2245 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.07 -0.04 -0.04 0.00 -0.01 -0.04 -0.01 -0.08 2 6 -0.05 -0.07 -0.10 0.02 -0.06 0.04 0.00 -0.07 0.00 3 6 -0.02 -0.05 -0.09 0.06 -0.01 0.10 0.06 -0.03 0.03 4 6 0.06 0.02 0.06 -0.01 0.03 -0.06 0.03 0.03 -0.04 5 6 0.04 0.04 0.05 -0.03 0.03 -0.03 0.02 0.03 0.00 6 6 -0.02 0.01 0.11 -0.03 0.04 0.02 0.00 0.02 0.02 7 1 0.08 0.10 0.11 0.00 0.11 0.03 0.07 0.07 0.02 8 1 -0.10 0.02 0.23 -0.05 0.03 0.09 -0.05 0.02 0.10 9 1 -0.01 0.07 -0.04 -0.02 0.06 0.00 0.02 0.06 0.01 10 8 0.21 0.03 0.03 -0.08 -0.05 -0.02 0.01 -0.02 0.01 11 1 0.20 0.02 -0.03 -0.08 -0.07 -0.05 0.01 -0.02 -0.02 12 1 0.16 0.00 0.05 -0.14 0.10 -0.05 -0.02 0.10 -0.04 13 1 0.05 0.03 0.11 0.05 0.03 -0.18 0.07 0.03 -0.12 14 1 0.06 -0.07 -0.18 0.06 -0.05 0.22 0.07 -0.06 0.08 15 1 -0.13 -0.10 -0.07 0.16 0.08 0.09 0.12 0.01 0.02 16 6 -0.04 -0.01 -0.04 0.02 -0.02 0.01 -0.01 -0.02 0.02 17 6 0.01 0.02 -0.03 0.10 0.01 -0.07 0.10 0.04 0.02 18 1 0.03 0.00 -0.02 -0.06 -0.04 0.08 0.21 0.01 -0.02 19 1 0.03 0.03 -0.03 0.37 0.07 -0.01 0.07 0.00 0.01 20 1 0.01 0.05 -0.05 0.05 0.01 -0.36 0.10 0.15 0.09 21 6 -0.18 0.02 0.06 -0.01 0.01 0.01 -0.06 0.02 0.02 22 1 -0.13 0.02 -0.08 0.15 0.03 -0.24 -0.25 -0.02 0.22 23 1 -0.11 0.00 0.29 0.06 -0.17 0.23 -0.12 0.24 -0.16 24 1 -0.42 0.08 0.07 -0.26 0.18 0.04 0.15 -0.12 -0.01 25 6 0.04 0.03 -0.03 0.01 0.01 0.01 -0.08 -0.02 0.01 26 1 0.25 -0.11 -0.08 0.18 -0.13 -0.01 -0.38 0.19 0.07 27 1 0.10 0.27 0.07 0.04 0.24 0.05 -0.16 -0.35 -0.12 28 1 -0.16 -0.05 -0.05 -0.20 -0.06 -0.01 0.21 0.09 0.07 29 1 -0.06 -0.06 -0.10 0.04 -0.12 0.04 -0.02 -0.14 0.00 30 1 -0.06 -0.07 -0.06 -0.07 -0.04 -0.05 -0.05 -0.06 -0.22 31 1 -0.18 -0.09 -0.03 -0.06 0.05 -0.01 -0.14 0.10 -0.08 7 8 9 A A A Frequencies -- 273.0612 299.2497 308.7394 Red. masses -- 1.1308 1.8859 1.3698 Frc consts -- 0.0497 0.0995 0.0769 IR Inten -- 0.6063 0.5809 0.2750 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.03 0.05 -0.08 -0.05 0.01 -0.01 2 6 0.00 0.01 0.00 -0.02 0.04 0.00 -0.01 0.01 -0.04 3 6 -0.03 0.01 0.01 -0.01 0.02 -0.08 -0.04 0.01 -0.01 4 6 -0.03 0.00 0.01 0.03 0.02 -0.02 -0.03 -0.03 0.04 5 6 -0.03 0.01 -0.01 0.05 -0.01 0.02 -0.05 -0.01 0.00 6 6 -0.01 0.02 0.02 0.06 -0.02 -0.04 -0.04 0.00 0.03 7 1 0.00 0.05 0.02 0.10 -0.09 -0.05 -0.02 0.03 0.03 8 1 -0.01 0.00 0.05 0.06 0.00 -0.09 -0.03 -0.02 0.06 9 1 -0.04 0.00 -0.03 0.06 -0.03 0.04 -0.07 -0.01 -0.03 10 8 0.00 0.00 -0.01 0.05 -0.01 0.03 0.02 0.00 -0.01 11 1 -0.03 -0.02 -0.02 -0.01 -0.04 0.03 0.03 0.00 -0.03 12 1 -0.05 0.00 0.01 0.08 0.06 -0.02 0.01 -0.11 0.04 13 1 -0.02 0.01 0.01 -0.02 -0.01 -0.02 -0.04 -0.01 0.13 14 1 -0.04 0.02 0.00 0.01 0.05 -0.19 -0.06 0.01 0.00 15 1 -0.04 0.00 0.02 -0.07 -0.08 -0.08 -0.07 0.03 -0.01 16 6 0.01 -0.01 -0.01 -0.03 0.00 0.05 0.02 0.00 -0.02 17 6 0.05 0.01 -0.01 -0.01 0.01 0.04 0.02 0.02 0.03 18 1 0.08 0.00 -0.01 -0.26 -0.09 0.30 -0.25 -0.12 0.36 19 1 0.07 0.00 -0.01 0.33 0.20 0.14 0.39 0.28 0.16 20 1 0.04 0.06 -0.01 -0.07 -0.07 -0.35 -0.03 -0.07 -0.38 21 6 0.02 -0.03 0.01 0.04 -0.05 0.06 0.04 -0.02 -0.01 22 1 -0.22 -0.06 0.38 0.11 -0.02 0.08 0.00 -0.02 0.07 23 1 -0.08 0.24 -0.28 0.04 -0.12 0.07 0.01 0.02 -0.08 24 1 0.36 -0.29 -0.03 0.02 -0.08 0.05 0.12 -0.08 -0.02 25 6 0.03 -0.04 -0.01 -0.18 -0.02 0.04 0.11 0.02 -0.02 26 1 0.31 -0.29 -0.01 -0.13 -0.13 0.12 -0.06 0.20 -0.07 27 1 0.09 0.29 0.08 -0.20 0.13 -0.06 0.09 -0.23 0.00 28 1 -0.29 -0.17 -0.10 -0.35 -0.08 0.04 0.36 0.11 0.03 29 1 0.01 0.01 0.00 -0.10 0.05 0.01 0.00 0.01 -0.04 30 1 -0.01 0.01 -0.04 0.05 0.04 -0.15 -0.05 0.01 -0.01 31 1 -0.04 0.05 0.00 0.00 0.13 -0.08 -0.08 0.00 -0.01 10 11 12 A A A Frequencies -- 336.9576 347.6007 361.3651 Red. masses -- 2.1920 1.1045 1.8522 Frc consts -- 0.1466 0.0786 0.1425 IR Inten -- 0.2926 122.0489 2.6247 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 -0.05 -0.01 0.00 0.00 -0.04 0.05 -0.02 2 6 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.03 0.00 3 6 0.01 -0.09 -0.01 0.02 0.01 0.00 -0.08 -0.01 -0.07 4 6 0.02 -0.01 -0.01 0.01 0.00 -0.03 -0.06 -0.04 0.04 5 6 -0.02 0.02 0.00 0.00 -0.01 0.02 -0.07 -0.01 -0.01 6 6 -0.05 0.01 0.03 -0.01 -0.03 -0.01 -0.03 0.02 0.04 7 1 0.00 0.05 0.03 -0.04 -0.09 -0.01 0.00 0.10 0.05 8 1 -0.09 0.01 0.09 -0.01 0.00 -0.08 0.00 -0.03 0.11 9 1 -0.04 0.05 -0.02 0.02 0.03 0.04 -0.10 -0.02 -0.05 10 8 0.01 -0.01 -0.01 -0.04 -0.04 0.03 0.00 0.02 -0.02 11 1 0.01 -0.02 -0.03 0.87 0.41 -0.14 0.25 0.14 -0.06 12 1 0.02 0.00 -0.01 0.00 0.04 -0.03 0.01 -0.12 0.03 13 1 0.07 0.01 -0.02 0.00 -0.01 -0.05 -0.07 -0.01 0.14 14 1 0.05 -0.09 -0.09 0.01 0.00 0.05 -0.10 0.04 -0.20 15 1 -0.02 -0.15 -0.01 0.08 0.05 0.00 -0.17 -0.13 -0.06 16 6 0.01 0.00 0.02 -0.01 0.00 0.00 0.04 0.00 0.03 17 6 -0.03 0.00 0.11 -0.02 0.00 0.00 0.15 0.02 -0.03 18 1 0.03 -0.03 0.13 -0.05 0.00 0.02 0.36 0.07 -0.22 19 1 -0.18 0.08 0.11 0.01 0.02 0.01 0.03 -0.17 -0.11 20 1 0.00 -0.05 0.26 -0.02 -0.02 -0.03 0.16 0.20 0.15 21 6 0.13 0.01 -0.12 -0.01 0.01 -0.01 0.10 -0.04 0.04 22 1 0.19 0.03 -0.16 -0.03 0.00 0.03 0.29 0.02 -0.12 23 1 0.09 -0.10 -0.27 -0.02 0.04 -0.04 0.15 -0.24 0.18 24 1 0.28 0.12 -0.10 0.03 -0.01 -0.01 -0.08 0.06 0.05 25 6 -0.03 0.17 0.05 0.00 0.01 0.00 -0.03 -0.05 0.02 26 1 0.10 0.16 -0.08 0.04 -0.02 -0.01 -0.12 -0.05 0.12 27 1 0.00 0.43 0.04 0.01 0.05 0.02 -0.07 -0.13 -0.07 28 1 -0.20 0.15 0.22 -0.02 0.00 -0.01 0.00 -0.05 0.00 29 1 -0.02 -0.11 0.00 0.00 0.01 0.00 -0.04 0.06 0.00 30 1 -0.11 -0.10 -0.15 0.00 0.01 -0.01 -0.01 0.03 -0.13 31 1 -0.14 0.05 -0.05 -0.01 0.01 0.00 -0.13 0.14 -0.01 13 14 15 A A A Frequencies -- 387.5358 397.9951 408.6567 Red. masses -- 2.0582 2.2445 2.0295 Frc consts -- 0.1821 0.2095 0.1997 IR Inten -- 4.5547 4.3833 3.1635 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 -0.03 0.08 -0.05 -0.04 -0.01 -0.05 0.02 2 6 -0.02 0.01 0.08 0.00 -0.04 0.02 -0.06 -0.01 -0.01 3 6 -0.01 -0.02 -0.04 -0.08 -0.07 0.02 -0.04 0.04 0.02 4 6 0.00 0.03 -0.01 -0.13 0.01 -0.06 -0.09 0.10 -0.06 5 6 -0.01 0.01 0.05 0.00 -0.06 0.00 0.01 -0.01 0.08 6 6 -0.05 -0.04 -0.04 0.14 0.02 0.06 -0.04 -0.08 -0.05 7 1 -0.10 -0.24 -0.05 0.30 0.30 0.07 -0.12 -0.33 -0.06 8 1 -0.05 0.04 -0.23 0.13 -0.10 0.37 -0.08 0.04 -0.29 9 1 -0.02 0.03 0.02 0.00 -0.20 0.00 0.00 -0.04 0.06 10 8 0.07 -0.03 0.04 0.00 0.15 0.00 0.08 0.03 0.08 11 1 -0.07 -0.11 0.01 0.12 0.27 0.15 -0.07 -0.05 0.10 12 1 0.02 0.12 -0.01 -0.26 0.26 -0.06 -0.20 0.43 -0.07 13 1 -0.01 0.00 -0.08 -0.12 -0.07 -0.33 -0.12 -0.03 -0.38 14 1 -0.02 0.02 -0.17 -0.09 -0.05 -0.02 -0.01 -0.01 0.09 15 1 -0.03 -0.18 -0.04 -0.05 -0.12 0.02 0.02 0.10 0.02 16 6 0.00 -0.01 0.10 0.00 0.00 0.03 -0.03 -0.01 -0.04 17 6 -0.01 -0.06 -0.11 -0.04 -0.04 -0.02 0.07 0.05 0.02 18 1 -0.13 0.08 -0.22 -0.14 -0.01 0.00 0.23 -0.02 0.03 19 1 0.12 -0.26 -0.15 0.04 -0.04 -0.01 0.03 0.08 0.03 20 1 -0.04 -0.08 -0.26 -0.05 -0.10 -0.12 0.08 0.19 0.12 21 6 0.01 0.11 -0.06 0.00 0.03 -0.02 0.04 -0.08 -0.01 22 1 -0.11 0.05 -0.17 -0.04 0.00 -0.05 0.16 -0.03 0.00 23 1 -0.04 0.17 -0.21 -0.01 0.05 -0.07 0.05 -0.21 0.01 24 1 0.16 0.28 -0.03 0.05 0.08 -0.01 0.00 -0.12 -0.02 25 6 0.07 -0.04 0.11 0.02 -0.01 0.03 0.03 0.01 -0.04 26 1 0.08 -0.03 0.09 0.00 0.01 0.02 0.04 0.05 -0.09 27 1 0.09 -0.12 0.20 0.02 -0.05 0.05 0.05 0.00 0.02 28 1 0.15 -0.03 0.06 0.06 0.00 0.03 0.07 0.03 -0.03 29 1 -0.08 0.02 0.08 -0.01 -0.09 0.02 -0.03 -0.01 -0.02 30 1 -0.05 0.00 -0.18 0.07 -0.06 -0.05 0.03 -0.01 0.09 31 1 -0.07 0.22 -0.03 0.05 -0.03 -0.04 0.05 -0.12 0.01 16 17 18 A A A Frequencies -- 444.2570 482.4095 498.5390 Red. masses -- 2.5976 2.0483 3.1820 Frc consts -- 0.3021 0.2808 0.4660 IR Inten -- 0.1720 1.3322 4.7280 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.09 -0.03 -0.01 -0.12 -0.03 0.10 -0.08 -0.07 2 6 0.00 -0.06 -0.01 -0.10 0.00 -0.12 0.00 -0.06 -0.03 3 6 0.03 -0.09 0.02 0.00 0.13 -0.03 -0.11 -0.06 0.05 4 6 0.03 -0.01 -0.01 0.03 0.01 0.00 -0.08 0.15 0.14 5 6 0.00 0.01 0.01 0.05 -0.01 -0.02 -0.02 0.14 0.01 6 6 -0.05 -0.02 0.01 0.01 -0.03 0.02 0.07 0.16 -0.13 7 1 -0.02 -0.01 0.01 0.09 0.12 0.02 0.13 0.07 -0.14 8 1 -0.10 0.00 0.03 -0.07 -0.04 0.19 -0.03 0.24 -0.15 9 1 -0.01 0.05 0.00 0.07 0.01 0.02 -0.01 0.00 0.01 10 8 0.01 0.00 0.01 -0.03 0.00 -0.01 -0.01 -0.14 0.02 11 1 -0.04 -0.03 0.00 -0.03 0.02 0.03 0.19 -0.13 -0.28 12 1 0.00 0.04 -0.01 0.11 -0.13 0.00 -0.11 0.02 0.15 13 1 0.07 0.00 -0.07 -0.06 0.01 0.17 0.01 0.23 0.20 14 1 0.09 -0.12 0.04 0.05 0.01 0.26 0.02 -0.06 -0.17 15 1 0.06 -0.07 0.02 0.06 0.43 -0.03 -0.29 -0.18 0.06 16 6 0.01 0.17 0.01 -0.05 0.00 0.08 0.02 0.00 0.01 17 6 -0.13 0.15 -0.05 0.03 0.01 -0.03 0.01 -0.02 0.00 18 1 -0.26 0.25 -0.09 0.06 0.06 -0.11 -0.01 0.00 -0.01 19 1 -0.16 0.11 -0.07 0.12 -0.14 -0.06 0.00 -0.04 0.00 20 1 -0.12 0.00 -0.07 0.01 0.12 -0.09 0.01 -0.03 0.01 21 6 0.14 0.07 0.11 0.04 0.02 -0.03 0.01 0.01 0.00 22 1 0.30 0.17 0.25 0.08 0.03 -0.06 0.00 0.00 -0.01 23 1 0.14 -0.07 0.10 -0.01 -0.06 -0.19 0.01 0.01 -0.01 24 1 0.13 -0.07 0.08 0.20 0.11 -0.01 0.02 0.02 0.00 25 6 0.01 -0.08 -0.05 -0.01 -0.02 0.12 0.00 -0.01 0.01 26 1 -0.02 -0.24 0.18 0.01 -0.04 0.12 -0.04 0.02 0.02 27 1 0.00 -0.24 -0.03 0.00 0.00 0.15 -0.01 -0.06 -0.02 28 1 0.03 -0.15 -0.35 -0.02 -0.03 0.10 0.03 0.00 0.03 29 1 0.00 -0.13 -0.01 -0.23 0.01 -0.11 -0.02 -0.14 -0.03 30 1 -0.10 -0.12 -0.04 0.05 0.00 0.23 -0.03 -0.06 0.23 31 1 -0.08 -0.09 -0.03 0.03 -0.40 -0.02 0.30 -0.30 -0.08 19 20 21 A A A Frequencies -- 534.0097 687.7566 777.6127 Red. masses -- 2.3624 3.2003 2.6359 Frc consts -- 0.3969 0.8919 0.9391 IR Inten -- 0.8923 3.0235 0.6669 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.01 -0.04 -0.10 0.03 -0.02 -0.03 -0.03 2 6 