Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/146496/Gau-2730798.inp" -scrdir="/scratch/webmo-1704971/146496/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2730799. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 6-Aug-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------- C12H16O 3′-isobutylacetophenone --------------------------------- 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 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 C 6 B8 5 A7 4 D6 0 O 9 B9 6 A8 5 D7 0 C 9 B10 6 A9 5 D8 0 H 11 B11 9 A10 6 D9 0 H 11 B12 9 A11 6 D10 0 H 11 B13 9 A12 6 D11 0 H 5 B14 4 A13 3 D12 0 H 4 B15 3 A14 2 D13 0 H 3 B16 2 A15 7 D14 0 C 1 B17 2 A16 3 D15 0 C 18 B18 1 A17 2 D16 0 H 19 B19 18 A18 1 D17 0 H 19 B20 18 A19 1 D18 0 H 19 B21 18 A20 1 D19 0 C 18 B22 1 A21 2 D20 0 H 23 B23 18 A22 1 D21 0 H 23 B24 18 A23 1 D22 0 H 23 B25 18 A24 1 D23 0 H 18 B26 1 A25 2 D24 0 H 1 B27 2 A26 3 D25 0 H 1 B28 2 A27 3 D26 0 Variables: B1 1.51383 B2 1.34434 B3 1.34073 B4 1.3417 B5 1.34589 B6 1.34565 B7 1.10068 B8 1.36346 B9 1.21254 B10 1.5237 B11 1.1143 B12 1.11426 B13 1.11453 B14 1.10381 B15 1.10456 B16 1.10345 B17 1.5414 B18 1.53857 B19 1.11388 B20 1.11429 B21 1.11444 B22 1.53871 B23 1.11437 B24 1.11452 B25 1.11439 B26 1.11864 B27 1.11503 B28 1.11524 A1 120.42872 A2 120.59557 A3 120.2458 A4 119.97914 A5 119.22543 A6 121.87221 A7 119.33332 A8 121.95393 A9 121.1994 A10 110.83016 A11 111.13683 A12 111.22663 A13 117.66156 A14 119.66316 A15 120.09811 A16 112.01034 A17 112.27188 A18 111.84558 A19 111.21042 A20 111.12244 A21 110.05821 A22 111.15088 A23 111.32465 A24 110.96286 A25 108.378 A26 110.51984 A27 108.96916 D1 -179.30533 D2 0.32311 D3 -0.29357 D4 -0.21568 D5 179.94606 D6 179.55652 D7 0.73995 D8 -179.0692 D9 178.61523 D10 -62.87261 D11 60.46974 D12 179.39989 D13 179.79736 D14 179.81544 D15 84.72434 D16 60.7748 D17 -63.51409 D18 57.42189 D19 177.39378 D20 -176.46993 D21 57.66132 D22 177.32421 D23 -62.5342 D24 -58.5529 D25 -152.52794 D26 -36.81909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5138 estimate D2E/DX2 ! ! R2 R(1,18) 1.5414 estimate D2E/DX2 ! ! R3 R(1,28) 1.115 estimate D2E/DX2 ! ! R4 R(1,29) 1.1152 estimate D2E/DX2 ! ! R5 R(2,3) 1.3443 estimate D2E/DX2 ! ! R6 R(2,7) 1.3457 estimate D2E/DX2 ! ! R7 R(3,4) 1.3407 estimate D2E/DX2 ! ! R8 R(3,17) 1.1034 estimate D2E/DX2 ! ! R9 R(4,5) 1.3417 estimate D2E/DX2 ! ! R10 R(4,16) 1.1046 estimate D2E/DX2 ! ! R11 R(5,6) 1.3459 estimate D2E/DX2 ! ! R12 R(5,15) 1.1038 estimate D2E/DX2 ! ! R13 R(6,7) 1.3456 estimate D2E/DX2 ! ! R14 R(6,9) 1.3635 estimate D2E/DX2 ! ! R15 R(7,8) 1.1007 estimate D2E/DX2 ! ! R16 R(9,10) 1.2125 estimate D2E/DX2 ! ! R17 R(9,11) 1.5237 estimate D2E/DX2 ! ! R18 R(11,12) 1.1143 estimate D2E/DX2 ! ! R19 R(11,13) 1.1143 estimate D2E/DX2 ! ! R20 R(11,14) 1.1145 estimate D2E/DX2 ! ! R21 R(18,19) 1.5386 estimate D2E/DX2 ! ! R22 R(18,23) 1.5387 estimate D2E/DX2 ! ! R23 R(18,27) 1.1186 estimate D2E/DX2 ! ! R24 R(19,20) 1.1139 estimate D2E/DX2 ! ! R25 R(19,21) 1.1143 estimate D2E/DX2 ! ! R26 R(19,22) 1.1144 estimate D2E/DX2 ! ! R27 R(23,24) 1.1144 estimate D2E/DX2 ! ! R28 R(23,25) 1.1145 estimate D2E/DX2 ! ! R29 R(23,26) 1.1144 estimate D2E/DX2 ! ! A1 A(2,1,18) 112.0103 estimate D2E/DX2 ! ! A2 A(2,1,28) 110.5198 estimate D2E/DX2 ! ! A3 A(2,1,29) 108.9692 estimate D2E/DX2 ! ! A4 A(18,1,28) 109.7748 estimate D2E/DX2 ! ! A5 A(18,1,29) 109.6852 estimate D2E/DX2 ! ! A6 A(28,1,29) 105.6802 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.4287 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.8576 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.7115 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.5956 estimate D2E/DX2 ! ! A11 A(2,3,17) 120.0981 estimate D2E/DX2 ! ! A12 A(4,3,17) 119.3054 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.2458 estimate D2E/DX2 ! ! A14 A(3,4,16) 119.6632 estimate D2E/DX2 ! ! A15 A(5,4,16) 120.089 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.9791 estimate D2E/DX2 ! ! A17 A(4,5,15) 117.6616 estimate D2E/DX2 ! ! A18 A(6,5,15) 122.3586 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.2254 estimate D2E/DX2 ! ! A20 A(5,6,9) 119.3333 estimate D2E/DX2 ! ! A21 A(7,6,9) 121.4408 estimate D2E/DX2 ! ! A22 A(2,7,6) 121.2382 estimate D2E/DX2 ! ! A23 A(2,7,8) 116.8854 estimate D2E/DX2 ! ! A24 A(6,7,8) 121.8722 estimate D2E/DX2 ! ! A25 A(6,9,10) 121.9539 estimate D2E/DX2 ! ! A26 A(6,9,11) 121.1994 estimate D2E/DX2 ! ! A27 A(10,9,11) 116.8464 estimate D2E/DX2 ! ! A28 A(9,11,12) 110.8302 estimate D2E/DX2 ! ! A29 A(9,11,13) 111.1368 estimate D2E/DX2 ! ! A30 A(9,11,14) 111.2266 estimate D2E/DX2 ! ! A31 A(12,11,13) 106.7324 estimate D2E/DX2 ! ! A32 A(12,11,14) 106.3928 estimate D2E/DX2 ! ! A33 A(13,11,14) 110.3237 estimate D2E/DX2 ! ! A34 A(1,18,19) 112.2719 estimate D2E/DX2 ! ! A35 A(1,18,23) 110.0582 estimate D2E/DX2 ! ! A36 A(1,18,27) 108.378 estimate D2E/DX2 ! ! A37 A(19,18,23) 109.897 estimate D2E/DX2 ! ! A38 A(19,18,27) 108.0985 estimate D2E/DX2 ! ! A39 A(23,18,27) 108.0127 estimate D2E/DX2 ! ! A40 A(18,19,20) 111.8456 estimate D2E/DX2 ! ! A41 A(18,19,21) 111.2104 estimate D2E/DX2 ! ! A42 A(18,19,22) 111.1224 estimate D2E/DX2 ! ! A43 A(20,19,21) 108.0721 estimate D2E/DX2 ! ! A44 A(20,19,22) 106.6716 estimate D2E/DX2 ! ! A45 A(21,19,22) 107.7019 estimate D2E/DX2 ! ! A46 A(18,23,24) 111.1509 estimate D2E/DX2 ! ! A47 A(18,23,25) 111.3247 estimate D2E/DX2 ! ! A48 A(18,23,26) 110.9629 estimate D2E/DX2 ! ! A49 A(24,23,25) 107.382 estimate D2E/DX2 ! ! A50 A(24,23,26) 107.995 estimate D2E/DX2 ! ! A51 A(25,23,26) 107.8604 estimate D2E/DX2 ! ! D1 D(18,1,2,3) 84.7243 estimate D2E/DX2 ! ! D2 D(18,1,2,7) -94.7279 estimate D2E/DX2 ! ! D3 D(28,1,2,3) -152.5279 estimate D2E/DX2 ! ! D4 D(28,1,2,7) 28.0198 estimate D2E/DX2 ! ! D5 D(29,1,2,3) -36.8191 estimate D2E/DX2 ! ! D6 D(29,1,2,7) 143.7287 estimate D2E/DX2 ! ! D7 D(2,1,18,19) 60.7748 estimate D2E/DX2 ! ! D8 D(2,1,18,23) -176.4699 estimate D2E/DX2 ! ! D9 D(2,1,18,27) -58.5529 estimate D2E/DX2 ! ! D10 D(28,1,18,19) -62.3945 estimate D2E/DX2 ! ! D11 D(28,1,18,23) 60.3608 estimate D2E/DX2 ! ! D12 D(28,1,18,27) 178.2778 estimate D2E/DX2 ! ! D13 D(29,1,18,19) -178.0942 estimate D2E/DX2 ! ! D14 D(29,1,18,23) -55.339 estimate D2E/DX2 ! ! D15 D(29,1,18,27) 62.5781 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -179.3053 estimate D2E/DX2 ! ! D17 D(1,2,3,17) 0.3516 estimate D2E/DX2 ! ! D18 D(7,2,3,4) 0.1585 estimate D2E/DX2 ! ! D19 D(7,2,3,17) 179.8154 estimate D2E/DX2 ! ! D20 D(1,2,7,6) 178.7823 estimate D2E/DX2 ! ! D21 D(1,2,7,8) -0.4906 estimate D2E/DX2 ! ! D22 D(3,2,7,6) -0.6792 estimate D2E/DX2 ! ! D23 D(3,2,7,8) -179.9521 estimate D2E/DX2 ! ! D24 D(2,3,4,5) 0.3231 estimate D2E/DX2 ! ! D25 D(2,3,4,16) 179.7974 estimate D2E/DX2 ! ! D26 D(17,3,4,5) -179.3365 estimate D2E/DX2 ! ! D27 D(17,3,4,16) 0.1377 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -0.2936 estimate D2E/DX2 ! ! D29 D(3,4,5,15) 179.3999 estimate D2E/DX2 ! ! D30 D(16,4,5,6) -179.7656 estimate D2E/DX2 ! ! D31 D(16,4,5,15) -0.0721 estimate D2E/DX2 ! ! D32 D(4,5,6,7) -0.2157 estimate D2E/DX2 ! ! D33 D(4,5,6,9) 179.5565 estimate D2E/DX2 ! ! D34 D(15,5,6,7) -179.8943 estimate D2E/DX2 ! ! D35 D(15,5,6,9) -0.1221 estimate D2E/DX2 ! ! D36 D(5,6,7,2) 0.7097 estimate D2E/DX2 ! ! D37 D(5,6,7,8) 179.9461 estimate D2E/DX2 ! ! D38 D(9,6,7,2) -179.0575 estimate D2E/DX2 ! ! D39 D(9,6,7,8) 0.1788 estimate D2E/DX2 ! ! D40 D(5,6,9,10) 0.7399 estimate D2E/DX2 ! ! D41 D(5,6,9,11) -179.0692 estimate D2E/DX2 ! ! D42 D(7,6,9,10) -179.4931 estimate D2E/DX2 ! ! D43 D(7,6,9,11) 0.6978 estimate D2E/DX2 ! ! D44 D(6,9,11,12) 178.6152 estimate D2E/DX2 ! ! D45 D(6,9,11,13) -62.8726 estimate D2E/DX2 ! ! D46 D(6,9,11,14) 60.4697 estimate D2E/DX2 ! ! D47 D(10,9,11,12) -1.2033 estimate D2E/DX2 ! ! D48 D(10,9,11,13) 117.3089 estimate D2E/DX2 ! ! D49 D(10,9,11,14) -119.3488 estimate D2E/DX2 ! ! D50 D(1,18,19,20) -63.5141 estimate D2E/DX2 ! ! D51 D(1,18,19,21) 57.4219 estimate D2E/DX2 ! ! D52 D(1,18,19,22) 177.3938 estimate D2E/DX2 ! ! D53 D(23,18,19,20) 173.6397 estimate D2E/DX2 ! ! D54 D(23,18,19,21) -65.4243 estimate D2E/DX2 ! ! D55 D(23,18,19,22) 54.5475 estimate D2E/DX2 ! ! D56 D(27,18,19,20) 55.977 estimate D2E/DX2 ! ! D57 D(27,18,19,21) 176.913 estimate D2E/DX2 ! ! D58 D(27,18,19,22) -63.1151 estimate D2E/DX2 ! ! D59 D(1,18,23,24) 57.6613 estimate D2E/DX2 ! ! D60 D(1,18,23,25) 177.3242 estimate D2E/DX2 ! ! D61 D(1,18,23,26) -62.5342 estimate D2E/DX2 ! ! D62 D(19,18,23,24) -178.1972 estimate D2E/DX2 ! ! D63 D(19,18,23,25) -58.5343 estimate D2E/DX2 ! ! D64 D(19,18,23,26) 61.6073 estimate D2E/DX2 ! ! D65 D(27,18,23,24) -60.4812 estimate D2E/DX2 ! ! D66 D(27,18,23,25) 59.1817 estimate D2E/DX2 ! ! D67 D(27,18,23,26) 179.3233 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 157 maximum allowed number of steps= 174. 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 1.513826 3 6 0 1.159168 0.000000 2.194686 4 6 0 1.163115 -0.013992 3.535340 5 6 0 0.006129 -0.034733 4.214400 6 6 0 -1.164019 -0.035581 3.549449 7 6 0 -1.155180 -0.011045 2.204057 8 1 0 -2.086004 -0.011538 1.616635 9 6 0 -2.331806 -0.065981 4.252560 10 8 0 -2.350785 -0.079152 5.464878 11 6 0 -3.679987 -0.089360 3.542972 12 1 0 -4.514672 -0.138067 4.279582 13 1 0 -3.834709 0.837153 2.943629 14 1 0 -3.779347 -0.990684 2.894960 15 1 0 0.059234 -0.055891 5.316733 16 1 0 2.124525 -0.017168 4.079156 17 1 0 2.119805 0.005859 1.651787 18 6 0 0.131398 -1.422999 -0.577675 19 6 0 -1.032223 -2.335001 -0.151724 20 1 0 -1.053269 -2.492472 0.950769 21 1 0 -2.013804 -1.905959 -0.458419 22 1 0 -0.943025 -3.343685 -0.617114 23 6 0 0.215291 -1.363646 -2.112947 24 1 0 1.072418 -0.733515 -2.444742 25 1 0 0.359134 -2.378528 -2.550525 26 1 0 -0.716617 -0.933324 -2.546814 27 1 0 1.082379 -1.872013 -0.196377 28 1 0 -0.926522 0.481743 -0.390852 29 1 0 0.844303 0.632058 -0.362520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513826 0.000000 3 C 2.481999 1.344337 0.000000 4 C 3.721782 2.332285 1.340732 0.000000 5 C 4.214548 2.700805 2.325930 1.341704 0.000000 6 C 3.735612 2.345201 2.689581 2.327277 1.345885 7 C 2.488459 1.345727 2.314393 2.673353 2.321784 8 H 2.639139 2.088568 3.296273 3.773356 3.335558 9 C 4.850354 3.597546 4.052912 3.568134 2.338455 10 O 5.949567 4.598181 4.797936 4.009346 2.668466 11 C 5.109104 4.203299 5.024269 4.843694 3.747165 12 H 6.222230 5.296294 6.046346 5.727700 4.522451 13 H 4.906197 4.177338 5.118647 5.104195 4.138488 14 H 4.862686 4.143966 5.085348 5.078577 4.121237 15 H 5.317357 3.803779 3.310612 2.096108 1.103814 16 H 4.599284 3.330889 2.117412 1.104561 2.122782 17 H 2.687380 2.124298 1.103448 2.112681 3.322087 18 C 1.541395 2.533094 3.281345 4.468404 4.990687 19 C 2.557486 3.048241 3.969895 4.878631 5.043060 20 H 2.868058 2.763842 3.557334 4.211321 4.220675 21 H 2.810380 3.402622 4.554053 5.442652 5.423731 22 H 3.528506 4.075589 4.848263 5.724120 5.932418 23 C 2.523970 3.880639 4.615857 5.884138 6.468777 24 H 2.768553 4.166339 4.697857 6.023895 6.780077 25 H 3.505930 4.722850 5.367912 6.578386 7.168138 26 H 2.805512 4.227698 5.183772 6.432042 6.858852 27 H 2.171299 2.756949 3.037682 4.169469 4.897843 28 H 1.115027 2.172169 3.356663 4.475190 4.727043 29 H 1.115243 2.152445 2.652912 3.963879 4.700569 6 7 8 9 10 6 C 0.000000 7 C 1.345645 0.000000 8 H 2.141590 1.100681 0.000000 9 C 1.363457 2.363013 2.647921 0.000000 10 O 2.253703 3.473768 3.857934 1.212538 0.000000 11 C 2.516551 2.858929 2.501522 1.523697 2.336793 12 H 3.430812 3.950965 3.606345 2.184223 2.467955 13 H 2.874242 2.906249 2.353541 2.188074 3.065671 14 H 2.860161 2.885012 2.336719 2.189413 3.078337 15 H 2.149431 3.341492 4.277236 2.617181 2.414680 16 H 3.330983 3.777896 4.877766 4.459970 4.685346 17 H 3.792933 3.321267 4.205993 5.156163 5.876484 18 C 4.542707 3.374452 3.424046 5.589279 6.669303 19 C 4.359287 3.311434 3.104196 5.122020 6.194649 20 H 3.577949 2.781834 2.768566 4.292358 5.280610 21 H 4.503716 3.378863 2.810675 5.067540 6.207755 22 H 5.324719 4.371556 4.171239 6.032062 7.044826 23 C 5.977372 4.726970 4.586277 6.977916 8.102968 24 H 6.435766 5.205332 5.195350 7.542426 8.643413 25 H 6.709625 5.523058 5.380201 7.672743 8.767980 26 H 6.178231 4.859394 4.478752 7.042202 8.221151 27 H 4.738143 3.772526 4.097198 5.891642 6.859356 28 H 3.981206 2.651165 2.370175 4.882223 6.052496 29 H 4.447764 3.316449 3.594158 5.645697 6.683785 11 12 13 14 15 11 C 0.000000 12 H 1.114300 0.000000 13 H 1.114261 1.788343 0.000000 14 H 1.114530 1.784611 1.829323 0.000000 15 H 4.138734 4.690741 4.646713 4.633954 0.000000 16 H 5.829671 6.643322 6.126317 6.099652 2.408012 17 H 6.101085 7.137388 6.149483 6.110530 4.204949 18 C 5.769313 6.843242 5.765229 5.247858 6.051300 19 C 5.069945 6.049004 5.243825 4.316962 6.024089 20 H 4.403875 5.348414 4.774338 3.669707 5.122131 21 H 4.699716 5.641670 4.734373 3.898721 6.408792 22 H 5.948773 6.856404 6.206458 5.090776 6.857452 23 C 6.984727 8.046056 6.842147 6.416804 7.545510 24 H 7.671571 8.762799 7.455295 7.219292 7.856603 25 H 7.660645 8.684699 7.623296 6.979000 8.208430 26 H 6.824906 7.852219 6.557595 6.244719 7.950296 27 H 6.311950 7.373449 6.432493 5.828335 5.894023 28 H 4.835566 5.922156 4.438765 4.593824 5.816983 29 H 6.020176 7.131677 5.732874 5.884099 5.774385 16 17 18 19 20 16 H 0.000000 17 H 2.427482 0.000000 18 C 5.256899 3.311480 0.000000 19 C 5.765219 4.320598 1.538570 0.000000 20 H 5.100226 4.098961 2.209830 1.113881 0.000000 21 H 6.425175 5.019437 2.202127 1.114289 1.803451 22 H 6.521542 5.074276 2.201130 1.114444 1.787449 23 C 6.618180 4.435757 1.538708 2.519170 3.502834 24 H 6.646903 4.292464 2.201555 3.500315 4.375153 25 H 7.255707 5.142440 2.203868 2.773448 3.777158 26 H 7.267386 5.153214 2.199187 2.792985 3.844134 27 H 4.775636 2.831672 1.118645 2.165154 2.502379 28 H 5.434958 3.698507 2.186810 2.828852 3.265267 29 H 4.667863 2.465049 2.185815 3.516992 3.884353 21 22 23 24 25 21 H 0.000000 22 H 1.799668 0.000000 23 C 2.828503 2.738570 0.000000 24 H 3.852904 3.770308 1.114370 0.000000 25 H 3.198603 2.522939 1.114518 1.796116 0.000000 26 H 2.643881 3.095940 1.114393 1.803049 1.801629 27 H 3.107437 2.538719 2.164143 2.520203 2.514290 28 H 2.624475 3.832148 2.770345 3.113049 3.807656 29 H 3.823546 4.366451 2.728092 2.500495 3.753183 26 27 28 29 26 H 0.000000 27 H 3.105169 0.000000 28 H 2.587402 3.100592 0.000000 29 H 3.107738 2.520844 1.777420 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 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 1.973032 0.218145 -0.888484 2 6 0 0.587327 0.660655 -0.469349 3 6 0 0.361228 1.933908 -0.101996 4 6 0 -0.861650 2.326152 0.283072 5 6 0 -1.875243 1.447546 0.312252 6 6 0 -1.667289 0.168568 -0.051586 7 6 0 -0.437923 -0.210722 -0.445994 8 1 0 -0.219018 -1.245167 -0.751779 9 6 0 -2.704554 -0.715297 -0.008253 10 8 0 -3.817986 -0.381620 0.336967 11 6 0 -2.511972 -2.177629 -0.390548 12 1 0 -3.461907 -2.747331 -0.269185 13 1 0 -2.212305 -2.277474 -1.459102 14 1 0 -1.762229 -2.671920 0.269558 15 1 0 -2.861612 1.813990 0.645717 16 1 0 -1.029384 3.375328 0.584983 17 1 0 1.186060 2.666841 -0.109655 18 6 0 2.847776 -0.164895 0.321476 19 6 0 2.252086 -1.334050 1.124860 20 1 0 1.268993 -1.068457 1.576214 21 1 0 2.105793 -2.232064 0.481582 22 1 0 2.921969 -1.625561 1.966444 23 6 0 4.269303 -0.521915 -0.146946 24 1 0 4.733410 0.324181 -0.704212 25 1 0 4.933760 -0.756121 0.716647 26 1 0 4.256167 -1.410769 -0.818986 27 1 0 2.919520 0.721855 0.999631 28 1 0 1.911492 -0.641004 -1.596552 29 1 0 2.460464 1.043832 -1.458062 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4707455 0.4614186 0.3801776 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 776.8629328171 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 1.01D-06 NBF= 447 NBsUse= 446 1.00D-06 EigRej= 5.57D-07 NBFU= 446 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -542.281499741 A.U. after 14 cycles NFock= 14 Conv=0.75D-08 -V/T= 2.0031 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) (A) (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 -- -19.09944 -10.24553 -10.18941 -10.18368 -10.17988 Alpha occ. eigenvalues -- -10.17793 -10.17775 -10.17448 -10.17381 -10.17252 Alpha occ. eigenvalues -- -10.17152 -10.17085 -10.16855 -1.04384 -0.90527 Alpha occ. eigenvalues -- -0.82710 -0.80051 -0.77664 -0.73065 -0.69404 Alpha occ. eigenvalues -- -0.68664 -0.65826 -0.61367 -0.57937 -0.54807 Alpha occ. eigenvalues -- -0.51602 -0.50482 -0.46730 -0.46175 -0.45760 Alpha occ. eigenvalues -- -0.44811 -0.44565 -0.43874 -0.41773 -0.40040 Alpha occ. eigenvalues -- -0.39894 -0.39013 -0.38625 -0.38012 -0.36647 Alpha occ. eigenvalues -- -0.36303 -0.35849 -0.34263 -0.33695 -0.33166 Alpha occ. eigenvalues -- -0.27869 -0.26538 -0.25025 Alpha virt. eigenvalues -- -0.06831 -0.01694 -0.00672 0.00424 0.00914 Alpha virt. eigenvalues -- 0.01593 0.02858 0.03129 0.03273 0.03970 Alpha virt. eigenvalues -- 0.04199 0.04706 0.05302 0.05765 0.05944 Alpha virt. eigenvalues -- 0.07016 0.07190 0.07436 0.08259 0.08663 Alpha virt. eigenvalues -- 0.09019 0.09316 0.09892 0.10309 0.10675 Alpha virt. eigenvalues -- 0.11415 0.12206 0.12351 0.13128 0.13276 Alpha virt. eigenvalues -- 0.13987 0.14650 0.15518 0.15654 0.15914 Alpha virt. eigenvalues -- 0.16088 0.16978 0.17304 0.17441 0.18247 Alpha virt. eigenvalues -- 0.18340 0.18955 0.19145 0.19361 0.19900 Alpha virt. eigenvalues -- 0.20386 0.20579 0.20773 0.21856 0.22041 Alpha virt. eigenvalues -- 0.22646 0.22739 0.23194 0.23503 0.24019 Alpha virt. eigenvalues -- 0.24480 0.24942 0.25659 0.25851 0.26252 Alpha virt. eigenvalues -- 0.26650 0.27064 0.27590 0.27969 0.28534 Alpha virt. eigenvalues -- 0.28711 0.29947 0.30426 0.31031 0.31923 Alpha virt. eigenvalues -- 0.32645 0.32944 0.33695 0.34567 0.35459 Alpha virt. eigenvalues -- 0.35853 0.36543 0.38331 0.38941 0.39083 Alpha virt. eigenvalues -- 0.41072 0.41821 0.42539 0.43051 0.44526 Alpha virt. eigenvalues -- 0.45990 0.47184 0.48041 0.48867 0.49917 Alpha virt. eigenvalues -- 0.50374 0.50866 0.51180 0.51869 0.52948 Alpha virt. eigenvalues -- 0.53604 0.54218 0.54758 0.55352 0.55705 Alpha virt. eigenvalues -- 0.56504 0.57326 0.57960 0.58875 0.59640 Alpha virt. eigenvalues -- 0.59888 0.60335 0.61234 0.61923 0.62303 Alpha virt. eigenvalues -- 0.62713 0.63083 0.63172 0.64793 0.65095 Alpha virt. eigenvalues -- 0.65856 0.67021 0.67547 0.68598 0.68959 Alpha virt. eigenvalues -- 0.69456 0.70457 0.70715 0.71168 0.71538 Alpha virt. eigenvalues -- 0.72410 0.72717 0.73443 0.73955 0.74646 Alpha virt. eigenvalues -- 0.75004 0.76369 0.77754 0.78400 0.78672 Alpha virt. eigenvalues -- 0.79556 0.80736 0.82360 0.83016 0.84202 Alpha virt. eigenvalues -- 0.85078 0.85531 0.86641 0.87364 0.88055 Alpha virt. eigenvalues -- 0.88537 0.89584 0.90503 0.92597 0.93703 Alpha virt. eigenvalues -- 0.94455 0.95455 0.97247 0.98308 1.00801 Alpha virt. eigenvalues -- 1.02239 1.03214 1.04479 1.06040 1.07690 Alpha virt. eigenvalues -- 1.08122 1.09216 1.09867 1.10593 1.12718 Alpha virt. eigenvalues -- 1.13731 1.14663 1.15650 1.17531 1.18077 Alpha virt. eigenvalues -- 1.19720 1.20782 1.21300 1.21482 1.21980 Alpha virt. eigenvalues -- 1.23524 1.24376 1.25663 1.26457 1.28753 Alpha virt. eigenvalues -- 1.29511 1.30646 1.32491 1.33175 1.34595 Alpha virt. eigenvalues -- 1.35502 1.36683 1.36970 1.37468 1.39152 Alpha virt. eigenvalues -- 1.39787 1.41106 1.41411 1.43338 1.45348 Alpha virt. eigenvalues -- 1.46029 1.46164 1.48156 1.48552 1.49603 Alpha virt. eigenvalues -- 1.50670 1.54286 1.55915 1.57513 1.62065 Alpha virt. eigenvalues -- 1.63744 1.65759 1.66529 1.69877 1.72474 Alpha virt. eigenvalues -- 1.74179 1.74672 1.75393 1.75889 1.77438 Alpha virt. eigenvalues -- 1.79160 1.82037 1.82887 1.83208 1.84803 Alpha virt. eigenvalues -- 1.86814 1.89924 1.91266 1.92269 1.93393 Alpha virt. eigenvalues -- 1.95884 1.97832 1.99076 2.00554 2.02422 Alpha virt. eigenvalues -- 2.03658 2.06328 2.10397 2.13257 2.15962 Alpha virt. eigenvalues -- 2.16764 2.20789 2.21293 2.22644 2.23941 Alpha virt. eigenvalues -- 2.25646 2.26738 2.27848 2.28810 2.30460 Alpha virt. eigenvalues -- 2.30641 2.33374 2.34522 2.34999 2.36717 Alpha virt. eigenvalues -- 2.37422 2.38030 2.39588 2.40437 2.41800 Alpha virt. eigenvalues -- 2.43822 2.50322 2.52059 2.54751 2.58553 Alpha virt. eigenvalues -- 2.61184 2.62985 2.65749 2.67471 2.68276 Alpha virt. eigenvalues -- 2.70181 2.71156 2.72440 2.73901 2.75411 Alpha virt. eigenvalues -- 2.77833 2.78556 2.79079 2.80628 2.83789 Alpha virt. eigenvalues -- 2.84136 2.85213 2.87607 2.89282 2.89979 Alpha virt. eigenvalues -- 2.91254 2.91905 2.95092 2.98217 3.00164 Alpha virt. eigenvalues -- 3.02856 3.05235 3.05810 3.09061 3.10393 Alpha virt. eigenvalues -- 3.12951 3.14891 3.18672 3.19445 3.20653 Alpha virt. eigenvalues -- 3.21430 3.22777 3.23808 3.24954 3.25860 Alpha virt. eigenvalues -- 3.28127 3.29261 3.29568 3.30349 3.32679 Alpha virt. eigenvalues -- 3.33813 3.35105 3.36792 