0.07 0.01 -0.12 -0.05 0.00 0.06 -0.13 0.00 0.17 3 6 -0.01 0.04 -0.01 -0.04 0.10 0.04 -0.02 0.02 -0.03 4 6 -0.06 -0.01 -0.02 0.00 0.18 0.10 0.00 -0.03 -0.07 5 6 -0.06 -0.01 0.04 0.18 0.00 -0.08 0.01 0.01 0.00 6 6 -0.07 -0.01 0.00 0.01 -0.17 0.08 -0.01 0.03 -0.07 7 1 -0.10 -0.10 0.00 -0.10 -0.13 0.09 0.20 0.22 -0.07 8 1 -0.05 0.01 -0.08 -0.09 -0.09 0.05 -0.11 -0.01 0.21 9 1 -0.08 0.00 0.00 0.18 0.00 -0.08 0.04 0.00 0.07 10 8 0.03 0.01 0.03 -0.09 -0.01 -0.12 0.03 0.00 0.06 11 1 -0.01 -0.02 0.02 -0.01 0.08 0.01 0.01 -0.02 0.03 12 1 -0.09 0.10 -0.02 -0.12 0.14 0.11 0.20 -0.22 -0.08 13 1 -0.06 -0.04 -0.12 -0.10 0.10 0.06 -0.11 0.00 0.21 14 1 -0.07 0.03 0.15 0.13 0.13 -0.37 -0.04 -0.01 0.10 15 1 -0.01 0.23 -0.01 -0.30 -0.20 0.05 0.22 0.01 -0.05 16 6 0.19 -0.01 -0.01 0.04 0.00 -0.02 -0.06 0.00 0.02 17 6 0.03 -0.14 0.03 0.02 -0.06 0.01 0.05 -0.13 0.03 18 1 -0.15 -0.05 0.03 -0.02 -0.06 0.04 0.09 -0.15 0.04 19 1 -0.07 -0.10 0.02 0.01 -0.02 0.02 0.09 -0.16 0.03 20 1 0.05 -0.39 0.04 0.03 -0.13 0.01 0.05 -0.09 0.03 21 6 0.05 0.12 0.07 0.03 0.05 0.03 0.06 0.10 0.07 22 1 -0.15 0.03 0.04 -0.01 0.03 0.04 0.10 0.12 0.10 23 1 0.07 0.34 0.16 0.04 0.10 0.07 0.06 0.07 0.06 24 1 -0.02 0.13 0.07 0.00 0.04 0.03 0.08 0.10 0.07 25 6 -0.04 0.01 -0.03 0.02 0.01 -0.07 -0.01 0.03 -0.20 26 1 -0.18 -0.02 0.16 -0.01 0.02 -0.05 0.09 0.05 -0.32 27 1 -0.14 0.10 -0.35 0.01 0.00 -0.12 0.04 0.02 -0.04 28 1 -0.22 -0.02 0.08 0.01 0.01 -0.06 0.07 0.05 -0.27 29 1 0.05 0.01 -0.12 0.01 -0.01 0.05 -0.22 0.02 0.17 30 1 -0.06 -0.01 0.11 0.12 -0.13 -0.33 -0.05 -0.01 0.07 31 1 -0.06 -0.19 0.00 -0.29 0.18 0.04 0.24 0.02 -0.05 22 23 24 A A A Frequencies -- 786.5048 841.2844 847.0461 Red. masses -- 1.4956 2.7910 2.4224 Frc consts -- 0.5451 1.1638 1.0240 IR Inten -- 0.1817 0.8474 1.5733 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.06 -0.10 0.09 0.05 -0.05 -0.10 -0.01 2 6 0.00 -0.06 -0.01 -0.06 0.01 -0.10 0.06 0.00 0.11 3 6 -0.06 -0.04 -0.06 -0.08 -0.09 0.07 -0.05 0.10 0.00 4 6 -0.07 0.02 -0.06 0.04 -0.14 0.00 -0.05 -0.06 -0.08 5 6 0.02 0.05 0.00 0.23 0.00 -0.05 0.13 0.01 -0.04 6 6 0.07 0.04 0.06 0.03 0.14 -0.01 -0.05 0.06 -0.07 7 1 -0.20 -0.26 0.06 -0.23 0.01 -0.01 -0.02 0.24 -0.06 8 1 0.07 0.19 -0.30 0.02 0.26 -0.27 -0.26 0.13 0.11 9 1 0.02 -0.04 0.00 0.29 0.00 0.06 0.20 0.01 0.09 10 8 0.00 0.01 0.00 -0.02 -0.01 0.02 0.02 0.00 0.09 11 1 -0.02 0.00 -0.01 0.00 0.05 0.16 0.01 0.00 0.12 12 1 0.16 -0.26 -0.06 -0.29 0.02 0.01 -0.04 -0.27 -0.07 13 1 -0.06 0.13 0.27 0.04 -0.25 -0.32 -0.26 -0.13 0.12 14 1 -0.05 -0.17 0.33 -0.08 -0.07 0.02 -0.21 0.23 -0.12 15 1 0.17 0.28 -0.07 -0.26 -0.04 0.08 0.00 -0.08 -0.01 16 6 0.00 0.00 0.00 -0.05 0.00 0.00 0.10 0.00 -0.02 17 6 0.00 0.00 0.00 0.01 -0.05 0.02 0.00 0.09 -0.03 18 1 -0.02 0.00 0.01 0.08 -0.06 -0.01 -0.12 0.12 0.00 19 1 0.00 0.01 0.00 0.09 -0.11 0.01 -0.16 0.18 -0.03 20 1 0.00 -0.02 -0.01 0.00 0.06 -0.02 0.02 -0.10 0.05 21 6 0.00 0.00 0.00 0.02 0.05 0.04 -0.02 -0.08 -0.06 22 1 0.01 0.01 0.00 0.10 0.08 0.04 -0.18 -0.15 -0.09 23 1 0.00 -0.01 -0.01 0.00 -0.04 -0.04 0.02 0.08 0.08 24 1 0.01 0.00 0.00 0.10 0.07 0.04 -0.16 -0.09 -0.06 25 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 -0.01 0.06 26 1 0.00 -0.01 0.01 -0.01 0.02 -0.04 -0.04 -0.03 0.17 27 1 0.00 0.01 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.06 28 1 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.04 -0.02 0.09 29 1 -0.01 0.08 0.00 -0.06 -0.02 -0.10 0.12 -0.02 0.10 30 1 0.04 -0.17 -0.31 -0.09 0.12 0.13 -0.19 -0.20 -0.09 31 1 -0.22 0.27 0.07 -0.22 -0.06 0.06 0.00 0.04 -0.02 25 26 27 A A A Frequencies -- 925.5416 935.2784 944.1712 Red. masses -- 2.1562 1.9657 1.5100 Frc consts -- 1.0882 1.0131 0.7931 IR Inten -- 5.2648 1.4573 1.8808 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.05 0.04 0.06 -0.08 -0.04 0.00 -0.03 0.07 2 6 0.02 -0.10 0.00 0.14 0.01 -0.04 0.02 -0.01 -0.01 3 6 0.14 0.07 -0.05 0.05 0.09 0.02 0.00 -0.01 -0.06 4 6 -0.09 0.07 0.03 -0.04 -0.05 -0.04 0.02 0.01 0.09 5 6 -0.01 -0.13 0.00 -0.03 0.03 -0.01 0.00 -0.04 -0.01 6 6 0.08 0.09 -0.03 -0.02 0.02 0.05 -0.03 0.03 -0.10 7 1 -0.07 -0.01 -0.03 -0.14 -0.09 0.05 -0.03 0.31 -0.07 8 1 0.23 0.04 -0.19 -0.07 0.11 -0.09 -0.04 -0.06 0.15 9 1 -0.02 -0.47 -0.01 -0.04 0.11 -0.01 0.01 -0.17 0.00 10 8 0.01 0.00 0.00 0.01 0.01 0.03 0.00 -0.02 0.01 11 1 0.01 0.06 0.19 -0.01 -0.01 -0.01 0.02 -0.02 -0.02 12 1 0.04 -0.04 0.03 -0.17 -0.17 -0.03 0.00 0.29 0.08 13 1 -0.26 0.03 0.21 -0.08 -0.06 0.02 0.02 -0.07 -0.16 14 1 0.29 0.03 -0.20 -0.07 0.25 -0.26 0.08 -0.13 0.16 15 1 0.17 -0.12 -0.06 -0.07 -0.16 0.02 -0.05 0.28 -0.05 16 6 -0.01 -0.02 0.00 -0.10 -0.02 -0.03 -0.01 -0.05 -0.03 17 6 0.01 0.02 0.00 -0.04 -0.06 0.01 -0.03 0.03 -0.01 18 1 -0.07 0.07 -0.01 0.17 -0.17 0.03 0.04 0.00 -0.02 19 1 -0.06 0.01 -0.02 0.13 -0.06 0.03 0.02 0.02 -0.01 20 1 0.02 -0.07 0.02 -0.06 0.22 -0.05 -0.04 0.13 -0.03 21 6 -0.02 0.02 0.01 0.03 0.09 0.03 0.04 0.05 0.01 22 1 0.10 0.08 0.04 0.15 0.17 0.17 0.02 0.05 0.10 23 1 -0.04 -0.09 -0.06 0.04 -0.03 0.07 0.08 0.11 0.14 24 1 0.08 0.01 0.01 0.01 -0.05 0.01 -0.07 -0.06 -0.01 25 6 -0.01 0.00 -0.01 -0.07 -0.04 0.02 -0.02 -0.06 0.01 26 1 0.02 0.01 -0.04 0.11 0.08 -0.30 0.02 0.12 -0.24 27 1 0.01 0.01 0.03 0.05 0.00 0.36 0.02 0.10 0.08 28 1 0.01 0.00 0.00 0.12 0.04 0.08 0.03 0.02 0.28 29 1 0.03 -0.20 -0.01 0.24 -0.13 -0.05 0.05 0.31 0.00 30 1 -0.27 0.00 0.17 0.05 -0.11 -0.12 -0.10 -0.18 -0.21 31 1 -0.16 -0.12 0.05 -0.08 -0.06 -0.03 0.03 0.30 0.05 28 29 30 A A A Frequencies -- 948.7317 950.2550 960.4374 Red. masses -- 1.6116 1.6452 1.3161 Frc consts -- 0.8547 0.8753 0.7153 IR Inten -- 1.2554 0.8558 0.9642 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.01 0.04 -0.05 0.02 0.02 -0.04 0.02 2 6 0.03 0.00 0.00 0.05 0.01 -0.01 0.04 0.00 -0.01 3 6 0.02 0.03 0.00 0.01 0.03 -0.03 0.02 0.03 -0.02 4 6 0.00 -0.02 0.00 0.01 -0.02 0.04 0.00 -0.01 0.03 5 6 -0.02 0.01 0.00 -0.01 -0.01 -0.01 -0.02 -0.01 0.00 6 6 0.00 0.01 0.01 -0.03 0.02 -0.03 -0.01 0.03 -0.02 7 1 -0.04 -0.03 0.01 -0.08 0.13 -0.02 -0.07 0.09 -0.02 8 1 -0.01 0.03 -0.03 -0.05 0.01 0.04 -0.01 0.02 0.01 9 1 -0.02 0.03 0.00 -0.01 -0.03 0.00 -0.02 -0.07 0.00 10 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 11 1 0.00 -0.01 -0.01 0.01 -0.02 -0.03 0.00 -0.01 -0.02 12 1 -0.06 -0.02 0.00 -0.07 0.13 0.04 -0.04 0.10 0.03 13 1 -0.01 -0.03 -0.02 0.00 -0.08 -0.12 0.00 -0.05 -0.08 14 1 -0.03 0.07 -0.06 0.02 0.01 0.00 0.00 0.04 -0.02 15 1 -0.04 -0.02 0.01 -0.07 0.10 -0.02 -0.03 0.05 -0.02 16 6 0.01 -0.05 0.10 -0.02 0.10 0.03 -0.03 -0.01 0.03 17 6 -0.06 0.08 0.08 0.08 -0.06 0.06 -0.04 -0.02 -0.05 18 1 -0.09 0.34 -0.23 -0.18 0.17 -0.07 0.20 -0.27 0.13 19 1 0.22 -0.39 -0.02 0.03 -0.27 -0.01 -0.01 0.24 0.03 20 1 -0.12 0.24 -0.22 0.09 -0.33 -0.04 -0.04 0.20 0.08 21 6 -0.02 -0.04 0.03 -0.11 -0.02 -0.04 0.01 -0.04 0.08 22 1 -0.04 -0.08 -0.14 0.24 0.16 0.12 -0.14 -0.17 -0.29 23 1 -0.08 -0.08 -0.14 -0.15 -0.38 -0.19 -0.08 0.05 -0.19 24 1 0.14 0.17 0.07 0.05 -0.19 -0.08 0.22 0.41 0.16 25 6 0.05 -0.03 -0.12 -0.01 0.06 -0.01 0.01 0.07 -0.02 26 1 -0.09 0.13 -0.17 0.02 -0.10 0.16 0.00 -0.14 0.23 27 1 -0.02 0.19 -0.41 0.00 -0.11 0.06 -0.02 -0.14 -0.04 28 1 -0.11 0.00 0.20 0.03 0.00 -0.31 -0.01 -0.02 -0.36 29 1 0.00 -0.01 0.00 0.04 0.15 -0.01 0.04 0.07 -0.01 30 1 0.00 -0.06 -0.05 -0.04 -0.15 -0.17 -0.01 -0.10 -0.11 31 1 -0.03 0.00 0.00 -0.03 0.14 0.02 -0.05 0.08 0.02 31 32 33 A A A Frequencies -- 995.8101 1034.2153 1041.7551 Red. masses -- 2.0654 1.4548 1.6457 Frc consts -- 1.2067 0.9168 1.0523 IR Inten -- 13.4947 0.8496 20.5577 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.05 -0.03 -0.04 -0.01 -0.06 0.01 0.00 2 6 0.01 0.00 0.08 0.01 0.07 0.00 0.08 -0.01 0.03 3 6 -0.02 0.06 -0.04 0.02 -0.04 0.01 -0.08 0.00 0.00 4 6 0.06 -0.09 0.06 0.00 0.03 0.00 0.02 0.02 -0.02 5 6 -0.02 -0.01 0.12 0.00 -0.04 0.01 0.04 0.00 0.10 6 6 0.05 0.09 0.06 0.00 0.02 -0.01 0.00 -0.01 -0.02 7 1 0.06 -0.28 0.03 -0.05 0.02 -0.01 0.26 -0.08 -0.04 8 1 0.00 0.23 -0.21 -0.06 0.07 -0.02 -0.09 0.02 0.06 9 1 -0.06 -0.02 0.02 0.00 -0.23 0.00 0.03 0.00 0.07 10 8 -0.02 0.00 -0.13 0.00 0.00 -0.01 -0.01 -0.01 -0.09 11 1 -0.02 0.03 -0.06 0.00 0.03 0.08 -0.01 0.03 0.00 12 1 0.10 0.32 0.04 0.12 0.03 -0.01 0.32 0.13 -0.04 13 1 0.03 -0.20 -0.22 0.06 0.09 0.05 -0.06 -0.01 0.05 14 1 -0.22 0.15 0.05 0.00 -0.03 0.03 -0.25 0.06 0.12 15 1 -0.03 0.11 -0.04 0.13 -0.07 0.00 0.09 0.02 -0.01 16 6 0.02 0.00 0.04 0.00 0.06 0.00 -0.03 0.00 -0.05 17 6 0.02 0.03 0.00 -0.06 -0.06 0.06 -0.03 -0.03 -0.02 18 1 -0.10 0.10 -0.01 0.22 -0.08 -0.08 0.13 -0.15 0.04 19 1 -0.08 0.02 -0.02 0.31 -0.29 0.05 0.05 0.04 0.02 20 1 0.04 -0.12 0.04 -0.12 0.38 -0.14 -0.04 0.16 0.01 21 6 0.04 -0.03 -0.02 0.04 -0.02 -0.08 -0.05 0.05 0.03 22 1 -0.17 -0.12 -0.05 -0.15 -0.07 0.07 0.24 0.18 0.08 23 1 0.08 0.17 0.13 0.13 0.21 0.22 -0.10 -0.28 -0.15 24 1 -0.13 -0.02 -0.02 -0.27 -0.21 -0.11 0.16 0.00 0.02 25 6 -0.05 0.01 -0.03 0.02 0.06 0.02 0.05 -0.02 0.03 26 1 0.11 0.01 -0.21 -0.03 -0.09 0.24 -0.10 0.01 0.15 27 1 0.04 -0.03 0.24 -0.02 -0.06 -0.06 -0.03 0.06 -0.24 28 1 0.12 0.04 -0.12 -0.04 -0.01 -0.18 -0.11 -0.04 0.17 29 1 -0.21 -0.02 0.09 0.03 0.04 0.00 0.35 -0.04 0.02 30 1 -0.19 -0.12 0.06 -0.04 -0.04 0.00 -0.19 -0.04 0.10 31 1 -0.03 -0.14 -0.04 -0.12 -0.09 -0.01 0.12 -0.02 -0.01 34 35 36 A A A Frequencies -- 1050.9821 1064.3312 1089.1567 Red. masses -- 2.0991 1.8232 1.4618 Frc consts -- 1.3661 1.2169 1.0217 IR Inten -- 21.5706 10.8118 0.6397 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 -0.04 0.10 0.01 -0.06 -0.08 0.01 0.05 2 6 0.14 0.00 -0.04 -0.07 0.01 0.03 0.02 -0.03 -0.01 3 6 -0.02 -0.09 -0.04 0.11 -0.02 -0.05 0.05 0.00 -0.04 4 6 -0.08 0.07 0.02 -0.08 -0.05 0.06 -0.06 -0.04 0.02 5 6 0.12 -0.02 0.01 0.05 0.00 0.06 0.02 0.10 0.03 6 6 -0.11 -0.05 0.02 -0.08 0.05 0.07 0.06 -0.06 -0.03 7 1 0.01 0.05 0.02 -0.10 -0.05 0.06 0.44 -0.17 -0.05 8 1 -0.27 0.01 0.14 -0.37 0.26 0.00 0.17 -0.15 0.04 9 1 0.09 -0.02 -0.04 0.00 0.02 -0.02 0.03 0.36 0.06 10 8 -0.01 -0.01 -0.03 -0.01 -0.01 -0.05 -0.01 0.01 -0.01 11 1 0.00 0.07 0.19 -0.01 0.04 0.08 -0.02 -0.07 -0.24 12 1 0.07 -0.01 0.01 -0.20 0.00 0.07 -0.36 -0.15 0.04 13 1 -0.19 0.04 0.14 -0.33 -0.23 -0.01 -0.24 -0.16 -0.01 14 1 -0.04 -0.15 0.18 0.32 -0.16 -0.02 0.18 -0.09 -0.02 15 1 0.14 0.10 -0.05 0.15 -0.03 -0.05 -0.05 0.09 -0.03 16 6 0.01 0.00 0.04 0.01 0.00 -0.01 0.00 -0.01 0.00 17 6 0.01 0.02 0.04 -0.02 -0.01 -0.03 -0.02 0.00 0.02 18 1 -0.09 0.16 -0.07 0.08 -0.12 0.05 0.04 0.02 -0.04 19 1 0.03 -0.14 -0.01 -0.01 0.11 0.01 0.08 -0.09 0.01 20 1 -0.01 -0.02 -0.05 -0.01 0.05 0.03 -0.04 0.12 -0.04 21 6 0.01 -0.04 0.03 -0.02 0.02 -0.02 0.01 0.00 -0.02 22 1 -0.13 -0.13 -0.15 0.09 0.08 0.08 -0.03 -0.01 0.02 23 1 -0.01 0.06 -0.04 -0.01 -0.04 0.01 0.04 0.07 0.06 24 1 0.04 0.14 0.06 -0.02 -0.09 -0.04 -0.06 -0.04 -0.02 25 6 -0.10 0.02 -0.03 0.05 -0.01 0.01 -0.01 0.03 0.01 26 1 0.16 -0.02 -0.25 -0.08 0.01 0.13 0.01 -0.05 0.08 27 1 0.04 -0.09 0.41 -0.03 0.06 -0.25 -0.01 -0.06 0.03 28 1 0.17 0.05 -0.22 -0.10 -0.03 0.11 0.01 0.00 -0.13 29 1 0.15 -0.01 -0.04 -0.16 0.08 0.03 0.05 0.21 0.00 30 1 0.00 0.15 0.14 0.22 0.10 -0.02 -0.22 -0.07 0.05 31 1 0.21 -0.05 -0.05 0.23 0.07 -0.07 0.07 0.07 0.04 37 38 39 A A A Frequencies -- 1100.9424 1143.6525 1157.0040 Red. masses -- 1.6783 1.3924 1.9586 Frc consts -- 1.1985 1.0730 1.5448 IR Inten -- 0.7591 3.3562 20.1992 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.08 -0.03 0.01 0.02 -0.05 0.04 0.00 0.07 2 6 0.01 0.17 0.00 0.04 -0.06 0.05 -0.08 -0.05 -0.09 3 6 0.07 -0.07 0.03 -0.04 0.02 -0.03 -0.01 0.05 0.09 4 6 -0.04 0.01 -0.01 0.04 0.03 0.00 0.04 0.01 -0.10 5 6 -0.01 0.00 0.00 -0.01 -0.05 -0.08 -0.04 -0.06 0.12 6 6 0.05 0.00 0.00 -0.03 0.02 0.06 -0.03 0.05 -0.03 7 1 0.23 -0.18 -0.02 0.11 -0.21 0.04 0.21 -0.04 -0.05 8 1 -0.25 0.19 0.00 0.09 0.00 -0.08 -0.21 0.12 0.06 9 1 -0.01 -0.27 0.00 -0.10 0.14 -0.23 -0.01 0.00 0.17 10 8 0.00 0.00 -0.01 0.01 -0.02 0.03 0.02 -0.01 -0.07 11 1 0.01 0.04 0.11 0.02 0.14 0.50 0.01 0.11 0.28 12 1 -0.22 -0.20 0.01 -0.20 -0.08 0.02 0.01 -0.20 -0.09 13 1 0.33 0.24 0.02 0.22 0.14 -0.04 0.04 0.06 0.09 14 1 0.02 -0.04 0.01 0.04 -0.04 0.03 0.24 -0.01 -0.19 15 1 0.02 -0.06 0.03 -0.28 0.26 -0.01 -0.28 -0.09 0.11 16 6 0.00 0.00 0.00 0.01 -0.01 0.02 -0.02 -0.01 -0.05 17 6 0.03 0.00 -0.02 -0.02 -0.01 -0.01 0.02 0.02 0.04 18 1 -0.04 -0.01 0.03 0.06 -0.07 0.02 -0.08 0.14 -0.06 19 1 -0.08 0.09 -0.02 0.02 0.05 0.01 0.01 -0.14 -0.01 20 1 0.05 -0.11 0.05 -0.03 0.12 0.02 0.01 -0.09 -0.07 21 6 -0.03 -0.01 0.03 -0.01 0.02 -0.02 0.04 -0.02 0.02 22 1 0.04 0.00 -0.06 0.04 0.05 0.07 -0.08 -0.07 -0.06 23 1 -0.07 -0.08 -0.10 0.01 -0.04 0.03 0.04 0.16 0.03 24 1 0.10 0.09 0.05 -0.03 -0.09 -0.04 -0.01 0.10 0.04 25 6 -0.01 -0.03 -0.01 0.02 0.01 -0.01 -0.01 0.02 0.02 26 1 0.00 0.05 -0.12 -0.01 -0.01 0.05 0.02 -0.03 0.06 27 1 0.01 0.05 0.03 -0.01 -0.03 -0.07 -0.01 -0.08 0.07 28 1 0.02 0.01 0.11 -0.02 -0.01 -0.04 0.00 0.00 -0.08 29 1 0.00 0.52 0.01 -0.11 0.11 0.06 0.20 0.08 -0.10 30 1 -0.08 -0.07 -0.01 -0.27 -0.10 0.09 0.00 -0.08 -0.11 31 1 -0.04 -0.07 -0.03 0.30 0.02 -0.06 0.29 0.36 0.04 40 41 42 A A A Frequencies -- 1200.3111 1217.3485 1258.0643 Red. masses -- 1.3397 1.8301 1.3396 Frc consts -- 1.1372 1.5979 1.2492 IR Inten -- 1.7877 9.7953 32.0997 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.03 0.02 0.02 0.02 0.00 -0.02 0.08 2 6 -0.01 0.08 0.00 0.06 0.00 -0.03 -0.02 0.00 -0.05 3 6 -0.03 -0.03 0.05 -0.01 -0.02 0.05 0.04 -0.01 -0.02 4 6 0.02 0.03 -0.01 0.01 0.03 -0.07 -0.04 -0.02 0.04 5 6 -0.01 -0.04 -0.01 0.00 -0.03 0.11 0.01 0.04 0.02 6 6 -0.02 0.04 0.00 -0.03 -0.01 -0.05 0.00 0.00 -0.07 7 1 -0.07 0.01 0.00 -0.14 0.18 -0.02 0.28 0.00 -0.09 8 1 0.35 -0.16 -0.08 0.06 -0.12 0.08 -0.03 -0.02 0.05 9 1 -0.05 0.42 -0.08 0.13 0.02 0.33 -0.14 0.27 -0.25 10 8 0.00 -0.01 0.00 0.01 0.00 -0.05 0.00 -0.04 -0.02 11 1 0.00 0.05 0.19 0.00 0.00 -0.05 0.01 0.15 0.54 12 1 0.17 0.08 -0.02 -0.08 -0.20 -0.05 -0.03 0.07 0.04 13 1 -0.36 -0.18 0.07 -0.03 0.07 0.11 0.08 0.05 0.00 14 1 0.28 -0.19 0.00 0.09 -0.04 -0.05 -0.30 0.18 0.02 15 1 0.13 -0.13 0.03 -0.27 0.06 0.07 0.27 -0.14 -0.04 16 6 -0.01 0.08 -0.02 0.09 0.01 0.14 0.01 0.03 0.05 17 6 0.02 -0.02 0.00 -0.04 -0.02 -0.06 0.00 -0.01 -0.02 18 1 0.02 -0.04 0.02 0.11 -0.18 0.07 0.03 -0.06 0.03 19 1 0.01 -0.01 0.00 0.00 0.22 0.02 0.01 0.05 0.01 20 1 0.03 -0.03 0.03 -0.03 0.17 0.10 0.01 -0.01 0.04 21 6 -0.01 -0.04 0.02 -0.04 0.01 -0.04 0.00 0.00 -0.01 22 1 -0.05 -0.07 -0.10 0.05 0.07 0.08 -0.04 -0.02 0.01 23 1 -0.04 0.05 -0.07 -0.03 -0.16 -0.01 0.00 -0.05 -0.01 24 1 0.02 0.09 0.04 -0.05 -0.19 -0.08 -0.04 -0.06 -0.02 25 6 0.00 -0.04 0.00 -0.02 -0.01 -0.05 0.00 -0.01 -0.01 26 1 -0.02 0.06 -0.10 0.04 0.03 -0.15 -0.01 0.03 -0.06 27 1 0.01 0.09 0.02 0.02 0.03 0.04 0.00 0.06 -0.02 28 1 0.01 0.00 0.14 0.06 0.03 -0.02 0.03 0.01 0.02 29 1 0.06 0.15 -0.01 -0.50 0.04 0.01 -0.12 -0.23 -0.05 30 1 -0.26 -0.20 -0.02 -0.08 -0.05 -0.01 0.16 0.02 -0.10 31 1 -0.09 -0.09 -0.03 -0.19 -0.05 0.04 -0.17 0.11 0.09 43 44 45 A A A Frequencies -- 1261.4056 1270.5479 1279.7218 Red. masses -- 2.3088 1.7954 1.9841 Frc consts -- 2.1644 1.7076 1.9144 IR Inten -- 2.5345 15.0431 10.0192 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.02 -0.03 -0.01 0.03 0.00 0.01 0.02 2 6 0.00 -0.07 0.02 -0.05 -0.01 -0.04 0.04 -0.01 -0.11 3 6 0.01 0.02 -0.06 -0.02 0.02 0.06 0.02 -0.01 0.06 4 6 0.02 -0.01 0.00 0.01 -0.02 0.00 -0.02 0.00 -0.01 5 6 0.00 0.00 0.00 -0.01 0.00 -0.08 0.03 0.00 -0.05 6 6 0.00 -0.01 0.01 0.02 0.01 0.03 -0.02 -0.01 0.04 7 1 0.07 -0.06 0.01 0.27 -0.20 0.00 0.13 -0.13 0.02 8 1 -0.10 0.04 0.03 -0.18 0.17 -0.04 -0.02 0.02 -0.02 9 1 0.06 -0.24 0.10 -0.10 -0.14 -0.25 0.00 -0.16 -0.12 10 8 0.00 0.01 0.00 -0.01 0.02 0.05 -0.01 0.02 0.03 11 1 0.00 -0.04 -0.17 0.00 -0.06 -0.19 -0.01 -0.08 -0.26 12 1 -0.23 -0.11 0.02 0.36 0.18 -0.04 0.31 0.12 -0.03 13 1 0.14 0.05 -0.05 -0.16 -0.14 -0.03 -0.11 -0.05 0.02 14 1 0.04 -0.01 -0.01 0.11 -0.01 -0.07 -0.10 0.10 -0.07 15 1 -0.14 0.19 -0.04 0.04 -0.14 0.05 0.07 -0.14 0.05 16 6 -0.02 0.29 0.00 0.19 0.02 0.01 -0.15 0.01 0.17 17 6 0.00 -0.07 -0.01 -0.06 -0.01 0.00 0.05 0.00 -0.05 18 1 0.15 -0.20 0.07 0.14 -0.05 -0.06 -0.11 -0.07 0.12 19 1 0.13 -0.06 0.02 0.13 0.05 0.04 -0.15 0.13 -0.03 20 1 0.02 -0.06 0.08 -0.07 0.20 -0.02 0.08 -0.10 0.13 21 6 0.01 -0.08 0.02 -0.06 0.00 0.01 0.05 0.00 -0.05 22 1 -0.17 -0.19 -0.20 0.09 0.05 -0.05 -0.15 -0.05 0.11 23 1 -0.05 0.08 -0.14 -0.08 -0.17 -0.10 0.09 0.07 0.13 24 1 -0.08 0.09 0.04 0.10 -0.08 -0.01 -0.21 -0.08 -0.06 25 6 0.00 -0.10 0.00 -0.07 0.00 0.00 0.05 0.00 -0.02 26 1 -0.09 0.16 -0.19 0.12 -0.04 -0.14 -0.07 0.10 -0.04 27 1 0.04 0.23 0.01 0.00 -0.01 0.19 -0.03 0.04 -0.26 28 1 0.03 0.00 0.31 0.15 0.05 -0.04 -0.11 -0.05 -0.05 29 1 0.09 -0.31 0.01 -0.08 0.04 -0.04 -0.02 0.14 -0.10 30 1 0.00 0.04 0.04 0.02 0.00 -0.02 -0.23 -0.13 -0.02 31 1 0.15 0.10 0.01 0.25 0.20 0.01 0.34 0.19 -0.01 46 47 48 A A A Frequencies -- 1312.5757 1331.1015 1340.6458 Red. masses -- 1.2779 1.3143 1.3624 Frc consts -- 1.2972 1.3720 1.4427 IR Inten -- 0.3745 0.1410 3.5373 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.04 0.01 0.02 0.09 0.05 0.04 2 6 0.06 0.02 0.04 -0.04 0.08 -0.02 0.04 0.03 0.00 3 6 -0.06 0.01 -0.01 -0.08 0.04 -0.04 0.01 0.00 0.01 4 6 0.04 0.00 -0.02 0.01 -0.02 0.03 -0.02 -0.01 -0.01 5 6 -0.04 -0.01 -0.03 0.00 -0.02 -0.01 0.03 0.00 0.00 6 6 0.04 0.00 -0.04 -0.01 -0.01 0.01 -0.03 -0.02 -0.01 7 1 0.25 -0.07 -0.06 0.04 -0.06 0.01 0.24 -0.09 -0.03 8 1 -0.34 0.21 0.03 -0.04 0.00 0.03 -0.19 0.04 0.08 9 1 -0.11 0.04 -0.14 0.10 -0.02 0.19 -0.06 -0.11 -0.18 10 8 0.00 0.00 0.02 0.00 0.01 -0.01 -0.01 0.01 0.02 11 1 0.01 0.01 0.05 0.00 -0.02 -0.08 0.00 -0.03 -0.12 12 1 0.09 0.02 -0.03 -0.24 -0.09 0.05 0.12 0.02 -0.02 13 1 -0.16 -0.12 -0.02 0.28 0.10 -0.10 0.05 0.03 -0.01 14 1 0.39 -0.26 0.01 0.26 -0.18 0.00 0.06 -0.02 -0.02 15 1 -0.22 0.16 0.01 0.41 -0.13 -0.09 -0.06 -0.01 0.02 16 6 -0.04 -0.01 0.07 0.03 -0.04 0.05 -0.04 -0.01 -0.10 17 6 0.01 0.00 -0.02 0.01 0.00 -0.01 0.02 0.00 0.03 18 1 -0.04 -0.02 0.04 -0.06 0.02 0.00 -0.03 0.06 -0.03 19 1 -0.04 0.05 -0.01 -0.04 0.08 0.01 -0.03 -0.07 -0.01 20 1 0.02 -0.04 0.05 0.00 0.09 0.03 0.00 0.02 -0.07 21 6 0.00 0.00 -0.02 -0.01 0.00 -0.02 0.00 -0.01 0.02 22 1 -0.01 0.00 0.06 0.04 0.03 0.05 0.06 0.01 -0.03 23 1 0.03 0.05 0.06 0.01 0.00 0.04 -0.01 0.09 -0.04 24 1 -0.05 0.00 -0.02 0.01 -0.01 -0.02 0.03 0.09 0.04 25 6 0.01 0.00 -0.02 -0.02 0.01 0.00 0.02 0.00 0.00 26 1 -0.03 0.02 0.00 0.06 0.00 -0.07 -0.07 -0.04 0.15 27 1 0.02 0.01 -0.02 -0.03 0.02 -0.06 0.04 -0.03 0.09 28 1 -0.02 -0.01 -0.01 0.06 0.01 -0.10 -0.07 0.00 0.13 29 1 0.22 -0.13 0.03 0.25 -0.44 -0.05 -0.58 -0.22 0.03 30 1 0.25 0.17 0.02 -0.31 -0.20 -0.01 -0.39 -0.23 0.01 31 1 -0.39 -0.16 0.05 0.05 0.06 0.01 -0.24 -0.06 0.06 49 50 51 A A A Frequencies -- 1374.5722 1382.6718 1383.5653 Red. masses -- 1.5804 1.4595 1.4958 Frc consts -- 1.7594 1.6439 1.6871 IR Inten -- 7.5254 0.6851 3.7298 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 -0.04 -0.06 0.02 -0.09 -0.02 0.03 2 6 0.03 0.01 -0.01 -0.01 0.14 0.01 0.08 0.04 -0.01 3 6 -0.04 -0.04 0.00 0.07 -0.07 -0.02 -0.02 -0.01 0.00 4 6 0.14 0.10 0.01 0.01 0.03 -0.02 -0.02 0.00 0.02 5 6 -0.04 -0.05 -0.05 