3.37225 3.39379 Alpha virt. eigenvalues -- 3.41163 3.41912 3.45662 3.46868 3.48124 Alpha virt. eigenvalues -- 3.49056 3.49845 3.51190 3.52509 3.52843 Alpha virt. eigenvalues -- 3.53190 3.56007 3.56945 3.57972 3.58538 Alpha virt. eigenvalues -- 3.60193 3.61979 3.62781 3.63602 3.65138 Alpha virt. eigenvalues -- 3.65703 3.67396 3.67864 3.69806 3.70899 Alpha virt. eigenvalues -- 3.72356 3.72984 3.74781 3.76343 3.76919 Alpha virt. eigenvalues -- 3.78948 3.80166 3.81466 3.82946 3.86655 Alpha virt. eigenvalues -- 3.87441 3.89900 3.91943 3.93457 3.95032 Alpha virt. eigenvalues -- 3.96617 3.99609 4.02071 4.06612 4.07350 Alpha virt. eigenvalues -- 4.11844 4.15821 4.16051 4.16593 4.18183 Alpha virt. eigenvalues -- 4.19672 4.21429 4.22651 4.24198 4.27357 Alpha virt. eigenvalues -- 4.28656 4.33438 4.36305 4.44772 4.47454 Alpha virt. eigenvalues -- 4.48578 4.64873 4.71502 4.83360 4.97813 Alpha virt. eigenvalues -- 5.10084 5.11273 5.46818 5.51446 6.13880 Alpha virt. eigenvalues -- 6.83530 6.90607 7.07637 7.27752 7.31507 Alpha virt. eigenvalues -- 23.66220 23.83709 23.95896 23.97949 23.98818 Alpha virt. eigenvalues -- 23.99772 24.15696 24.20595 24.25845 24.27161 Alpha virt. eigenvalues -- 24.31908 24.37614 50.08844 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.693150 -1.020873 0.059447 -0.262059 0.434817 -0.126749 2 C -1.020873 7.600457 -1.217140 0.681122 -0.263844 -0.549373 3 C 0.059447 -1.217140 8.389668 -0.934961 0.102445 -0.915683 4 C -0.262059 0.681122 -0.934961 6.722466 -0.167551 0.248149 5 C 0.434817 -0.263844 0.102445 -0.167551 7.546434 0.141105 6 C -0.126749 -0.549373 -0.915683 0.248149 0.141105 8.895506 7 C -2.078729 0.653277 0.134643 -0.210341 -1.688634 -0.732765 8 H -0.000289 -0.055728 0.031571 -0.008848 0.037598 -0.092483 9 C -0.292914 -0.509729 0.469982 -0.255998 -0.865382 -1.596732 10 O 0.007620 0.027072 -0.015408 0.080124 0.249455 -0.058284 11 C 0.034958 0.082913 -0.033590 0.025737 -0.023897 0.099722 12 H -0.000763 -0.008325 -0.000733 0.002667 -0.001349 -0.024815 13 H 0.004362 0.007703 -0.004792 -0.000113 0.007116 0.028742 14 H 0.000362 0.016289 0.004957 -0.002115 0.003191 -0.036688 15 H 0.001286 0.011161 0.033378 -0.125048 0.503990 -0.076588 16 H 0.002232 0.035774 -0.086525 0.469222 -0.103944 0.024444 17 H -0.059936 -0.027951 0.430077 -0.069907 0.005661 0.019560 18 C -1.002524 0.378205 -0.165291 0.067896 -0.018291 0.089065 19 C -0.246181 0.142467 0.043015 -0.019655 -0.007473 -0.050283 20 H -0.027431 0.008544 0.008111 -0.001960 0.005252 -0.015773 21 H 0.013739 -0.006425 0.005076 0.001407 -0.001692 -0.000895 22 H 0.025149 0.006633 -0.001859 0.000190 -0.000478 -0.003203 23 C 0.542902 -0.256679 0.025369 -0.001729 0.007984 -0.007940 24 H 0.011556 -0.018133 0.008508 -0.002005 0.000415 -0.000390 25 H 0.004420 0.012983 -0.000538 -0.000187 -0.000071 0.001043 26 H -0.013314 -0.010520 -0.004992 0.000730 -0.000284 -0.000643 27 H -0.006775 -0.023180 0.004975 -0.003311 0.000525 0.004641 28 H 0.617373 -0.180734 0.070232 -0.014691 0.014654 0.009495 29 H 0.341343 -0.004659 -0.022171 0.018002 -0.007046 0.005318 7 8 9 10 11 12 1 C -2.078729 -0.000289 -0.292914 0.007620 0.034958 -0.000763 2 C 0.653277 -0.055728 -0.509729 0.027072 0.082913 -0.008325 3 C 0.134643 0.031571 0.469982 -0.015408 -0.033590 -0.000733 4 C -0.210341 -0.008848 -0.255998 0.080124 0.025737 0.002667 5 C -1.688634 0.037598 -0.865382 0.249455 -0.023897 -0.001349 6 C -0.732765 -0.092483 -1.596732 -0.058284 0.099722 -0.024815 7 C 8.593079 0.409888 1.650486 -0.253667 -0.185624 -0.011210 8 H 0.409888 0.574465 0.033399 -0.000149 -0.024383 0.000377 9 C 1.650486 0.033399 7.159962 0.099553 -0.202267 -0.006386 10 O -0.253667 -0.000149 0.099553 8.351574 -0.006365 -0.001515 11 C -0.185624 -0.024383 -0.202267 -0.006365 5.560707 0.435356 12 H -0.011210 0.000377 -0.006386 -0.001515 0.435356 0.513682 13 H 0.000240 -0.000823 -0.093684 0.004391 0.409722 -0.024549 14 H 0.027709 -0.003998 -0.052519 0.004462 0.400685 -0.025130 15 H 0.015203 -0.000422 -0.019636 0.002390 0.001679 -0.000017 16 H -0.003885 0.000131 -0.001513 0.000224 -0.000123 -0.000001 17 H 0.034593 -0.000451 0.004164 0.000015 0.000155 -0.000000 18 C 0.385668 -0.000314 0.002016 -0.000141 -0.003712 0.000044 19 C 0.086591 -0.003867 0.019034 0.000017 0.001237 -0.000030 20 H 0.002599 -0.001791 0.001527 0.000044 -0.001678 -0.000002 21 H -0.013445 -0.000291 -0.000701 0.000003 0.000764 -0.000001 22 H -0.003787 0.000122 0.000015 -0.000001 0.000022 0.000000 23 C -0.139437 0.001558 -0.006544 0.000007 -0.000541 0.000001 24 H -0.001610 0.000008 -0.000081 -0.000000 0.000019 -0.000000 25 H 0.004097 0.000012 0.000120 0.000000 -0.000001 0.000000 26 H -0.001774 0.000049 -0.000056 0.000000 -0.000033 -0.000000 27 H -0.005765 0.000076 0.000809 0.000000 -0.000001 -0.000000 28 H -0.083166 0.004948 -0.000617 -0.000003 0.000189 0.000002 29 H 0.017001 0.000125 0.000985 -0.000001 -0.000032 -0.000000 13 14 15 16 17 18 1 C 0.004362 0.000362 0.001286 0.002232 -0.059936 -1.002524 2 C 0.007703 0.016289 0.011161 0.035774 -0.027951 0.378205 3 C -0.004792 0.004957 0.033378 -0.086525 0.430077 -0.165291 4 C -0.000113 -0.002115 -0.125048 0.469222 -0.069907 0.067896 5 C 0.007116 0.003191 0.503990 -0.103944 0.005661 -0.018291 6 C 0.028742 -0.036688 -0.076588 0.024444 0.019560 0.089065 7 C 0.000240 0.027709 0.015203 -0.003885 0.034593 0.385668 8 H -0.000823 -0.003998 -0.000422 0.000131 -0.000451 -0.000314 9 C -0.093684 -0.052519 -0.019636 -0.001513 0.004164 0.002016 10 O 0.004391 0.004462 0.002390 0.000224 0.000015 -0.000141 11 C 0.409722 0.400685 0.001679 -0.000123 0.000155 -0.003712 12 H -0.024549 -0.025130 -0.000017 -0.000001 -0.000000 0.000044 13 H 0.552545 -0.029179 0.000016 -0.000001 0.000000 -0.000283 14 H -0.029179 0.552927 0.000015 -0.000001 0.000001 0.000708 15 H 0.000016 0.000015 0.538107 -0.008131 -0.000432 -0.000334 16 H -0.000001 -0.000001 -0.008131 0.596355 -0.008478 0.000485 17 H 0.000000 0.000001 -0.000432 -0.008478 0.591146 -0.005073 18 C -0.000283 0.000708 -0.000334 0.000485 -0.005073 5.608706 19 C 0.000057 -0.000744 0.000088 -0.000113 0.002727 0.211120 20 H 0.000021 -0.000088 -0.000000 -0.000004 -0.000041 -0.006273 21 H 0.000016 0.000004 0.000000 -0.000000 0.000003 -0.055304 22 H -0.000000 -0.000007 -0.000000 0.000000 0.000002 -0.049015 23 C -0.000044 0.000143 -0.000011 0.000016 -0.002760 -0.085900 24 H -0.000000 -0.000000 -0.000000 0.000000 0.000037 -0.061330 25 H 0.000000 0.000000 -0.000000 0.000000 0.000018 -0.040571 26 H -0.000000 0.000000 0.000000 -0.000000 0.000005 -0.003344 27 H -0.000000 0.000002 0.000001 0.000022 0.000907 0.400765 28 H -0.000002 -0.000020 -0.000003 0.000026 0.000089 -0.101301 29 H -0.000001 0.000001 -0.000003 -0.000045 0.003076 -0.016658 19 20 21 22 23 24 1 C -0.246181 -0.027431 0.013739 0.025149 0.542902 0.011556 2 C 0.142467 0.008544 -0.006425 0.006633 -0.256679 -0.018133 3 C 0.043015 0.008111 0.005076 -0.001859 0.025369 0.008508 4 C -0.019655 -0.001960 0.001407 0.000190 -0.001729 -0.002005 5 C -0.007473 0.005252 -0.001692 -0.000478 0.007984 0.000415 6 C -0.050283 -0.015773 -0.000895 -0.003203 -0.007940 -0.000390 7 C 0.086591 0.002599 -0.013445 -0.003787 -0.139437 -0.001610 8 H -0.003867 -0.001791 -0.000291 0.000122 0.001558 0.000008 9 C 0.019034 0.001527 -0.000701 0.000015 -0.006544 -0.000081 10 O 0.000017 0.000044 0.000003 -0.000001 0.000007 -0.000000 11 C 0.001237 -0.001678 0.000764 0.000022 -0.000541 0.000019 12 H -0.000030 -0.000002 -0.000001 0.000000 0.000001 -0.000000 13 H 0.000057 0.000021 0.000016 -0.000000 -0.000044 -0.000000 14 H -0.000744 -0.000088 0.000004 -0.000007 0.000143 -0.000000 15 H 0.000088 -0.000000 0.000000 -0.000000 -0.000011 -0.000000 16 H -0.000113 -0.000004 -0.000000 0.000000 0.000016 0.000000 17 H 0.002727 -0.000041 0.000003 0.000002 -0.002760 0.000037 18 C 0.211120 -0.006273 -0.055304 -0.049015 -0.085900 -0.061330 19 C 5.396174 0.391853 0.424352 0.407697 -0.197750 0.015750 20 H 0.391853 0.552594 -0.032190 -0.026226 0.008784 -0.000404 21 H 0.424352 -0.032190 0.562431 -0.029569 -0.000436 -0.000327 22 H 0.407697 -0.026226 -0.029569 0.568552 -0.011959 0.000191 23 C -0.197750 0.008784 -0.000436 -0.011959 5.499074 0.418628 24 H 0.015750 -0.000404 -0.000327 0.000191 0.418628 0.572584 25 H -0.012517 0.000029 -0.000304 0.003424 0.404351 -0.026950 26 H -0.012796 -0.000121 0.003780 -0.000449 0.411143 -0.031651 27 H -0.045699 -0.005406 0.007800 -0.005160 -0.025547 -0.006377 28 H -0.009166 0.000209 0.001186 -0.000026 0.011672 -0.000677 29 H 0.010636 -0.000166 -0.000173 -0.000267 -0.010414 0.003658 25 26 27 28 29 1 C 0.004420 -0.013314 -0.006775 0.617373 0.341343 2 C 0.012983 -0.010520 -0.023180 -0.180734 -0.004659 3 C -0.000538 -0.004992 0.004975 0.070232 -0.022171 4 C -0.000187 0.000730 -0.003311 -0.014691 0.018002 5 C -0.000071 -0.000284 0.000525 0.014654 -0.007046 6 C 0.001043 -0.000643 0.004641 0.009495 0.005318 7 C 0.004097 -0.001774 -0.005765 -0.083166 0.017001 8 H 0.000012 0.000049 0.000076 0.004948 0.000125 9 C 0.000120 -0.000056 0.000809 -0.000617 0.000985 10 O 0.000000 0.000000 0.000000 -0.000003 -0.000001 11 C -0.000001 -0.000033 -0.000001 0.000189 -0.000032 12 H 0.000000 -0.000000 -0.000000 0.000002 -0.000000 13 H 0.000000 -0.000000 -0.000000 -0.000002 -0.000001 14 H 0.000000 0.000000 0.000002 -0.000020 0.000001 15 H -0.000000 0.000000 0.000001 -0.000003 -0.000003 16 H 0.000000 -0.000000 0.000022 0.000026 -0.000045 17 H 0.000018 0.000005 0.000907 0.000089 0.003076 18 C -0.040571 -0.003344 0.400765 -0.101301 -0.016658 19 C -0.012517 -0.012796 -0.045699 -0.009166 0.010636 20 H 0.000029 -0.000121 -0.005406 0.000209 -0.000166 21 H -0.000304 0.003780 0.007800 0.001186 -0.000173 22 H 0.003424 -0.000449 -0.005160 -0.000026 -0.000267 23 C 0.404351 0.411143 -0.025547 0.011672 -0.010414 24 H -0.026950 -0.031651 -0.006377 -0.000677 0.003658 25 H 0.568166 -0.031598 -0.006718 -0.000181 -0.000049 26 H -0.031598 0.562242 0.007955 0.004366 0.000049 27 H -0.006718 0.007955 0.635067 0.007821 -0.008032 28 H -0.000181 0.004366 0.007821 0.558635 -0.034781 29 H -0.000049 0.000049 -0.008032 -0.034781 0.589364 Mulliken charges: 1 1 C -0.656179 2 C 0.488691 3 C -0.417772 4 C -0.237234 5 C 0.089292 6 C 0.722498 7 C -0.601235 8 H 0.099511 9 C 0.462705 10 O -0.491416 11 C -0.571619 12 H 0.152697 13 H 0.138542 14 H 0.139034 15 H 0.123311 16 H 0.083830 17 H 0.082787 18 C 0.470978 19 C -0.546539 20 H 0.139988 21 H 0.121193 22 H 0.120008 23 C -0.583942 24 H 0.118579 25 H 0.121020 26 H 0.121256 27 H 0.070602 28 H 0.124472 29 H 0.114940 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.416767 2 C 0.488691 3 C -0.334985 4 C -0.153403 5 C 0.212603 6 C 0.722498 7 C -0.501724 9 C 0.462705 10 O -0.491416 11 C -0.141346 18 C 0.541581 19 C -0.165350 23 C -0.223087 Electronic spatial extent (au): = 3019.9142 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8124 Y= 0.0469 Z= -0.6508 Tot= 3.8679 Quadrupole moment (field-independent basis, Debye-Ang): XX= -95.5810 YY= -73.8138 ZZ= -80.9614 XY= 0.7400 XZ= 2.2850 YZ= 1.9856 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.1289 YY= 9.6383 ZZ= 2.4907 XY= 0.7400 XZ= 2.2850 YZ= 1.9856 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 66.4815 YYY= 8.4221 ZZZ= 0.8814 XYY= -12.2725 XXY= 6.5666 XXZ= -7.3036 XZZ= -2.9764 YZZ= -4.1367 YYZ= 2.3227 XYZ= -4.9538 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3344.6270 YYYY= -904.1781 ZZZZ= -271.5949 XXXY= -4.9812 XXXZ= 52.5241 YYYX= 16.3700 YYYZ= 15.6749 ZZZX= 1.8022 ZZZY= 1.5933 XXYY= -617.6023 XXZZ= -532.0340 YYZZ= -206.3963 XXYZ= 7.6584 YYXZ= -10.8948 ZZXY= 3.0042 N-N= 7.768629328171D+02 E-N=-2.814082602422D+03 KE= 5.406230263582D+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 0.002403590 0.008686105 -0.003935111 2 6 -0.002423989 0.006616567 -0.056318933 3 6 0.054437905 -0.000048255 -0.031002951 4 6 0.052624819 -0.000961224 0.034435212 5 6 0.023521810 -0.000962157 0.063243553 6 6 0.023730996 0.001073605 -0.018665711 7 6 -0.041543348 0.000418506 -0.041296877 8 1 0.007631055 0.000718146 0.009883391 9 6 -0.092061753 -0.002156550 0.040851441 10 8 0.001013158 -0.000208152 0.024037684 11 6 -0.019471925 -0.001161459 -0.006036257 12 1 0.015947791 0.001140185 -0.006047723 13 1 0.002479006 -0.013121849 0.002520101 14 1 0.001912101 0.013344999 0.003066246 15 1 -0.008601956 0.000508937 -0.013688209 16 1 -0.010910159 0.000343802 -0.005424014 17 1 -0.009600907 0.000620038 0.004029822 18 6 0.003875359 -0.006836046 -0.006479090 19 6 -0.005189202 -0.009061567 0.006015744 20 1 -0.000701701 0.002479234 -0.013487796 21 1 0.010599383 -0.004748311 0.002986974 22 1 -0.000777694 0.012454895 0.004344275 23 6 0.004259395 -0.000514119 -0.009789278 24 1 -0.010294932 -0.006658048 0.003138695 25 1 -0.002329409 0.011980327 0.005065785 26 1 0.010392117 -0.004748999 0.004537845 27 1 -0.010962842 0.005898638 -0.003716305 28 1 0.008807000 -0.006724010 0.004716836 29 1 -0.008765666 -0.008373240 0.003014651 ------------------------------------------------------------------- Cartesian Forces: Max 0.092061753 RMS 0.019887945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.107399664 RMS 0.015296970 Search for a local minimum. Step number 1 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00254 0.00256 0.00452 0.00583 Eigenvalues --- 0.01352 0.01906 0.02572 0.02735 0.02807 Eigenvalues --- 0.02808 0.02821 0.02831 0.02848 0.02856 Eigenvalues --- 0.02867 0.03513 0.04024 0.04580 0.04852 Eigenvalues --- 0.05328 0.05329 0.05415 0.05424 0.05427 Eigenvalues --- 0.06908 0.07169 0.09287 0.12794 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16423 0.16873 0.21887 Eigenvalues --- 0.22000 0.23471 0.23488 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.28396 0.28634 0.28646 Eigenvalues --- 0.30013 0.30969 0.31702 0.32051 0.32074 Eigenvalues --- 0.32125 0.32126 0.32134 0.32139 0.32142 Eigenvalues --- 0.32149 0.32150 0.32153 0.32193 0.33183 Eigenvalues --- 0.33264 0.33304 0.33607 0.49937 0.50101 Eigenvalues --- 0.52255 0.55934 0.56112 0.56457 0.56822 Eigenvalues --- 0.98767 RFO step: Lambda=-6.07692541D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.891 Iteration 1 RMS(Cart)= 0.08125321 RMS(Int)= 0.00048999 Iteration 2 RMS(Cart)= 0.00065543 RMS(Int)= 0.00004238 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00004237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86072 0.00359 0.00000 0.00863 0.00863 2.86934 R2 2.91282 0.00244 0.00000 0.00632 0.00632 2.91913 R3 2.10710 -0.01188 0.00000 -0.02774 -0.02774 2.07936 R4 2.10750 -0.01236 0.00000 -0.02889 -0.02889 2.07862 R5 2.54043 0.05373 0.00000 0.07653 0.07649 2.61692 R6 2.54306 0.05346 0.00000 0.07689 0.07691 2.61996 R7 2.53362 0.05629 0.00000 0.07910 0.07905 2.61266 R8 2.08522 -0.01034 0.00000 -0.02339 -0.02339 2.06182 R9 2.53545 0.04955 0.00000 0.07011 0.07010 2.60555 R10 2.08732 -0.01217 0.00000 -0.02762 -0.02762 2.05970 R11 2.54335 0.06002 0.00000 0.08657 0.08661 2.62996 R12 2.08591 -0.01409 0.00000 -0.03192 -0.03192 2.05399 R13 2.54290 0.06209 0.00000 0.08954 0.08959 2.63249 R14 2.57656 0.10740 0.00000 0.16405 0.16405 2.74062 R15 2.07999 -0.01173 0.00000 -0.02633 -0.02633 2.05365 R16 2.29136 0.02402 0.00000 0.02041 0.02041 2.31178 R17 2.87937 0.00226 0.00000 0.00557 0.00557 2.88494 R18 2.10572 -0.01599 0.00000 -0.03728 -0.03728 2.06844 R19 2.10565 -0.01261 0.00000 -0.02939 -0.02939 2.07626 R20 2.10616 -0.01275 0.00000 -0.02973 -0.02973 2.07643 R21 2.90748 -0.00368 0.00000 -0.00944 -0.00944 2.89804 R22 2.90774 -0.00283 0.00000 -0.00727 -0.00727 2.90046 R23 2.11393 -0.01295 0.00000 -0.03055 -0.03055 2.08338 R24 2.10493 -0.01369 0.00000 -0.03187 -0.03187 2.07306 R25 2.10570 -0.01199 0.00000 -0.02794 -0.02794 2.07776 R26 2.10599 -0.01315 0.00000 -0.03066 -0.03066 2.07533 R27 2.10585 -0.01262 0.00000 -0.02942 -0.02942 2.07644 R28 2.10613 -0.01320 0.00000 -0.03078 -0.03078 2.07535 R29 2.10590 -0.01229 0.00000 -0.02866 -0.02866 2.07724 A1 1.95495 0.01262 0.00000 0.04112 0.04119 1.99614 A2 1.92894 -0.00390 0.00000 -0.00972 -0.00974 1.91920 A3 1.90187 -0.00297 0.00000 -0.00745 -0.00726 1.89461 A4 1.91593 -0.00365 0.00000 -0.01073 -0.01084 1.90509 A5 1.91437 -0.00541 0.00000 -0.02115 -0.02117 1.89319 A6 1.84447 0.00262 0.00000 0.00547 0.00527 1.84974 A7 2.10188 -0.00039 0.00000 -0.00068 -0.00067 2.10121 A8 2.10936 0.00335 0.00000 0.01005 0.01006 2.11943 A9 2.07191 -0.00296 0.00000 -0.00937 -0.00939 2.06251 A10 2.10479 0.00154 0.00000 0.00295 0.00287 2.10766 A11 2.09611 -0.00204 0.00000 -0.00660 -0.00656 2.08955 A12 2.08227 0.00050 0.00000 0.00366 0.00370 2.08597 A13 2.09869 0.00099 0.00000 0.00165 0.00158 2.10027 A14 2.08852 0.00018 0.00000 0.00191 0.00194 2.09046 A15 2.09595 -0.00116 0.00000 -0.00352 -0.00350 2.09245 A16 2.09403 0.00266 0.00000 0.00839 0.00841 2.10244 A17 2.05358 0.00694 0.00000 0.02920 0.02919 2.08277 A18 2.13556 -0.00960 0.00000 -0.03757 -0.03758 2.09798 A19 2.08088 -0.00729 0.00000 -0.02008 -0.01999 2.06089 A20 2.08276 0.00199 0.00000 0.00531 0.00526 2.08802 A21 2.11954 0.00530 0.00000 0.01478 0.01473 2.13428 A22 2.11601 0.00506 0.00000 0.01648 0.01655 2.13255 A23 2.04004 0.00192 0.00000 0.00974 0.00970 2.04974 A24 2.12707 -0.00697 0.00000 -0.02616 -0.02619 2.10088 A25 2.12850 0.00084 0.00000 0.00242 0.00242 2.13092 A26 2.11533 -0.00487 0.00000 -0.01397 -0.01397 2.10136 A27 2.03935 0.00403 0.00000 0.01155 0.01155 2.05091 A28 1.93435 -0.00837 0.00000 -0.03125 -0.03117 1.90319 A29 1.93970 0.00243 0.00000 0.00827 0.00831 1.94801 A30 1.94127 0.00247 0.00000 0.00894 0.00899 1.95026 A31 1.86283 0.00393 0.00000 0.01777 0.01784 1.88068 A32 1.85691 0.00440 0.00000 0.02075 0.02084 1.87774 A33 1.92551 -0.00485 0.00000 -0.02417 -0.02415 1.90136 A34 1.95951 0.00176 0.00000 0.00925 0.00925 1.96876 A35 1.92088 -0.00046 0.00000 0.00001 -0.00004 1.92084 A36 1.89155 -0.00108 0.00000 -0.00826 -0.00826 1.88330 A37 1.91806 0.00001 0.00000 0.00280 0.00277 1.92083 A38 1.88667 -0.00043 0.00000 -0.00242 -0.00240 1.88428 A39 1.88518 0.00013 0.00000 -0.00201 -0.00202 1.88316 A40 1.95207 0.00112 0.00000 0.00555 0.00556 1.95763 A41 1.94099 -0.00022 0.00000 -0.00186 -0.00187 1.93912 A42 1.93945 -0.00141 0.00000 -0.00574 -0.00575 1.93371 A43 1.88621 -0.00044 0.00000 -0.00166 -0.00166 1.88455 A44 1.86177 0.00078 0.00000 0.00497 0.00497 1.86674 A45 1.87975 0.00020 0.00000 -0.00114 -0.00116 1.87859 A46 1.93995 0.00098 0.00000 0.00445 0.00445 1.94440 A47 1.94298 -0.00000 0.00000 0.00025 0.00025 1.94323 A48 1.93667 0.00002 0.00000 -0.00069 -0.00068 1.93598 A49 1.87417 -0.00002 0.00000 0.00137 0.00136 1.87553 A50 1.88487 -0.00070 0.00000 -0.00334 -0.00334 1.88153 A51 1.88252 -0.00033 0.00000 -0.00228 -0.00228 1.88024 D1 1.47872 -0.00131 0.00000 -0.01295 -0.01292 1.46580 D2 -1.65331 -0.00135 0.00000 -0.01354 -0.01352 -1.66684 D3 -2.66211 0.00007 0.00000 -0.00480 -0.00479 -2.66691 D4 0.48904 0.00003 0.00000 -0.00539 -0.00539 0.48365 D5 -0.64261 -0.00069 0.00000 -0.00798 -0.00800 -0.65062 D6 2.50854 -0.00073 0.00000 -0.00857 -0.00860 2.49994 D7 1.06072 0.00008 0.00000 0.00244 0.00249 1.06321 D8 -3.07998 0.00099 0.00000 0.01251 0.01257 -3.06741 D9 -1.02194 0.00025 0.00000 0.00522 0.00529 -1.01665 D10 -1.08899 -0.00105 0.00000 -0.00592 -0.00587 -1.09486 D11 1.05349 -0.00014 0.00000 0.00415 0.00420 1.05770 D12 3.11153 -0.00089 0.00000 -0.00314 -0.00307 3.10846 D13 -3.10833 0.00096 0.00000 0.00568 0.00555 -3.10278 D14 -0.96585 0.00187 0.00000 0.01574 0.01563 -0.95022 D15 1.09219 0.00113 0.00000 0.00846 0.00835 1.10054 D16 -3.12947 0.00017 0.00000 0.00183 0.00182 -3.12765 D17 0.00614 0.00032 0.00000 0.00328 0.00328 0.00942 D18 0.00277 0.00025 0.00000 0.00252 0.00251 0.00527 D19 3.13837 0.00040 0.00000 0.00397 0.00396 -3.14085 D20 3.12034 0.00011 0.00000 0.00123 0.00125 3.12159 D21 -0.00856 -0.00044 0.00000 -0.00448 -0.00452 -0.01309 D22 -0.01185 0.00005 0.00000 0.00060 0.00062 -0.01124 D23 -3.14076 -0.00049 0.00000 -0.00511 -0.00515 3.13728 D24 0.00564 -0.00035 0.00000 -0.00350 -0.00349 0.00215 D25 3.13806 0.00015 0.00000 0.00147 0.00149 3.13954 D26 -3.13001 -0.00050 0.00000 -0.00490 -0.00491 -3.13492 D27 0.00240 0.00001 0.00000 0.00006 0.00007 0.00247 D28 -0.00512 0.00014 0.00000 0.00119 0.00117 -0.00395 D29 3.13112 0.00047 0.00000 0.00461 0.00465 3.13577 D30 -3.13750 -0.00038 0.00000 -0.00382 -0.00384 -3.14134 D31 -0.00126 -0.00005 0.00000 -0.00040 -0.00036 -0.00162 D32 -0.00376 0.00022 0.00000 0.00207 0.00205 -0.00171 D33 3.13385 0.00041 0.00000 0.00389 0.00384 3.13769 D34 -3.13975 -0.00018 0.00000 -0.00173 -0.00168 -3.14143 D35 -0.00213 0.00001 0.00000 0.00008 0.00011 -0.00202 D36 0.01239 -0.00029 0.00000 -0.00292 -0.00290 0.00948 D37 3.14065 0.00035 0.00000 0.00336 0.00331 -3.13923 D38 -3.12514 -0.00048 0.00000 -0.00475 -0.00472 -3.12986 D39 0.00312 0.00017 0.00000 0.00153 0.00149 0.00461 D40 0.01291 -0.00008 0.00000 -0.00079 -0.00079 0.01212 D41 -3.12535 -0.00019 0.00000 -0.00206 -0.00206 -3.12741 D42 -3.13274 0.00008 0.00000 