0.02 0.03 0.03 -0.06 -0.05 -0.06 6 6 -0.07 0.06 0.01 -0.01 0.02 0.00 0.11 -0.02 0.00 7 1 0.34 -0.25 -0.03 -0.06 -0.04 0.01 -0.23 0.03 0.03 8 1 0.06 -0.01 -0.01 0.20 -0.12 0.01 -0.26 0.19 0.04 9 1 0.11 -0.18 0.24 -0.09 -0.15 -0.18 0.16 0.43 0.37 10 8 0.01 0.01 0.01 -0.01 0.00 0.00 0.02 0.00 -0.01 11 1 0.00 -0.02 -0.07 0.01 0.01 0.00 0.00 0.02 0.07 12 1 -0.41 -0.15 0.06 0.03 -0.10 -0.02 0.08 0.14 0.02 13 1 -0.38 -0.21 0.06 -0.21 -0.10 0.00 0.00 0.03 0.04 14 1 -0.27 0.08 0.07 -0.08 -0.01 0.06 0.08 -0.05 -0.04 15 1 0.26 -0.07 -0.03 -0.42 0.27 0.03 0.09 0.03 -0.01 16 6 -0.02 -0.02 -0.02 0.00 -0.03 0.00 -0.03 0.00 -0.04 17 6 0.00 0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.01 18 1 0.01 0.01 0.00 -0.04 0.03 -0.01 0.01 0.00 0.00 19 1 -0.01 -0.03 -0.01 -0.03 0.03 0.00 -0.02 -0.04 -0.01 20 1 0.00 -0.05 -0.03 0.01 0.02 0.00 0.00 -0.04 -0.04 21 6 0.01 0.02 0.01 -0.01 0.00 0.00 0.01 0.01 0.02 22 1 -0.05 -0.02 -0.02 0.03 0.02 0.02 -0.03 -0.02 -0.04 23 1 0.00 -0.07 -0.04 0.00 -0.01 0.01 -0.02 -0.01 -0.09 24 1 -0.02 -0.04 0.00 0.02 0.00 0.00 -0.06 -0.02 0.01 25 6 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.01 26 1 -0.01 -0.03 0.05 0.03 0.00 -0.02 -0.02 0.00 0.04 27 1 0.00 0.00 0.00 -0.01 -0.06 -0.02 0.00 -0.04 -0.01 28 1 -0.01 0.01 0.02 -0.02 -0.01 -0.04 -0.06 -0.02 0.03 29 1 -0.20 0.01 0.00 0.05 -0.61 -0.01 -0.40 -0.21 0.00 30 1 0.19 0.06 -0.05 0.03 -0.04 -0.04 0.08 0.05 -0.06 31 1 -0.06 0.02 0.02 0.26 0.21 -0.01 0.35 0.15 -0.01 52 53 54 A A A Frequencies -- 1394.6595 1398.1777 1404.6441 Red. masses -- 1.3695 1.2776 1.3170 Frc consts -- 1.5695 1.4716 1.5309 IR Inten -- 1.6620 11.7769 23.0999 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.03 0.02 0.00 0.03 0.00 0.00 2 6 0.00 -0.02 -0.01 -0.03 0.02 0.00 -0.01 0.00 0.02 3 6 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.04 -0.01 0.00 4 6 0.08 0.03 -0.01 0.02 0.02 0.00 -0.05 -0.01 0.01 5 6 -0.02 0.01 0.05 0.00 -0.02 0.02 0.01 -0.03 -0.04 6 6 0.09 -0.05 -0.02 0.03 -0.02 -0.01 -0.05 0.03 0.00 7 1 -0.29 0.17 0.03 -0.10 0.06 0.01 0.23 -0.11 -0.03 8 1 -0.26 0.14 0.06 -0.14 0.08 0.02 0.06 -0.03 -0.03 9 1 -0.23 -0.02 -0.35 -0.10 0.06 -0.16 0.15 0.09 0.23 10 8 -0.01 0.00 0.01 -0.01 0.01 0.01 0.01 0.00 0.00 11 1 -0.01 0.00 -0.01 0.00 -0.02 -0.08 0.00 -0.01 -0.03 12 1 -0.26 -0.11 0.02 -0.07 -0.07 0.00 0.19 0.08 -0.01 13 1 -0.20 -0.11 0.05 -0.04 -0.02 0.00 0.09 0.07 -0.02 14 1 -0.12 0.05 0.03 -0.04 0.01 0.02 0.01 0.01 -0.02 15 1 0.09 -0.05 -0.01 -0.02 0.00 0.00 -0.18 0.10 0.02 16 6 0.00 0.02 -0.02 0.01 -0.03 0.00 0.00 0.00 -0.03 17 6 0.03 -0.06 0.02 -0.04 0.09 -0.02 0.01 -0.03 0.02 18 1 -0.15 0.15 -0.13 0.23 -0.25 0.22 -0.05 0.09 -0.08 19 1 -0.15 0.19 0.05 0.22 -0.35 -0.10 -0.08 0.09 0.03 20 1 -0.02 0.26 -0.10 0.03 -0.37 0.14 -0.02 0.11 -0.08 21 6 0.01 0.01 0.01 0.04 0.06 0.04 0.03 0.04 0.04 22 1 -0.03 -0.02 -0.05 -0.23 -0.10 -0.18 -0.16 -0.08 -0.19 23 1 -0.01 -0.02 -0.06 -0.04 -0.26 -0.19 -0.05 -0.16 -0.21 24 1 -0.04 -0.04 0.00 -0.16 -0.28 -0.04 -0.15 -0.22 -0.02 25 6 0.00 -0.01 0.06 0.00 0.01 0.00 0.00 -0.01 0.09 26 1 0.07 0.12 -0.19 0.04 -0.03 -0.01 0.12 0.19 -0.31 27 1 -0.07 0.06 -0.21 -0.02 -0.05 -0.02 -0.11 0.06 -0.32 28 1 0.04 -0.06 -0.22 0.00 0.01 -0.01 0.04 -0.10 -0.36 29 1 -0.05 0.06 -0.01 0.09 -0.03 -0.01 0.02 -0.02 0.02 30 1 -0.18 -0.06 0.04 -0.21 -0.10 0.03 0.04 0.01 0.02 31 1 0.03 -0.02 0.00 -0.04 -0.03 0.00 -0.20 -0.05 0.02 55 56 57 A A A Frequencies -- 1408.1754 1430.5433 1439.6598 Red. masses -- 1.5388 1.2375 1.6339 Frc consts -- 1.7978 1.4921 1.9952 IR Inten -- 6.9436 8.4634 6.7357 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.00 0.00 0.00 0.01 0.03 0.05 0.00 2 6 0.09 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 3 6 -0.09 0.06 0.02 0.00 -0.01 0.00 0.02 0.00 0.00 4 6 0.01 -0.05 -0.02 0.00 0.01 0.00 0.03 -0.04 0.00 5 6 0.03 0.10 0.05 0.00 -0.01 0.00 -0.08 0.17 -0.08 6 6 -0.03 0.01 0.00 0.00 0.00 0.00 0.03 -0.07 0.01 7 1 -0.04 0.01 0.00 0.02 -0.01 -0.01 -0.10 -0.06 0.03 8 1 0.28 -0.19 0.01 -0.04 0.02 0.01 -0.10 -0.04 0.12 9 1 -0.11 -0.38 -0.21 0.00 0.04 0.00 0.19 -0.41 0.41 10 8 0.00 -0.02 -0.01 0.00 0.00 0.00 0.03 -0.04 -0.02 11 1 0.00 0.04 0.14 0.00 -0.01 -0.02 0.02 0.13 0.46 12 1 -0.03 -0.02 -0.02 -0.01 0.00 0.00 0.06 0.21 -0.01 13 1 0.09 -0.01 -0.05 -0.03 0.00 0.02 -0.26 -0.16 0.09 14 1 0.39 -0.20 -0.06 -0.06 0.03 -0.01 -0.03 0.00 0.08 15 1 0.21 -0.12 -0.01 -0.01 0.02 0.01 -0.14 -0.05 0.02 16 6 -0.02 -0.01 -0.03 0.01 0.01 -0.02 0.01 0.00 0.01 17 6 -0.01 0.02 0.01 -0.03 0.06 -0.01 0.00 0.01 -0.01 18 1 0.07 -0.04 0.02 0.18 -0.15 0.12 -0.02 -0.04 0.06 19 1 0.00 -0.08 -0.02 0.17 -0.22 -0.06 0.02 -0.06 -0.02 20 1 0.00 -0.11 -0.04 0.01 -0.26 0.08 0.01 0.01 0.04 21 6 0.02 0.02 0.03 -0.05 -0.06 -0.04 0.00 0.00 0.00 22 1 -0.04 -0.03 -0.10 0.25 0.11 0.20 0.00 0.00 -0.02 23 1 -0.04 -0.02 -0.15 0.05 0.25 0.25 0.00 0.00 0.01 24 1 -0.12 -0.10 0.00 0.24 0.30 0.03 0.01 -0.03 0.00 25 6 0.01 0.00 0.04 -0.01 -0.02 0.09 0.00 0.00 0.00 26 1 0.03 0.07 -0.08 0.11 0.17 -0.28 0.01 0.00 -0.02 27 1 -0.04 0.00 -0.12 -0.11 0.07 -0.30 0.00 -0.01 -0.01 28 1 -0.02 -0.04 -0.11 0.07 -0.08 -0.32 0.00 0.00 -0.01 29 1 -0.30 0.02 0.03 -0.12 0.00 0.00 0.07 0.01 -0.01 30 1 0.26 0.11 -0.10 -0.02 -0.01 0.00 -0.26 -0.14 -0.04 31 1 0.19 0.00 -0.02 -0.03 -0.01 0.01 -0.01 -0.13 0.00 58 59 60 A A A Frequencies -- 1473.3586 1482.9684 1485.4231 Red. masses -- 1.0847 1.0805 1.0741 Frc consts -- 1.3873 1.4000 1.3964 IR Inten -- 3.9382 5.8914 1.8352 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.02 -0.03 -0.03 -0.01 0.00 0.01 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 0.01 -0.01 -0.02 0.02 0.02 0.04 -0.03 4 6 -0.01 0.02 0.02 0.01 -0.02 -0.01 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 6 6 0.03 0.05 -0.04 0.00 -0.02 0.01 0.00 0.02 -0.01 7 1 -0.30 -0.50 -0.04 0.06 0.14 0.02 -0.05 -0.14 -0.02 8 1 -0.04 -0.17 0.56 0.02 0.03 -0.15 -0.01 -0.04 0.14 9 1 0.00 0.00 0.00 0.01 -0.05 0.01 0.00 0.05 -0.02 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.03 0.00 0.01 0.03 0.00 -0.01 -0.05 12 1 0.16 -0.24 0.01 -0.08 0.16 -0.01 -0.04 0.04 0.00 13 1 0.01 -0.08 -0.29 -0.02 0.03 0.17 0.02 0.04 0.05 14 1 0.01 0.04 -0.14 0.02 0.05 -0.25 -0.04 -0.09 0.42 15 1 0.09 0.11 0.00 0.13 0.23 0.01 -0.19 -0.40 -0.01 16 6 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 -0.01 -0.01 -0.02 -0.02 -0.01 -0.02 18 1 -0.01 0.01 -0.01 -0.12 0.06 -0.02 -0.10 0.10 -0.10 19 1 0.04 0.01 0.01 0.21 0.01 0.03 0.28 0.09 0.06 20 1 0.00 0.00 0.04 0.03 0.03 0.24 0.03 -0.01 0.28 21 6 0.00 0.00 0.00 0.02 -0.02 0.00 0.01 -0.02 0.01 22 1 -0.02 0.00 0.04 0.05 0.04 0.19 0.17 0.06 0.02 23 1 0.00 -0.02 -0.01 -0.06 0.03 -0.23 -0.07 0.18 -0.20 24 1 -0.02 0.04 0.01 -0.28 0.17 0.03 -0.21 0.02 0.01 25 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 0.02 0.00 26 1 0.02 -0.02 0.01 0.20 -0.15 -0.03 0.13 0.01 -0.13 27 1 -0.01 0.01 -0.02 -0.07 -0.12 -0.13 -0.04 -0.30 -0.02 28 1 0.03 0.01 0.01 0.06 0.06 0.13 -0.22 -0.04 0.09 29 1 0.01 0.06 0.00 -0.02 0.01 0.00 0.01 0.01 0.00 30 1 -0.02 0.06 0.20 -0.04 0.08 0.38 0.04 0.00 -0.09 31 1 -0.12 0.16 -0.01 -0.17 0.34 -0.02 0.03 -0.08 0.00 61 62 63 A A A Frequencies -- 1490.4233 1490.8903 1493.9661 Red. masses -- 1.0613 1.0574 1.0817 Frc consts -- 1.3890 1.3848 1.4224 IR Inten -- 0.9803 5.3618 1.9064 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.01 -0.02 -0.02 0.00 0.01 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 3 6 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.02 -0.02 0.01 -0.03 -0.02 0.01 -0.04 -0.04 5 6 0.01 -0.01 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 6 6 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.03 -0.02 7 1 -0.04 -0.11 -0.01 -0.04 -0.06 0.00 -0.10 -0.23 -0.02 8 1 0.01 -0.04 0.11 0.01 -0.03 0.06 0.00 -0.07 0.24 9 1 -0.01 0.03 -0.03 0.00 -0.01 -0.02 -0.01 0.02 -0.07 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 11 1 0.00 -0.01 -0.04 0.00 -0.01 -0.02 -0.01 -0.02 -0.07 12 1 -0.10 0.19 -0.01 -0.13 0.23 -0.01 -0.21 0.40 -0.02 13 1 0.02 0.07 0.21 0.00 0.07 0.25 0.02 0.14 0.45 14 1 -0.01 -0.04 0.14 0.02 0.00 -0.06 0.03 -0.03 0.04 15 1 -0.08 -0.14 0.00 0.06 0.04 0.00 -0.07 -0.02 0.00 16 6 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 17 6 0.04 0.02 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.02 18 1 -0.16 -0.19 0.35 -0.07 0.08 -0.07 0.22 0.02 -0.15 19 1 -0.34 -0.29 -0.14 0.20 0.06 0.04 -0.05 0.13 0.04 20 1 -0.02 0.23 -0.15 0.03 -0.02 0.20 -0.02 -0.15 -0.19 21 6 -0.02 0.00 0.01 -0.02 0.02 0.01 0.02 0.00 -0.02 22 1 0.14 0.02 -0.22 0.03 -0.02 -0.28 -0.20 -0.04 0.26 23 1 0.00 0.17 0.05 0.05 0.05 0.19 0.02 -0.23 0.00 24 1 0.10 -0.19 -0.03 0.26 -0.24 -0.03 -0.07 0.21 0.02 25 6 -0.02 0.01 0.00 0.03 -0.01 0.00 -0.01 -0.01 0.00 26 1 0.18 -0.16 0.00 -0.30 0.29 -0.01 -0.01 -0.05 0.06 27 1 -0.06 -0.04 -0.13 0.10 0.04 0.24 0.00 0.14 -0.03 28 1 0.13 0.08 0.12 -0.27 -0.14 -0.19 0.16 0.04 -0.01 29 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.03 -0.02 0.00 30 1 0.04 0.07 0.17 -0.02 0.05 0.22 0.00 -0.02 -0.07 31 1 -0.08 0.17 -0.01 -0.08 0.23 -0.01 0.02 -0.07 0.00 64 65 66 A A A Frequencies -- 1507.0516 1514.0731 1517.1305 Red. masses -- 1.0897 1.0569 1.0644 Frc consts -- 1.4582 1.4275 1.4434 IR Inten -- 1.2147 6.5350 4.7596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.03 0.00 -0.01 -0.01 -0.01 0.00 0.01 2 6 -0.02 0.00 0.01 0.00 0.00 0.00 0.02 0.00 0.00 3 6 0.00 -0.04 0.02 0.01 0.01 -0.01 0.00 0.01 0.00 4 6 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 7 1 -0.03 -0.12 -0.02 -0.01 0.02 0.01 0.00 -0.01 0.00 8 1 0.00 -0.03 0.12 0.00 0.01 -0.03 0.01 0.00 0.00 9 1 -0.01 0.02 -0.05 0.01 0.01 0.01 0.00 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 -0.01 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 -0.01 12 1 -0.07 0.13 -0.01 0.02 -0.04 0.00 0.02 -0.01 0.00 13 1 0.00 0.04 0.15 -0.01 -0.01 -0.04 0.01 0.01 -0.01 14 1 -0.03 0.11 -0.35 -0.04 -0.02 0.16 0.02 -0.03 0.07 15 1 0.15 0.35 0.01 -0.09 -0.14 0.00 -0.07 -0.07 0.00 16 6 0.01 -0.01 0.01 0.01 -0.04 0.01 -0.03 -0.01 -0.03 17 6 0.01 0.00 -0.02 0.00 0.01 0.00 0.00 -0.02 -0.03 18 1 -0.18 -0.02 0.12 -0.01 -0.03 0.06 -0.31 0.12 0.01 19 1 0.03 -0.10 -0.04 -0.03 -0.06 -0.03 0.32 -0.02 0.03 20 1 0.02 0.13 0.14 -0.01 0.02 -0.01 0.06 0.11 0.43 21 6 0.00 -0.01 0.02 0.01 -0.02 0.01 0.00 0.02 0.00 22 1 0.23 0.07 -0.10 0.22 0.09 0.08 -0.15 -0.06 -0.08 23 1 -0.06 0.24 -0.18 -0.09 0.20 -0.31 0.06 -0.13 0.19 24 1 -0.16 -0.09 -0.01 -0.33 0.04 0.01 0.21 -0.05 -0.01 25 6 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.03 -0.02 0.01 26 1 -0.03 0.02 0.01 -0.34 0.11 0.20 0.06 -0.20 0.17 27 1 0.01 0.00 0.04 0.10 0.49 0.15 -0.04 0.31 -0.16 28 1 -0.02 -0.01 -0.02 0.25 0.00 -0.27 0.43 0.13 0.00 29 1 0.07 0.01 0.00 0.01 0.01 0.00 -0.08 0.00 0.00 30 1 0.05 -0.08 -0.40 -0.01 0.03 0.11 0.05 -0.01 -0.11 31 1 0.14 -0.38 0.02 -0.01 0.12 -0.01 0.07 -0.08 0.00 67 68 69 A A A Frequencies -- 1525.1089 2987.8403 3022.2504 Red. masses -- 1.0613 1.0820 1.0793 Frc consts -- 1.4544 5.6908 5.8083 IR Inten -- 16.5391 22.0862 23.1299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.01 0.00 -0.01 0.00 0.00 -0.08 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.03 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 7 1 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 0.14 8 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.05 -0.08 -0.04 9 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.78 0.01 -0.42 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.28 13 1 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.15 0.25 -0.09 14 1 -0.02 0.02 -0.04 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 15 1 0.00 0.05 0.00 -0.01 0.00 -0.08 0.00 0.00 -0.01 16 6 -0.04 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.02 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.32 0.09 -0.31 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.07 0.29 0.11 0.00 0.00 -0.02 0.00 0.00 0.00 20 1 -0.01 -0.31 -0.14 -0.01 0.00 0.00 0.00 0.00 0.00 21 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.26 0.05 -0.34 0.00 -0.01 0.00 0.00 0.00 0.00 23 1 -0.02 0.33 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 24 1 0.05 -0.30 -0.04 0.00 0.01 -0.03 0.00 0.00 0.00 25 6 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.14 -0.20 0.08 0.01 0.01 0.01 0.00 0.00 0.00 27 1 -0.05 0.07 -0.16 -0.03 0.00 0.01 0.00 0.00 0.00 28 1 0.23 0.11 0.11 0.01 -0.02 0.00 0.00 0.00 0.00 29 1 0.03 0.00 0.00 0.05 -0.02 0.99 0.00 0.00 0.00 30 1 -0.04 -0.01 0.04 -0.01 0.01 0.00 0.00 0.00 0.00 31 1 -0.01 0.01 0.00 0.00 0.00 -0.09 0.00 0.00 -0.01 70 71 72 A A A Frequencies -- 3030.0950 3037.5689 3038.6854 Red. masses -- 1.0363 1.0636 1.0365 Frc consts -- 5.6057 5.7821 5.6389 IR Inten -- 21.2527 49.9298 17.7146 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.02 -0.05 -0.03 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 0.00 0.00 7 1 0.00 0.00 0.02 -0.02 0.01 -0.29 0.00 0.00 -0.04 8 1 0.00 -0.01 0.00 0.09 0.14 0.06 0.01 0.01 0.00 9 1 0.01 0.00 0.00 -0.29 -0.01 0.15 -0.01 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 -0.01 0.00 0.00 0.00 12 1 0.00 0.00 -0.02 0.05 0.01 0.57 0.00 0.00 0.04 13 1 0.01 -0.02 0.01 -0.32 0.53 -0.19 -0.02 0.04 -0.01 14 1 0.01 0.01 0.00 -0.05 -0.09 -0.03 0.01 0.02 0.01 15 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.02 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.17 -0.34 -0.29 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 19 1 -0.10 -0.17 0.64 0.00 -0.01 0.02 -0.01 -0.01 0.05 20 1 0.52 0.05 -0.09 0.02 0.00 0.00 0.03 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.02 22 1 0.03 -0.06 0.01 -0.02 0.04 -0.01 0.09 -0.20 0.04 23 1 -0.08 0.00 0.03 0.03 0.00 -0.01 -0.25 0.00 0.09 24 1 0.00 0.02 -0.09 0.00 -0.01 0.04 0.01 0.06 -0.31 25 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.04 26 1 0.05 0.05 0.04 0.02 0.02 0.01 -0.27 -0.31 -0.24 27 1 -0.09 0.01 0.03 -0.04 0.00 0.01 0.55 -0.06 -0.16 28 1 0.02 -0.07 0.01 0.01 -0.02 0.00 -0.13 0.40 -0.09 29 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.03 30 1 -0.02 0.04 -0.02 0.00 0.00 0.00 -0.02 0.03 -0.01 31 1 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 0.09 73 74 75 A A A Frequencies -- 3043.3231 3052.0683 3058.5663 Red. masses -- 1.0377 1.0660 1.0636 Frc consts -- 5.6627 5.8507 5.8622 IR Inten -- 13.8818 49.9816 7.1779 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 -0.01 0.00 0.01 -0.01 0.01 0.03 -0.04 4 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 -0.01 0.03 5 6 0.00 0.00 0.00 0.02 0.00 -0.01 -0.01 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.04 -0.05 -0.01 -0.01 0.01 7 1 0.00 0.00 0.01 0.05 -0.05 0.76 -0.01 0.01 -0.14 8 1 -0.01 -0.01 0.00 -0.23 -0.36 -0.16 0.07 0.12 0.05 9 1 0.01 0.00 -0.01 -0.25 0.00 0.13 0.06 0.00 -0.03 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 -0.05 0.01 0.00 0.07 -0.02 -0.01 -0.28 13 1 0.01 -0.02 0.01 -0.12 0.20 -0.07 -0.06 0.10 -0.03 14 1 -0.06 -0.10 -0.04 -0.06 -0.10 -0.04 -0.23 -0.39 -0.14 15 1 0.01 0.00 0.10 0.01 0.00 0.12 0.07 0.00 0.68 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 -0.03 -0.07 -0.06 0.00 0.00 0.00 0.01 0.01 0.01 19 1 -0.02 -0.04 0.12 0.00 0.00 -0.01 0.00 0.00 0.01 20 1 0.09 0.01 -0.02 -0.01 0.00 0.00 0.02 0.00 0.00 21 6 -0.02 -0.02 -0.03 0.00 0.00 0.00 0.01 0.00 0.01 22 1 -0.16 0.36 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.46 0.00 -0.16 -0.02 0.00 0.01 -0.07 0.00 0.03 24 1 -0.01 -0.11 0.57 0.00 0.00 -0.02 0.00 0.02 -0.11 25 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 26 1 -0.14 -0.16 -0.13 0.00 0.00 0.00 0.03 0.04 0.03 27 1 0.28 -0.03 -0.08 0.01 0.00 0.00 -0.03 0.00 0.01 28 1 -0.07 0.21 -0.04 -0.01 0.02 0.00 -0.01 0.04 -0.01 29 1 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.02 30 1 -0.02 0.03 -0.01 -0.01 0.02 -0.01 0.10 -0.17 0.07 31 1 0.00 0.00 0.05 -0.01 0.00 -0.16 -0.02 0.00 -0.29 76 77 78 A A A Frequencies -- 3061.6089 3076.8943 3098.6382 Red. masses -- 1.0628 1.0975 1.1002 Frc consts -- 5.8696 6.1216 6.2239 IR Inten -- 18.7162 32.0939 17.3484 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.05 0.00 0.00 0.00 0.01 -0.02 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 -0.01 0.02 0.01 0.02 -0.01 0.00 0.00 0.00 4 6 0.00 0.01 -0.01 -0.03 0.04 -0.07 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 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.04 -0.05 -0.06 7 1 0.00 0.00 0.03 0.00 0.00 0.01 0.03 -0.04 0.46 8 1 0.07 0.12 0.05 -0.04 -0.07 -0.03 0.41 0.64 0.26 9 1 -0.01 0.00 0.01 -0.01 0.00 0.01 0.01 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 0.01 0.15 0.04 0.02 0.66 0.00 0.00 0.03 13 1 0.04 -0.07 0.02 0.31 -0.51 0.17 0.01 -0.02 0.01 14 1 0.09 0.16 0.06 -0.17 -0.28 -0.10 -0.02 -0.03 -0.01 15 1 -0.03 0.00 -0.26 0.02 0.00 0.17 0.00 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 18 1 0.01 0.02 0.02 0.00 0.00 0.00 -0.04 -0.09 -0.07 19 1 -0.01 -0.02 0.06 0.00 0.00 -0.01 0.02 0.04 -0.14 20 1 0.03 0.00 -0.01 0.01 0.00 0.00 0.04 0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.01 0.03 -0.01 0.00 0.01 0.00 23 1 0.02 0.00 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 24 1 0.00 -0.01 0.06 0.00 0.01 -0.06 0.00 0.00 0.00 25 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.02 -0.02 -0.01 0.01 0.01 0.01 0.01 0.01 0.01 27 1 0.12 -0.01 -0.04 -0.02 0.00 0.01 0.02 0.00 -0.01 28 1 -0.02 0.06 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 29 1 0.00 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.01 30 1 0.23 -0.40 0.15 -0.01 0.02 -0.01 -0.14 0.25 -0.08 31 1 -0.06 -0.01 -0.75 0.00 0.00 0.02 0.00 0.00 -0.01 79 80 81 A A A Frequencies -- 3100.2338 3102.6061 3104.9323 Red. masses -- 1.1017 1.1034 1.1027 Frc consts -- 6.2388 6.2582 6.2636 IR Inten -- 9.4158 16.5029 5.1100 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 -0.02 0.03 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 -0.01 -0.03 -0.04 -0.05 0.01 0.01 0.02 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 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.02 7 1 0.00 0.00 -0.05 0.00 0.00 0.02 0.01 -0.01 0.17 8 1 -0.05 -0.08 -0.03 0.01 0.02 0.01 0.08 0.12 0.05 9 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 0.01 0.00 0.16 0.00 0.00 -0.03 13 1 0.00 0.00 0.00 0.03 -0.04 0.01 0.00 0.01 0.00 14 1 0.04 0.07 0.02 0.30 0.50 0.16 -0.09 -0.15 -0.05 15 1 0.00 0.00 0.04 0.04 -0.01 0.50 -0.01 0.00 -0.16 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.06 -0.01 0.06 0.01 0.01 -0.01 -0.02 -0.02 -0.03 18 1 -0.05 -0.08 -0.05 -0.01 -0.03 -0.03 0.13 0.27 0.22 19 1 0.08 0.16 -0.58 -0.01 -0.02 0.09 -0.03 -0.05 0.18 20 1 0.69 0.06 -0.10 -0.15 -0.01 0.02 0.12 0.01 -0.03 21 6 0.01 0.00 -0.02 -0.02 0.02 -0.01 0.00 -0.01 0.01 22 1 0.01 -0.02 0.00 0.09 -0.21 0.04 -0.03 0.06 -0.01 23 1 -0.14 0.00 0.05 0.15 0.01 -0.05 0.07 0.00 -0.02 24 1 0.00 -0.03 0.15 -0.01 -0.01 0.09 0.00 0.02 -0.12 25 6 0.02 0.00 0.00 0.04 -0.02 0.00 0.06 0.01 0.01 26 1 -0.06 -0.08 -0.06 -0.07 -0.09 -0.07 -0.24 -0.29 -0.23 27 1 -0.14 0.02 0.04 -0.33 0.03 0.11 -0.43 0.05 0.14 28 1 -0.02 0.09 -0.02 -0.08 0.26 -0.06 -0.02 0.12 -0.02 29 1 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.01 