0.00099 0.00099 -3.13175 D43 0.01218 -0.00003 0.00000 -0.00029 -0.00028 0.01190 D44 3.11742 0.00029 0.00000 0.00249 0.00249 3.11991 D45 -1.09733 0.00135 0.00000 0.00983 0.00980 -1.08753 D46 1.05540 -0.00139 0.00000 -0.00900 -0.00897 1.04642 D47 -0.02100 0.00019 0.00000 0.00130 0.00129 -0.01971 D48 2.04743 0.00126 0.00000 0.00863 0.00860 2.05603 D49 -2.08303 -0.00149 0.00000 -0.01020 -0.01017 -2.09320 D50 -1.10853 0.00073 0.00000 0.00807 0.00808 -1.10045 D51 1.00220 0.00079 0.00000 0.00848 0.00849 1.01069 D52 3.09611 -0.00005 0.00000 0.00195 0.00197 3.09807 D53 3.03058 0.00009 0.00000 -0.00040 -0.00042 3.03017 D54 -1.14187 0.00014 0.00000 0.00001 -0.00000 -1.14187 D55 0.95203 -0.00070 0.00000 -0.00652 -0.00652 0.94551 D56 0.97698 0.00018 0.00000 0.00186 0.00186 0.97884 D57 3.08771 0.00024 0.00000 0.00227 0.00227 3.08998 D58 -1.10157 -0.00061 0.00000 -0.00426 -0.00425 -1.10582 D59 1.00638 -0.00144 0.00000 -0.01068 -0.01068 0.99570 D60 3.09489 -0.00081 0.00000 -0.00580 -0.00580 3.08910 D61 -1.09143 -0.00122 0.00000 -0.00898 -0.00897 -1.10040 D62 -3.11013 0.00049 0.00000 0.00296 0.00295 -3.10718 D63 -1.02162 0.00112 0.00000 0.00784 0.00784 -1.01377 D64 1.07525 0.00071 0.00000 0.00467 0.00466 1.07991 D65 -1.05560 0.00005 0.00000 0.00044 0.00044 -1.05515 D66 1.03292 0.00068 0.00000 0.00533 0.00533 1.03825 D67 3.12978 0.00027 0.00000 0.00215 0.00215 3.13194 Item Value Threshold Converged? Maximum Force 0.107400 0.000450 NO RMS Force 0.015297 0.000300 NO Maximum Displacement 0.230379 0.001800 NO RMS Displacement 0.081209 0.001200 NO Predicted change in Energy=-3.282666D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010257 -0.042540 -0.030176 2 6 0 0.010916 -0.017303 1.488004 3 6 0 1.205752 -0.009596 2.188019 4 6 0 1.215267 -0.003214 3.570533 5 6 0 0.030105 -0.006994 4.275132 6 6 0 -1.189371 -0.012525 3.604521 7 6 0 -1.171704 -0.011987 2.211577 8 1 0 -2.102265 -0.013973 1.650267 9 6 0 -2.425128 -0.021355 4.363542 10 8 0 -2.436632 -0.011602 5.586789 11 6 0 -3.772351 -0.046190 3.645893 12 1 0 -4.573602 -0.071858 4.391162 13 1 0 -3.918243 0.850410 3.027846 14 1 0 -3.879623 -0.937460 3.012260 15 1 0 0.056629 -0.007380 5.361731 16 1 0 2.165030 0.000874 4.105249 17 1 0 2.151486 -0.012828 1.643949 18 6 0 0.152853 -1.452768 -0.644293 19 6 0 -0.992325 -2.392401 -0.247421 20 1 0 -1.020614 -2.576787 0.833620 21 1 0 -1.965931 -1.978310 -0.546629 22 1 0 -0.881992 -3.369627 -0.736236 23 6 0 0.246931 -1.354077 -2.173083 24 1 0 1.083631 -0.712697 -2.482812 25 1 0 0.402372 -2.341282 -2.628458 26 1 0 -0.675186 -0.931489 -2.596665 27 1 0 1.094965 -1.889862 -0.274389 28 1 0 -0.908236 0.426888 -0.413288 29 1 0 0.841936 0.580410 -0.390935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518390 0.000000 3 C 2.520056 1.384816 0.000000 4 C 3.797197 2.405741 1.382562 0.000000 5 C 4.305501 2.787214 2.395453 1.378797 0.000000 6 C 3.827666 2.433178 2.782643 2.404896 1.391715 7 C 2.534447 1.386425 2.377574 2.746720 2.388018 8 H 2.699529 2.119404 3.351444 3.833218 3.381859 9 C 5.023575 3.768693 4.232768 3.725811 2.456866 10 O 6.126869 4.773947 4.981828 4.171538 2.793789 11 C 5.274620 4.355505 5.187316 4.988372 3.854368 12 H 6.368741 5.426703 6.185358 5.847149 4.605626 13 H 5.057862 4.308402 5.263102 5.232218 4.228512 14 H 5.018812 4.278591 5.234630 5.209836 4.212670 15 H 5.392221 3.874010 3.375343 2.133272 1.086923 16 H 4.663332 3.389765 2.143850 1.089947 2.141687 17 H 2.718169 2.146248 1.091071 2.142038 3.379855 18 C 1.544738 2.574372 3.348632 4.581996 5.128944 19 C 2.564023 3.107938 4.054710 5.015820 5.214309 20 H 2.869015 2.836059 3.658083 4.371857 4.421748 21 H 2.814116 3.448652 4.627495 5.565254 5.578497 22 H 3.516267 4.120995 4.919324 5.854869 6.103526 23 C 2.523527 3.904641 4.663279 5.979267 6.590988 24 H 2.759830 4.171530 4.725032 6.096202 6.875881 25 H 3.491280 4.743350 5.411158 6.674942 7.297057 26 H 2.801237 4.241579 5.223124 6.516890 6.969486 27 H 2.156114 2.790639 3.100182 4.284547 5.037585 28 H 1.100348 2.158021 3.380275 4.534874 4.801043 29 H 1.099956 2.139688 2.670482 4.021595 4.772452 6 7 8 9 10 6 C 0.000000 7 C 1.393056 0.000000 8 H 2.156962 1.086746 0.000000 9 C 1.450271 2.490404 2.732426 0.000000 10 O 2.342018 3.604456 3.950698 1.223340 0.000000 11 C 2.583531 2.970151 2.602450 1.526646 2.356357 12 H 3.474960 4.040679 3.690984 2.149245 2.449447 13 H 2.919581 2.992240 2.437757 2.184823 3.080004 14 H 2.905810 2.971603 2.422159 2.186496 3.093159 15 H 2.154143 3.381168 4.293697 2.675013 2.503402 16 H 3.391594 3.836658 4.923104 4.597472 4.834295 17 H 3.873650 3.371319 4.253756 5.323688 6.049531 18 C 4.682764 3.462122 3.524300 5.811482 6.899911 19 C 4.532118 3.427129 3.238843 5.379196 6.464691 20 H 3.779128 2.915440 2.899120 4.578562 5.583717 21 H 4.658261 3.479213 2.950179 5.305686 6.458197 22 H 5.496070 4.477418 4.294749 6.292846 7.326246 23 C 6.102739 4.799892 4.683225 7.186341 8.319817 24 H 6.535472 5.254980 5.265025 7.724111 8.831888 25 H 6.841548 5.597255 5.476957 7.890809 8.998758 26 H 6.289960 4.920488 4.573273 7.234302 8.421271 27 H 4.877348 3.852821 4.176786 6.114963 7.096017 28 H 4.051531 2.674311 2.424525 5.031896 6.207189 29 H 4.521221 3.343463 3.631544 5.800075 6.843440 11 12 13 14 15 11 C 0.000000 12 H 1.094572 0.000000 13 H 1.098707 1.771639 0.000000 14 H 1.098799 1.769815 1.788355 0.000000 15 H 4.196033 4.731300 4.688543 4.677514 0.000000 16 H 5.955309 6.745086 6.236081 6.213929 2.454418 17 H 6.253058 7.264811 6.285059 6.253119 4.267360 18 C 5.982589 7.042875 5.946684 5.467795 6.178246 19 C 5.328334 6.302929 5.459321 4.591172 6.184757 20 H 4.678124 5.617338 4.995653 3.950670 5.316587 21 H 4.957164 5.900532 4.958835 4.172682 6.548590 22 H 6.213087 7.126953 6.418398 5.380748 7.026444 23 C 7.192056 8.244448 7.018411 6.640015 7.656580 24 H 7.847663 8.925608 7.604564 7.408119 7.942862 25 H 7.878022 8.898633 7.800538 7.219688 8.331252 26 H 7.024651 8.047754 6.732586 6.459760 8.045222 27 H 6.516019 7.563409 6.598947 6.037852 6.032225 28 H 4.990381 6.063530 4.591395 4.735501 5.871149 29 H 6.162811 7.254099 5.866878 6.014880 5.835698 16 17 18 19 20 16 H 0.000000 17 H 2.461375 0.000000 18 C 5.359111 3.362145 0.000000 19 C 5.885778 4.373008 1.533574 0.000000 20 H 5.243683 4.158454 2.196513 1.097018 0.000000 21 H 6.528550 5.061115 2.185172 1.099502 1.776762 22 H 6.639623 5.112277 2.180299 1.098218 1.764160 23 C 6.703166 4.471690 1.534858 2.514368 3.484530 24 H 6.714250 4.319755 2.189568 3.482524 4.347574 25 H 7.344077 5.170547 2.188294 2.759915 3.750512 26 H 7.338377 5.178496 2.183836 2.784563 3.820103 27 H 4.888881 2.884358 1.102477 2.147103 2.485000 28 H 5.481206 3.713149 2.170802 2.825416 3.254147 29 H 4.722511 2.491507 2.161675 3.496101 3.864780 21 22 23 24 25 21 H 0.000000 22 H 1.773876 0.000000 23 C 2.816342 2.720559 0.000000 24 H 3.827586 3.738112 1.098803 0.000000 25 H 3.174055 2.507507 1.098227 1.771332 0.000000 26 H 2.639036 3.073839 1.099228 1.776026 1.774728 27 H 3.074251 2.512243 2.147385 2.502594 2.495015 28 H 2.630871 3.810316 2.757376 3.090165 3.779873 29 H 3.802027 4.323651 2.696724 2.471132 3.706213 26 27 28 29 26 H 0.000000 27 H 3.073252 0.000000 28 H 2.581984 3.065850 0.000000 29 H 3.074532 2.485931 1.757034 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 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 2.023832 0.185608 -0.869349 2 6 0 0.635800 0.650611 -0.466054 3 6 0 0.416476 1.968978 -0.103395 4 6 0 -0.840794 2.396842 0.280899 5 6 0 -1.898281 1.512597 0.311104 6 6 0 -1.714871 0.180824 -0.048915 7 6 0 -0.440046 -0.223453 -0.438772 8 1 0 -0.255416 -1.254165 -0.729565 9 6 0 -2.838616 -0.734946 -0.005935 10 8 0 -3.958939 -0.373852 0.327308 11 6 0 -2.653082 -2.203539 -0.379375 12 1 0 -3.607945 -2.725458 -0.261371 13 1 0 -2.335529 -2.318246 -1.424918 14 1 0 -1.920702 -2.699834 0.272292 15 1 0 -2.878580 1.865250 0.621025 16 1 0 -0.994908 3.437767 0.564996 17 1 0 1.245118 2.678637 -0.116454 18 6 0 2.938604 -0.193445 0.316284 19 6 0 2.378059 -1.349632 1.153465 20 1 0 1.423393 -1.091819 1.628430 21 1 0 2.218755 -2.244968 0.535484 22 1 0 3.073624 -1.620751 1.958926 23 6 0 4.342767 -0.545427 -0.193838 24 1 0 4.780092 0.282929 -0.768243 25 1 0 5.025889 -0.767026 0.637030 26 1 0 4.313004 -1.428746 -0.847416 27 1 0 3.027429 0.688806 0.971416 28 1 0 1.948339 -0.671325 -1.555449 29 1 0 2.509860 0.989653 -1.441356 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4242379 0.4339406 0.3584479 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 760.9378488417 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 1.37D-06 NBF= 447 NBsUse= 446 1.00D-06 EigRej= 7.15D-07 NBFU= 446 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146496/Gau-2730799.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999986 0.002882 -0.001960 0.004052 Ang= 0.61 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -542.312786939 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0044 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 0.000906728 0.002718427 0.002154033 2 6 -0.001304470 0.001474682 -0.012197650 3 6 0.011290075 -0.000746444 -0.005011814 4 6 0.009299452 -0.000529753 0.006275163 5 6 0.004926912 -0.000111092 0.013060739 6 6 0.015492705 0.000260718 -0.010553251 7 6 -0.009190649 -0.000408630 -0.006997537 8 1 0.000856239 0.000386078 0.002936109 9 6 -0.031653595 -0.000079930 0.019926318 10 8 0.006129635 -0.000002940 -0.004090151 11 6 -0.004037495 -0.000543915 -0.001726066 12 1 0.005175080 0.000406877 -0.000585572 13 1 0.001986112 -0.004115924 -0.000329421 14 1 0.001955818 0.004369349 -0.000337918 15 1 -0.003758328 0.000194486 -0.003044417 16 1 -0.003688410 0.000196237 -0.001730208 17 1 -0.003381981 0.000505024 0.001541722 18 6 0.000432624 -0.003101866 -0.002929055 19 6 -0.001256266 -0.003058121 0.002736178 20 1 -0.000233745 0.001613391 -0.003155883 21 1 0.002717759 -0.001196593 0.000510538 22 1 -0.000217159 0.003416412 0.000806184 23 6 0.002461537 0.000876878 -0.002787067 24 1 -0.002889447 -0.001604026 0.000794021 25 1 -0.000951722 0.002996255 0.001801638 26 1 0.002617312 -0.001207768 0.001092294 27 1 -0.003055267 0.001868154 -0.000629930 28 1 0.001892501 -0.002334076 0.001704596 29 1 -0.002521958 -0.002241890 0.000766405 ------------------------------------------------------------------- Cartesian Forces: Max 0.031653595 RMS 0.005762893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024150623 RMS 0.003161719 Search for a local minimum. Step number 2 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.13D-02 DEPred=-3.28D-02 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1133D-01 Trust test= 9.53D-01 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00254 0.00256 0.00452 0.00583 Eigenvalues --- 0.01347 0.01899 0.02572 0.02734 0.02807 Eigenvalues --- 0.02808 0.02821 0.02832 0.02848 0.02856 Eigenvalues --- 0.02867 0.03442 0.03817 0.04587 0.04882 Eigenvalues --- 0.05306 0.05327 0.05389 0.05426 0.05460 Eigenvalues --- 0.06877 0.07291 0.09612 0.13025 0.15858 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16029 0.16500 0.17023 0.21972 Eigenvalues --- 0.22003 0.23450 0.23656 0.24650 0.24999 Eigenvalues --- 0.25000 0.25031 0.28399 0.28634 0.28646 Eigenvalues --- 0.29974 0.30909 0.31703 0.32047 0.32074 Eigenvalues --- 0.32117 0.32126 0.32135 0.32140 0.32144 Eigenvalues --- 0.32148 0.32151 0.32166 0.32217 0.33137 Eigenvalues --- 0.33270 0.33296 0.33639 0.49916 0.50262 Eigenvalues --- 0.51595 0.55949 0.56167 0.56807 0.59419 Eigenvalues --- 0.99821 RFO step: Lambda=-2.58487661D-03 EMin= 2.30061236D-03 Quartic linear search produced a step of 0.28162. Iteration 1 RMS(Cart)= 0.06667174 RMS(Int)= 0.00118379 Iteration 2 RMS(Cart)= 0.00203616 RMS(Int)= 0.00005551 Iteration 3 RMS(Cart)= 0.00000225 RMS(Int)= 0.00005549 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86934 -0.00284 0.00243 -0.01405 -0.01162 2.85772 R2 2.91913 0.00011 0.00178 -0.00125 0.00053 2.91966 R3 2.07936 -0.00317 -0.00781 -0.00483 -0.01264 2.06672 R4 2.07862 -0.00343 -0.00814 -0.00555 -0.01368 2.06493 R5 2.61692 0.01059 0.02154 0.00267 0.02420 2.64112 R6 2.61996 0.00774 0.02166 -0.00406 0.01760 2.63756 R7 2.61266 0.00975 0.02226 -0.00032 0.02192 2.63459 R8 2.06182 -0.00370 -0.00659 -0.00761 -0.01419 2.04763 R9 2.60555 0.00689 0.01974 -0.00441 0.01533 2.62088 R10 2.05970 -0.00406 -0.00778 -0.00786 -0.01564 2.04406 R11 2.62996 0.00766 0.02439 -0.00731 0.01709 2.64705 R12 2.05399 -0.00314 -0.00899 -0.00308 -0.01207 2.04192 R13 2.63249 0.00711 0.02523 -0.00938 0.01587 2.64837 R14 2.74062 0.02415 0.04620 0.01260 0.05880 2.79942 R15 2.05365 -0.00225 -0.00742 -0.00117 -0.00858 2.04507 R16 2.31178 -0.00415 0.00575 -0.01119 -0.00544 2.30634 R17 2.88494 -0.00308 0.00157 -0.01459 -0.01302 2.87192 R18 2.06844 -0.00420 -0.01050 -0.00621 -0.01670 2.05174 R19 2.07626 -0.00344 -0.00828 -0.00540 -0.01368 2.06257 R20 2.07643 -0.00354 -0.00837 -0.00572 -0.01409 2.06234 R21 2.89804 -0.00100 -0.00266 -0.00181 -0.00447 2.89356 R22 2.90046 -0.00075 -0.00205 -0.00132 -0.00337 2.89709 R23 2.08338 -0.00356 -0.00860 -0.00578 -0.01438 2.06900 R24 2.07306 -0.00338 -0.00897 -0.00445 -0.01342 2.05964 R25 2.07776 -0.00300 -0.00787 -0.00406 -0.01193 2.06583 R26 2.07533 -0.00342 -0.00864 -0.00499 -0.01362 2.06171 R27 2.07644 -0.00336 -0.00828 -0.00509 -0.01338 2.06306 R28 2.07535 -0.00358 -0.00867 -0.00557 -0.01424 2.06111 R29 2.07724 -0.00308 -0.00807 -0.00420 -0.01227 2.06497 A1 1.99614 0.00258 0.01160 0.00312 0.01477 2.01090 A2 1.91920 -0.00098 -0.00274 -0.00337 -0.00610 1.91310 A3 1.89461 -0.00044 -0.00204 0.00191 -0.00005 1.89457 A4 1.90509 -0.00082 -0.00305 -0.00280 -0.00588 1.89922 A5 1.89319 -0.00124 -0.00596 -0.00362 -0.00961 1.88359 A6 1.84974 0.00079 0.00148 0.00498 0.00638 1.85612 A7 2.10121 0.00066 -0.00019 0.00302 0.00283 2.10404 A8 2.11943 0.00015 0.00283 -0.00252 0.00031 2.11974 A9 2.06251 -0.00081 -0.00265 -0.00050 -0.00315 2.05937 A10 2.10766 0.00064 0.00081 0.00454 0.00532 2.11297 A11 2.08955 -0.00068 -0.00185 -0.00370 -0.00554 2.08400 A12 2.08597 0.00004 0.00104 -0.00081 0.00023 2.08620 A13 2.10027 -0.00048 0.00045 -0.00237 -0.00197 2.09830 A14 2.09046 0.00055 0.00055 0.00293 0.00345 2.09391 A15 2.09245 -0.00007 -0.00098 -0.00051 -0.00152 2.09094 A16 2.10244 -0.00115 0.00237 -0.00953 -0.00716 2.09528 A17 2.08277 0.00436 0.00822 0.02560 0.03380 2.11657 A18 2.09798 -0.00321 -0.01058 -0.01606 -0.02666 2.07131 A19 2.06089 0.00300 -0.00563 0.01965 0.01406 2.07494 A20 2.08802 -0.00244 0.00148 -0.01331 -0.01185 2.07617 A21 2.13428 -0.00055 0.00415 -0.00633 -0.00220 2.13207 A22 2.13255 -0.00120 0.00466 -0.01173 -0.00708 2.12547 A23 2.04974 0.00273 0.00273 0.01786 0.02054 2.07027 A24 2.10088 -0.00153 -0.00738 -0.00605 -0.01348 2.08740 A25 2.13092 -0.00509 0.00068 -0.02648 -0.02580 2.10512 A26 2.10136 -0.00390 -0.00393 -0.01591 -0.01985 2.08151 A27 2.05091 0.00899 0.00325 0.04240 0.04565 2.09656 A28 1.90319 -0.00344 -0.00878 -0.01059 -0.01934 1.88385 A29 1.94801 -0.00018 0.00234 -0.00843 -0.00620 1.94182 A30 1.95026 -0.00017 0.00253 -0.00740 -0.00497 1.94530 A31 1.88068 0.00270 0.00503 0.02320 0.02824 1.90892 A32 1.87774 0.00301 0.00587 0.02705 0.03297 1.91071 A33 1.90136 -0.00167 -0.00680 -0.02121 -0.02824 1.87312 A34 1.96876 -0.00038 0.00260 -0.00225 0.00026 1.96902 A35 1.92084 -0.00042 -0.00001 0.00056 0.00046 1.92130 A36 1.88330 -0.00019 -0.00233 -0.01288 -0.01522 1.86808 A37 1.92083 0.00128 0.00078 0.01610 0.01685 1.93768 A38 1.88428 -0.00016 -0.00068 -0.00153 -0.00224 1.88204 A39 1.88316 -0.00014 -0.00057 -0.00065 -0.00125 1.88191 A40 1.95763 -0.00028 0.00157 -0.00190 -0.00034 1.95729 A41 1.93912 -0.00012 -0.00053 -0.00345 -0.00400 1.93512 A42 1.93371 -0.00059 -0.00162 -0.00194 -0.00357 1.93014 A43 1.88455 0.00005 -0.00047 -0.00122 -0.00170 1.88285 A44 1.86674 0.00094 0.00140 0.01163 0.01303 1.87977 A45 1.87859 0.00008 -0.00033 -0.00262 -0.00298 1.87562 A46 1.94440 0.00039 0.00125 0.00335 0.00460 1.94900 A47 1.94323 -0.00058 0.00007 -0.00442 -0.00436 1.93887 A48 1.93598 0.00008 -0.00019 -0.00090 -0.00110 1.93488 A49 1.87553 0.00037 0.00038 0.00572 0.00611 1.88164 A50 1.88153 -0.00028 -0.00094 -0.00180 -0.00274 1.87879 A51 1.88024 0.00003 -0.00064 -0.00186 -0.00251 1.87772 D1 1.46580 -0.00045 -0.00364 -0.05589 -0.05950 1.40630 D2 -1.66684 -0.00044 -0.00381 -0.05535 -0.05914 -1.72598 D3 -2.66691 -0.00041 -0.00135 -0.05992 -0.06126 -2.72817 D4 0.48365 -0.00040 -0.00152 -0.05938 -0.06091 0.42274 D5 -0.65062 -0.00025 -0.00225 -0.05473 -0.05699 -0.70761 D6 2.49994 -0.00024 -0.00242 -0.05418 -0.05664 2.44330 D7 1.06321 -0.00043 0.00070 0.04443 0.04517 1.10839 D8 -3.06741 0.00064 0.00354 0.06414 0.06768 -2.99973 D9 -1.01665 0.00013 0.00149 0.05621 0.05772 -0.95893 D10 -1.09486 -0.00037 -0.00165 0.04877 0.04717 -1.04769 D11 1.05770 0.00070 0.00118 0.06849 0.06968 1.12738 D12 3.10846 0.00019 -0.00087 0.06056 0.05972 -3.11500 D13 -3.10278 -0.00020 0.00156 0.04631 0.04784 -3.05494 D14 -0.95022 0.00087 0.00440 0.06602 0.07035 -0.87987 D15 1.10054 0.00036 0.00235 0.05809 0.06039 1.16093 D16 -3.12765 0.00008 0.00051 0.00254 0.00297 -3.12468 D17 0.00942 0.00026 0.00092 0.01004 0.01094 0.02035 D18 0.00527 0.00007 0.00071 0.00200 0.00264 0.00791 D19 -3.14085 0.00025 0.00112 0.00950 0.01061 -3.13024 D20 3.12159 0.00014 0.00035 0.00503 0.00538 3.12696 D21 -0.01309 -0.00023 -0.00127 -0.00918 -0.01059 -0.02368 D22 -0.01124 0.00014 0.00017 0.00555 0.00569 -0.00555 D23 3.13728 -0.00022 -0.00145 -0.00866 -0.01027 3.12700 D24 0.00215 -0.00016 -0.00098 -0.00601 -0.00694 -0.00480 D25 3.13954 0.00014 0.00042 0.00589 0.00642 -3.13722 D26 -3.13492 -0.00035 -0.00138 -0.01348 -0.01491 3.13335 D27 0.00247 -0.00004 0.00002 -0.00158 -0.00154 0.00093 D28 -0.00395 0.00007 0.00033 0.00267 0.00301 -0.00094 D29 3.13577 0.00028 0.00131 0.01105 0.01252 -3.13489 D30 -3.14134 -0.00024 -0.00108 -0.00925 -0.01034 3.13150 D31 -0.00162 -0.00003 -0.00010 -0.00087 -0.00084 -0.00245 D32 -0.00171 0.00012 0.00058 0.00445 0.00498 0.00327 D33 3.13769 0.00023 0.00108 0.00855 0.00952 -3.13597 D34 -3.14143 -0.00011 -0.00047 -0.00405 -0.00434 3.13741 D35 -0.00202 -0.00000 0.00003 0.00005 0.00020 -0.00182 D36 0.00948 -0.00022 -0.00082 -0.00867 -0.00944 0.00004 D37 -3.13923 0.00017 0.00093 0.00604 0.00681 -3.13242 D38 -3.12986 -0.00033 -0.00133 -0.01287 -0.01413 3.13920 D39 0.00461 0.00006 0.00042 0.00184 0.00213 0.00674 D40 0.01212 -0.00010 -0.00022 -0.00341 -0.00364 0.00848 D41 -3.12741 -0.00016 -0.00058 -0.00707 -0.00756 -3.13497 D42 -3.13175 0.00002 0.00028 0.00089 0.00108 -3.13067 D43 0.01190 -0.00004 -0.00008 -0.00276 -0.00284 0.00906 D44 3.11991 0.00017 0.00070 0.00830 0.00902 3.12893 D45 -1.08753 0.00119 0.00276 0.02503 0.02773 -1.05980 D46 1.04642 -0.00123 -0.00253 -0.01385 -0.01624 1.03018 D47 -0.01971 0.00013 0.00036 0.00488 0.00520 -0.01451 D48 2.05603 0.00116 0.00242 0.02162 0.02391 2.07994 D49 -2.09320 -0.00127 -0.00286 -0.01727 -0.02006 -2.11326 D50 -1.10045 0.00067 0.00227 0.05485 0.05715 -1.04331 D51 1.01069 0.00044 0.00239 0.04952 0.05193 1.06262 D52 3.09807 0.00007 0.00055 0.04269 0.04327 3.14135 D53 3.03017 0.00054 -0.00012 0.04377 0.04363 3.07380 D54 -1.14187 0.00031 -0.00000 0.03843 0.03841 -1.10347 D55 0.94551 -0.00006 -0.00184 0.03160 0.02975 0.97526 D56 0.97884 0.00009 0.00052 0.03648 0.03700 1.01584 D57 3.08998 -0.00014 0.00064 0.03114 0.03178 3.12176 D58 -1.10582 -0.00051 -0.00120 0.02431 0.02312 -1.08270 D59 0.99570 -0.00036 -0.00301 -0.01349 -0.01652 0.97917 D60 3.08910 -0.00002 -0.00163 -0.00695 -0.00861 3.08049 D61 -1.10040 -0.00031 -0.00253 -0.01285 -0.01539 -1.11580 D62 -3.10718 -0.00025 0.00083 -0.00470 -0.00385 -3.11103 D63 -1.01377 0.00009 0.00221 0.00184 0.00406 -1.00971 D64 1.07991 -0.00020 0.00131 -0.00406 -0.00272 1.07719 D65 -1.05515 0.00019 0.00012 0.00203 0.00216 -1.05299 D66 1.03825 0.00053 0.00150 0.00857 0.01008 1.04832 D67 3.13194 0.00023 0.00061 0.00267 0.00329 3.13523 Item Value Threshold Converged? Maximum Force 0.024151 0.000450 NO RMS Force 0.003162 0.000300 NO Maximum Displacement 0.245869 0.001800 NO RMS Displacement 0.066234 0.001200 NO Predicted change in Energy=-2.259994D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050462 -0.068142 -0.034055 2 6 0 -0.028491 -0.037514 1.477714 3 6 0 1.185208 -0.036817 2.170734 4 6 0 1.217776 -0.028917 3.564495 5 6 0 0.036066 -0.015822 4.290377 6 6 0 -1.196224 -0.009337 3.624380 7 6 0 -1.208452 -0.020309 2.223021 8 1 0 -2.153893 -0.006821 1.696594 9 6 0 -2.443313 0.011939 4.423644 10 8 0 -2.399675 0.032565 5.643152 11 6 0 -3.784200 0.010308 3.708334 12 1 0 -4.565406 0.014497 4.462334 13 1 0 -3.892954 0.888528 3.069426 14 1 0 -3.896590 -0.869769 3.072836 15 1 0 0.041611 -0.003364 5.370825 16 1 0 2.167159 -0.024411 4.082824 17 1 0 2.115272 -0.039264 1.614788 18 6 0 0.153553 -1.462621 -0.667209 19 6 0 -0.966977 -2.444680 -0.314268 20 1 0 -1.051260 -2.602707 0.760830 21 1 0 -1.932103 -2.081075 -0.676737 22 1 0 -0.787122 -3.415163 -0.779149 23 6 0 