30 1 0.03 -0.05 0.02 -0.03 0.05 -0.02 0.20 -0.34 0.12 31 1 0.00 0.00 -0.02 0.00 0.00 -0.04 0.02 0.01 0.28 82 83 84 A A A Frequencies -- 3109.9337 3112.1146 3118.8050 Red. masses -- 1.1019 1.1011 1.1003 Frc consts -- 6.2790 6.2836 6.3058 IR Inten -- 50.7101 54.0039 18.0665 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.03 -0.01 0.01 -0.02 0.02 -0.04 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 0.00 0.00 0.00 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 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 7 1 0.01 -0.01 0.13 0.00 0.00 0.06 0.00 0.01 -0.10 8 1 0.05 0.08 0.03 0.02 0.03 0.01 -0.02 -0.03 -0.01 9 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 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 0.00 0.00 0.07 0.00 0.00 0.04 0.00 0.00 -0.02 13 1 0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.09 0.16 0.05 0.10 0.17 0.06 -0.01 -0.01 0.00 15 1 0.02 -0.01 0.21 0.01 -0.01 0.15 0.00 0.00 -0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.02 -0.02 -0.03 -0.03 -0.01 0.00 -0.04 -0.04 -0.04 18 1 0.13 0.28 0.23 0.06 0.14 0.11 0.23 0.47 0.38 19 1 -0.03 -0.05 0.17 0.01 0.02 -0.07 -0.04 -0.06 0.18 20 1 0.12 0.01 -0.03 0.28 0.02 -0.04 0.28 0.02 -0.05 21 6 0.03 0.01 -0.05 -0.04 -0.01 0.05 0.00 0.00 0.00 22 1 0.04 -0.07 0.00 -0.02 0.02 0.01 -0.01 0.03 0.00 23 1 -0.41 0.00 0.13 0.55 0.00 -0.17 0.01 0.00 0.00 24 1 0.00 -0.08 0.42 0.00 0.09 -0.45 0.00 0.01 -0.03 25 6 -0.04 0.00 -0.01 -0.04 0.00 -0.01 0.01 -0.01 0.00 26 1 0.12 0.15 0.12 0.13 0.16 0.13 0.01 0.00 0.01 27 1 0.27 -0.03 -0.08 0.29 -0.03 -0.10 -0.04 0.00 0.01 28 1 0.05 -0.17 0.04 0.04 -0.16 0.03 -0.03 0.09 -0.02 29 1 0.00 0.00 0.07 0.00 0.00 0.02 0.00 0.00 -0.04 30 1 0.13 -0.22 0.08 0.09 -0.16 0.05 -0.28 0.48 -0.16 31 1 0.02 0.01 0.27 0.01 0.00 0.16 -0.02 -0.01 -0.32 85 86 87 A A A Frequencies -- 3123.2395 3128.2605 3898.8691 Red. masses -- 1.1018 1.0994 1.0664 Frc consts -- 6.3322 6.3386 9.5510 IR Inten -- 12.0387 27.9388 32.4901 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 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 -0.02 -0.01 -0.02 -0.02 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 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 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 -0.47 0.84 -0.28 12 1 0.00 0.00 0.03 0.00 0.00 0.02 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 0.05 0.09 0.03 0.14 0.23 0.08 0.00 0.00 0.00 15 1 0.01 0.00 0.16 0.01 0.00 0.12 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 -0.01 -0.01 -0.02 -0.02 0.00 0.00 0.00 19 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 20 1 -0.01 0.00 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.05 -0.07 0.02 0.00 0.00 0.00 22 1 -0.01 0.02 0.00 -0.33 0.77 -0.13 0.00 0.00 0.00 23 1 -0.01 0.00 0.00 -0.30 -0.02 0.11 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.01 0.04 -0.27 0.00 0.00 0.00 25 6 0.00 0.09 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 26 1 -0.34 -0.37 -0.31 0.01 0.02 0.01 0.00 0.00 0.00 27 1 0.07 0.01 -0.02 -0.03 0.00 0.01 0.00 0.00 0.00 28 1 0.23 -0.70 0.16 -0.02 0.06 -0.02 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 30 1 -0.05 0.08 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.01 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 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 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 1 and mass 1.00783 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 -- 909.792382659.969142855.18085 X 0.99994 -0.00432 -0.00977 Y 0.00416 0.99987 -0.01585 Z 0.00984 0.01581 0.99983 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09520 0.03256 0.03034 Rotational constants (GHZ): 1.98368 0.67848 0.63209 Zero-point vibrational energy 757977.2 (Joules/Mol) 181.16089 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.51 121.02 266.70 283.00 326.33 (Kelvin) 354.68 392.87 430.55 444.21 484.81 500.12 519.92 557.58 572.63 587.97 639.19 694.08 717.29 768.32 989.53 1118.81 1131.60 1210.42 1218.71 1331.65 1345.66 1358.45 1365.01 1367.20 1381.85 1432.75 1488.00 1498.85 1512.13 1531.33 1567.05 1584.01 1645.46 1664.67 1726.98 1751.49 1810.07 1814.88 1828.03 1841.23 1888.50 1915.16 1928.89 1977.70 1989.35 1990.64 2006.60 2011.66 2020.97 2026.05 2058.23 2071.35 2119.83 2133.66 2137.19 2144.38 2145.06 2149.48 2168.31 2178.41 2182.81 2194.29 4298.83 4348.34 4359.63 4370.38 4371.99 4378.66 4391.24 4400.59 4404.97 4426.96 4458.24 4460.54 4463.95 4467.30 4474.50 4477.63 4487.26 4493.64 4500.86 5609.60 Zero-point correction= 0.288698 (Hartree/Particle) Thermal correction to Energy= 0.300714 Thermal correction to Enthalpy= 0.301658 Thermal correction to Gibbs Free Energy= 0.251871 Sum of electronic and zero-point Energies= -467.977785 Sum of electronic and thermal Energies= -467.965770 Sum of electronic and thermal Enthalpies= -467.964825 Sum of electronic and thermal Free Energies= -468.014612 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 188.701 48.419 104.786 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.046 Rotational 0.889 2.981 30.314 Vibrational 186.924 42.457 33.425 Vibration 1 0.595 1.979 4.973 Vibration 2 0.601 1.960 3.793 Vibration 3 0.631 1.860 2.274 Vibration 4 0.636 1.844 2.164 Vibration 5 0.650 1.800 1.904 Vibration 6 0.661 1.769 1.755 Vibration 7 0.676 1.723 1.577 Vibration 8 0.692 1.675 1.421 Vibration 9 0.698 1.657 1.369 Vibration 10 0.718 1.602 1.227 Vibration 11 0.725 1.580 1.177 Vibration 12 0.736 1.552 1.116 Vibration 13 0.756 1.497 1.010 Vibration 14 0.764 1.474 0.970 Vibration 15 0.773 1.451 0.931 Vibration 16 0.804 1.374 0.813 Vibration 17 0.839 1.289 0.704 Vibration 18 0.854 1.253 0.662 Vibration 19 0.889 1.175 0.578 Q Log10(Q) Ln(Q) Total Bot 0.140446-115 -115.852490 -266.760216 Total V=0 0.869378D+17 16.939209 39.003970 Vib (Bot) 0.194609-129 -129.710836 -298.670238 Vib (Bot) 1 0.447339D+01 0.650637 1.498146 Vib (Bot) 2 0.244684D+01 0.388606 0.894798 Vib (Bot) 3 0.108151D+01 0.034029 0.078355 Vib (Bot) 4 0.101499D+01 0.006460 0.014875 Vib (Bot) 5 0.869597D+00 -0.060682 -0.139725 Vib (Bot) 6 0.793030D+00 -0.100710 -0.231894 Vib (Bot) 7 0.706650D+00 -0.150796 -0.347220 Vib (Bot) 8 0.635780D+00 -0.196693 -0.452902 Vib (Bot) 9 0.612915D+00 -0.212600 -0.489529 Vib (Bot) 10 0.552120D+00 -0.257967 -0.593990 Vib (Bot) 11 0.531605D+00 -0.274411 -0.631855 Vib (Bot) 12 0.506756D+00 -0.295201 -0.679726 Vib (Bot) 13 0.464079D+00 -0.333408 -0.767701 Vib (Bot) 14 0.448492D+00 -0.348245 -0.801865 Vib (Bot) 15 0.433371D+00 -0.363140 -0.836162 Vib (Bot) 16 0.387802D+00 -0.411389 -0.947259 Vib (Bot) 17 0.345973D+00 -0.460958 -1.061395 Vib (Bot) 18 0.330097D+00 -0.481359 -1.108369 Vib (Bot) 19 0.298367D+00 -0.525249 -1.209430 Vib (V=0) 0.120465D+04 3.080862 7.093947 Vib (V=0) 1 0.500125D+01 0.699078 1.609687 Vib (V=0) 2 0.299741D+01 0.476746 1.097747 Vib (V=0) 3 0.169149D+01 0.228270 0.525612 Vib (V=0) 4 0.163146D+01 0.212576 0.489474 Vib (V=0) 5 0.150309D+01 0.176986 0.407526 Vib (V=0) 6 0.143749D+01 0.157606 0.362902 Vib (V=0) 7 0.136565D+01 0.135340 0.311632 Vib (V=0) 8 0.130884D+01 0.116885 0.269139 Vib (V=0) 9 0.129099D+01 0.110923 0.255409 Vib (V=0) 10 0.124487D+01 0.095125 0.219034 Vib (V=0) 11 0.122980D+01 0.089833 0.206849 Vib (V=0) 12 0.121190D+01 0.083467 0.192189 Vib (V=0) 13 0.118218D+01 0.072683 0.167360 Vib (V=0) 14 0.117167D+01 0.068807 0.158433 Vib (V=0) 15 0.116167D+01 0.065084 0.149861 Vib (V=0) 16 0.113276D+01 0.054140 0.124661 Vib (V=0) 17 0.110803D+01 0.044550 0.102581 Vib (V=0) 18 0.109914D+01 0.041051 0.094524 Vib (V=0) 19 0.108226D+01 0.034330 0.079049 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.766962D+08 7.884774 18.155363 Rotational 0.940963D+06 5.973573 13.754659 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000362 0.000005030 -0.000000348 2 6 -0.000003624 -0.000003014 0.000001638 3 6 -0.000000695 -0.000003321 -0.000000316 4 6 -0.000005674 -0.000007235 -0.000000442 5 6 -0.000000217 -0.000001304 -0.000002108 6 6 -0.000001428 0.000001047 -0.000002484 7 1 -0.000004685 0.000002951 -0.000004576 8 1 -0.000001730 0.000004488 -0.000000974 9 1 -0.000006560 -0.000003137 -0.000001412 10 8 0.000004288 -0.000005198 0.000004448 11 1 -0.000004123 -0.000006159 0.000001105 12 1 -0.000006763 -0.000005648 -0.000002180 13 1 -0.000005604 -0.000009093 0.000000370 14 1 -0.000002061 -0.000006837 -0.000000490 15 1 0.000001926 -0.000003884 0.000003230 16 6 0.000000223 0.000001003 -0.000000475 17 6 0.000002601 0.000005696 -0.000002449 18 1 0.000003811 0.000008856 0.000001445 19 1 0.000000393 0.000009165 -0.000003546 20 1 0.000004375 0.000007829 0.000000391 21 6 -0.000001736 -0.000000002 -0.000000492 22 1 -0.000002282 -0.000003733 -0.000000796 23 1 0.000001407 -0.000000793 -0.000000730 24 1 -0.000003083 -0.000001489 -0.000002375 25 6 0.000007528 0.000001754 0.000001552 26 1 0.000007930 0.000001453 0.000004586 27 1 0.000008382 0.000001102 0.000004380 28 1 0.000005472 -0.000002431 0.000004362 29 1 -0.000003738 0.000001344 -0.000001798 30 1 0.000001178 0.000007358 -0.000000910 31 1 0.000004128 0.000004201 0.000001391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009165 RMS 0.000003961 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005300 RMS 0.000000961 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 --- 0.00122 0.00326 0.00334 0.00390 0.00436 Eigenvalues --- 0.00515 0.00596 0.00610 0.01445 0.01767 Eigenvalues --- 0.03540 0.03701 0.03757 0.03813 0.03955 Eigenvalues --- 0.04052 0.04211 0.04439 0.04489 0.04511 Eigenvalues --- 0.04555 0.04585 0.04623 0.04705 0.04785 Eigenvalues --- 0.04852 0.05010 0.05249 0.05404 0.05790 Eigenvalues --- 0.06734 0.06912 0.07008 0.07185 0.07445 Eigenvalues --- 0.07638 0.08203 0.08733 0.10952 0.11780 Eigenvalues --- 0.11837 0.11896 0.12449 0.12962 0.13658 Eigenvalues --- 0.14211 0.14233 0.14418 0.15379 0.15677 Eigenvalues --- 0.17011 0.17787 0.18231 0.19137 0.21200 Eigenvalues --- 0.21750 0.23930 0.25494 0.26393 0.27890 Eigenvalues --- 0.28253 0.28297 0.28783 0.29249 0.30187 Eigenvalues --- 0.31850 0.31930 0.32885 0.33234 0.33282 Eigenvalues --- 0.33390 0.33428 0.33529 0.33584 0.33653 Eigenvalues --- 0.33659 0.33713 0.33919 0.33936 0.34119 Eigenvalues --- 0.34269 0.34487 0.34569 0.34911 0.35201 Eigenvalues --- 0.38029 0.54694 Angle between quadratic step and forces= 71.79 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90062 0.00000 0.00000 -0.00001 -0.00001 2.90061 R2 2.89207 0.00000 0.00000 0.00000 0.00000 2.89207 R3 2.06112 0.00000 0.00000 0.00000 0.00000 2.06112 R4 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 R5 2.90013 0.00000 0.00000 0.00000 0.00000 2.90013 R6 2.93884 0.00000 0.00000 -0.00001 -0.00001 2.93883 R7 2.08075 0.00000 0.00000 0.00000 0.00000 2.08075 R8 2.88866 0.00000 0.00000 0.00000 0.00000 2.88866 R9 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R10 2.06679 0.00000 0.00000 0.00000 0.00000 2.06679 R11 2.88306 0.00000 0.00000 0.00000 0.00000 2.88306 R12 2.06975 0.00000 0.00000 0.00000 0.00000 2.06975 R13 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 R14 2.87226 0.00000 0.00000 0.00000 0.00000 2.87226 R15 2.07287 0.00000 0.00000 0.00000 0.00000 2.07287 R16 2.69286 0.00000 0.00000 -0.00001 -0.00001 2.69285 R17 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 R18 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R19 1.81682 -0.00001 0.00000 -0.00001 -0.00001 1.81681 R20 2.89862 0.00000 0.00000 -0.00001 -0.00001 2.89861 R21 2.89883 0.00000 0.00000 -0.00001 -0.00001 2.89883 R22 2.89591 0.00000 0.00000 0.00001 0.00001 2.89591 R23 2.06165 0.00000 0.00000 0.00000 0.00000 2.06164 R24 2.06711 0.00000 0.00000 0.00000 0.00000 2.06710 R25 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R26 2.06116 0.00000 0.00000 0.00000 0.00000 2.06116 R27 2.06486 0.00000 0.00000 0.00000 0.00000 2.06486 R28 2.06597 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R30 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R31 2.06254 0.00000 0.00000 0.00000 0.00000 2.06254 A1 1.94787 0.00000 0.00000 0.00000 0.00000 1.94787 A2 1.93158 0.00000 0.00000 -0.00001 -0.00001 1.93158 A3 1.91636 0.00000 0.00000 -0.00001 -0.00001 1.91635 A4 1.89249 0.00000 0.00000 0.00001 0.00001 1.89250 A5 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A6 1.87368 0.00000 0.00000 0.00000 0.00000 1.87369 A7 1.89517 0.00000 0.00000 -0.00001 -0.00001 1.89516 A8 1.99269 0.00000 0.00000 -0.00002 -0.00002 1.99268 A9 1.86600 0.00000 0.00000 0.00002 0.00002 1.86602 A10 1.97700 0.00000 0.00000 0.00000 0.00000 1.97700 A11 1.87696 0.00000 0.00000 0.00001 0.00001 1.87696 A12 1.84884 0.00000 0.00000 0.00001 0.00001 1.84885 A13 1.94750 0.00000 0.00000 -0.00001 -0.00001 1.94750 A14 1.93934 0.00000 0.00000 0.00000 0.00000 1.93934 A15 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A16 1.90880 0.00000 0.00000 0.00000 0.00000 1.90880 A17 1.89229 0.00000 0.00000 0.00001 0.00001 1.89230 A18 1.87160 0.00000 0.00000 0.00000 0.00000 1.87160 A19 1.94522 0.00000 0.00000 0.00000 0.00000 1.94522 A20 1.92029 0.00000 0.00000 0.00000 0.00000 1.92030 A21 1.92789 0.00000 0.00000 -0.00001 -0.00001 1.92789 A22 1.89327 0.00000 0.00000 0.00001 0.00001 1.89328 A23 1.91362 0.00000 0.00000 0.00000 0.00000 1.91362 A24 1.86135 0.00000 0.00000 0.00000 0.00000 1.86135 A25 1.92929 0.00000 0.00000 -0.00001 -0.00001 1.92928 A26 1.91304 0.00000 0.00000 0.00000 0.00000 1.91304 A27 1.94383 0.00000 0.00000 0.00001 0.00001 1.94383 A28 1.90703 0.00000 0.00000 0.00000 0.00000 1.90702 A29 1.86225 0.00000 0.00000 0.00000 0.00000 1.86224 A30 1.90751 0.00000 0.00000 0.00001 0.00001 1.90752 A31 1.95832 0.00000 0.00000 -0.00001 -0.00001 1.95831 A32 1.91197 0.00000 0.00000 0.00001 0.00001 1.91198 A33 1.92722 0.00000 0.00000 0.00000 0.00000 1.92722 A34 1.88826 0.00000 0.00000 0.00000 0.00000 1.88825 A35 1.90097 0.00000 0.00000 0.00000 0.00000 1.90097 A36 1.87483 0.00000 0.00000 0.00000 0.00000 1.87483 A37 1.89809 0.00000 0.00000 0.00001 0.00001 1.89810 A38 1.92281 0.00000 0.00000 0.00001 0.00001 1.92282 A39 1.91164 0.00000 0.00000 -0.00001 -0.00001 1.91163 A40 1.95407 0.00000 0.00000 -0.00001 -0.00001 1.95406 A41 1.87741 0.00000 0.00000 0.00000 0.00000 1.87740 A42 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A43 1.89954 0.00000 0.00000 0.00001 0.00001 1.89955 A44 1.95229 0.00000 0.00000 0.00001 0.00001 1.95230 A45 1.93922 0.00000 0.00000 0.00000 0.00000 1.93922 A46 1.91948 0.00000 0.00000 -0.00001 -0.00001 1.91947 A47 1.88922 0.00000 0.00000 0.00000 0.00000 1.88922 A48 1.87714 0.00000 0.00000 0.00000 0.00000 1.87714 A49 1.88408 0.00000 0.00000 0.00000 0.00000 1.88408 A50 1.95806 0.00000 0.00000 -0.00001 -0.00001 1.95804 A51 1.92324 0.00000 0.00000 0.00000 0.00000 1.92324 A52 1.93392 0.00000 0.00000 0.00000 0.00000 1.93391 A53 1.87513 0.00000 0.00000 0.00001 0.00001 1.87514 A54 1.88818 0.00000 0.00000 0.00000 0.00000 1.88818 A55 1.88269 0.00000 0.00000 0.00001 0.00001 1.88270 A56 1.94801 0.00000 0.00000 0.00000 0.00000 1.94800 A57 1.91722 0.00000 0.00000 0.00000 0.00000 1.91722 A58 1.94861 0.00000 0.00000 0.00001 0.00001 1.94862 A59 1.88023 0.00000 0.00000 0.00000 0.00000 1.88023 A60 1.88879 0.00000 0.00000 0.00000 0.00000 1.88879 A61 1.87833 0.00000 0.00000 -0.00001 -0.00001 1.87832 D1 0.98659 0.00000 0.00000 0.00002 0.00002 0.98661 D2 -3.07244 0.00000 0.00000 0.00000 0.00000 -3.07244 D3 -1.03381 0.00000 0.00000 0.00001 0.00001 -1.03380 D4 3.09592 0.00000 0.00000 0.00003 0.00003 3.09595 D5 -0.96310 0.00000 0.00000 0.00000 0.00000 -0.96310 D6 1.07552 0.00000 0.00000 0.00002 0.00002 1.07554 D7 -1.12189 0.00000 0.00000 0.00003 0.00003 -1.12186 D8 1.10228 0.00000 0.00000 0.00000 0.00000 1.10228 D9 3.14090 0.00000 0.00000 0.00002 0.00002 3.14091 D10 -0.97975 0.00000 0.00000 -0.00002 -0.00002 -0.97977 D11 1.11777 0.00000 0.00000 -0.00002 -0.00002 1.11774 D12 -3.10399 0.00000 0.00000 -0.00002 -0.00002 -3.10401 D13 -3.11173 0.00000 0.00000 -0.00002 -0.00002 -3.11175 D14 -1.01422 0.00000 0.00000 -0.00002 -0.00002 -1.01424 D15 1.04720 0.00000 0.00000 -0.00002 -0.00002 1.04719 D16 1.13825 0.00000 0.00000 -0.00003 -0.00003 1.13822 D17 -3.04743 0.00000 0.00000 -0.00003 -0.00003 -3.04746 D18 -0.98600 0.00000 0.00000 -0.00003 -0.00003 -0.98603 D19 -1.00352 0.00000 0.00000 -0.00002 -0.00002 -1.00353 D20 -3.13888 0.00000 0.00000 -0.00001 -0.00001 -3.13889 D21 1.08564 0.00000 0.00000 -0.00001 -0.00001 1.08563 D22 3.04658 0.00000 0.00000 0.00002 0.00002 3.04660 D23 0.91122 0.00000 0.00000 0.00002 0.00002 0.91124 D24 -1.14745 0.00000 0.00000 0.00002 0.00002 -1.14742 D25 1.00978 0.00000 0.00000 0.00000 0.00000 1.00978 D26 -1.12558 0.00000 0.00000 0.00001 0.00001 -1.12558 D27 3.09893 0.00000 0.00000 0.00001 0.00001 3.09895 D28 0.84518 0.00000 0.00000 -0.00002 -0.00002 0.84516 D29 2.90692 0.00000 0.00000 -0.00003 -0.00003 2.90689 D30 -1.26753 0.00000 0.00000 -0.00003 -0.00003 -1.26755 D31 3.02659 0.00000 0.00000 -0.00005 -0.00005 3.02653 D32 -1.19487 0.00000 0.00000 -0.00006 -0.00006 -1.19493 D33 0.91387 0.00000 0.00000 -0.00006 -0.00006 0.91382 D34 -1.20333 0.00000 0.00000 -0.00004 -0.00004 -1.20337 D35 0.85841 0.00000 0.00000 -0.00005 -0.00005 0.85836 D36 2.96715 0.00000 0.00000 -0.00005 -0.00005 2.96710 D37 1.00463 0.00000 0.00000 0.00001 0.00001 1.00464 D38 -1.09629 0.00000 0.00000 0.00000 0.00000 -1.09629 D39 3.13650 0.00000 0.00000 0.00000 0.00000 3.13651 D40 -3.12575 0.00000 0.00000 0.00001 0.00001 -3.12574 D41 1.05652 0.00000 0.00000 0.00000 0.00000 1.05652 D42 -0.99387 0.00000 0.00000 0.00000 0.00000 -0.99387 D43 -1.09033 0.00000 0.00000 0.00001 0.00001 -1.09032 D44 3.09194 0.00000 0.00000 0.00000 0.00000 3.09193 D45 1.04154 0.00000 0.00000 0.00000 0.00000 1.04154 D46 -0.95148 0.00000 0.00000 -0.00001 -0.00001 -0.95149 D47 -3.05457 0.00000 0.00000 0.00000 0.00000 -3.05457 D48 1.11558 0.00000 0.00000 -0.00001 -0.00001 1.11557 D49 1.16525 0.00000 0.00000 0.00000 0.00000 1.16525 D50 -0.93784 0.00000 0.00000 0.00001 0.00001 -0.93783 D51 -3.05087 0.00000 0.00000 0.00000 0.00000 -3.05088 D52 -3.09157 0.00000 0.00000 0.00000 0.00000 -3.09157 D53 1.08853 0.00000 0.00000 0.00001 0.00001 1.08854 D54 -1.02451 0.00000 0.00000 0.00000 0.00000 -1.02451 D55 0.94201 0.00000 0.00000 0.00001 0.00001 0.94201 D56 -1.16923 0.00000 0.00000 0.00001 0.00001 -1.16922 D57 3.08119 0.00000 0.00000 0.00000 0.00000 3.08119 D58 3.04868 0.00000 0.00000 0.00000 0.00000 3.04868 D59 0.93744 0.00000 0.00000 0.00000 0.00000 0.93744 D60 -1.09532 0.00000 0.00000 -0.00001 -0.00001 -1.09533 D61 -1.17414 0.00000 0.00000 0.00001 0.00001 -1.17414 D62 2.99781 0.00000 0.00000 0.00001 0.00001 2.99781 D63 0.96504 0.00000 0.00000 0.00000 0.00000 0.96504 D64 0.97969 0.00000 0.00000 -0.00005 -0.00005 0.97965 D65 3.08657 0.00000 0.00000 -0.00005 -0.00005 3.08651 D66 -1.13657 0.00000 0.00000 -0.00006 -0.00006 -1.13663 D67 -1.24740 0.00000 0.00000 -0.00007 -0.00007 -1.24746 D68 0.86610 0.00000 0.00000 -0.00006 -0.00006 0.86604 D69 2.95110 0.00000 0.00000 -0.00006 -0.00006 2.95104 D70 2.95310 0.00000 0.00000 -0.00005 -0.00005 2.95305 D71 -1.21659 0.00000 0.00000 -0.00004 -0.00004 -1.21664 D72 0.86841 