0.312703 -1.332767 -2.186462 24 1 0 1.129580 -0.658147 -2.450020 25 1 0 0.519182 -2.301254 -2.643634 26 1 0 -0.600355 -0.940927 -2.641276 27 1 0 1.089715 -1.863521 -0.265197 28 1 0 -0.994466 0.348926 -0.395994 29 1 0 0.739048 0.589061 -0.406595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512240 0.000000 3 C 2.527639 1.397620 0.000000 4 C 3.815695 2.430619 1.394164 0.000000 5 C 4.325614 2.813487 2.411193 1.386908 0.000000 6 C 3.834107 2.443884 2.790172 2.414822 1.400761 7 C 2.537247 1.395739 2.394288 2.772402 2.413049 8 H 2.724579 2.136863 3.372729 3.854568 3.394659 9 C 5.059963 3.809503 4.271316 3.760768 2.483113 10 O 6.144887 4.793569 4.991381 4.172595 2.786607 11 C 5.287006 4.368444 5.202062 5.004198 3.864439 12 H 6.372524 5.430861 6.190607 5.852623 4.604784 13 H 5.031060 4.280792 5.239431 5.215972 4.212573 14 H 5.008800 4.266058 5.228027 5.206294 4.204452 15 H 5.406053 3.893892 3.398458 2.155654 1.080535 16 H 4.676372 3.407000 2.149528 1.081672 2.141194 17 H 2.722117 2.148141 1.083559 2.146384 3.388572 18 C 1.545017 2.581621 3.339334 4.592972 5.165722 19 C 2.562509 3.144265 4.074917 5.064964 5.301717 20 H 2.838566 2.853102 3.684211 4.430966 4.509097 21 H 2.829402 3.527257 4.690918 5.667551 5.728104 22 H 3.507191 4.132489 4.899502 5.861188 6.158998 23 C 2.522701 3.901318 4.628813 5.965961 6.615158 24 H 2.752724 4.141667 4.662672 6.047983 6.858666 25 H 3.481550 4.733918 5.361848 6.647738 7.316906 26 H 2.803879 4.255498 5.211631 6.530617 7.022013 27 H 2.139350 2.760874 3.046265 4.248378 5.027666 28 H 1.093659 2.143182 3.389376 4.552170 4.812183 29 H 1.092716 2.128928 2.689500 4.047300 4.787652 6 7 8 9 10 6 C 0.000000 7 C 1.401456 0.000000 8 H 2.152555 1.082204 0.000000 9 C 1.481387 2.523621 2.742429 0.000000 10 O 2.350637 3.622031 3.954400 1.220464 0.000000 11 C 2.589412 2.973478 2.589458 1.519753 2.379271 12 H 3.471905 4.035452 3.669491 2.122447 2.466789 13 H 2.895944 2.957860 2.389697 2.168819 3.096228 14 H 2.887304 2.944461 2.382376 2.171199 3.108294 15 H 2.140641 3.386978 4.280213 2.659368 2.456691 16 H 3.394517 3.854042 4.936182 4.623195 4.826370 17 H 3.873675 3.378971 4.270071 5.354716 6.051250 18 C 4.727755 3.505531 3.609879 5.902103 6.969592 19 C 4.636421 3.517630 3.375721 5.537360 6.609102 20 H 3.866070 2.971782 2.971544 4.710668 5.709637 21 H 4.830447 3.630292 3.159813 5.536779 6.680351 22 H 5.581943 4.551437 4.428788 6.446476 7.465462 23 C 6.147700 4.845616 4.787520 7.286793 8.397856 24 H 6.536715 5.264080 5.329148 7.775720 8.856193 25 H 6.890827 5.645508 5.589931 8.004602 9.090504 26 H 6.362497 4.987856 4.701399 7.363256 8.533287 27 H 4.877738 3.856194 4.221013 6.163187 7.118959 28 H 4.041344 2.653557 2.418626 5.043969 6.208541 29 H 4.511332 3.328509 3.625960 5.813063 6.838181 11 12 13 14 15 11 C 0.000000 12 H 1.085733 0.000000 13 H 1.091467 1.776602 0.000000 14 H 1.091341 1.777624 1.758304 0.000000 15 H 4.171439 4.695773 4.644644 4.641212 0.000000 16 H 5.963231 6.743365 6.211716 6.205140 2.485426 17 H 6.260124 7.262428 6.251044 6.241644 4.290591 18 C 6.068014 7.124792 5.988703 5.544643 6.212875 19 C 5.490450 6.466233 5.578620 4.747152 6.268777 20 H 4.794224 5.735861 5.059008 4.055163 5.403981 21 H 5.199326 6.142943 5.166935 4.402927 6.692193 22 H 6.391701 7.315131 6.555874 5.566472 7.081622 23 C 7.303224 8.355690 7.088446 6.752239 7.678112 24 H 7.906793 8.981422 7.621176 7.470549 7.923259 25 H 8.013109 9.039387 7.891813 7.363845 8.351044 26 H 7.166538 8.191199 6.841070 6.597068 8.092275 27 H 6.561649 7.606372 6.597005 6.082207 6.026895 28 H 4.974212 6.038775 4.549894 4.684050 5.869733 29 H 6.142261 7.223145 5.798953 5.976936 5.849442 16 17 18 19 20 16 H 0.000000 17 H 2.468626 0.000000 18 C 5.355919 3.328933 0.000000 19 C 5.917342 4.359764 1.531208 0.000000 20 H 5.295421 4.162620 2.188759 1.089914 0.000000 21 H 6.609632 5.079500 2.175440 1.093188 1.764818 22 H 6.622973 5.054851 2.170213 1.091009 1.761077 23 C 6.667440 4.401353 1.533076 2.525676 3.487072 24 H 6.645016 4.228152 2.185914 3.485497 4.341305 25 H 7.290068 5.079199 2.177900 2.766801 3.761321 26 H 7.328892 5.128519 2.176576 2.794754 3.813024 27 H 4.842365 2.813188 1.094867 2.137788 2.486544 28 H 5.495004 3.723494 2.161761 2.794937 3.170742 29 H 4.750867 2.524831 2.149447 3.481757 3.841284 21 22 23 24 25 21 H 0.000000 22 H 1.761040 0.000000 23 C 2.806847 2.743450 0.000000 24 H 3.813550 3.750559 1.091725 0.000000 25 H 3.150550 2.534468 1.090691 1.763484 0.000000 26 H 2.633042 3.102297 1.092734 1.763297 1.761777 27 H 3.057463 2.488826 2.139324 2.495589 2.484770 28 H 2.619712 3.789218 2.782546 3.121664 3.790313 29 H 3.786510 4.301372 2.653888 2.425618 3.661503 26 27 28 29 26 H 0.000000 27 H 3.058311 0.000000 28 H 2.619225 3.042342 0.000000 29 H 3.021368 2.481556 1.750100 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 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 2.012396 0.114020 -0.869206 2 6 0 0.637923 0.601325 -0.468926 3 6 0 0.432841 1.938155 -0.116547 4 6 0 -0.825505 2.394427 0.273417 5 6 0 -1.903155 1.522267 0.312418 6 6 0 -1.730773 0.177981 -0.041576 7 6 0 -0.457699 -0.262408 -0.428124 8 1 0 -0.313270 -1.296633 -0.712170 9 6 0 -2.899926 -0.730700 0.001868 10 8 0 -3.998687 -0.314453 0.332007 11 6 0 -2.718954 -2.192483 -0.372419 12 1 0 -3.679775 -2.686556 -0.265043 13 1 0 -2.370941 -2.297303 -1.401593 14 1 0 -1.984672 -2.681184 0.270252 15 1 0 -2.886945 1.859073 0.606142 16 1 0 -0.965182 3.433749 0.538585 17 1 0 1.265286 2.630969 -0.150380 18 6 0 2.969776 -0.192133 0.304154 19 6 0 2.473967 -1.337045 1.191817 20 1 0 1.501424 -1.122177 1.634428 21 1 0 2.384541 -2.263635 0.618672 22 1 0 3.175584 -1.522367 2.006489 23 6 0 4.378910 -0.478908 -0.227279 24 1 0 4.755233 0.344873 -0.836893 25 1 0 5.082405 -0.636757 0.591125 26 1 0 4.385482 -1.379195 -0.846561 27 1 0 3.021356 0.711539 0.920148 28 1 0 1.918016 -0.781217 -1.490280 29 1 0 2.482143 0.875458 -1.496564 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4424390 0.4230576 0.3526477 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 757.7718759723 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 1.50D-06 NBF= 447 NBsUse= 446 1.00D-06 EigRej= 7.31D-07 NBFU= 446 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146496/Gau-2730799.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999980 0.005920 -0.002162 0.000725 Ang= 0.73 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -542.315381295 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0044 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 -0.000110329 0.000277373 0.001308599 2 6 -0.000216022 -0.000600232 0.000265467 3 6 -0.001712434 -0.000535933 0.001733438 4 6 -0.002306270 0.000242885 -0.001474625 5 6 -0.000617998 0.000064476 -0.001917337 6 6 0.008467492 -0.000300876 -0.006469287 7 6 0.001099511 0.000354700 0.001803369 8 1 -0.000316872 -0.000121353 -0.000596015 9 6 -0.005882673 0.000449387 0.007591479 10 8 -0.001190688 -0.000223858 -0.004468469 11 6 0.001296771 -0.000019597 0.002166717 12 1 -0.001605712 0.000006851 0.000442710 13 1 0.000333238 0.001034624 -0.000312980 14 1 0.000328926 -0.001008674 -0.000237542 15 1 -0.000203798 -0.000053484 0.001011203 16 1 0.001308045 -0.000072204 0.000323241 17 1 0.000895063 0.000083346 -0.000511454 18 6 0.000876119 -0.000102430 -0.000121449 19 6 0.000402089 0.000787128 -0.000646267 20 1 0.000210506 0.000242681 0.001143773 21 1 -0.001062765 0.000423089 -0.000492873 22 1 0.000180942 -0.001095880 -0.000331101 23 6 -0.000585386 0.000018754 0.001081720 24 1 0.000739232 0.000500618 0.000145495 25 1 0.000125708 -0.001192372 -0.000508291 26 1 -0.001012859 0.000459078 -0.000580735 27 1 0.001091768 -0.000791083 0.000374630 28 1 -0.001135523 0.000218712 -0.000165799 29 1 0.000603923 0.000954275 -0.000557615 ------------------------------------------------------------------- Cartesian Forces: Max 0.008467492 RMS 0.001810148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008455744 RMS 0.000985719 Search for a local minimum. Step number 3 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.59D-03 DEPred=-2.26D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 8.4853D-01 9.0691D-01 Trust test= 1.15D+00 RLast= 3.02D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00254 0.00256 0.00452 0.00568 Eigenvalues --- 0.01306 0.01896 0.02571 0.02734 0.02806 Eigenvalues --- 0.02808 0.02820 0.02832 0.02846 0.02856 Eigenvalues --- 0.02867 0.03353 0.03754 0.04628 0.04897 Eigenvalues --- 0.05315 0.05333 0.05363 0.05456 0.05505 Eigenvalues --- 0.06914 0.07362 0.09713 0.13085 0.15376 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16014 0.16266 0.16701 0.17184 0.21997 Eigenvalues --- 0.22126 0.23397 0.23648 0.24595 0.24999 Eigenvalues --- 0.25017 0.25660 0.28399 0.28602 0.28641 Eigenvalues --- 0.29640 0.30839 0.31735 0.32058 0.32081 Eigenvalues --- 0.32114 0.32129 0.32134 0.32137 0.32144 Eigenvalues --- 0.32149 0.32151 0.32188 0.32832 0.33227 Eigenvalues --- 0.33293 0.33566 0.33924 0.42275 0.50371 Eigenvalues --- 0.50778 0.55952 0.56230 0.56800 0.61547 Eigenvalues --- 1.00529 RFO step: Lambda=-4.22846773D-04 EMin= 2.32853794D-03 Quartic linear search produced a step of 0.01149. Iteration 1 RMS(Cart)= 0.02739077 RMS(Int)= 0.00021333 Iteration 2 RMS(Cart)= 0.00036642 RMS(Int)= 0.00000710 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85772 -0.00067 -0.00013 -0.00267 -0.00280 2.85492 R2 2.91966 0.00078 0.00001 0.00284 0.00285 2.92251 R3 2.06672 0.00112 -0.00015 0.00263 0.00249 2.06920 R4 2.06493 0.00120 -0.00016 0.00283 0.00267 2.06761 R5 2.64112 -0.00106 0.00028 -0.00002 0.00026 2.64138 R6 2.63756 -0.00094 0.00020 -0.00013 0.00007 2.63763 R7 2.63459 -0.00171 0.00025 -0.00125 -0.00100 2.63359 R8 2.04763 0.00103 -0.00016 0.00220 0.00204 2.04967 R9 2.62088 -0.00103 0.00018 -0.00050 -0.00032 2.62056 R10 2.04406 0.00130 -0.00018 0.00293 0.00275 2.04681 R11 2.64705 -0.00165 0.00020 -0.00142 -0.00123 2.64583 R12 2.04192 0.00101 -0.00014 0.00217 0.00203 2.04395 R13 2.64837 -0.00164 0.00018 -0.00140 -0.00122 2.64715 R14 2.79942 0.00846 0.00068 0.02060 0.02127 2.82069 R15 2.04507 0.00057 -0.00010 0.00103 0.00093 2.04600 R16 2.30634 -0.00451 -0.00006 -0.00470 -0.00476 2.30158 R17 2.87192 -0.00128 -0.00015 -0.00489 -0.00504 2.86688 R18 2.05174 0.00146 -0.00019 0.00342 0.00322 2.05496 R19 2.06257 0.00098 -0.00016 0.00214 0.00198 2.06455 R20 2.06234 0.00092 -0.00016 0.00191 0.00175 2.06408 R21 2.89356 -0.00011 -0.00005 -0.00068 -0.00073 2.89283 R22 2.89709 -0.00023 -0.00004 -0.00104 -0.00108 2.89601 R23 2.06900 0.00136 -0.00017 0.00333 0.00317 2.07216 R24 2.05964 0.00108 -0.00015 0.00242 0.00226 2.06190 R25 2.06583 0.00124 -0.00014 0.00305 0.00291 2.06874 R26 2.06171 0.00115 -0.00016 0.00264 0.00248 2.06419 R27 2.06306 0.00083 -0.00015 0.00166 0.00151 2.06457 R28 2.06111 0.00130 -0.00016 0.00308 0.00291 2.06402 R29 2.06497 0.00125 -0.00014 0.00306 0.00292 2.06788 A1 2.01090 -0.00128 0.00017 -0.00524 -0.00508 2.00582 A2 1.91310 0.00017 -0.00007 -0.00281 -0.00290 1.91020 A3 1.89457 0.00056 -0.00000 0.00479 0.00480 1.89937 A4 1.89922 0.00043 -0.00007 -0.00025 -0.00034 1.89888 A5 1.88359 0.00038 -0.00011 0.00287 0.00277 1.88636 A6 1.85612 -0.00018 0.00007 0.00125 0.00133 1.85744 A7 2.10404 -0.00001 0.00003 0.00002 0.00005 2.10409 A8 2.11974 0.00008 0.00000 0.00034 0.00035 2.12009 A9 2.05937 -0.00007 -0.00004 -0.00037 -0.00040 2.05896 A10 2.11297 0.00005 0.00006 0.00062 0.00068 2.11365 A11 2.08400 -0.00000 -0.00006 -0.00037 -0.00044 2.08357 A12 2.08620 -0.00005 0.00000 -0.00025 -0.00025 2.08595 A13 2.09830 -0.00001 -0.00002 -0.00019 -0.00021 2.09809 A14 2.09391 -0.00035 0.00004 -0.00196 -0.00192 2.09199 A15 2.09094 0.00036 -0.00002 0.00215 0.00214 2.09307 A16 2.09528 -0.00008 -0.00008 -0.00075 -0.00084 2.09445 A17 2.11657 0.00025 0.00039 0.00353 0.00392 2.12049 A18 2.07131 -0.00017 -0.00031 -0.00278 -0.00309 2.06823 A19 2.07494 0.00031 0.00016 0.00169 0.00186 2.07680 A20 2.07617 -0.00110 -0.00014 -0.00492 -0.00506 2.07111 A21 2.13207 0.00079 -0.00003 0.00322 0.00320 2.13527 A22 2.12547 -0.00020 -0.00008 -0.00100 -0.00108 2.12439 A23 2.07027 -0.00028 0.00024 -0.00084 -0.00061 2.06966 A24 2.08740 0.00048 -0.00015 0.00185 0.00169 2.08910 A25 2.10512 0.00085 -0.00030 0.00217 0.00188 2.10699 A26 2.08151 0.00067 -0.00023 0.00159 0.00136 2.08287 A27 2.09656 -0.00152 0.00052 -0.00376 -0.00323 2.09332 A28 1.88385 0.00144 -0.00022 0.00869 0.00848 1.89233 A29 1.94182 -0.00086 -0.00007 -0.00605 -0.00614 1.93568 A30 1.94530 -0.00088 -0.00006 -0.00618 -0.00626 1.93904 A31 1.90892 -0.00018 0.00032 0.00135 0.00169 1.91061 A32 1.91071 -0.00019 0.00038 0.00147 0.00186 1.91257 A33 1.87312 0.00065 -0.00032 0.00079 0.00042 1.87354 A34 1.96902 -0.00074 0.00000 -0.00712 -0.00712 1.96190 A35 1.92130 0.00044 0.00001 0.00087 0.00084 1.92214 A36 1.86808 0.00027 -0.00017 0.00495 0.00477 1.87285 A37 1.93768 -0.00003 0.00019 -0.00217 -0.00198 1.93570 A38 1.88204 0.00015 -0.00003 0.00082 0.00080 1.88284 A39 1.88191 -0.00007 -0.00001 0.00341 0.00339 1.88530 A40 1.95729 -0.00075 -0.00000 -0.00538 -0.00539 1.95190 A41 1.93512 0.00003 -0.00005 0.00016 0.00011 1.93524 A42 1.93014 0.00030 -0.00004 0.00215 0.00210 1.93224 A43 1.88285 0.00028 -0.00002 0.00070 0.00067 1.88352 A44 1.87977 0.00019 0.00015 0.00155 0.00171 1.88148 A45 1.87562 -0.00002 -0.00003 0.00108 0.00105 1.87666 A46 1.94900 -0.00052 0.00005 -0.00324 -0.00319 1.94581 A47 1.93887 -0.00001 -0.00005 -0.00031 -0.00036 1.93851 A48 1.93488 0.00020 -0.00001 0.00148 0.00147 1.93636 A49 1.88164 0.00023 0.00007 0.00127 0.00134 1.88298 A50 1.87879 0.00017 -0.00003 0.00093 0.00090 1.87968 A51 1.87772 -0.00005 -0.00003 0.00001 -0.00002 1.87771 D1 1.40630 -0.00011 -0.00068 -0.03194 -0.03263 1.37367 D2 -1.72598 -0.00009 -0.00068 -0.03127 -0.03196 -1.75794 D3 -2.72817 -0.00035 -0.00070 -0.03835 -0.03905 -2.76721 D4 0.42274 -0.00034 -0.00070 -0.03769 -0.03838 0.38436 D5 -0.70761 -0.00016 -0.00066 -0.03572 -0.03637 -0.74398 D6 2.44330 -0.00014 -0.00065 -0.03505 -0.03571 2.40759 D7 1.10839 -0.00014 0.00052 -0.00726 -0.00674 1.10165 D8 -2.99973 -0.00038 0.00078 -0.01466 -0.01388 -3.01361 D9 -0.95893 -0.00007 0.00066 -0.00735 -0.00668 -0.96560 D10 -1.04769 0.00023 0.00054 0.00044 0.00097 -1.04672 D11 1.12738 -0.00002 0.00080 -0.00697 -0.00617 1.12121 D12 -3.11500 0.00029 0.00069 0.00034 0.00103 -3.11397 D13 -3.05494 0.00002 0.00055 -0.00242 -0.00187 -3.05681 D14 -0.87987 -0.00023 0.00081 -0.00982 -0.00901 -0.88889 D15 1.16093 0.00008 0.00069 -0.00251 -0.00181 1.15912 D16 -3.12468 -0.00002 0.00003 -0.00054 -0.00050 -3.12519 D17 0.02035 0.00004 0.00013 0.00200 0.00213 0.02248 D18 0.00791 -0.00004 0.00003 -0.00117 -0.00114 0.00677 D19 -3.13024 0.00002 0.00012 0.00137 0.00149 -3.12875 D20 3.12696 -0.00000 0.00006 0.00009 0.00015 3.12712 D21 -0.02368 0.00005 -0.00012 0.00093 0.00081 -0.02287 D22 -0.00555 0.00001 0.00007 0.00074 0.00080 -0.00474 D23 3.12700 0.00006 -0.00012 0.00158 0.00146 3.12846 D24 -0.00480 0.00005 -0.00008 0.00130 0.00123 -0.00357 D25 -3.13722 -0.00002 0.00007 -0.00018 -0.00010 -3.13732 D26 3.13335 -0.00001 -0.00017 -0.00124 -0.00141 3.13194 D27 0.00093 -0.00008 -0.00002 -0.00272 -0.00274 -0.00181 D28 -0.00094 -0.00003 0.00003 -0.00095 -0.00092 -0.00186 D29 -3.13489 -0.00005 0.00014 -0.00114 -0.00100 -3.13589 D30 3.13150 0.00003 -0.00012 0.00050 0.00039 3.13189 D31 -0.00245 0.00001 -0.00001 0.00032 0.00031 -0.00214 D32 0.00327 0.00001 0.00006 0.00051 0.00057 0.00383 D33 -3.13597 0.00003 0.00011 0.00154 0.00164 -3.13433 D34 3.13741 0.00003 -0.00005 0.00072 0.00067 3.13809 D35 -0.00182 0.00005 0.00000 0.00174 0.00175 -0.00008 D36 0.00004 0.00000 -0.00011 -0.00041 -0.00052 -0.00048 D37 -3.13242 -0.00004 0.00008 -0.00125 -0.00117 -3.13359 D38 3.13920 -0.00002 -0.00016 -0.00148 -0.00165 3.13755 D39 0.00674 -0.00007 0.00002 -0.00232 -0.00230 0.00444 D40 0.00848 -0.00010 -0.00004 -0.00507 -0.00512 0.00337 D41 -3.13497 -0.00004 -0.00009 -0.00084 -0.00093 -3.13590 D42 -3.13067 -0.00008 0.00001 -0.00401 -0.00400 -3.13467 D43 0.00906 -0.00002 -0.00003 0.00022 0.00019 0.00925 D44 3.12893 -0.00002 0.00010 0.00111 0.00121 3.13014 D45 -1.05980 0.00016 0.00032 0.00468 0.00498 -1.05482 D46 1.03018 -0.00018 -0.00019 -0.00257 -0.00273 1.02746 D47 -0.01451 0.00004 0.00006 0.00532 0.00537 -0.00914 D48 2.07994 0.00022 0.00027 0.00889 0.00914 2.08908 D49 -2.11326 -0.00012 -0.00023 0.00165 0.00143 -2.11183 D50 -1.04331 0.00010 0.00066 0.02392 0.02459 -1.01872 D51 1.06262 -0.00003 0.00060 0.02124 0.02185 1.08446 D52 3.14135 0.00015 0.00050 0.02409 0.02459 -3.11725 D53 3.07380 0.00009 0.00050 0.02978 0.03027 3.10406 D54 -1.10347 -0.00004 0.00044 0.02710 0.02753 -1.07594 D55 0.97526 0.00015 0.00034 0.02994 0.03027 1.00554 D56 1.01584 0.00010 0.00043 0.02638 0.02680 1.04264 D57 3.12176 -0.00003 0.00037 0.02370 0.02407 -3.13736 D58 -1.08270 0.00015 0.00027 0.02654 0.02681 -1.05589 D59 0.97917 0.00047 -0.00019 0.02220 0.02201 1.00118 D60 3.08049 0.00040 -0.00010 0.02140 0.02130 3.10179 D61 -1.11580 0.00046 -0.00018 0.02219 0.02202 -1.09378 D62 -3.11103 -0.00019 -0.00004 0.01206 0.01201 -3.09902 D63 -1.00971 -0.00026 0.00005 0.01126 0.01130 -0.99841 D64 1.07719 -0.00020 -0.00003 0.01205 0.01201 1.08920 D65 -1.05299 -0.00006 0.00002 0.01388 0.01390 -1.03909 D66 1.04832 -0.00013 0.00012 0.01308 0.01320 1.06152 D67 3.13523 -0.00007 0.00004 0.01387 0.01391 -3.13405 Item Value Threshold Converged? Maximum Force 0.008456 0.000450 NO RMS Force 0.000986 0.000300 NO Maximum Displacement 0.127366 0.001800 NO RMS Displacement 0.027385 0.001200 NO Predicted change in Energy=-2.150568D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061618 -0.064689 -0.039007 2 6 0 -0.038162 -0.041428 1.471389 3 6 0 1.176100 -0.056968 2.163526 4 6 0 1.210710 -0.055380 3.556731 5 6 0 0.030207 -0.033920 4.284054 6 6 0 -1.201620 -0.011504 3.618912 7 6 0 -1.217070 -0.015898 2.218192 8 1 0 -2.163059 0.008797 1.692141 9 6 0 -2.453478 0.020767 4.431193 10 8 0 -2.405472 0.031015 5.648149 11 6 0 -3.796748 0.037806 3.726287 12 1 0 -4.580354 0.048928 4.480184 13 1 0 -3.891629 0.920389 3.089394 14 1 0 -3.916383 -0.839601 3.086842 15 1 0 0.032935 -0.027011 5.365638 16 1 0 2.163086 -0.063597 4.072558 17 1 0 2.106382 -0.064742 1.605891 18 6 0 0.172914 -1.455588 -0.673145 19 6 0 -0.925344 -2.456907 -0.306262 20 1 0 -1.009532 -2.589390 0.773499 21 1 0 -1.898283 -2.123821 -0.681592 22 1 0 -0.719722 -3.434694 -0.747645 23 6 0 0.308698 -1.325704 -2.194084 24 1 0 1.118938 -0.645482 -2.466879 25 1 0 0.514961 -2.294658 -2.654037 26 1 0 -0.613889 -0.938920 -2.637565 27 1 0 1.122211 -1.837801 -0.279250 28 1 0 -1.019711 0.328287 -0.394814 29 1 0 0.709862 0.614189 -0.414593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510757 0.000000 3 C 2.526490 1.397758 0.000000 4 C 3.814215 2.430746 1.393636 0.000000 5 C 4.324145 2.813505 2.410444 1.386739 0.000000 6 C 3.831815 2.442618 2.788148 2.413530 1.400112 7 C 2.536217 1.395776 2.394147 2.772609 2.413257 8 H 2.723661 2.136923 3.372908 3.855273 3.395622 9 C 5.070600 3.820740 4.280443 3.767858 2.488640 10 O 6.151955 4.801533 4.997799 4.178308 2.792401 11 C 5.304634 4.383812 5.213485 5.011194 3.868053 12 H 6.391789 5.449084 6.206036 5.865157 4.615475 13 H 5.042445 4.288617 5.243504 5.215783 4.209360 14 H 5.023011 4.276373 5.234349 5.207963 4.202144 15 H 5.405603 3.894924 3.400184 2.158727 1.081610 16 H 4.674855 3.407647 2.149090 1.083127 2.143544 17 H 2.721381 2.148884 1.084638 2.146647 3.388806 18 C 1.546524 2.577485 3.318014 4.574872 5.159004 19 C 2.557373 3.127567 4.034306 5.025214 5.277777 20 H 2.816527 2.814733 3.622475 4.370019 4.464917 21 H 2.833069 3.525867 4.671018 5.648687 5.722272 22 H 3.506024 4.111313 4.845419 5.802929 6.119285 23 C 2.524213 3.899407 4.620697 5.958123 6.611545 24 H 2.761448 4.148942 4.668004 6.053141 6.865452 25 H 3.484765 4.733089 5.352875 6.638680 7.313208 26 H 2.796746 4.245051 5.199266 6.517600 7.010185 27 H 2.145483 2.763722 3.023478 4.230793 5.026947 28 H 1.094975 2.140758 3.393392 4.553755 4.808880 29 H 1.094131 2.132207 2.704538 4.058397 4.791582 6 7 8 9 10 6 C 0.000000 7 C 1.400813 0.000000 8 H 2.153421 1.082697 0.000000 9 C 1.492645 2.535236 2.754431 0.000000 10 O 2.359845 3.630303 3.963490 1.217945 0.000000 11 C 2.597816 2.988641 2.609125 1.517089 2.372604 12 H 3.487303 4.053701 3.690273 2.127627 2.468720 13 H 2.895680 2.964606 2.402347 2.162874 3.089802 14 H 2.887695 2.952851 2.395645 2.165088 3.098567 15 H 2.139023 3.386599 4.279983 2.656636 2.455403 16 H 3.395549 3.855697 4.938335 4.631241 4.833545 17 H 3.872721 3.379738 4.270945 5.364882 6.058534 18 C 4.732492 3.516332 3.632598 5.927210 6.986903 19 C 4.632852 3.523705 3.406647 5.560354 6.620841 20 H 3.844317 2.958559 2.987491 4.719812 5.707660 21 H 4.841648 3.649128 3.201995 5.572079 6.705682 22 H 5.569316 4.553209 4.460202 6.462699 7.467200 23 C 6.148098 4.848890 4.795124 7.303211 8.408806 24 H 6.543988 5.272874 5.338261 7.796758 8.873150 