0.00000 0.00000 -0.00005 -0.00005 0.86836 D73 0.89933 0.00000 0.00000 -0.00006 -0.00006 0.89926 D74 3.01282 0.00000 0.00000 -0.00006 -0.00006 3.01276 D75 -1.18537 0.00000 0.00000 -0.00006 -0.00006 -1.18543 D76 1.06470 0.00000 0.00000 0.00010 0.00010 1.06480 D77 -3.13005 0.00000 0.00000 0.00010 0.00010 -3.12995 D78 -1.04772 0.00000 0.00000 0.00011 0.00011 -1.04761 D79 -3.12868 0.00000 0.00000 0.00010 0.00010 -3.12858 D80 -1.04024 0.00000 0.00000 0.00010 0.00010 -1.04015 D81 1.04209 0.00000 0.00000 0.00011 0.00011 1.04220 D82 -1.07680 0.00000 0.00000 0.00010 0.00010 -1.07670 D83 1.01163 0.00000 0.00000 0.00010 0.00010 1.01174 D84 3.09397 0.00000 0.00000 0.00012 0.00012 3.09409 D85 0.94054 0.00000 0.00000 -0.00003 -0.00003 0.94051 D86 3.02485 0.00000 0.00000 -0.00002 -0.00002 3.02483 D87 -1.17601 0.00000 0.00000 -0.00003 -0.00003 -1.17604 D88 -1.18725 0.00000 0.00000 -0.00004 -0.00004 -1.18729 D89 0.89706 0.00000 0.00000 -0.00003 -0.00003 0.89703 D90 2.97939 0.00000 0.00000 -0.00004 -0.00004 2.97935 D91 3.05628 0.00000 0.00000 -0.00004 -0.00004 3.05624 D92 -1.14259 0.00000 0.00000 -0.00003 -0.00003 -1.14263 D93 0.93973 0.00000 0.00000 -0.00004 -0.00004 0.93969 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000195 0.001800 YES RMS Displacement 0.000042 0.001200 YES Predicted change in Energy=-8.573726D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5349 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5304 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0907 -DE/DX = 0.0 ! ! R4 R(1,31) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5347 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5552 -DE/DX = 0.0 ! ! R7 R(2,29) 1.1011 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5286 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0915 -DE/DX = 0.0 ! ! R10 R(3,15) 1.0937 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5256 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0953 -DE/DX = 0.0 ! ! R13 R(4,13) 1.0953 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5199 -DE/DX = 0.0 ! ! R15 R(5,9) 1.0969 -DE/DX = 0.0 ! ! R16 R(5,10) 1.425 -DE/DX = 0.0 ! ! R17 R(6,7) 1.095 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0921 -DE/DX = 0.0 ! ! R19 R(10,11) 0.9614 -DE/DX = 0.0 ! ! R20 R(16,17) 1.5339 -DE/DX = 0.0 ! ! R21 R(16,21) 1.534 -DE/DX = 0.0 ! ! R22 R(16,25) 1.5324 -DE/DX = 0.0 ! ! R23 R(17,18) 1.091 -DE/DX = 0.0 ! ! R24 R(17,19) 1.0939 -DE/DX = 0.0 ! ! R25 R(17,20) 1.0925 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0907 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0927 -DE/DX = 0.0 ! ! R28 R(21,24) 1.0933 -DE/DX = 0.0 ! ! R29 R(25,26) 1.0921 -DE/DX = 0.0 ! ! R30 R(25,27) 1.0928 -DE/DX = 0.0 ! ! R31 R(25,28) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.6047 -DE/DX = 0.0 ! ! A2 A(2,1,30) 110.6715 -DE/DX = 0.0 ! ! A3 A(2,1,31) 109.7993 -DE/DX = 0.0 ! ! A4 A(6,1,30) 108.4316 -DE/DX = 0.0 ! ! A5 A(6,1,31) 108.8623 -DE/DX = 0.0 ! ! A6 A(30,1,31) 107.3542 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.5854 -DE/DX = 0.0 ! ! A8 A(1,2,16) 114.173 -DE/DX = 0.0 ! ! A9 A(1,2,29) 106.9138 -DE/DX = 0.0 ! ! A10 A(3,2,16) 113.2739 -DE/DX = 0.0 ! ! A11 A(3,2,29) 107.5416 -DE/DX = 0.0 ! ! A12 A(16,2,29) 105.9307 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.5836 -DE/DX = 0.0 ! ! A14 A(2,3,14) 111.1161 -DE/DX = 0.0 ! ! A15 A(2,3,15) 108.9846 -DE/DX = 0.0 ! ! A16 A(4,3,14) 109.366 -DE/DX = 0.0 ! ! A17 A(4,3,15) 108.4203 -DE/DX = 0.0 ! ! A18 A(14,3,15) 107.2348 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.4529 -DE/DX = 0.0 ! ! A20 A(3,4,12) 110.0248 -DE/DX = 0.0 ! ! A21 A(3,4,13) 110.4601 -DE/DX = 0.0 ! ! A22 A(5,4,12) 108.4766 -DE/DX = 0.0 ! ! A23 A(5,4,13) 109.6424 -DE/DX = 0.0 ! ! A24 A(12,4,13) 106.6474 -DE/DX = 0.0 ! ! A25 A(4,5,6) 110.5401 -DE/DX = 0.0 ! ! A26 A(4,5,9) 109.609 -DE/DX = 0.0 ! ! A27 A(4,5,10) 111.3732 -DE/DX = 0.0 ! ! A28 A(6,5,9) 109.2647 -DE/DX = 0.0 ! ! A29 A(6,5,10) 106.6989 -DE/DX = 0.0 ! ! A30 A(9,5,10) 109.2923 -DE/DX = 0.0 ! ! A31 A(1,6,5) 112.2034 -DE/DX = 0.0 ! ! A32 A(1,6,7) 109.5479 -DE/DX = 0.0 ! ! A33 A(1,6,8) 110.4215 -DE/DX = 0.0 ! ! A34 A(5,6,7) 108.1891 -DE/DX = 0.0 ! ! A35 A(5,6,8) 108.9176 -DE/DX = 0.0 ! ! A36 A(7,6,8) 107.4196 -DE/DX = 0.0 ! ! A37 A(5,10,11) 108.7525 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.1689 -DE/DX = 0.0 ! ! A39 A(2,16,21) 109.5289 -DE/DX = 0.0 ! ! A40 A(2,16,25) 111.9599 -DE/DX = 0.0 ! ! A41 A(17,16,21) 107.5675 -DE/DX = 0.0 ! ! A42 A(17,16,25) 108.6682 -DE/DX = 0.0 ! ! A43 A(21,16,25) 108.8355 -DE/DX = 0.0 ! ! A44 A(16,17,18) 111.8582 -DE/DX = 0.0 ! ! A45 A(16,17,19) 111.1089 -DE/DX = 0.0 ! ! A46 A(16,17,20) 109.9781 -DE/DX = 0.0 ! ! A47 A(18,17,19) 108.2444 -DE/DX = 0.0 ! ! A48 A(18,17,20) 107.5522 -DE/DX = 0.0 ! ! A49 A(19,17,20) 107.9496 -DE/DX = 0.0 ! ! A50 A(16,21,22) 112.1885 -DE/DX = 0.0 ! ! A51 A(16,21,23) 110.1935 -DE/DX = 0.0 ! ! A52 A(16,21,24) 110.8052 -DE/DX = 0.0 ! ! A53 A(22,21,23) 107.437 -DE/DX = 0.0 ! ! A54 A(22,21,24) 108.1848 -DE/DX = 0.0 ! ! A55 A(23,21,24) 107.8703 -DE/DX = 0.0 ! ! A56 A(16,25,26) 111.6125 -DE/DX = 0.0 ! ! A57 A(16,25,27) 109.8485 -DE/DX = 0.0 ! ! A58 A(16,25,28) 111.647 -DE/DX = 0.0 ! ! A59 A(26,25,27) 107.7292 -DE/DX = 0.0 ! ! A60 A(26,25,28) 108.2197 -DE/DX = 0.0 ! ! A61 A(27,25,28) 107.6202 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 56.5272 -DE/DX = 0.0 ! ! D2 D(6,1,2,16) -176.0376 -DE/DX = 0.0 ! ! D3 D(6,1,2,29) -59.2331 -DE/DX = 0.0 ! ! D4 D(30,1,2,3) 177.3832 -DE/DX = 0.0 ! ! D5 D(30,1,2,16) -55.1817 -DE/DX = 0.0 ! ! D6 D(30,1,2,29) 61.6228 -DE/DX = 0.0 ! ! D7 D(31,1,2,3) -64.2794 -DE/DX = 0.0 ! ! D8 D(31,1,2,16) 63.1558 -DE/DX = 0.0 ! ! D9 D(31,1,2,29) 179.9603 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -56.1353 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 64.0433 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -177.8457 -DE/DX = 0.0 ! ! D13 D(30,1,6,5) -178.2892 -DE/DX = 0.0 ! ! D14 D(30,1,6,7) -58.1106 -DE/DX = 0.0 ! ! D15 D(30,1,6,8) 60.0004 -DE/DX = 0.0 ! ! D16 D(31,1,6,5) 65.2166 -DE/DX = 0.0 ! ! D17 D(31,1,6,7) -174.6047 -DE/DX = 0.0 ! ! D18 D(31,1,6,8) -56.4938 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -57.4972 -DE/DX = 0.0 ! ! D20 D(1,2,3,14) -179.8445 -DE/DX = 0.0 ! ! D21 D(1,2,3,15) 62.2026 -DE/DX = 0.0 ! ! D22 D(16,2,3,4) 174.5563 -DE/DX = 0.0 ! ! D23 D(16,2,3,14) 52.2089 -DE/DX = 0.0 ! ! D24 D(16,2,3,15) -65.744 -DE/DX = 0.0 ! ! D25 D(29,2,3,4) 57.8561 -DE/DX = 0.0 ! ! D26 D(29,2,3,14) -64.4913 -DE/DX = 0.0 ! ! D27 D(29,2,3,15) 177.5558 -DE/DX = 0.0 ! ! D28 D(1,2,16,17) 48.4255 -DE/DX = 0.0 ! ! D29 D(1,2,16,21) 166.5542 -DE/DX = 0.0 ! ! D30 D(1,2,16,25) -72.6239 -DE/DX = 0.0 ! ! D31 D(3,2,16,17) 173.4106 -DE/DX = 0.0 ! ! D32 D(3,2,16,21) -68.4608 -DE/DX = 0.0 ! ! D33 D(3,2,16,25) 52.3611 -DE/DX = 0.0 ! ! D34 D(29,2,16,17) -68.9455 -DE/DX = 0.0 ! ! D35 D(29,2,16,21) 49.1832 -DE/DX = 0.0 ! ! D36 D(29,2,16,25) 170.0051 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) 57.5611 -DE/DX = 0.0 ! ! D38 D(2,3,4,12) -62.8126 -DE/DX = 0.0 ! ! D39 D(2,3,4,13) 179.7085 -DE/DX = 0.0 ! ! D40 D(14,3,4,5) -179.092 -DE/DX = 0.0 ! ! D41 D(14,3,4,12) 60.5343 -DE/DX = 0.0 ! ! D42 D(14,3,4,13) -56.9446 -DE/DX = 0.0 ! ! D43 D(15,3,4,5) -62.4714 -DE/DX = 0.0 ! ! D44 D(15,3,4,12) 177.155 -DE/DX = 0.0 ! ! D45 D(15,3,4,13) 59.676 -DE/DX = 0.0 ! ! D46 D(3,4,5,6) -54.5159 -DE/DX = 0.0 ! ! D47 D(3,4,5,9) -175.0139 -DE/DX = 0.0 ! ! D48 D(3,4,5,10) 63.9181 -DE/DX = 0.0 ! ! D49 D(12,4,5,6) 66.7638 -DE/DX = 0.0 ! ! D50 D(12,4,5,9) -53.7342 -DE/DX = 0.0 ! ! D51 D(12,4,5,10) -174.8022 -DE/DX = 0.0 ! ! D52 D(13,4,5,6) -177.1339 -DE/DX = 0.0 ! ! D53 D(13,4,5,9) 62.3681 -DE/DX = 0.0 ! ! D54 D(13,4,5,10) -58.6999 -DE/DX = 0.0 ! ! D55 D(4,5,6,1) 53.973 -DE/DX = 0.0 ! ! D56 D(4,5,6,7) -66.9918 -DE/DX = 0.0 ! ! D57 D(4,5,6,8) 176.5392 -DE/DX = 0.0 ! ! D58 D(9,5,6,1) 174.6765 -DE/DX = 0.0 ! ! D59 D(9,5,6,7) 53.7116 -DE/DX = 0.0 ! ! D60 D(9,5,6,8) -62.7574 -DE/DX = 0.0 ! ! D61 D(10,5,6,1) -67.2734 -DE/DX = 0.0 ! ! D62 D(10,5,6,7) 171.7617 -DE/DX = 0.0 ! ! D63 D(10,5,6,8) 55.2927 -DE/DX = 0.0 ! ! D64 D(4,5,10,11) 56.1323 -DE/DX = 0.0 ! ! D65 D(6,5,10,11) 176.8473 -DE/DX = 0.0 ! ! D66 D(9,5,10,11) -65.1207 -DE/DX = 0.0 ! ! D67 D(2,16,17,18) -71.4705 -DE/DX = 0.0 ! ! D68 D(2,16,17,19) 49.6237 -DE/DX = 0.0 ! ! D69 D(2,16,17,20) 169.0854 -DE/DX = 0.0 ! ! D70 D(21,16,17,18) 169.2001 -DE/DX = 0.0 ! ! D71 D(21,16,17,19) -69.7056 -DE/DX = 0.0 ! ! D72 D(21,16,17,20) 49.7561 -DE/DX = 0.0 ! ! D73 D(25,16,17,18) 51.5276 -DE/DX = 0.0 ! ! D74 D(25,16,17,19) 172.6219 -DE/DX = 0.0 ! ! D75 D(25,16,17,20) -67.9165 -DE/DX = 0.0 ! ! D76 D(2,16,21,22) 61.0029 -DE/DX = 0.0 ! ! D77 D(2,16,21,23) -179.3387 -DE/DX = 0.0 ! ! D78 D(2,16,21,24) -60.0297 -DE/DX = 0.0 ! ! D79 D(17,16,21,22) -179.26 -DE/DX = 0.0 ! ! D80 D(17,16,21,23) -59.6016 -DE/DX = 0.0 ! ! D81 D(17,16,21,24) 59.7075 -DE/DX = 0.0 ! ! D82 D(25,16,21,22) -61.6961 -DE/DX = 0.0 ! ! D83 D(25,16,21,23) 57.9624 -DE/DX = 0.0 ! ! D84 D(25,16,21,24) 177.2714 -DE/DX = 0.0 ! ! D85 D(2,16,25,26) 53.8888 -DE/DX = 0.0 ! ! D86 D(2,16,25,27) 173.3114 -DE/DX = 0.0 ! ! D87 D(2,16,25,28) -67.3804 -DE/DX = 0.0 ! ! D88 D(17,16,25,26) -68.0246 -DE/DX = 0.0 ! ! D89 D(17,16,25,27) 51.398 -DE/DX = 0.0 ! ! D90 D(17,16,25,28) 170.7062 -DE/DX = 0.0 ! ! D91 D(21,16,25,26) 175.1118 -DE/DX = 0.0 ! ! D92 D(21,16,25,27) -65.4656 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 457 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 09 at Sat May 27 13:57:34 2017.