25 H 6.892701 5.650778 5.600621 8.023297 9.102964 26 H 6.352089 4.979375 4.695152 7.366982 8.532503 27 H 4.891955 3.876697 4.253152 6.199040 7.146403 28 H 4.032189 2.642956 2.400979 5.043868 6.206940 29 H 4.507153 3.322896 3.613656 5.817260 6.841216 11 12 13 14 15 11 C 0.000000 12 H 1.087439 0.000000 13 H 1.092514 1.779911 0.000000 14 H 1.092266 1.780939 1.760165 0.000000 15 H 4.166310 4.698109 4.634766 4.631449 0.000000 16 H 5.970746 6.756686 6.212440 6.207557 2.492176 17 H 6.273239 7.279211 6.256788 6.250386 4.293752 18 C 6.110928 7.170351 6.026813 5.589213 6.207038 19 C 5.543465 6.522912 5.633423 4.803660 6.244449 20 H 4.836289 5.783685 5.097882 4.106471 5.360995 21 H 5.263668 6.209531 5.240322 4.463524 6.685447 22 H 6.445340 7.373622 6.614424 5.626406 7.039249 23 C 7.332437 8.386793 7.113566 6.780545 7.675418 24 H 7.936382 9.012537 7.643946 7.499064 7.931597 25 H 8.046101 9.074786 7.920957 7.396735 8.348039 26 H 7.182145 8.207987 6.855558 6.609476 8.080917 27 H 6.615012 7.663629 6.640329 6.141206 6.027457 28 H 4.977930 6.043330 4.553922 4.677243 5.866610 29 H 6.147247 7.229437 5.791840 5.981280 5.854950 16 17 18 19 20 16 H 0.000000 17 H 2.467318 0.000000 18 C 5.331052 3.296476 0.000000 19 C 5.868593 4.309309 1.530821 0.000000 20 H 5.227708 4.095808 2.185512 1.091110 0.000000 21 H 6.583402 5.050715 2.176342 1.094728 1.767462 22 H 6.550514 4.988243 2.172374 1.092322 1.764201 23 C 6.656010 4.388793 1.532502 2.523163 3.484420 24 H 6.647786 4.230811 2.183739 3.482616 4.336959 25 H 7.276058 5.064793 2.178294 2.759139 3.762837 26 H 7.314610 5.115758 2.178291 2.799333 3.809979 27 H 4.813465 2.768770 1.096542 2.139276 2.493491 28 H 5.499198 3.732258 2.163800 2.788199 3.142912 29 H 4.765058 2.548249 2.153866 3.480987 3.825023 21 22 23 24 25 21 H 0.000000 22 H 1.764017 0.000000 23 C 2.792022 2.756387 0.000000 24 H 3.804781 3.757145 1.092524 0.000000 25 H 3.121453 2.541349 1.092233 1.766238 0.000000 26 H 2.622879 3.132393 1.094277 1.765766 1.764255 27 H 3.060567 2.482374 2.142578 2.491456 2.493408 28 H 2.620489 3.791373 2.781677 3.132969 3.786706 29 H 3.790833 4.306750 2.662838 2.442538 3.676205 26 27 28 29 26 H 0.000000 27 H 3.063280 0.000000 28 H 2.607764 3.048462 0.000000 29 H 3.017627 2.490102 1.753156 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 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 2.011511 0.083977 -0.878954 2 6 0 0.643057 0.582388 -0.477324 3 6 0 0.449126 1.921590 -0.127100 4 6 0 -0.804135 2.389279 0.263827 5 6 0 -1.888570 1.526070 0.307622 6 6 0 -1.726916 0.180425 -0.043692 7 6 0 -0.459404 -0.272419 -0.431792 8 1 0 -0.323071 -1.309042 -0.712967 9 6 0 -2.916239 -0.720196 0.005108 10 8 0 -4.006609 -0.293366 0.340221 11 6 0 -2.756853 -2.182727 -0.365240 12 1 0 -3.722195 -2.671659 -0.257618 13 1 0 -2.408000 -2.288301 -1.395164 14 1 0 -2.023956 -2.673793 0.278780 15 1 0 -2.871343 1.867928 0.602867 16 1 0 -0.932572 3.432019 0.527195 17 1 0 1.287577 2.608559 -0.165993 18 6 0 2.979284 -0.182501 0.297542 19 6 0 2.478316 -1.292256 1.225383 20 1 0 1.497266 -1.060227 1.642786 21 1 0 2.399779 -2.243401 0.689114 22 1 0 3.169115 -1.440418 2.058456 23 6 0 4.379875 -0.505045 -0.234317 24 1 0 4.764377 0.300989 -0.863663 25 1 0 5.085805 -0.656598 0.585236 26 1 0 4.369193 -1.419746 -0.834859 27 1 0 3.043467 0.742421 0.883038 28 1 0 1.907229 -0.834991 -1.465123 29 1 0 2.475895 0.821672 -1.540222 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4515773 0.4206347 0.3522741 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 757.5073059528 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 1.50D-06 NBF= 447 NBsUse= 446 1.00D-06 EigRej= 7.46D-07 NBFU= 446 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146496/Gau-2730799.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999982 0.005646 -0.000411 0.002125 Ang= 0.69 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -542.315648376 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0045 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 -0.000153405 0.000037826 0.000262180 2 6 0.000259405 -0.000226720 0.001088170 3 6 -0.001091675 -0.000206441 0.001050644 4 6 -0.001011022 0.000095169 -0.000966630 5 6 -0.001225186 0.000104251 -0.001109731 6 6 0.003984181 -0.000030595 -0.002970646 7 6 0.000595320 0.000373431 0.001571755 8 1 -0.000208413 -0.000088060 -0.000368496 9 6 -0.002600945 -0.000290726 0.003645110 10 8 0.000393507 0.000038545 -0.001774510 11 6 0.000842866 0.000250356 0.000110715 12 1 -0.000316677 -0.000017286 -0.000117026 13 1 -0.000139554 0.000405870 -0.000169164 14 1 -0.000105754 -0.000456542 -0.000104233 15 1 0.000173533 -0.000036402 0.000336916 16 1 0.000353177 -0.000048547 0.000057707 17 1 0.000289441 0.000006759 -0.000116144 18 6 0.000009399 0.000183838 -0.000171122 19 6 -0.000037671 0.000031094 -0.000057478 20 1 -0.000037695 -0.000129312 0.000278532 21 1 -0.000167760 0.000102727 -0.000090676 22 1 -0.000011886 -0.000293054 -0.000008322 23 6 0.000011035 -0.000032656 0.000369638 24 1 0.000301989 0.000177234 -0.000133299 25 1 0.000075399 -0.000243707 -0.000190905 26 1 -0.000183812 0.000062589 -0.000017199 27 1 0.000173954 -0.000083703 -0.000037323 28 1 -0.000212180 -0.000107973 -0.000222633 29 1 0.000040426 0.000422034 -0.000145833 ------------------------------------------------------------------- Cartesian Forces: Max 0.003984181 RMS 0.000847666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002479404 RMS 0.000398516 Search for a local minimum. Step number 4 out of a maximum of 157 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= -2.67D-04 DEPred=-2.15D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 1.4270D+00 4.0357D-01 Trust test= 1.24D+00 RLast= 1.35D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00232 0.00255 0.00263 0.00450 0.00479 Eigenvalues --- 0.01319 0.01896 0.02566 0.02735 0.02805 Eigenvalues --- 0.02808 0.02820 0.02833 0.02847 0.02855 Eigenvalues --- 0.02866 0.03434 0.03809 0.04659 0.04876 Eigenvalues --- 0.05344 0.05361 0.05383 0.05453 0.05496 Eigenvalues --- 0.07054 0.07326 0.09663 0.13100 0.15619 Eigenvalues --- 0.15926 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16015 0.16270 0.16586 0.17086 0.21982 Eigenvalues --- 0.22037 0.22672 0.23522 0.24166 0.24998 Eigenvalues --- 0.25090 0.25912 0.28410 0.28615 0.28717 Eigenvalues --- 0.30005 0.31050 0.31760 0.32044 0.32081 Eigenvalues --- 0.32089 0.32128 0.32134 0.32137 0.32140 Eigenvalues --- 0.32146 0.32150 0.32189 0.32935 0.33235 Eigenvalues --- 0.33295 0.33593 0.33699 0.38309 0.50395 Eigenvalues --- 0.50938 0.55950 0.56220 0.56816 0.59841 Eigenvalues --- 0.98143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.30277443D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.64217 -0.64217 Iteration 1 RMS(Cart)= 0.03265941 RMS(Int)= 0.00025062 Iteration 2 RMS(Cart)= 0.00045721 RMS(Int)= 0.00000571 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85492 0.00016 -0.00180 0.00177 -0.00003 2.85489 R2 2.92251 0.00025 0.00183 0.00005 0.00188 2.92438 R3 2.06920 0.00022 0.00160 -0.00061 0.00099 2.07019 R4 2.06761 0.00034 0.00172 -0.00020 0.00151 2.06912 R5 2.64138 -0.00092 0.00017 -0.00129 -0.00112 2.64026 R6 2.63763 -0.00091 0.00004 -0.00135 -0.00131 2.63633 R7 2.63359 -0.00136 -0.00064 -0.00179 -0.00243 2.63116 R8 2.04967 0.00031 0.00131 -0.00008 0.00123 2.05090 R9 2.62056 -0.00077 -0.00020 -0.00094 -0.00114 2.61941 R10 2.04681 0.00034 0.00177 -0.00031 0.00145 2.04827 R11 2.64583 -0.00164 -0.00079 -0.00258 -0.00337 2.64246 R12 2.04395 0.00034 0.00130 0.00001 0.00132 2.04526 R13 2.64715 -0.00170 -0.00078 -0.00273 -0.00351 2.64364 R14 2.82069 0.00248 0.01366 -0.00031 0.01335 2.83404 R15 2.04600 0.00036 0.00060 0.00067 0.00127 2.04727 R16 2.30158 -0.00176 -0.00306 -0.00037 -0.00343 2.29815 R17 2.86688 -0.00012 -0.00323 0.00142 -0.00182 2.86507 R18 2.05496 0.00015 0.00207 -0.00139 0.00069 2.05565 R19 2.06455 0.00044 0.00127 0.00050 0.00177 2.06632 R20 2.06408 0.00044 0.00112 0.00059 0.00171 2.06579 R21 2.89283 0.00040 -0.00047 0.00204 0.00157 2.89441 R22 2.89601 -0.00001 -0.00070 0.00027 -0.00043 2.89558 R23 2.07216 0.00017 0.00203 -0.00117 0.00087 2.07303 R24 2.06190 0.00029 0.00145 -0.00025 0.00120 2.06310 R25 2.06874 0.00021 0.00187 -0.00081 0.00106 2.06980 R26 2.06419 0.00026 0.00159 -0.00046 0.00113 2.06532 R27 2.06457 0.00037 0.00097 0.00040 0.00137 2.06594 R28 2.06402 0.00031 0.00187 -0.00046 0.00141 2.06543 R29 2.06788 0.00018 0.00187 -0.00094 0.00093 2.06882 A1 2.00582 -0.00018 -0.00326 0.00200 -0.00127 2.00456 A2 1.91020 0.00021 -0.00186 0.00343 0.00156 1.91176 A3 1.89937 -0.00001 0.00308 -0.00226 0.00083 1.90020 A4 1.89888 -0.00009 -0.00022 -0.00115 -0.00139 1.89749 A5 1.88636 0.00014 0.00178 -0.00071 0.00107 1.88743 A6 1.85744 -0.00007 0.00085 -0.00165 -0.00080 1.85664 A7 2.10409 0.00009 0.00003 0.00041 0.00044 2.10453 A8 2.12009 -0.00003 0.00022 -0.00030 -0.00007 2.12002 A9 2.05896 -0.00006 -0.00026 -0.00009 -0.00035 2.05861 A10 2.11365 0.00001 0.00044 0.00021 0.00064 2.11430 A11 2.08357 0.00005 -0.00028 0.00024 -0.00004 2.08353 A12 2.08595 -0.00005 -0.00016 -0.00045 -0.00061 2.08534 A13 2.09809 -0.00006 -0.00013 -0.00011 -0.00025 2.09784 A14 2.09199 -0.00009 -0.00123 -0.00002 -0.00125 2.09074 A15 2.09307 0.00015 0.00137 0.00014 0.00151 2.09459 A16 2.09445 -0.00017 -0.00054 -0.00087 -0.00140 2.09304 A17 2.12049 -0.00009 0.00252 -0.00156 0.00096 2.12144 A18 2.06823 0.00026 -0.00198 0.00244 0.00045 2.06868 A19 2.07680 0.00048 0.00119 0.00165 0.00284 2.07964 A20 2.07111 -0.00044 -0.00325 -0.00032 -0.00357 2.06754 A21 2.13527 -0.00003 0.00205 -0.00132 0.00073 2.13600 A22 2.12439 -0.00020 -0.00069 -0.00079 -0.00148 2.12291 A23 2.06966 -0.00013 -0.00039 -0.00049 -0.00088 2.06879 A24 2.08910 0.00033 0.00109 0.00129 0.00238 2.09147 A25 2.10699 -0.00022 0.00120 -0.00244 -0.00125 2.10575 A26 2.08287 -0.00062 0.00087 -0.00443 -0.00357 2.07929 A27 2.09332 0.00084 -0.00208 0.00689 0.00480 2.09812 A28 1.89233 0.00040 0.00545 -0.00115 0.00431 1.89664 A29 1.93568 0.00005 -0.00394 0.00323 -0.00073 1.93495 A30 1.93904 -0.00011 -0.00402 0.00167 -0.00236 1.93668 A31 1.91061 -0.00022 0.00108 -0.00166 -0.00057 1.91004 A32 1.91257 -0.00022 0.00119 -0.00222 -0.00102 1.91155 A33 1.87354 0.00009 0.00027 0.00004 0.00028 1.87382 A34 1.96190 -0.00008 -0.00457 0.00307 -0.00150 1.96040 A35 1.92214 0.00002 0.00054 -0.00005 0.00047 1.92261 A36 1.87285 0.00005 0.00306 -0.00190 0.00116 1.87401 A37 1.93570 0.00008 -0.00127 0.00203 0.00074 1.93644 A38 1.88284 0.00002 0.00052 -0.00006 0.00047 1.88331 A39 1.88530 -0.00010 0.00217 -0.00351 -0.00134 1.88396 A40 1.95190 0.00009 -0.00346 0.00303 -0.00044 1.95147 A41 1.93524 -0.00010 0.00007 -0.00098 -0.00091 1.93433 A42 1.93224 0.00015 0.00135 0.00028 0.00163 1.93387 A43 1.88352 0.00001 0.00043 -0.00032 0.00011 1.88363 A44 1.88148 -0.00014 0.00110 -0.00162 -0.00052 1.88096 A45 1.87666 -0.00001 0.00067 -0.00055 0.00012 1.87679 A46 1.94581 0.00006 -0.00205 0.00207 0.00002 1.94583 A47 1.93851 0.00010 -0.00023 0.00089 0.00066 1.93916 A48 1.93636 -0.00011 0.00095 -0.00167 -0.00072 1.93563 A49 1.88298 -0.00008 0.00086 -0.00104 -0.00018 1.88280 A50 1.87968 0.00003 0.00058 -0.00018 0.00040 1.88008 A51 1.87771 0.00000 -0.00001 -0.00017 -0.00018 1.87753 D1 1.37367 -0.00010 -0.02095 -0.02212 -0.04307 1.33060 D2 -1.75794 -0.00012 -0.02052 -0.02380 -0.04433 -1.80227 D3 -2.76721 -0.00018 -0.02507 -0.01952 -0.04459 -2.81181 D4 0.38436 -0.00020 -0.02465 -0.02121 -0.04585 0.33851 D5 -0.74398 -0.00015 -0.02336 -0.02087 -0.04423 -0.78820 D6 2.40759 -0.00017 -0.02293 -0.02256 -0.04548 2.36211 D7 1.10165 0.00005 -0.00433 0.02272 0.01840 1.12004 D8 -3.01361 0.00011 -0.00891 0.02754 0.01863 -2.99498 D9 -0.96560 0.00004 -0.00429 0.02223 0.01795 -0.94765 D10 -1.04672 -0.00003 0.00062 0.01770 0.01832 -1.02840 D11 1.12121 0.00003 -0.00396 0.02252 0.01855 1.13976 D12 -3.11397 -0.00005 0.00066 0.01721 0.01788 -3.09609 D13 -3.05681 0.00003 -0.00120 0.02062 0.01942 -3.03739 D14 -0.88889 0.00009 -0.00579 0.02544 0.01965 -0.86923 D15 1.15912 0.00001 -0.00116 0.02013 0.01897 1.17810 D16 -3.12519 -0.00001 -0.00032 -0.00034 -0.00066 -3.12585 D17 0.02248 -0.00001 0.00137 -0.00130 0.00007 0.02255 D18 0.00677 0.00001 -0.00073 0.00129 0.00055 0.00732 D19 -3.12875 0.00001 0.00096 0.00033 0.00129 -3.12746 D20 3.12712 -0.00001 0.00010 -0.00008 0.00002 3.12713 D21 -0.02287 0.00006 0.00052 0.00222 0.00274 -0.02013 D22 -0.00474 -0.00003 0.00052 -0.00173 -0.00121 -0.00596 D23 3.12846 0.00004 0.00093 0.00058 0.00151 3.12996 D24 -0.00357 0.00001 0.00079 -0.00048 0.00031 -0.00326 D25 -3.13732 -0.00003 -0.00007 -0.00107 -0.00114 -3.13846 D26 3.13194 0.00001 -0.00091 0.00048 -0.00042 3.13152 D27 -0.00181 -0.00003 -0.00176 -0.00011 -0.00187 -0.00368 D28 -0.00186 -0.00001 -0.00059 0.00006 -0.00053 -0.00239 D29 -3.13589 -0.00003 -0.00064 -0.00075 -0.00139 -3.13728 D30 3.13189 0.00003 0.00025 0.00065 0.00090 3.13279 D31 -0.00214 -0.00000 0.00020 -0.00016 0.00005 -0.00210 D32 0.00383 -0.00001 0.00037 -0.00047 -0.00011 0.00373 D33 -3.13433 -0.00001 0.00105 -0.00092 0.00013 -3.13420 D34 3.13809 0.00002 0.00043 0.00029 0.00073 3.13882 D35 -0.00008 0.00001 0.00112 -0.00015 0.00097 0.00089 D36 -0.00048 0.00003 -0.00034 0.00134 0.00100 0.00053 D37 -3.13359 -0.00004 -0.00075 -0.00098 -0.00174 -3.13532 D38 3.13755 0.00003 -0.00106 0.00180 0.00075 3.13830 D39 0.00444 -0.00003 -0.00147 -0.00052 -0.00200 0.00245 D40 0.00337 0.00001 -0.00328 0.00503 0.00173 0.00510 D41 -3.13590 -0.00009 -0.00059 -0.00721 -0.00779 3.13950 D42 -3.13467 0.00000 -0.00257 0.00456 0.00198 -3.13270 D43 0.00925 -0.00010 0.00012 -0.00768 -0.00754 0.00170 D44 3.13014 0.00003 0.00078 0.00783 0.00861 3.13875 D45 -1.05482 0.00004 0.00320 0.00702 0.01021 -1.04461 D46 1.02746 0.00011 -0.00175 0.01028 0.00855 1.03601 D47 -0.00914 -0.00007 0.00345 -0.00430 -0.00086 -0.01000 D48 2.08908 -0.00005 0.00587 -0.00511 0.00074 2.08982 D49 -2.11183 0.00001 0.00092 -0.00184 -0.00092 -2.11274 D50 -1.01872 -0.00000 0.01579 -0.01014 0.00565 -1.01307 D51 1.08446 -0.00001 0.01403 -0.00917 0.00487 1.08933 D52 -3.11725 0.00001 0.01579 -0.01030 0.00549 -3.11176 D53 3.10406 -0.00003 0.01944 -0.01385 0.00558 3.10965 D54 -1.07594 -0.00003 0.01768 -0.01288 0.00480 -1.07114 D55 1.00554 -0.00002 0.01944 -0.01402 0.00542 1.01096 D56 1.04264 0.00003 0.01721 -0.01071 0.00650 1.04914 D57 -3.13736 0.00002 0.01545 -0.00974 0.00571 -3.13165 D58 -1.05589 0.00004 0.01722 -0.01088 0.00634 -1.04955 D59 1.00118 0.00002 0.01414 -0.00659 0.00755 1.00873 D60 3.10179 0.00003 0.01368 -0.00591 0.00778 3.10957 D61 -1.09378 0.00002 0.01414 -0.00663 0.00751 -1.08627 D62 -3.09902 -0.00001 0.00771 -0.00123 0.00648 -3.09253 D63 -0.99841 -0.00000 0.00726 -0.00054 0.00672 -0.99170 D64 1.08920 -0.00001 0.00772 -0.00126 0.00645 1.09565 D65 -1.03909 0.00001 0.00893 -0.00226 0.00666 -1.03242 D66 1.06152 0.00001 0.00847 -0.00158 0.00690 1.06842 D67 -3.13405 0.00000 0.00893 -0.00230 0.00663 -3.12742 Item Value Threshold Converged? Maximum Force 0.002479 0.000450 NO RMS Force 0.000399 0.000300 NO Maximum Displacement 0.117730 0.001800 NO RMS Displacement 0.032703 0.001200 NO Predicted change in Energy=-6.620829D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093696 -0.070435 -0.040493 2 6 0 -0.059940 -0.049393 1.469726 3 6 0 1.157906 -0.076958 2.153944 4 6 0 1.202098 -0.076744 3.545595 5 6 0 0.027217 -0.045005 4.280452 6 6 0 -1.206233 -0.010197 3.622643 7 6 0 -1.232992 -0.012559 2.223948 8 1 0 -2.182332 0.020091 1.703016 9 6 0 -2.456415 0.033286 4.449859 10 8 0 -2.396121 0.043415 5.664452 11 6 0 -3.801968 0.074139 3.752393 12 1 0 -4.584834 0.099327 4.507243 13 1 0 -3.883177 0.958374 3.114296 14 1 0 -3.938267 -0.802597 3.113818 15 1 0 0.036141 -0.040189 5.362711 16 1 0 2.159184 -0.095485 4.053990 17 1 0 2.085116 -0.092468 1.590120 18 6 0 0.183534 -1.452994 -0.678053 19 6 0 -0.893025 -2.483328 -0.323944 20 1 0 -0.987168 -2.616972 0.755495 21 1 0 -1.869806 -2.175013 -0.711887 22 1 0 -0.657423 -3.456818 -0.761302 23 6 0 0.330506 -1.314128 -2.196928 24 1 0 1.130804 -0.617258 -2.459775 25 1 0 0.558959 -2.277473 -2.659944 26 1 0 -0.595907 -0.942617 -2.646664 27 1 0 1.139365 -1.812673 -0.277517 28 1 0 -1.067661 0.289038 -0.390194 29 1 0 0.651062 0.636111 -0.421290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510743 0.000000 3 C 2.526283 1.397163 0.000000 4 C 3.813024 2.429552 1.392352 0.000000 5 C 4.322712 2.812081 2.408633 1.386134 0.000000 6 C 3.828830 2.439380 2.784005 2.410481 1.398328 7 C 2.535555 1.395084 2.392789 2.771377 2.412133 8 H 2.722209 2.136305 3.371935 3.854717 3.395515 9 C 5.075083 3.825065 4.283304 3.770214 2.490634 10 O 6.153091 4.802300 4.996925 4.177460 2.792103 11 C 5.306427 4.385043 5.213273 5.010609 3.867260 12 H 6.393829 5.451907 6.208716 5.868931 4.619879 13 H 5.036995 4.282212 5.235141 5.207447 4.202127 14 H 5.026576 4.279226 5.236304 5.209284 4.202386 15 H 5.404849 3.894182 3.399396 2.159329 1.082307 16 H 4.673423 3.406620 2.147807 1.083896 2.144555 17 H 2.721508 2.148864 1.085291 2.145658 3.387489 18 C 1.547517 2.577273 3.295920 4.557493 5.156903 19 C 2.557602 3.136132 4.017072 5.015428 5.290816 20 H 2.813670 2.821762 3.606753 4.362373 4.479879 21 H 2.834534 3.543065 4.667104 5.653802 5.749702 22 H 3.507841 4.116433 4.818458 5.782048 6.126050 23 C 2.525259 3.898251 4.598399 5.938634 6.607505 24 H 2.766105 4.145035 4.645327 6.030067 6.853907 25 H 3.486904 4.733028 5.326774 6.615554 7.309977 26 H 2.793751 4.246148 5.183730 6.505892 7.012769 27 H 2.147559 2.756873 2.987483 4.199235 5.013642 28 H 1.095499 2.142273 3.399961 4.558073 4.808874 29 H 1.094933 2.133396 2.719778 4.067921 4.791605 6 7 8 9 10 6 C 0.000000 7 C 1.398953 0.000000 8 H 2.153754 1.083367 0.000000 9 C 1.499711 2.540383 2.760515 0.000000 10 O 2.363830 3.632226 3.967269 1.216130 0.000000 11 C 2.600344 2.990535 2.612678 1.516127 2.373462 12 H 3.494204 4.057191 3.693506 2.130216 2.476434 13 H 2.891813 2.959546 2.401033 2.162214 3.090596 14 H 2.889777 2.955426 2.398016 2.163237 3.098336 15 H 2.138277 3.385749 4.280026 2.655472 2.452332 16 H 3.394019 3.855229 4.938543 4.634334 4.833600 17 H 3.869224 3.379048 4.270425 5.368373 6.058063 18 C 4.744376 3.535960 3.665624 5.955993 7.008654 19 C 4.667979 3.565394 3.469580 5.618428 6.671178 20 H 3.881211 2.999958 3.046360 4.778167 5.758530 21 H 4.890287 3.701468 3.278400 5.644849 6.771715 22 H 5.603514 4.594118 4.526269 6.524830 7.520972 23 C 6.158670 4.866493 4.827428 7.332274 8.430820 24 H 6.544163 5.281141 5.358350 7.812451 8.881371 25 H 6.908498 5.673916 5.641710 8.061104 9.133159 26 H 6.367583 4.999375 4.728982 7.400981 8.560822 27 H 4.895099 3.889192 4.279627 6.219750 7.159030 28 H 4.026363 2.636671 2.386703 5.041841 6.203537 29 H 4.496738 3.311755 3.594479 5.809295 6.831754 11 12 13 14 15 11 C 0.000000 12 H 1.087802 0.000000 13 H 1.093451 1.780614 0.000000 14 H 1.093170 1.781334 1.761833 0.000000 15 H 4.163805 4.701563 4.627478 4.629763 0.000000 16 H 5.971187 6.762039 6.205141 6.209899 2.494619 17 H 6.273830 7.282487 6.248832 6.253565 4.293422 18 C 6.151847 7.213483 6.060920 5.638311 6.205528 19 C 5.623087 6.606053 5.710326 4.890456 6.258620 20 H 4.913916 5.864904 5.170485 4.190779 5.377119 21 H 5.359266 6.307402 5.339612 4.560490 6.714972 22 H 6.536763 7.471834 6.702215 5.729344 7.046838 23 C 7.375571 8.432339 7.150420 6.832870 7.671879 24 H 7.962493 9.039986 7.661128 7.536230 7.919759 25 H 8.103445 9.136540 7.971520 7.465696 8.345165 26 H 7.229146 8.256850 6.899897 6.661391 8.084797 27 H 6.649587 7.701696 6.664010 6.189002 6.014231 28 H 4.968263 6.032527 4.544952 4.659414 5.867084 29 H 6.129023 7.210630 5.758780 5.968987 5.855782 16 17 18 19 20 16 H 0.000000 17 H 2.464984 0.000000 18 C 5.304551 3.257554 0.000000 19 C 5.846716 4.271906 1.531653 0.000000 20 H 5.209366 4.063084 2.186424 1.091747 0.000000 21 H 6.578053 5.027687 2.176846 1.095289 1.768498 22 H 6.512978 4.936554 2.174730 1.092920 1.764865 23 C 6.625944 4.348891 1.532275 2.524307 3.485752 24 H 6.615054 4.193778 2.184103 3.484232 4.338505 25 H 7.238695 5.016618 2.179128 2.758175 3.764438 26 H 7.294307 5.085369 2.177944 2.803052 3.811986 27 H 4.769771 2.709543 1.097000 2.140687 2.497229 28 H 5.505556 3.742618 2.164031 2.778651 3.124736 29 H 4.778891 2.575483 2.156124 3.482037 3.827684 21 22 23 24 25 21 H 0.000000 22 H 1.765033 0.000000 23 C 2.790670 2.761910 0.000000 24 H 3.805965 3.761073 1.093249 0.000000 25 H 3.115176 2.544657 1.092981 1.767312 0.000000 26 H 2.623925 3.143181 1.094771 1.767007 1.765144 27 H 3.061874 2.483084 2.141714 2.488241 2.495770 28 H 2.611220 3.786483 2.790932 3.152425 3.792709 29 H 3.787035 4.310430 2.656893 2.440595 3.675463 26 27 28 29 26 H 0.000000 27 H 3.062845 0.000000 28 H 2.613653 3.049729 0.000000 29 H 2.999933 2.501130 1.753691 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 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 2.002091 0.039471 -0.884278 2 6 0 0.640039 0.554399 -0.481776 3 6 0 0.460770 1.896577 -0.137557 4 6 0 -0.785374 2.379495 0.253033 5 6 0 -1.878441 1.528576 0.303104 6 6 0 -1.730314 0.181710 -0.042342 7 6 0 -0.471076 -0.287684 -0.431003 8 1 0 -0.345106 -1.327826 -0.706539 9 6 0 -2.936655 -0.707490 0.014224 10 8 0 -4.018723 -0.263916 0.347910 11 6 0 -2.793963 -2.169815 -0.359786 12 1 0 -3.763678 -2.651829 -0.256695 13 1 0 -2.442570 -2.275860 -1.389791 14 1 0 -2.067100 -2.669538 0.285946 15 1 0 -2.857671 1.881421 0.599744 16 1 0 -0.900326 3.425550 0.512622 17 1 0 1.306656 2.575092 -0.181709 18 6 0 2.989107 -0.174481 0.288255 19 6 0 2.514458 -1.261544 1.257255 20 1 0 1.532008 -1.032172 1.674499 21 1 0 2.448250 -2.231329 0.752485 22 1 0 3.213383 -1.371027 2.090317 23 6 0 4.387714 -0.493332 -0.250355 24 1 0 4.755685 0.301471 -0.904633 25 1 0 5.105076 -0.615624 0.565147 26 1 0 4.381361 -1.423702 -0.827326 27 1 0 3.047926 0.769871 0.843366 28 1 0 1.890745 -0.905611 -1.426994 29 1 0 2.455008 0.747157 -1.586363 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4660081 0.4168435 0.3511249 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 757.0535041659 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 1.51D-06 NBF= 447 NBsUse= 446 1.00D-06 EigRej= 7.43D-07 NBFU= 446 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146496/Gau-2730799.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999984 0.005311 -0.001152 0.001306 Ang= 0.64 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -542.315714249 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0045 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 0.000032135 -0.000188107 -0.000323460 2 6 -0.000029697 -0.000129845 0.000449274 3 6 -0.000046094 -0.000068425 0.000043138 4 6 0.000223117 0.000020330 -0.000289040 5 6 -0.000822198 0.000041947 -0.000053949 6 6 0.000155687 -0.000192154 0.000004892 7 6 -0.000004875 0.000068813 0.000311584 8 1 0.000094247 -0.000073251 -0.000030529 9 6 0.000218319 0.000884106 0.000165770 10 8 0.000155711 -0.000380049 -0.000097440 11 6 0.000202960 -0.000149264 -0.000475988 12 1 0.000006119 -0.000037392 -0.000079442 13 1 -0.000034240 -0.000137414 0.000170740 14 1 -0.000160354 0.000053029 0.000104269 15 1 0.000191265 -0.000017522 -0.000126985 16 1 -0.000144325 0.000004639 -0.000047642 17 1 -0.000069493 -0.000038484 0.000088653 18 6 0.000197386 0.000157577 0.000029233 19 6 -0.000075612 0.000131708 0.000054320 20 1 -0.000027051 -0.000023335 -0.000043098 21 1 0.000151114 -0.000014782 0.000079774 22 1 -0.000006756 0.000115952 0.000080336 23 6 -0.000051132 -0.000061399 -0.000102089 24 1 -0.000083204 -0.000084111 -0.000012104 25 1 -0.000014186 0.000156860 0.000039646 26 1 0.000109151 -0.000034244 -0.000002379 27 1 -0.000159842 0.000054146 -0.000036092 28 1 0.000131407 -0.000104145 0.000047142 29 1 -0.000139562 0.000044814 0.000051465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000884106 RMS 0.000190927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000529465 RMS 0.000121428 Search for a local minimum. Step number 5 out of a maximum of 157 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 DE= -6.59D-05 DEPred=-6.62D-05 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 1.4270D+00 3.8630D-01 Trust test= 9.95D-01 RLast= 1.29D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00250 0.00253 0.00257 0.00382 0.00454 Eigenvalues --- 0.01467 0.01895 0.02553 0.02736 0.02798 Eigenvalues --- 0.02808 0.02822 0.02832 0.02848 0.02855 Eigenvalues --- 0.02867 0.03439 0.03803 0.04666 0.04876 Eigenvalues --- 0.05348 0.05359 0.05382 0.05455 0.05491 Eigenvalues --- 0.07083 0.07303 0.09662 0.13081 0.15531 Eigenvalues --- 0.15665 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16010 Eigenvalues --- 0.16049 0.16242 0.16554 0.17062 0.21743 Eigenvalues --- 0.22005 0.23156 0.23491 0.24118 0.24996 Eigenvalues --- 0.25067 0.25975 0.28533 0.28655 0.28845 Eigenvalues --- 0.29941 0.30924 0.31749 0.32044 0.32081 Eigenvalues --- 0.32114 0.32130 0.32136 0.32138 0.32143 Eigenvalues --- 0.32149 0.32182 0.32283 0.32983 0.33236 Eigenvalues --- 0.33294 0.33615 0.34270 0.40840 0.50408 Eigenvalues --- 0.51160 0.55930 0.56094 0.56917 0.57679 Eigenvalues --- 0.97878 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-2.73004955D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.90394 0.40842 -0.31236 Iteration 1 RMS(Cart)= 0.00974747 RMS(Int)= 0.00002672 Iteration 2 RMS(Cart)= 0.00004650 RMS(Int)= 0.00000395 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85489 0.00013 -0.00087 0.00111 0.00024 2.85513 R2 2.92438 -0.00038 0.00071 -0.00130 -0.00059 2.92379 R3 2.07019 -0.00017 0.00068 -0.00085 -0.00017 2.07002 R4 2.06912 -0.00008 0.00069 -0.00063 0.00006 2.06918 R5 2.64026 -0.00024 0.00019 -0.00057 -0.00038 2.63988 R6 2.63633 -0.00017 0.00015 -0.00047 -0.00032 2.63601 R7 2.63116 -0.00034 -0.00008 -0.00056 -0.00063 2.63053 R8 2.05090 -0.00010 0.00052 -0.00054 -0.00002 2.05089 R9 2.61941 0.00011 0.00001 0.00001 0.00002 2.61943 R10 2.04827 -0.00015 0.00072 -0.00079 -0.00007 2.04820 R11 2.64246 -0.00053 -0.00006 -0.00092 -0.00098 2.64147 R12 2.04526 -0.00013 0.00051 -0.00057 -0.00006 2.04520 R13 2.64364 -0.00039 -0.00004 -0.00080 -0.00084 2.64280 R14 2.83404 -0.00043 0.00536 -0.00397 0.00139 2.83543 R15 2.04727 -0.00007 0.00017 -0.00015 0.00002 2.04729 R16 2.29815 -0.00009 -0.00116 0.00064 -0.00051 2.29764 R17 2.86507 0.00011 -0.00140 0.00135 -0.00005 2.86502 R18 2.05565 -0.00006 0.00094 -0.00092 0.00002 2.05567 R19 2.06632 -0.00021 0.00045 -0.00063 -0.00018 2.06614 R20 2.06579 -0.00008 0.00038 -0.00032 0.00006 2.06585 R21 2.89441 -0.00013 -0.00038 0.00024 -0.00014 2.89427 R22 2.89558 0.00007 -0.00030 0.00038 0.00009 2.89567 R23 2.07303 -0.00017 0.00091 -0.00109 -0.00018 2.07285 R24 2.06310 -0.00004 0.00059 -0.00049 0.00010 2.06321 R25 2.06980 -0.00017 0.00081 -0.00097 -0.00016 2.06964 R26 2.06532 -0.00014 0.00067 -0.00076 -0.00010 2.06522 R27 2.06594 -0.00011 0.00034 -0.00038 -0.00004 2.06590 R28 2.06543 -0.00016 0.00077 -0.00087 -0.00010 2.06534 R29 2.06882 -0.00010 0.00082 -0.00086 -0.00004 2.06877 A1 2.00456 -0.00016 -0.00147 0.00075 -0.00072 2.00384 A2 1.91176 0.00002 -0.00105 0.00069 -0.00038 1.91139 A3 1.90020 0.00006 0.00142 -0.00065 0.00077 1.90097 A4 1.89749 0.00002 0.00003 -0.00052 -0.00051 1.89699 A5 1.88743 0.00012 0.00076 0.00029 0.00106 1.88849 A6 1.85664 -0.00004 0.00049 -0.00067 -0.00018 1.85646 A7 2.10453 0.00002 -0.00003 0.00011 0.00009 2.10462 A8 2.12002 -0.00008 0.00012 -0.00033 -0.00021 2.11980 A9 2.05861 0.00007 -0.00009 0.00022 0.00013 2.05874 A10 2.11430 -0.00011 0.00015 -0.00033 -0.00018 2.11411 A11 2.08353 0.00010 -0.00013 0.00042 0.00028 2.08381 A12 2.08534 0.00002 -0.00002 -0.00008 -0.00010 2.08524 A13 2.09784 0.00000 -0.00004 0.00008 0.00004 2.09789 A14 2.09074 0.00002 -0.00048 0.00037 -0.00011 2.09063 A15 2.09459 -0.00003 0.00052 -0.00045 0.00007 2.09466 A16 2.09304 0.00000 -0.00013 -0.00001 -0.00014 2.09290 A17 2.12144 -0.00020 0.00113 -0.00177 -0.00063 2.12081 A18 2.06868 0.00019 -0.00101 0.00178 0.00077 2.06945 A19 2.07964 0.00003 0.00031 0.00001 0.00032 2.07996 A20 2.06754 0.00002 -0.00124 0.00085 -0.00039 2.06715 A21 2.13600 -0.00005 0.00093 -0.00086 0.00007 2.13607 A22 2.12291 0.00001 -0.00020 0.00003 -0.00017 2.12275 A23 2.06879 -0.00008 -0.00011 -0.00032 -0.00043 2.06836 A24 2.09147 0.00007 0.00030 0.00030 0.00060 2.09207 A25 2.10575 -0.00008 0.00071 -0.00093 -0.00024 2.10551 A26 2.07929 -0.00024 0.00077 -0.00171 -0.00096 2.07833 A27 2.09812 0.00032 -0.00147 0.00270 0.00121 2.09933 A28 1.89664 0.00000 0.00224 -0.00176 0.00048 1.89711 A29 1.93495 0.00002 -0.00185 0.00182 -0.00003 1.93492 A30 1.93668 0.00019 -0.00173 0.00223 0.00050 1.93717 A31 1.91004 -0.00005 0.00058 -0.00103 -0.00044 1.90960 A32 1.91155 -0.00015 0.00068 -0.00157 -0.00088 1.91066 A33 1.87382 -0.00002 0.00010 0.00026 0.00035 1.87417 A34 1.96040 -0.00028 -0.00208 0.00042 -0.00166 1.95874 A35 1.92261 0.00016 0.00022 0.00048 0.00069 1.92330 A36 1.87401 0.00004 0.00138 -0.00108 0.00030 1.87431 A37 1.93644 0.00010 -0.00069 0.00107 0.00037 1.93682 A38 1.88331 0.00004 0.00021 -0.00027 -0.00006 1.88325 A39 1.88396 -0.00005 0.00119 -0.00077 0.00042 1.88438 A40 1.95147 0.00006 -0.00164 0.00170 0.00005 1.95152 A41 1.93433 -0.00003 0.00012 -0.00034 -0.00022 1.93411 A42 1.93387 -0.00001 0.00050 -0.00030 0.00020 1.93407 A43 1.88363 -0.00002 0.00020 -0.00029 -0.00010 1.88353 A44 1.88096 -0.00003 0.00058 -0.00075 -0.00016 1.88080 A45 1.87679 0.00003 0.00031 -0.00008 0.00023 1.87702 A46 1.94583 0.00004 -0.00100 0.00105 0.00005 1.94589 A47 1.93916 0.00002 -0.00018 0.00033 0.00015 1.93931 A48 1.93563 0.00006 0.00053 -0.00030 0.00023 1.93587 A49 1.88280 -0.00004 0.00044 -0.00069 -0.00025 1.88255 A50 1.88008 -0.00005 0.00024 -0.00033 -0.00008 1.88000 A51 1.87753 -0.00004 0.00001 -0.00014 -0.00012 1.87741 D1 1.33060 0.00001 -0.00605 -0.00433 -0.01038 1.32021 D2 -1.80227 -0.00000 -0.00572 -0.00505 -0.01078 -1.81305 D3 -2.81181 -0.00007 -0.00791 -0.00394 -0.01185 -2.82366 D4 0.33851 -0.00008 -0.00758 -0.00467 -0.01225 0.32626 D5 -0.78820 -0.00008 -0.00711 -0.00473 -0.01184 -0.80005 D6 2.36211 -0.00009 -0.00678 -0.00546 -0.01224 2.34987 D7 1.12004 -0.00012 -0.00387 -0.00322 -0.00709 1.11295 D8 -2.99498 -0.00008 -0.00613 -0.00117 -0.00730 -3.00228 D9 -0.94765 -0.00003 -0.00381 -0.00245 -0.00625 -0.95390 D10 -1.02840 -0.00004 -0.00146 -0.00424 -0.00570 -1.03410 D11 1.13976 0.00000 -0.00371 -0.00219 -0.00591 1.13386 D12 -3.09609 0.00005 -0.00139 -0.00347 -0.00486 -3.10095 D13 -3.03739 -0.00007 -0.00245 -0.00334 -0.00579 -3.04318 D14 -0.86923 -0.00002 -0.00470 -0.00129 -0.00599 -0.87523 D15 1.17810 0.00003 -0.00239 -0.00256 -0.00495 1.17315 D16 -3.12585 -0.00002 -0.00009 -0.00056 -0.00065 -3.12650 D17 0.02255 -0.00003 0.00066 -0.00130 -0.00064 0.02191 D18 0.00732 -0.00002 -0.00041 0.00014 -0.00027 0.00705 D19 -3.12746 -0.00002 0.00034 -0.00060 -0.00026 -3.12772 D20 3.12713 0.00002 0.00005 0.00056 0.00061 3.12774 D21 -0.02013 0.00004 -0.00001 0.00139 0.00137 -0.01875 D22 -0.00596 0.00002 0.00037 -0.00014 0.00022 -0.00574 D23 3.12996 0.00004 0.00031 0.00068 0.00099 3.13095 D24 -0.00326 0.00001 0.00035 -0.00012 0.00023 -0.00303 D25 -3.13846 0.00000 0.00008 -0.00019 -0.00011 -3.13857 D26 3.13152 0.00001 -0.00040 0.00062 0.00022 3.13174 D27 -0.00368 0.00001 -0.00068 0.00055 -0.00012 -0.00380 D28 -0.00239 -0.00000 -0.00024 0.00010 -0.00013 -0.00253 D29 -3.13728 -0.00001 -0.00018 -0.00022 -0.00040 -3.13768 D30 3.13279 0.00001 0.00003 0.00018 0.00021 3.13300 D31 -0.00210 -0.00000 0.00009 -0.00015 -0.00005 -0.00215 D32 0.00373 0.00000 0.00019 -0.00011 0.00008 0.00381 D33 -3.13420 -0.00001 0.00050 -0.00071 -0.00021 -3.13440 D34 3.13882 0.00001 0.00014 0.00019 0.00033 3.13915 D35 0.00089 -0.00000 0.00045 -0.00041 0.00004 0.00094 D36 0.00053 -0.00001 -0.00026 0.00013 -0.00013 0.00039 D37 -3.13532 -0.00003 -0.00020 -0.00070 -0.00090 -3.13623 D38 3.13830 0.00000 -0.00059 0.00076 0.00017 3.13847 D39 0.00245 -0.00002 -0.00053 -0.00007 -0.00060 0.00185 D40 0.00510 -0.00017 -0.00176 -0.00539 -0.00714 -0.00204 D41 3.13950 0.00009 0.00046 0.00396 0.00441 -3.13927 D42 -3.13270 -0.00018 -0.00144 -0.00601 -0.00744 -3.14014 D43 0.00170 0.00007 0.00078 0.00333 0.00411 0.00581 D44 3.13875 -0.00013 -0.00045 -0.00436 -0.00481 3.13394 D45 -1.04461 -0.00018 0.00057 -0.00563 -0.00507 -1.04968 D46 1.03601 -0.00006 -0.00167 -0.00266 -0.00433 1.03167 D47 -0.01000 0.00013 0.00176 0.00493 0.00670 -0.00330 D48 2.08982 0.00007 0.00278 0.00366 0.00644 2.09626 D49 -2.11274 0.00019 0.00054 0.00662 0.00717 -2.10557 D50 -1.01307 0.00006 0.00714 -0.00570 0.00143 -1.01164 D51 1.08933 0.00005 0.00636 -0.00517 0.00119 1.09052 D52 -3.11176 0.00006 0.00715 -0.00569 0.00147 -3.11029 D53 3.10965 -0.00002 0.00892 -0.00744 0.00148 3.11112 D54 -1.07114 -0.00002 0.00814 -0.00690 0.00124 -1.06991 D55 1.01096 -0.00001 0.00894 -0.00742 0.00151 1.01247 D56 1.04914 -0.00004 0.00775 -0.00696 0.00079 1.04993 D57 -3.13165 -0.00004 0.00697 -0.00642 0.00055 -3.13110 D58 -1.04955 -0.00003 0.00777 -0.00694 0.00083 -1.04872 D59 1.00873 0.00010 0.00615 -0.00465 0.00150 1.01023 D60 3.10957 0.00009 0.00591 -0.00459 0.00132 3.11089 D61 -1.08627 0.00009 0.00615 -0.00474 0.00142 -1.08485 D62 -3.09253 -0.00008 0.00313 -0.00300 0.00013 -3.09241 D63 -0.99170 -0.00009 0.00289 -0.00294 -0.00005 -0.99175 D64 1.09565 -0.00009 0.00313 -0.00309 0.00004 1.09570 D65 -1.03242 -0.00000 0.00370 -0.00318 0.00052 -1.03190 D66 1.06842 -0.00002 0.00346 -0.00312 0.00034 1.06876 D67 -3.12742 -0.00001 0.00371 -0.00327 0.00044 -3.12698 Item Value Threshold Converged? Maximum Force 0.000529 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.042265 0.001800 NO RMS Displacement 0.009746 0.001200 NO Predicted change in Energy=-1.186821D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096324 -0.069569 -0.040929 2 6 0 -0.062243 -0.050984 1.469442 3 6 0 1.155327 -0.085385 2.153435 4 6 0 1.199363 -0.086708 3.544755 5 6 0 0.024595 -0.049967 4.279579 6 6 0 -1.208074 -0.008407 3.621804 7 6 0 -1.234998 -0.009240 2.223555 8 1 0 -2.183957 0.027779 1.702199 9 6 0 -2.458498 0.040093 4.449710 10 8 0 -2.397929 0.040926 5.664058 11 6 0 -3.803481 0.082446 3.751288 12 1 0 -4.587295 0.106412 4.505210 13 1 0 -3.884104 0.967921 3.115002 14 1 0 -3.940133 -0.793188 3.111224 15 1 0 0.034147 -0.046611 5.361807 16 1 0 2.156312 -0.110900 4.053104 17 1 0 2.082555 -0.105069 1.589788 18 6 0 0.188538 -1.449595 -0.679849 19 6 0 -0.878033 -2.487213 -0.317202 20 1 0 -0.964802 -2.619303 0.763101 21 1 0 -1.859274 -2.186810 -0.699824 22 1 0 -0.637853 -3.459878 -0.753778 23 6 0 0.324380 -1.310957 -2.199827 24 1 0 1.117923 -0.608685 -2.468617 25 1 0 0.556720 -2.272897 -2.663707 26 1 0 -0.607525 -0.946481 -2.643882 27 1 0 1.149452 -1.801616 -0.284975 28 1 0 -1.072961 0.283642 -0.389273 29 1 0 0.643102 0.642725 -0.421490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510870 0.000000 3 C 2.526285 1.396963 0.000000 4 C 3.812640 2.428960 1.392017 0.000000 5 C 4.322244 2.811478 2.408380 1.386144 0.000000 6 C 3.828230 2.438730 2.783469 2.409942 1.397808 7 C 2.535371 1.394914 2.392566 2.770864 2.411528 8 H 2.721430 2.135896 3.371534 3.854215 3.395089 9 C 5.075207 3.825223 4.283498 3.770274 2.490543 10 O 6.152761 4.801946 4.996605 4.177110 2.791714 11 C 5.305377 4.384232 5.212589 5.009962 3.866626 12 H 6.392744 5.451308 6.208490 5.869002 4.620054 13 H 5.038210 4.284000 5.237359 5.209469 4.203601 14 H 5.023401 4.276019 5.232787 5.205908 4.199583 15 H 5.404359 3.893560 3.398852 2.158938 1.082275 16 H 4.673027 3.406006 2.147408 1.083861 2.144579 17 H 2.721766 2.148852 1.085282 2.145288 3.387213 18 C 1.547203 2.576520 3.289871 4.552637 5.155750 19 C 2.555856 3.129349 4.000923 4.999271 5.280654 20 H 2.811025 2.812435 3.584510 4.339959 4.466096 21 H 2.832816 3.535080 4.652408 5.637565 5.736682 22 H 3.506508 4.110303 4.801519 5.764636 6.115637 23 C 2.525644 3.898788 4.598194 5.938400 6.607773 24 H 2.767438 4.148751 4.651732 6.036533 6.858986 25 H 3.487131 4.733173 5.324321 6.613426 7.309842 26 H 2.793862 4.244842 5.182990 6.504097 7.009823 27 H 2.147441 2.758786 2.981833 4.196455 5.016845 28 H 1.095409 2.142043 3.401002 4.558200 4.807713 29 H 1.094962 2.134097 2.724474 4.070945 4.791912 6 7 8 9 10 6 C 0.000000 7 C 1.398509 0.000000 8 H 2.153727 1.083377 0.000000 9 C 1.500447 2.540699 2.761221 0.000000 10 O 2.364105 3.632077 3.967655 1.215858 0.000000 11 C 2.600223 2.989896 2.612395 1.516103 2.374025 12 H 3.494671 4.056750 3.693114 2.130553 2.478011 13 H 2.893303 2.960960 2.402161 2.162097 3.092850 14 H 2.888030 2.953012 2.396558 2.163595 3.096950 15 H 2.138266 3.385373 4.279982 2.655695 2.452349 16 H 3.393466 3.854681 4.938007 4.634281 4.833150 17 H 3.868679 3.378906 4.270060 5.368556 6.057701 18 C 4.746764 3.539892 3.672264 5.961405 7.011179 19 C 4.665745 3.566963 3.479742 5.622152 6.669112 20 H 3.879193 3.003058 3.061909 4.784830 5.757608 21 H 4.883234 3.698334 3.283221 5.642328 6.764019 22 H 5.602100 4.596520 4.537181 6.529995 7.519450 23 C 6.159257 4.867488 4.828020 7.333900 8.430851 24 H 6.547048 5.283186 5.357538 7.815047 8.883897 25 H 6.910142 5.676242 5.644959 8.064872 9.134298 26 H 6.363919 4.996408 4.724695 7.397194 8.555840 27 H 4.902699 3.897556 4.290358 6.231087 7.167278 28 H 4.023965 2.634181 2.382023 5.039324 6.201393 29 H 4.494336 3.308864 3.588938 5.806176 6.829636 11 12 13 14 15 11 C 0.000000 12 H 1.087814 0.000000 13 H 1.093355 1.780268 0.000000 14 H 1.093202 1.780814 1.762004 0.000000 15 H 4.163871 4.702649 4.629265 4.627894 0.000000 16 H 5.970562 6.762238 6.207295 6.206391 2.494076 17 H 6.273171 7.282261 6.251288 6.249883 4.292728 18 C 6.157787 7.219043 6.068912 5.643494 6.204337 19 C 5.631519 6.613712 5.723150 4.899008 6.248180 20 H 4.928164 5.878381 5.188635 4.207251 5.363276 21 H 5.361143 6.308197 5.348379 4.560289 6.701408 22 H 6.547127 7.481543 6.716473 5.740603 7.035791 23 C 7.375403 8.431549 7.152065 6.830916 7.672099 24 H 7.961476 9.038537 7.660468 7.533432 7.925026 25 H 8.106241 9.138675 7.976045 7.467332 8.344956 26 H 7.222951 8.249647 6.896786 6.652144 8.081619 27 H 6.661281 7.713412 6.675842 6.201207 6.017483 28 H 4.963916 6.028095 4.544305 4.651206 5.865976 29 H 6.123568 7.205350 5.753966 5.962210 5.855982 16 17 18 19 20 16 H 0.000000 17 H 2.464427 0.000000 18 C 5.297648 3.247507 0.000000 19 C 5.826979 4.251624 1.531581 0.000000 20 H 5.182427 4.036232 2.186439 1.091802 0.000000 21 H 6.559318 5.011386 2.176562 1.095206 1.768412 22 H 6.490695 4.914027 2.174770 1.092868 1.764762 23 C 6.625349 4.348163 1.532320 2.524609 3.486072 24 H 6.622604 4.201761 2.184165 3.484437 4.338702 25 H 7.235223 5.011972 2.179237 2.758719 3.765374 26 H 7.292915 5.086105 2.178134 2.803653 3.812284 27 H 4.763530 2.695123 1.096904 2.140509 2.497428 28 H 5.506231 3.745005 2.163314 2.778638 3.125180 29 H 4.783277 2.583884 2.156660 3.481558 3.824845 21 22 23 24 25 21 H 0.000000 22 H 1.765073 0.000000 23 C 2.790246 2.763116 0.000000 24 H 3.805629 3.762011 1.093227 0.000000 25 H 3.114687 2.546322 1.092929 1.767091 0.000000 26 H 2.623862 3.144928 1.094748 1.766916 1.765004 27 H 3.061521 2.482754 2.141996 2.488448 2.496357 28 H 2.611104 3.786307 2.788084 3.149586 3.790092 29 H 3.787562 4.310756 2.661004 2.445856 3.679110 26 27 28 29 26 H 0.000000 27 H 3.063113 0.000000 28 H 2.610191 3.049311 0.000000 29 H 3.004775 2.499966 1.753525 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 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 2.001102 0.030956 -0.886286 2 6 0 0.640141 0.549193 -0.483866 3 6 0 0.463799 1.891772 -0.140511 4 6 0 -0.781227 2.377402 0.249083 5 6 0 -1.876099 1.528796 0.299284 6 6 0 -1.730533 0.181942 -0.045189 7 6 0 -0.472616 -0.290427 -0.432923 8 1 0 -0.348107 -1.331128 -0.707049 9 6 0 -2.939497 -0.704900 0.011893 10 8 0 -4.018681 -0.260116 0.352245 11 6 0 -2.797476 -2.168871 -0.355783 12 1 0 -3.766825 -2.650848 -0.249014 13 1 0 -2.448133 -2.279509 -1.385902 14 1 0 -2.069934 -2.666303 0.291004 15 1 0 -2.854360 1.884440 0.595665 16 1 0 -0.893962 3.423789 0.508155 17 1 0 1.311068 2.568555 -0.184531 18 6 0 2.991602 -0.170336 0.285137 19 6 0 2.513674 -1.241030 1.270500 20 1 0 1.533038 -1.001075 1.686201 21 1 0 2.441828 -2.217439 0.779645 22 1 0 3.213443 -1.341926 2.103869 23 6 0 4.386858 -0.504119 -0.253244 24 1 0 4.757148 0.279611 -0.919427 25 1 0 5.106164 -0.618994 0.561555 26 1 0 4.373993 -1.442240 -0.817369 27 1 0 3.056638 0.781345 0.826684 28 1 0 1.887996 -0.920213 -1.417703 29 1 0 2.451078 0.730597 -1.598301 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4686411 0.4165427 0.3513396 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 757.1660075153 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 1.50D-06 NBF= 447 NBsUse= 446 1.00D-06 EigRej= 7.46D-07 NBFU= 446 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146496/Gau-2730799.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999997 0.002302 -0.000085 0.000346 Ang= 0.27 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -542.315721822 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0045 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 0.000014665 -0.000160769 -0.000281100 2 6 -0.000010312 -0.000049892 0.000204976 3 6 0.000095496 -0.000022780 -0.000086669 4 6 0.000298048 -0.000028484 -0.000103017 5 6 -0.000446717 0.000062613 0.000091147 6 6 -0.000407926 0.000243050 0.000440170 7 6 -0.000048230 0.000084576 -0.000016187 8 1 0.000079600 -0.000029926 0.000016510 9 6 0.000488800 -0.000673412 -0.000376837 10 8 0.000053972 0.000170141 0.000137056 11 6 0.000049669 0.000303563 -0.000317819 12 1 0.000029146 -0.000008941 -0.000024873 13 1 -0.000088814 -0.000112474 0.000068774 14 1 -0.000003247 0.000079228 0.000137510 15 1 0.000121427 -0.000005414 -0.000106262 16 1 -0.000127107 0.000007029 -0.000016152 17 1 -0.000074047 -0.000027586 0.000072031 18 6 0.000074418 0.000119817 0.000048560 19 6 -0.000058203 0.000002213 0.000038836 20 1 -0.000012813 -0.000008576 -0.000096794 21 1 0.000096365 -0.000022502 0.000061097 22 1 -0.000020046 0.000088215 0.000033875 23 6 -0.000004393 -0.000036871 -0.000049231 24 1 -0.000070220 -0.000053776 -0.000001812 25 1 -0.000005700 0.000114663 0.000048332 26 1 0.000088390 -0.000031338 0.000023954 27 1 -0.000100608 0.000034179 -0.000054013 28 1 0.000085561 -0.000053117 0.000045903 29 1 -0.000097172 0.000016573 0.000062035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000673412 RMS 0.000160394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000656252 RMS 0.000081993 Search for a local minimum. Step number 6 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -7.57D-06 DEPred=-1.19D-05 R= 6.38D-01 TightC=F SS= 1.41D+00 RLast= 3.90D-02 DXNew= 1.4270D+00 1.1711D-01 Trust test= 6.38D-01 RLast= 3.90D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00252 0.00256 0.00311 0.00456 Eigenvalues --- 0.01892 0.02513 0.02678 0.02737 0.02786 Eigenvalues --- 0.02819 0.02831 0.02846 0.02853 0.02867 Eigenvalues --- 0.02975 0.03446 0.03874 0.04743 0.04903 Eigenvalues --- 0.05349 0.05363 0.05382 0.05452 0.05491 Eigenvalues --- 0.06990 0.07321 0.09662 0.13068 0.15173 Eigenvalues --- 0.15738 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16010 0.16025 Eigenvalues --- 0.16143 0.16352 0.16799 0.17093 0.21989 Eigenvalues --- 0.22243 0.23299 0.23494 0.24198 0.24973 Eigenvalues --- 0.25052 0.26194 0.28417 0.28699 0.28827 Eigenvalues --- 0.29886 0.30914 0.31749 0.32045 0.32082 Eigenvalues --- 0.32127 0.32133 0.32136 0.32141 0.32147 Eigenvalues --- 0.32160 0.32225 0.32311 0.32985 0.33240 Eigenvalues --- 0.33292 0.33638 0.34553 0.41323 0.50352 Eigenvalues --- 0.51153 0.54869 0.55993 0.56579 0.58560 Eigenvalues --- 0.98036 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-7.87272827D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24977 -0.21153 0.03005 -0.06830 Iteration 1 RMS(Cart)= 0.00810502 RMS(Int)= 0.00001913 Iteration 2 RMS(Cart)= 0.00003090 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85513 0.00012 -0.00013 0.00050 0.00036 2.85550 R2 2.92379 -0.00021 0.00012 -0.00083 -0.00071 2.92308 R3 2.07002 -0.00011 0.00017 -0.00040 -0.00023 2.06979 R4 2.06918 -0.00008 0.00025 -0.00033 -0.00008 2.06910 R5 2.63988 -0.00003 -0.00012 -0.00013 -0.00025 2.63963 R6 2.63601 -0.00002 -0.00013 -0.00009 -0.00021 2.63579 R7 2.63053 -0.00005 -0.00032 -0.00004 -0.00036 2.63017 R8 2.05089 -0.00010 0.00018 -0.00034 -0.00015 2.05073 R9 2.61943 0.00020 -0.00006 0.00026 0.00020 2.61963 R10 2.04820 -0.00012 0.00023 -0.00043 -0.00020 2.04800 R11 2.64147 -0.00016 -0.00046 -0.00016 -0.00062 2.64086 R12 2.04520 -0.00011 0.00017 -0.00036 -0.00019 2.04502 R13 2.64280 -0.00002 -0.00043 0.00004 -0.00039 2.64241 R14 2.83543 -0.00066 0.00231 -0.00282 -0.00051 2.83492 R15 2.04729 -0.00008 0.00012 -0.00024 -0.00013 2.04716 R16 2.29764 0.00014 -0.00058 0.00049 -0.00009 2.29755 R17 2.86502 0.00008 -0.00042 0.00060 0.00018 2.86520 R18 2.05567 -0.00004 0.00025 -0.00023 0.00002 2.05569 R19 2.06614 -0.00013 0.00016 -0.00044 -0.00028 2.06586 R20 2.06585 -0.00014 0.00020 -0.00044 -0.00024 2.06561 R21 2.89427 -0.00004 -0.00002 -0.00012 -0.00014 2.89413 R22 2.89567 -0.00002 -0.00007 0.00005 -0.00002 2.89565 R23 2.07285 -0.00012 0.00020 -0.00045 -0.00025 2.07260 R24 2.06321 -0.00009 0.00023 -0.00033 -0.00010 2.06311 R25 2.06964 -0.00011 0.00020 -0.00044 -0.00024 2.06940 R26 2.06522 -0.00010 0.00019 -0.00036 -0.00018 2.06505 R27 2.06590 -0.00009 0.00015 -0.00029 -0.00015 2.06575 R28 2.06534 -0.00012 0.00023 -0.00046 -0.00023 2.06511 R29 2.06877 -0.00010 0.00022 -0.00038 -0.00015 2.06862 A1 2.00384 0.00005 -0.00058 0.00043 -0.00015 2.00369 A2 1.91139 -0.00003 -0.00023 -0.00019 -0.00042 1.91097 A3 1.90097 -0.00004 0.00055 -0.00037 0.00019 1.90116 A4 1.89699 -0.00001 -0.00020 0.00001 -0.00020 1.89679 A5 1.88849 0.00003 0.00049 0.00030 0.00080 1.88928 A6 1.85646 -0.00001 0.00002 -0.00022 -0.00021 1.85625 A7 2.10462 0.00002 0.00004 0.00004 0.00008 2.10469 A8 2.11980 -0.00007 -0.00003 -0.00022 -0.00025 2.11955 A9 2.05874 0.00005 -0.00001 0.00019 0.00018 2.05892 A10 2.11411 -0.00007 0.00003 -0.00031 -0.00028 2.11383 A11 2.08381 0.00006 0.00004 0.00028 0.00032 2.08413 A12 2.08524 0.00001 -0.00007 0.00003 -0.00004 2.08520 A13 2.09789 0.00000 -0.00001 0.00009 0.00007 2.09796 A14 2.09063 0.00004 -0.00021 0.00032 0.00012 2.09074 A15 2.09466 -0.00005 0.00022 -0.00041 -0.00019 2.09447 A16 2.09290 0.00002 -0.00015 0.00020 0.00006 2.09296 A17 2.12081 -0.00014 0.00015 -0.00105 -0.00090 2.11991 A18 2.06945 0.00011 -0.00000 0.00084 0.00084 2.07030 A19 2.07996 -0.00004 0.00032 -0.00040 -0.00008 2.07988 A20 2.06715 0.00008 -0.00058 0.00069 0.00011 2.06726 A21 2.13607 -0.00003 0.00026 -0.00029 -0.00002 2.13604 A22 2.12275 0.00004 -0.00017 0.00023 0.00006 2.12280 A23 2.06836 -0.00005 -0.00018 -0.00019 -0.00038 2.06798 A24 2.09207 0.00000 0.00036 -0.00003 0.00032 2.09240 A25 2.10551 -0.00001 0.00002 -0.00001 0.00001 2.10552 A26 2.07833 -0.00007 -0.00028 -0.00014 -0.00043 2.07791 A27 2.09933 0.00008 0.00026 0.00017 0.00043 2.09976 A28 1.89711 -0.00004 0.00086 -0.00089 -0.00003 1.89709 A29 1.93492 0.00016 -0.00046 0.00128 0.00082 1.93574 A30 1.93717 -0.00003 -0.00039 0.00037 -0.00002 1.93715 A31 1.90960 -0.00005 -0.00002 -0.00041 -0.00043 1.90917 A32 1.91066 -0.00002 -0.00013 -0.00065 -0.00078 1.90989 A33 1.87417 -0.00001 0.00013 0.00029 0.00042 1.87458 A34 1.95874 -0.00006 -0.00096 0.00002 -0.00094 1.95780 A35 1.92330 0.00003 0.00025 0.00013 0.00037 1.92367 A36 1.87431 0.00001 0.00045 -0.00016 0.00028 1.87460 A37 1.93682 0.00002 -0.00001 0.00014 0.00013 1.93694 A38 1.88325 0.00001 0.00006 -0.00002 0.00004 1.88329 A39 1.88438 -0.00002 0.00028 -0.00013 0.00015 1.88453 A40 1.95152 0.00004 -0.00037 0.00051 0.00014 1.95166 A41 1.93411 -0.00000 -0.00008 0.00001 -0.00007 1.93404 A42 1.93407 -0.00001 0.00026 -0.00020 0.00005 1.93412 A43 1.88353 -0.00002 0.00003 -0.00017 -0.00014 1.88339 A44 1.88080 -0.00001 0.00006 -0.00017 -0.00011 1.88069 A45 1.87702 0.00001 0.00013 -0.00000 0.00013 1.87715 A46 1.94589 0.00003 -0.00020 0.00027 0.00007 1.94595 A47 1.93931 -0.00000 0.00004 0.00002 0.00005 1.93937 A48 1.93587 0.00002 0.00013 0.00008 0.00021 1.93608 A49 1.88255 -0.00002 0.00002 -0.00024 -0.00021 1.88234 A50 1.88000 -0.00002 0.00006 -0.00016 -0.00011 1.87989 A51 1.87741 -0.00001 -0.00004 0.00001 -0.00003 1.87738 D1 1.32021 -0.00001 -0.00647 -0.00091 -0.00738 1.31283 D2 -1.81305 -0.00003 -0.00657 -0.00147 -0.00804 -1.82109 D3 -2.82366 -0.00001 -0.00733 -0.00074 -0.00808 -2.83174 D4 0.32626 -0.00003 -0.00743 -0.00130 -0.00873 0.31752 D5 -0.80005 -0.00006 -0.00713 -0.00132 -0.00845 -0.80850 D6 2.34987 -0.00007 -0.00724 -0.00187 -0.00911 2.34076 D7 1.11295 -0.00002 -0.00153 -0.00326 -0.00479 1.10817 D8 -3.00228 -0.00001 -0.00206 -0.00297 -0.00502 -3.00730 D9 -0.95390 -0.00001 -0.00133 -0.00315 -0.00447 -0.95838 D10 -1.03410 -0.00001 -0.00066 -0.00332 -0.00398 -1.03807 D11 1.13386 0.00000 -0.00119 -0.00303 -0.00421 1.12964 D12 -3.10095 0.00000 -0.00046 -0.00321 -0.00366 -3.10462 D13 -3.04318 -0.00001 -0.00083 -0.00322 -0.00405 -3.04723 D14 -0.87523 -0.00000 -0.00136 -0.00292 -0.00429 -0.87951 D15 1.17315 -0.00000 -0.00063 -0.00310 -0.00374 1.16941 D16 -3.12650 -0.00002 -0.00022 -0.00061 -0.00083 -3.12733 D17 0.02191 -0.00002 -0.00001 -0.00094 -0.00095 0.02095 D18 0.00705 -0.00001 -0.00012 -0.00007 -0.00020 0.00685 D19 -3.12772 -0.00001 0.00009 -0.00041 -0.00032 -3.12804 D20 3.12774 0.00001 0.00016 0.00044 0.00061 3.12835 D21 -0.01875 0.00003 0.00050 0.00092 0.00142 -0.01734 D22 -0.00574 -0.00000 0.00006 -0.00010 -0.00003 -0.00577 D23 3.13095 0.00002 0.00040 0.00038 0.00078 3.13173 D24 -0.00303 0.00000 0.00015 -0.00000 0.00015 -0.00288 D25 -3.13857 0.00000 -0.00008 0.00007 -0.00001 -3.13858 D26 3.13174 0.00001 -0.00006 0.00033 0.00028 3.13201 D27 -0.00380 0.00001 -0.00029 0.00040 0.00011 -0.00369 D28 -0.00253 0.00001 -0.00012 0.00025 0.00013 -0.00240 D29 -3.13768 -0.00001 -0.00022 -0.00016 -0.00038 -3.13806 D30 3.13300 0.00001 0.00011 0.00018 0.00029 3.13330 D31 -0.00215 -0.00001 0.00001 -0.00022 -0.00021 -0.00237 D32 0.00381 -0.00002 0.00006 -0.00041 -0.00035 0.00346 D33 -3.13440 -0.00003 0.00006 -0.00093 -0.00087 -3.13527 D34 3.13915 -0.00000 0.00016 -0.00002 0.00014 3.13929 D35 0.00094 -0.00002 0.00017 -0.00055 -0.00038 0.00056 D36 0.00039 0.00001 -0.00003 0.00033 0.00030 0.00070 D37 -3.13623 -0.00001 -0.00037 -0.00014 -0.00052 -3.13674 D38 3.13847 0.00003 -0.00004 0.00088 0.00084 3.13931 D39 0.00185 0.00001 -0.00038 0.00041 0.00002 0.00187 D40 -0.00204 0.00007 -0.00207 0.00357 0.00151 -0.00054 D41 -3.13927 -0.00010 0.00074 -0.00415 -0.00341 3.14050 D42 -3.14014 0.00005 -0.00206 0.00303 0.00097 -3.13917 D43 0.00581 -0.00012 0.00075 -0.00469 -0.00394 0.00187 D44 3.13394 0.00006 -0.00079 0.00481 0.00402 3.13797 D45 -1.04968 0.00007 -0.00054 0.00451 0.00398 -1.04570 D46 1.03167 0.00014 -0.00094 0.00596 0.00502 1.03669 D47 -0.00330 -0.00010 0.00201 -0.00288 -0.00088 -0.00418 D48 2.09626 -0.00009 0.00226 -0.00318 -0.00092 2.09534 D49 -2.10557 -0.00002 0.00185 -0.00174 0.00012 -2.10545 D50 -1.01164 0.00000 0.00225 -0.00303 -0.00078 -1.01242 D51 1.09052 0.00000 0.00198 -0.00290 -0.00092 1.08960 D52 -3.11029 0.00000 0.00226 -0.00302 -0.00076 -3.11105 D53 3.11112 -0.00001 0.00265 -0.00332 -0.00067 3.11045 D54 -1.06991 -0.00001 0.00237 -0.00318 -0.00081 -1.07072 D55 1.01247 -0.00001 0.00265 -0.00331 -0.00065 1.01182 D56 1.04993 -0.00000 0.00228 -0.00323 -0.00095 1.04898 D57 -3.13110 -0.00001 0.00200 -0.00309 -0.00109 -3.13219 D58 -1.04872 -0.00001 0.00228 -0.00322 -0.00094 -1.04966 D59 1.01023 0.00002 0.00217 -0.00276 -0.00059 1.00964 D60 3.11089 0.00001 0.00208 -0.00287 -0.00078 3.11011 D61 -1.08485 0.00002 0.00214 -0.00279 -0.00064 -1.08549 D62 -3.09241 -0.00002 0.00110 -0.00254 -0.00144 -3.09385 D63 -0.99175 -0.00003 0.00102 -0.00265 -0.00163 -0.99338 D64 1.09570 -0.00002 0.00108 -0.00257 -0.00149 1.09420 D65 -1.03190 -0.00000 0.00134 -0.00256 -0.00123 -1.03313 D66 1.06876 -0.00001 0.00125 -0.00267 -0.00142 1.06734 D67 -3.12698 -0.00001 0.00131 -0.00259 -0.00128 -3.12826 Item Value Threshold Converged? Maximum Force 0.000656 0.000450 NO RMS Force 0.000082 0.000300 YES Maximum Displacement 0.036003 0.001800 NO RMS Displacement 0.008104 0.001200 NO Predicted change in Energy=-3.800839D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099178 -0.069907 -0.040910 2 6 0 -0.064510 -0.053317 1.469664 3 6 0 1.153056 -0.091279 2.153204 4 6 0 1.197109 -0.093464 3.544331 5 6 0 0.022413 -0.054217 4.279339 6 6 0 -1.209965 -0.009421 3.621927 7 6 0 -1.236973 -0.009155 2.223886 8 1 0 -2.185672 0.029880 1.702342 9 6 0 -2.460049 0.040570 4.449770 10 8 0 -2.399405 0.041405 5.664065 11 6 0 -3.804576 0.090946 3.750795 12 1 0 -4.588524 0.119059 4.504450 13 1 0 -3.880707 0.976817 3.114761 14 1 0 -3.946370 -0.784008 3.111135 15 1 0 0.033034 -0.051854 5.361461 16 1 0 2.153846 -0.120445 4.052709 17 1 0 2.080168 -0.113208 1.589605 18 6 0 0.192475 -1.447280 -0.681575 19 6 0 -0.865594 -2.491600 -0.313612 20 1 0 -0.945750 -2.624778 0.767014 21 1 0 -1.850635 -2.197030 -0.690604 22 1 0 -0.621830 -3.462514 -0.751863 23 6 0 0.319969 -1.307705 -2.202181 24 1 0 1.106650 -0.599350 -2.474838 25 1 0 0.557746 -2.267670 -2.667109 26 1 0 -0.616710 -0.950621 -2.641977 27 1 0 1.157425 -1.792943 -0.291316 28 1 0 -1.078052 0.278101 -0.387825 29 1 0 0.635537 0.647464 -0.420940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511063 0.000000 3 C 2.526397 1.396830 0.000000 4 C 3.812462 2.428484 1.391826 0.000000 5 C 4.321988 2.811019 2.408355 1.386250 0.000000 6 C 3.828039 2.438490 2.783472 2.409791 1.397481 7 C 2.535265 1.394802 2.392484 2.770459 2.411011 8 H 2.720725 2.135507 3.371211 3.853745 3.394647 9 C 5.074655 3.824716 4.283238 3.769959 2.490111 10 O 6.152250 4.801428 4.996372 4.176887 2.791383 11 C 5.304043 4.383202 5.211873 5.009340 3.866041 12 H 6.391419 5.450352 6.207925 5.868607 4.619680 13 H 5.035262 4.281458 5.234902 5.207135 4.201621 14 H 5.024562 4.277520 5.234659 5.207676 4.201016 15 H 5.404019 3.893019 3.398369 2.158417 1.082176 16 H 4.672942 3.405544 2.147219 1.083754 2.144470 17 H 2.722132 2.148863 1.085201 2.145026 3.387108 18 C 1.546826 2.576238 3.285944 4.549768 5.155600 19 C 2.554674 3.125225 3.990197 4.988940 5.274902 20 H 2.810124 2.807617 3.570032 4.325839 4.458873 21 H 2.830964 3.528811 4.641508 5.625692 5.727154 22 H 3.505482 4.107116 4.791122 5.754677 6.111016 23 C 2.525652 3.899199 4.598163 5.938531 6.608318 24 H 2.767369 4.150766 4.656078 6.041067 6.862335 25 H 3.486923 4.733228 5.322263 6.611954 7.310204 26 H 2.794466 4.244487 5.183078 6.503465 7.008325 27 H 2.147233 2.760520 2.978482 4.195472 5.020190 28 H 1.095287 2.141815 3.401634 4.558099 4.806649 29 H 1.094919 2.134372 2.727596 4.072801 4.791753 6 7 8 9 10 6 C 0.000000 7 C 1.398302 0.000000 8 H 2.153684 1.083310 0.000000 9 C 1.500178 2.540265 2.761115 0.000000 10 O 2.363827 3.631617 3.967501 1.215809 0.000000 11 C 2.599747 2.988989 2.611654 1.516198 2.374355 12 H 3.494282 4.055897 3.692351 2.130623 2.478503 13 H 2.891841 2.958907 2.400992 2.162654 3.093251 14 H 2.889430 2.954393 2.397325 2.163567 3.097073 15 H 2.138416 3.385132 4.280010 2.656160 2.452963 16 H 3.393100 3.854171 4.937433 4.633747 4.832677 17 H 3.868602 3.378841 4.269728 5.368218 6.057368 18 C 4.749148 3.543053 3.677043 5.964921 7.014355 19 C 4.665648 3.569222 3.487769 5.625298 6.670930 20 H 3.880777 3.008117 3.075622 4.791646 5.762183 21 H 4.877911 3.695623 3.285966 5.639299 6.759701 22 H 5.603551 4.599909 4.545936 6.535107 7.523387 23 C 6.160071 4.868302 4.828319 7.334493 8.431661 24 H 6.548684 5.283834 5.355758 7.815436 8.885085 25 H 6.912052 5.678356 5.647758 8.067529 9.137014 26 H 6.361941 4.994767 4.721878 7.394135 8.552920 27 H 4.909069 3.904008 4.298099 6.239053 7.175126 28 H 4.022211 2.632262 2.378494 5.036731 6.198981 29 H 4.492455 3.306440 3.584544 5.802998 6.826820 11 12 13 14 15 11 C 0.000000 12 H 1.087824 0.000000 13 H 1.093207 1.779884 0.000000 14 H 1.093076 1.780230 1.762053 0.000000 15 H 4.164359 4.703454 4.628520 4.629868 0.000000 16 H 5.969810 6.761729 6.204802 6.208021 2.493066 17 H 6.272370 7.281601 6.248703 6.251735 4.292018 18 C 6.163478 7.225387 6.072827 5.652841 6.204105 19 C 5.641503 6.624912 5.733635 4.912834 6.242303 20 H 4.944794 5.896343 5.205514 4.229309 5.356015 21 H 5.364583 6.312598 5.354933 4.565300 6.691598 22 H 6.559792 7.496075 6.728946 5.757579 7.030943 23 C 7.376043 8.432547 7.150846 6.834269 7.672559 24 H 7.959595 9.036679 7.655172 7.534600 7.928428 25 H 8.110635 9.143950 7.978508 7.475053 8.345243 26 H 7.219064 8.245662 6.892658 6.649262 8.079911 27 H 6.671518 7.724704 6.682493 6.216377 6.020758 28 H 4.959549 6.023542 4.539955 4.647369 5.864952 29 H 6.117817 7.199270 5.745095 5.959743 5.855613 16 17 18 19 20 16 H 0.000000 17 H 2.464216 0.000000 18 C 5.293479 3.240585 0.000000 19 C 5.814134 4.237510 1.531506 0.000000 20 H 5.164782 4.017564 2.186428 1.091748 0.000000 21 H 6.545769 4.999287 2.176351 1.095080 1.768173 22 H 6.477477 4.899092 2.174672 1.092775 1.764571 23 C 6.625431 4.347730 1.532311 2.524650 3.486093 24 H 6.628336 4.207584 2.184146 3.484430 4.338699 25 H 7.232846 5.007902 2.179175 2.759527 3.765797 26 H 7.292735 5.087307 2.178216 2.803184 3.812124 27 H 4.760321 2.685298 1.096775 2.140380 2.497070 28 H 5.506573 3.746692 2.162746 2.778829 3.126958 29 H 4.786280 2.589955 2.156893 3.481183 3.823515 21 22 23 24 25 21 H 0.000000 22 H 1.764982 0.000000 23 C 2.790570 2.762898 0.000000 24 H 3.805470 3.762179 1.093150 0.000000 25 H 3.116385 2.547002 1.092808 1.766793 0.000000 26 H 2.623730 3.143591 1.094667 1.766719 1.764822 27 H 3.061232 2.483006 2.142007 2.488978 2.495871 28 H 2.610524 3.785877 2.785881 3.146183 3.788393 29 H 3.787468 4.310730 2.663660 2.448466 3.680941 26 27 28 29 26 H 0.000000 27 H 3.063114 0.000000 28 H 2.608409 3.048917 0.000000 29 H 3.009153 2.498950 1.753258 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 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 1.999907 0.023731 -0.887320 2 6 0 0.639846 0.544768 -0.484747 3 6 0 0.465626 1.888110 -0.143845 4 6 0 -0.778623 2.375968 0.244765 5 6 0 -1.874703 1.528847 0.296574 6 6 0 -1.731004 0.181420 -0.045106 7 6 0 -0.473946 -0.293191 -0.432145 8 1 0 -0.350336 -1.334583 -0.703777 9 6 0 -2.940649 -0.703856 0.014708 10 8 0 -4.019394 -0.256898 0.353425 11 6 0 -2.800758 -2.167749 -0.354486 12 1 0 -3.771108 -2.648109 -0.249434 13 1 0 -2.450470 -2.278708 -1.384091 14 1 0 -2.075706 -2.667357 0.293208 15 1 0 -2.851964 1.887136 0.592709 16 1 0 -0.890125 3.422825 0.502017 17 1 0 1.313714 2.563669 -0.188856 18 6 0 2.994023 -0.166888 0.282324 19 6 0 2.515446 -1.224675 1.281103 20 1 0 1.537394 -0.976292 1.697797 21 1 0 2.437714 -2.205944 0.801240 22 1 0 3.217790 -1.319298 2.112919 23 6 0 4.386294 -0.511617 -0.256861 24 1 0 4.756558 0.262524 -0.934051 25 1 0 5.108208 -0.618348 0.556574 26 1 0 4.368789 -1.456584 -0.809155 27 1 0 3.063991 0.790518 0.812788 28 1 0 1.885144 -0.932231 -1.409451 29 1 0 2.446806 0.716762 -1.607624 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4709028 0.4162111 0.3514325 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 757.2343259798 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 1.49D-06 NBF= 447 NBsUse= 446 1.00D-06 EigRej= 7.46D-07 NBFU= 446 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146496/Gau-2730799.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 0.001845 -0.000120 0.000216 Ang= 0.21 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -542.315725356 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0045 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 0.000002351 -0.000090051 -0.000144448 2 6 -0.000021005 0.000036488 0.000001644 3 6 0.000133860 -0.000011126 -0.000090681 4 6 0.000220454 -0.000017861 0.000010404 5 6 -0.000093141 0.000016717 0.000127491 6 6 -0.000494291 0.000048584 0.000485430 7 6 -0.000037574 0.000022303 -0.000198946 8 1 0.000027101 -0.000015538 0.000027104 9 6 0.000423525 0.000021311 -0.000465561 10 8 -0.000019918 -0.000057482 0.000190585 11 6 -0.000066771 0.000061471 -0.000088403 12 1 0.000036694 -0.000009414 0.000009517 13 1 0.000001917 -0.000062949 0.000026847 14 1 -0.000002741 0.000030434 0.000034670 15 1 0.000035001 0.000002267 -0.000041150 16 1 -0.000058921 0.000007977 0.000013152 17 1 -0.000038973 -0.000017730 0.000031769 18 6 -0.000019673 0.000080349 0.000029628 19 6 -0.000023424 -0.000073448 0.000023626 20 1 -0.000005026 0.000004557 -0.000069421 21 1 0.000026210 -0.000012769 0.000023956 22 1 -0.000019663 0.000031776 -0.000005765 23 6 0.000031946 -0.000009284 -0.000005055 24 1 -0.000026787 -0.000009485 -0.000001594 25 1 0.000001091 0.000037186 0.000026907 26 1 0.000037892 -0.000015280 0.000027761 27 1 -0.000028290 0.000004429 -0.000041800 28 1 0.000017588 -0.000018952 0.000026162 29 1 -0.000039432 0.000015520 0.000036170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000494291 RMS 0.000115605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000471898 RMS 0.000057239 Search for a local minimum. Step number 7 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -3.53D-06 DEPred=-3.80D-06 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 1.4270D+00 7.9608D-02 Trust test= 9.30D-01 RLast= 2.65D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00210 0.00253 0.00257 0.00309 0.00457 Eigenvalues --- 0.01885 0.02461 0.02711 0.02764 0.02788 Eigenvalues --- 0.02815 0.02831 0.02844 0.02854 0.02866 Eigenvalues --- 0.03437 0.03514 0.03898 0.04763 0.04982 Eigenvalues --- 0.05350 0.05359 0.05389 0.05451 0.05502 Eigenvalues --- 0.06907 0.07326 0.09600 0.13058 0.14925 Eigenvalues --- 0.15941 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16012 0.16085 Eigenvalues --- 0.16254 0.16430 0.16920 0.17436 0.21963 Eigenvalues --- 0.22744 0.22805 0.23592 0.24318 0.24916 Eigenvalues --- 0.25101 0.26126 0.28393 0.28751 0.29189 Eigenvalues --- 0.29955 0.30843 0.31755 0.32045 0.32087 Eigenvalues --- 0.32114 0.32130 0.32137 0.32141 0.32149 Eigenvalues --- 0.32179 0.32220 0.32355 0.32992 0.33240 Eigenvalues --- 0.33296 0.33626 0.34780 0.38350 0.50319 Eigenvalues --- 0.50862 0.55458 0.56304 0.56547 0.62838 Eigenvalues --- 0.98548 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-3.43376775D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19947 0.06999 -0.12230 -0.27283 0.12567 Iteration 1 RMS(Cart)= 0.00514289 RMS(Int)= 0.00000762 Iteration 2 RMS(Cart)= 0.00001088 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85550 0.00007 0.00049 -0.00014 0.00034 2.85584 R2 2.92308 -0.00004 -0.00038 -0.00008 -0.00046 2.92262 R3 2.06979 -0.00003 -0.00026 0.00011 -0.00015 2.06964 R4 2.06910 -0.00003 -0.00011 0.00003 -0.00008 2.06901 R5 2.63963 0.00012 -0.00035 0.00036 0.00001 2.63964 R6 2.63579 0.00005 -0.00033 0.00026 -0.00007 2.63572 R7 2.63017 0.00011 -0.00047 0.00043 -0.00004 2.63013 R8 2.05073 -0.00005 -0.00011 -0.00006 -0.00017 2.05056 R9 2.61963 0.00017 -0.00008 0.00039 0.00031 2.61994 R10 2.04800 -0.00005 -0.00019 0.00001 -0.00018 2.04782 R11 2.64086 0.00008 -0.00073 0.00055 -0.00018 2.64067 R12 2.04502 -0.00004 -0.00011 -0.00005 -0.00016 2.04486 R13 2.64241 0.00019 -0.00067 0.00075 0.00009 2.64249 R14 2.83492 -0.00047 -0.00044 -0.00073 -0.00116 2.83376 R15 2.04716 -0.00004 0.00005 -0.00019 -0.00014 2.04702 R16 2.29755 0.00019 -0.00006 0.00019 0.00012 2.29767 R17 2.86520 0.00004 0.00039 -0.00022 0.00017 2.86537 R18 2.05569 -0.00002 -0.00029 0.00030 0.00001 2.05570 R19 2.06586 -0.00007 -0.00009 -0.00020 -0.00029 2.06557 R20 2.06561 -0.00004 0.00000 -0.00019 -0.00019 2.06542 R21 2.89413 0.00004 0.00026 -0.00023 0.00003 2.89416 R22 2.89565 -0.00004 0.00009 -0.00022 -0.00012 2.89552 R23 2.07260 -0.00004 -0.00037 0.00019 -0.00017 2.07243 R24 2.06311 -0.00007 -0.00010 -0.00009 -0.00019 2.06292 R25 2.06940 -0.00004 -0.00030 0.00013 -0.00017 2.06923 R26 2.06505 -0.00003 -0.00021 0.00008 -0.00012 2.06492 R27 2.06575 -0.00003 -0.00003 -0.00008 -0.00011 2.06564 R28 2.06511 -0.00004 -0.00023 0.00005 -0.00018 2.06492 R29 2.06862 -0.00005 -0.00027 0.00012 -0.00016 2.06847 A1 2.00369 0.00014 0.00023 0.00019 0.00041 2.00410 A2 1.91097 -0.00004 0.00041 -0.00070 -0.00028 1.91068 A3 1.90116 -0.00008 -0.00024 -0.00014 -0.00038 1.90078 A4 1.89679 -0.00002 -0.00034 0.00038 0.00005 1.89684 A5 1.88928 -0.00002 0.00025 0.00010 0.00035 1.88963 A6 1.85625 0.00001 -0.00037 0.00019 -0.00019 1.85607 A7 2.10469 0.00002 0.00010 0.00001 0.00011 2.10480 A8 2.11955 -0.00003 -0.00016 -0.00006 -0.00023 2.11933 A9 2.05892 0.00001 0.00007 0.00005 0.00012 2.05904 A10 2.11383 -0.00002 -0.00010 -0.00011 -0.00021 2.11362 A11 2.08413 0.00002 0.00019 0.00003 0.00022 2.08436 A12 2.08520 0.00000 -0.00009 0.00008 -0.00001 2.08519 A13 2.09796 0.00000 0.00002 0.00004 0.00005 2.09801 A14 2.09074 0.00004 0.00005 0.00020 0.00025 2.09100 A15 2.09447 -0.00004 -0.00006 -0.00024 -0.00030 2.09416 A16 2.09296 0.00002 -0.00013 0.00025 0.00012 2.09308 A17 2.11991 -0.00005 -0.00070 0.00004 -0.00066 2.11925 A18 2.07030 0.00003 0.00083 -0.00029 0.00054 2.07084 A19 2.07988 -0.00005 0.00026 -0.00048 -0.00023 2.07965 A20 2.06726 0.00007 0.00003 0.00027 0.00030 2.06756 A21 2.13604 -0.00002 -0.00028 0.00021 -0.00007 2.13597 A22 2.12280 0.00003 -0.00012 0.00026 0.00014 2.12294 A23 2.06798 -0.00001 -0.00024 0.00006 -0.00018 2.06780 A24 2.09240 -0.00003 0.00036 -0.00032 0.00004 2.09243 A25 2.10552 0.00002 -0.00048 0.00058 0.00010 2.10562 A26 2.07791 0.00003 -0.00104 0.00104 0.00000 2.07791 A27 2.09976 -0.00005 0.00152 -0.00163 -0.00010 2.09966 A28 1.89709 -0.00005 -0.00031 0.00003 -0.00028 1.89680 A29 1.93574 0.00003 0.00082 -0.00037 0.00045 1.93618 A30 1.93715 0.00001 0.00057 -0.00052 0.00005 1.93721 A31 1.90917 0.00002 -0.00050 0.00043 -0.00007 1.90910 A32 1.90989 0.00001 -0.00078 0.00037 -0.00041 1.90947 A33 1.87458 -0.00001 0.00016 0.00009 0.00026 1.87484 A34 1.95780 0.00006 0.00004 -0.00008 -0.00004 1.95776 A35 1.92367 -0.00004 0.00022 -0.00021 0.00002 1.92369 A36 1.87460 0.00000 -0.00029 0.00053 0.00024 1.87483 A37 1.93694 -0.00001 0.00048 -0.00050 -0.00002 1.93693 A38 1.88329 -0.00001 -0.00004 0.00014 0.00010 1.88339 A39 1.88453 -0.00001 -0.00048 0.00018 -0.00030 1.88423 A40 1.95166 0.00001 0.00065 -0.00055 0.00010 1.95176 A41 1.93404 0.00001 -0.00022 0.00022 -0.00000 1.93404 A42 1.93412 -0.00000 0.00004 -0.00001 0.00002 1.93414 A43 1.88339 -0.00001 -0.00012 -0.00003 -0.00015 1.88324 A44 1.88069 0.00000 -0.00036 0.00039 0.00003 1.88071 A45 1.87715 -0.00001 -0.00002 0.00001 -0.00001 1.87714 A46 1.94595 0.00002 0.00043 -0.00036 0.00008 1.94603 A47 1.93937 -0.00001 0.00019 -0.00023 -0.00003 1.93933 A48 1.93608 -0.00001 -0.00019 0.00023 0.00004 1.93612 A49 1.88234 -0.00000 -0.00031 0.00023 -0.00007 1.88226 A50 1.87989 -0.00000 -0.00010 0.00002 -0.00007 1.87982 A51 1.87738 0.00001 -0.00006 0.00012 0.00005 1.87743 D1 1.31283 -0.00002 -0.00651 0.00028 -0.00623 1.30660 D2 -1.82109 -0.00003 -0.00702 0.00007 -0.00694 -1.82804 D3 -2.83174 0.00001 -0.00646 0.00037 -0.00609 -2.83782 D4 0.31752 -0.00000 -0.00697 0.00017 -0.00680 0.31072 D5 -0.80850 -0.00004 -0.00681 0.00013 -0.00668 -0.81518 D6 2.34076 -0.00005 -0.00732 -0.00007 -0.00740 2.33336 D7 1.10817 0.00003 0.00069 0.00055 0.00124 1.10940 D8 -3.00730 0.00003 0.00152 -0.00032 0.00120 -3.00610 D9 -0.95838 0.00000 0.00090 0.00009 0.00099 -0.95739 D10 -1.03807 0.00001 0.00024 0.00103 0.00128 -1.03680 D11 1.12964 0.00001 0.00107 0.00016 0.00124 1.13088 D12 -3.10462 -0.00002 0.00046 0.00057 0.00103 -3.10359 D13 -3.04723 0.00002 0.00073 0.00056 0.00129 -3.04594 D14 -0.87951 0.00002 0.00156 -0.00031 0.00125 -0.87826 D15 1.16941 -0.00001 0.00094 0.00010 0.00104 1.17046 D16 -3.12733 -0.00001 -0.00038 -0.00041 -0.00079 -3.12812 D17 0.02095 -0.00002 -0.00062 -0.00035 -0.00097 0.01999 D18 0.00685 -0.00000 0.00011 -0.00021 -0.00010 0.00675 D19 -3.12804 -0.00001 -0.00013 -0.00015 -0.00028 -3.12832 D20 3.12835 0.00001 0.00027 0.00047 0.00074 3.12909 D21 -0.01734 0.00002 0.00095 0.00025 0.00121 -0.01613 D22 -0.00577 0.00000 -0.00023 0.00027 0.00004 -0.00573 D23 3.13173 0.00001 0.00046 0.00005 0.00051 3.13224 D24 -0.00288 -0.00000 -0.00002 0.00006 0.00005 -0.00283 D25 -3.13858 0.00000 -0.00019 0.00025 0.00007 -3.13852 D26 3.13201 0.00000 0.00023 -0.00000 0.00023 3.13224 D27 -0.00369 0.00001 0.00006 0.00019 0.00025 -0.00344 D28 -0.00240 0.00000 0.00003 0.00004 0.00006 -0.00233 D29 -3.13806 0.00000 -0.00026 0.00013 -0.00013 -3.13819 D30 3.13330 -0.00000 0.00020 -0.00015 0.00004 3.13334 D31 -0.00237 -0.00000 -0.00009 -0.00006 -0.00015 -0.00251 D32 0.00346 -0.00000 -0.00014 0.00002 -0.00012 0.00334 D33 -3.13527 -0.00001 -0.00042 -0.00018 -0.00059 -3.13587 D34 3.13929 -0.00000 0.00014 -0.00007 0.00007 3.13935 D35 0.00056 -0.00001 -0.00014 -0.00027 -0.00041 0.00015 D36 0.00070 -0.00000 0.00024 -0.00018 0.00006 0.00076 D37 -3.13674 -0.00001 -0.00045 0.00005 -0.00041 -3.13715 D38 3.13931 0.00001 0.00053 0.00003 0.00056 3.13987 D39 0.00187 0.00000 -0.00016 0.00025 0.00009 0.00196 D40 -0.00054 -0.00003 -0.00073 -0.00076 -0.00149 -0.00202 D41 3.14050 -0.00002 -0.00052 -0.00048 -0.00101 3.13950 D42 -3.13917 -0.00004 -0.00102 -0.00096 -0.00198 -3.14115 D43 0.00187 -0.00002 -0.00081 -0.00069 -0.00150 0.00037 D44 3.13797 -0.00001 0.00062 0.00068 0.00130 3.13927 D45 -1.04570 -0.00001 0.00030 0.00100 0.00131 -1.04439 D46 1.03669 0.00001 0.00143 0.00053 0.00196 1.03866 D47 -0.00418 0.00000 0.00083 0.00096 0.00178 -0.00240 D48 2.09534 0.00001 0.00051 0.00127 0.00179 2.09712 D49 -2.10545 0.00003 0.00164 0.00081 0.00244 -2.10301 D50 -1.01242 -0.00002 -0.00203 -0.00001 -0.00204 -1.01445 D51 1.08960 -0.00002 -0.00189 -0.00027 -0.00216 1.08744 D52 -3.11105 -0.00003 -0.00204 -0.00012 -0.00216 -3.11321 D53 3.11045 -0.00000 -0.00272 0.00070 -0.00201 3.10844 D54 -1.07072 -0.00001 -0.00258 0.00045 -0.00214 -1.07285 D55 1.01182 -0.00001 -0.00273 0.00059 -0.00214 1.00968 D56 1.04898 0.00002 -0.00239 0.00068 -0.00171 1.04727 D57 -3.13219 0.00001 -0.00225 0.00042 -0.00183 -3.13402 D58 -1.04966 0.00001 -0.00240 0.00057 -0.00183 -1.05149 D59 1.00964 -0.00003 -0.00137 -0.00051 -0.00188 1.00776 D60 3.11011 -0.00003 -0.00133 -0.00061 -0.00194 3.10817 D61 -1.08549 -0.00003 -0.00141 -0.00046 -0.00186 -1.08736 D62 -3.09385 0.00001 -0.00081 -0.00113 -0.00193 -3.09578 D63 -0.99338 0.00002 -0.00077 -0.00123 -0.00200 -0.99538 D64 1.09420 0.00002 -0.00085 -0.00107 -0.00192 1.09228 D65 -1.03313 -0.00000 -0.00087 -0.00113 -0.00200 -1.03513 D66 1.06734 -0.00000 -0.00083 -0.00123 -0.00206 1.06528 D67 -3.12826 -0.00000 -0.00091 -0.00108 -0.00199 -3.13025 Item Value Threshold Converged? Maximum Force 0.000472 0.000450 NO RMS Force 0.000057 0.000300 YES Maximum Displacement 0.017015 0.001800 NO RMS Displacement 0.005143 0.001200 NO Predicted change in Energy=-1.608009D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103259 -0.071607 -0.040710 2 6 0 -0.067169 -0.055379 1.470016 3 6 0 1.150901 -0.095258 2.152558 4 6 0 1.195825 -0.096840 3.543635 5 6 0 0.021565 -0.055115 4.279507 6 6 0 -1.211174 -0.008499 3.623105 7 6 0 -1.238982 -0.008807 2.225034 8 1 0 -2.187843 0.031234 1.704012 9 6 0 -2.460269 0.043351 4.451211 10 8 0 -2.399219 0.042579 5.665550 11 6 0 -3.805084 0.097042 3.752843 12 1 0 -4.588371 0.127478 4.507102 13 1 0 -3.879628 0.982631 3.116494 14 1 0 -3.949828 -0.777983 3.114115 15 1 0 0.033635 -0.052387 5.361528 16 1 0 2.152621 -0.125269 4.051623 17 1 0 2.077543 -0.119346 1.588447 18 6 0 0.194196 -1.446877 -0.682633 19 6 0 -0.859485 -2.496005 -0.315690 20 1 0 -0.937722 -2.632107 0.764612 21 1 0 -1.846078 -2.204168 -0.690487 22 1 0 -0.612826 -3.464886 -0.756647 23 6 0 0.321066 -1.305296 -2.203039 24 1 0 1.103382 -0.591971 -2.475061 25 1 0 0.564826 -2.263327 -2.668627 26 1 0 -0.617617 -0.953608 -2.642705 27 1 0 1.160617 -1.788901 -0.293067 28 1 0 -1.084095 0.272005 -0.386215 29 1 0 0.627401 0.649793 -0.420803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511244 0.000000 3 C 2.526638 1.396835 0.000000 4 C 3.812582 2.428326 1.391803 0.000000 5 C 4.322051 2.810892 2.408511 1.386411 0.000000 6 C 3.828185 2.438593 2.783781 2.409930 1.397384 7 C 2.535233 1.394764 2.392544 2.770333 2.410806 8 H 2.720316 2.135302 3.371113 3.853547 3.394424 9 C 5.074058 3.824160 4.282939 3.769665 2.489715 10 O 6.151900 4.801100 4.996345 4.176877 2.791210 11 C 5.303112 4.382526 5.211495 5.009037 3.865718 12 H 6.390497 5.449642 6.207474 5.868178 4.619161 13 H 5.033917 4.280560 5.234237 5.206528 4.201051 14 H 5.024737 4.277881 5.235279 5.208281 4.201505 15 H 5.404006 3.892819 3.398178 2.158101 1.082092 16 H 4.673228 3.405443 2.147275 1.083659 2.144353 17 H 2.722559 2.148932 1.085111 2.144922 3.387178 18 C 1.546581 2.576524 3.283362 4.548318 5.156514 19 C 2.554447 3.126206 3.987165 4.987452 5.277312 20 H 2.810877 2.809802 3.567120 4.324646 4.462690 21 H 2.829744 3.528398 4.638135 5.623326 5.727771 22 H 3.505220 4.108589 4.788381 5.753900 6.114886 23 C 2.525412 3.899276 4.596090 5.937156 6.608786 24 H 2.766375 4.149910 4.654443 6.039735 6.861686 25 H 3.486535 4.733162 5.318630 6.609389 7.310807 26 H 2.795151 4.245502 5.182564 6.503339 7.009484 27 H 2.147130 2.760620 2.974828 4.193398 5.021144 28 H 1.095208 2.141708 3.402272 4.558267 4.806085 29 H 1.094875 2.134219 2.729714 4.073983 4.791331 6 7 8 9 10 6 C 0.000000 7 C 1.398348 0.000000 8 H 2.153689 1.083238 0.000000 9 C 1.499562 2.539710 2.760700 0.000000 10 O 2.363396 3.631245 3.967189 1.215873 0.000000 11 C 2.599296 2.988358 2.611035 1.516288 2.374421 12 H 3.493623 4.055221 3.691762 2.130497 2.478224 13 H 2.891304 2.958152 2.400499 2.162937 3.094026 14 H 2.889880 2.954791 2.397460 2.163609 3.096374 15 H 2.138595 3.385122 4.280114 2.656577 2.453615 16 H 3.392989 3.853953 4.937144 4.633234 4.832409 17 H 3.868821 3.378875 4.269607 5.367832 6.057259 18 C 4.752197 3.546346 3.681711 5.968528 7.017386 19 C 4.671774 3.575675 3.497237 5.633310 6.677606 20 H 3.889611 3.017498 3.088472 4.802837 5.771405 21 H 4.881715 3.699790 3.293547 5.644965 6.764100 22 H 5.611315 4.607274 4.556136 6.545422 7.532471 23 C 6.162256 4.870571 4.831768 7.337146 8.433944 24 H 6.548682 5.283715 5.355857 7.815145 8.884842 25 H 6.915513 5.681945 5.653510 8.072426 9.141186 26 H 6.364426 4.997362 4.725408 7.396820 8.555326 27 H 4.912395 3.907383 4.302720 6.243087 7.178570 28 H 4.021129 2.630868 2.375980 5.034564 6.197262 29 H 4.490758 3.304178 3.580929 5.799828 6.824429 11 12 13 14 15 11 C 0.000000 12 H 1.087829 0.000000 13 H 1.093052 1.779717 0.000000 14 H 1.092974 1.779890 1.762014 0.000000 15 H 4.164849 4.703758 4.628722 4.630911 0.000000 16 H 5.969333 6.761088 6.204025 6.208449 2.492240 17 H 6.271900 7.281063 6.247973 6.252253 4.291641 18 C 6.168580 7.230829 6.077164 5.660005 6.205020 19 C 5.652734 6.636759 5.744741 4.925990 6.244977 20 H 4.959793 5.911749 5.220392 4.246261 5.360049 21 H 5.373681 6.322316 5.365083 4.575453 6.692561 22 H 6.573685 7.511131 6.741930 5.773892 7.035277 23 C 7.379986 8.436907 7.153871 6.840375 7.673009 24 H 7.959558 9.036828 7.653447 7.537137 7.927650 25 H 8.118050 9.152184 7.984801 7.485216 8.345886 26 H 7.222662 8.249569 6.896239 6.653981 8.081094 27 H 6.677152 7.730782 6.686596 6.224749 6.021629 28 H 4.956430 6.020415 4.537507 4.644052 5.864393 29 H 6.113246 7.194535 5.739039 5.956947 5.854996 16 17 18 19 20 16 H 0.000000 17 H 2.464327 0.000000 18 C 5.291054 3.235296 0.000000 19 C 5.810903 4.230884 1.531522 0.000000 20 H 5.161288 4.010548 2.186441 1.091648 0.000000 21 H 6.542096 4.993479 2.176298 1.094992 1.767924 22 H 6.474580 4.891849 2.174654 1.092710 1.764456 23 C 6.623281 4.343622 1.532245 2.524594 3.485961 24 H 6.626939 4.205290 2.184097 3.484405 4.338633 25 H 7.228703 5.000765 2.179020 2.760275 3.765737 26 H 7.292077 5.085521 2.178127 2.802230 3.811776 27 H 4.756897 2.677361 1.096682 2.140402 2.496539 28 H 5.507137 3.748119 2.162510 2.778003 3.127250 29 H 4.788488 2.594528 2.156906 3.481080 3.824354 21 22 23 24 25 21 H 0.000000 22 H 1.764850 0.000000 23 C 2.791469 2.761889 0.000000 24 H 3.805680 3.761909 1.093091 0.000000 25 H 3.119134 2.546817 1.092710 1.766619 0.000000 26 H 2.623772 3.140662 1.094585 1.766557 1.764712 27 H 3.061145 2.483733 2.141661 2.489381 2.494661 28 H 2.608570 3.784662 2.786253 3.145598 3.788965 29 H 3.786281 4.310630 2.663189 2.447143 3.680067 26 27 28 29 26 H 0.000000 27 H 3.062781 0.000000 28 H 2.609881 3.048728 0.000000 29 H 3.009619 2.499572 1.753036 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 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 1.998449 0.017519 -0.887172 2 6 0 0.639135 0.541036 -0.484612 3 6 0 0.466842 1.884991 -0.145127 4 6 0 -0.776905 2.374875 0.242459 5 6 0 -1.874294 1.529213 0.294680 6 6 0 -1.732460 0.181296 -0.045449 7 6 0 -0.475810 -0.295293 -0.431546 8 1 0 -0.353280 -1.337133 -0.701661 9 6 0 -2.942535 -0.702276 0.015399 10 8 0 -4.020565 -0.254243 0.355201 11 6 0 -2.804489 -2.166510 -0.353506 12 1 0 -3.775705 -2.645216 -0.248858 13 1 0 -2.453813 -2.278596 -1.382694 14 1 0 -2.081093 -2.667200 0.295031 15 1 0 -2.850815 1.889743 0.590227 16 1 0 -0.887392 3.422009 0.498626 17 1 0 1.315809 2.559294 -0.190241 18 6 0 2.995860 -0.165201 0.280603 19 6 0 2.521167 -1.217722 1.286797 20 1 0 1.545006 -0.967056 1.706288 21 1 0 2.441089 -2.201320 0.812319 22 1 0 3.226940 -1.308357 2.116064 23 6 0 4.386945 -0.511578 -0.260396 24 1 0 4.753755 0.257988 -0.944550 25 1 0 5.111553 -0.610857 0.551455 26 1 0 4.369373 -1.460626 -0.805479 27 1 0 3.066600 0.795227 0.805279 28 1 0 1.882263 -0.941800 -1.402621 29 1 0 2.442813 0.705752 -1.613553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4727349 0.4157246 0.3512919 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 757.1910162782 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 1.49D-06 NBF= 447 NBsUse= 446 1.00D-06 EigRej= 7.45D-07 NBFU= 446 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146496/Gau-2730799.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000983 -0.000185 0.000099 Ang= 0.12 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -542.315726998 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0045 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 0.000006472 -0.000031359 -0.000006502 2 6 -0.000066584 0.000018841 -0.000084816 3 6 0.000085679 -0.000014521 -0.000018626 4 6 0.000063456 -0.000003772 0.000034829 5 6 0.000116434 0.000007836 0.000067044 6 6 -0.000298613 0.000033023 0.000305610 7 6 0.000010818 -0.000011826 -0.000208315 8 1 -0.000017777 -0.000000536 0.000014129 9 6 0.000193916 -0.000008322 -0.000310359 10 8 -0.000032865 -0.000032461 0.000154587 11 6 -0.000094575 0.000049524 0.000072253 12 1 0.000030907 -0.000002577 0.000013357 13 1 0.000016277 0.000000539 -0.000032513 14 1 0.000016252 -0.000017028 -0.000021735 15 1 -0.000023576 0.000003277 0.000014232 16 1 0.000006682 0.000002623 0.000020108 17 1 0.000004030 -0.000006693 -0.000004925 18 6 -0.000023601 0.000050019 -0.000004136 19 6 0.000009694 -0.000042959 0.000011010 20 1 -0.000001655 0.000012916 0.000008823 21 1 -0.000015943 0.000003289 -0.000008323 22 1 -0.000004423 -0.000008879 -0.000014062 23 6 0.000022650 0.000002929 -0.000006329 24 1 0.000008087 0.000013398 -0.000000617 25 1 -0.000000857 -0.000020246 -0.000002582 26 1 -0.000008415 0.000003641 0.000004218 27 1 0.000013631 -0.000015674 -0.000004620 28 1 -0.000022064 -0.000003198 0.000006850 29 1 0.000005965 0.000018195 0.000001410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310359 RMS 0.000072895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000212999 RMS 0.000035834 Search for a local minimum. Step number 8 out of a maximum of 157 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= -1.64D-06 DEPred=-1.61D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 1.4270D+00 5.9385D-02 Trust test= 1.02D+00 RLast= 1.98D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00193 0.00256 0.00261 0.00321 0.00458 Eigenvalues --- 0.01882 0.02354 0.02724 0.02768 0.02797 Eigenvalues --- 0.02812 0.02831 0.02845 0.02854 0.02865 Eigenvalues --- 0.03454 0.03577 0.03886 0.04768 0.04985 Eigenvalues --- 0.05347 0.05374 0.05388 0.05452 0.05497 Eigenvalues --- 0.07061 0.07314 0.09591 0.13084 0.15278 Eigenvalues --- 0.15797 0.15985 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16014 0.16086 Eigenvalues --- 0.16284 0.16426 0.16909 0.17325 0.21256 Eigenvalues --- 0.22030 0.22829 0.23546 0.24170 0.24949 Eigenvalues --- 0.25109 0.25991 0.28494 0.28796 0.29192 Eigenvalues --- 0.29973 0.30885 0.31755 0.32045 0.32083 Eigenvalues --- 0.32128 0.32134 0.32140 0.32143 0.32149 Eigenvalues --- 0.32182 0.32282 0.32534 0.33009 0.33239 Eigenvalues --- 0.33296 0.33623 0.36195 0.36775 0.50427 Eigenvalues --- 0.50927 0.55573 0.56504 0.56899 0.63414 Eigenvalues --- 0.98166 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-1.04478387D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33639 -0.21378 -0.07109 -0.02382 -0.02700 RFO-DIIS coefs: -0.00071 Iteration 1 RMS(Cart)= 0.00397170 RMS(Int)= 0.00000394 Iteration 2 RMS(Cart)= 0.00000605 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85584 0.00001 0.00017 0.00002 0.00019 2.85602 R2 2.92262 0.00001 -0.00022 -0.00002 -0.00024 2.92238 R3 2.06964 0.00002 -0.00006 0.00004 -0.00002 2.06962 R4 2.06901 0.00002 0.00001 0.00001 0.00002 2.06904 R5 2.63964 0.00013 -0.00008 0.00027 0.00019 2.63982 R6 2.63572 0.00004 -0.00010 0.00009 -0.00001 2.63571 R7 2.63013 0.00010 -0.00016 0.00025 0.00009 2.63022 R8 2.05056 0.00001 -0.00004 -0.00000 -0.00004 2.05052 R9 2.61994 0.00007 0.00010 0.00012 0.00022 2.62015 R10 2.04782 0.00002 -0.00005 0.00002 -0.00003 2.04779 R11 2.64067 0.00014 -0.00028 0.00039 0.00011 2.64078 R12 2.04486 0.00001 -0.00004 0.00002 -0.00002 2.04484 R13 2.64249 0.00021 -0.00016 0.00051 0.00035 2.64284 R14 2.83376 -0.00018 0.00000 -0.00082 -0.00082 2.83294 R15 2.04702 0.00001 -0.00002 0.00001 -0.00001 2.04701 R16 2.29767 0.00015 -0.00010 0.00028 0.00019 2.29785 R17 2.86537 0.00001 0.00002 0.00011 0.00013 2.86550 R18 2.05570 -0.00001 0.00003 -0.00008 -0.00005 2.05565 R19 2.06557 0.00002 -0.00009 0.00004 -0.00005 2.06552 R20 2.06542 0.00002 -0.00004 0.00006 0.00001 2.06544 R21 2.89416 0.00003 0.00003 0.00006 0.00009 2.89425 R22 2.89552 0.00001 -0.00005 0.00008 0.00003 2.89555 R23 2.07243 0.00002 -0.00007 0.00004 -0.00003 2.07240 R24 2.06292 0.00001 -0.00004 0.00002 -0.00001 2.06290 R25 2.06923 0.00002 -0.00006 0.00004 -0.00002 2.06921 R26 2.06492 0.00001 -0.00004 0.00002 -0.00002 2.06490 R27 2.06564 0.00001 -0.00002 0.00002 0.00000 2.06564 R28 2.06492 0.00002 -0.00005 0.00004 -0.00002 2.06490 R29 2.06847 0.00001 -0.00005 0.00001 -0.00004 2.06843 A1 2.00410 0.00005 0.00005 0.00021 0.00025 2.00436 A2 1.91068 -0.00002 -0.00013 -0.00013 -0.00026 1.91043 A3 1.90078 -0.00002 -0.00004 -0.00013 -0.00017 1.90061 A4 1.89684 -0.00001 -0.00007 0.00007 0.00000 1.89684 A5 1.88963 -0.00001 0.00030 -0.00010 0.00021 1.88984 A6 1.85607 0.00001 -0.00012 0.00007 -0.00005 1.85601 A7 2.10480 0.00001 0.00006 0.00004 0.00011 2.10491 A8 2.11933 -0.00001 -0.00012 0.00000 -0.00012 2.11921 A9 2.05904 -0.00001 0.00006 -0.00004 0.00002 2.05905 A10 2.11362 0.00002 -0.00010 0.00005 -0.00005 2.11358 A11 2.08436 -0.00001 0.00013 -0.00006 0.00007 2.08443 A12 2.08519 -0.00001 -0.00003 0.00001 -0.00002 2.08516 A13 2.09801 0.00000 0.00002 0.00000 0.00002 2.09803 A14 2.09100 0.00001 0.00006 0.00012 0.00018 2.09118 A15 2.09416 -0.00002 -0.00008 -0.00012 -0.00020 2.09396 A16 2.09308 0.00001 0.00000 0.00007 0.00007 2.09316 A17 2.11925 0.00002 -0.00034 0.00017 -0.00016 2.11909 A18 2.07084 -0.00003 0.00034 -0.00024 0.00009 2.07093 A19 2.07965 -0.00003 0.00001 -0.00018 -0.00017 2.07948 A20 2.06756 0.00004 -0.00001 0.00025 0.00024 2.06780 A21 2.13597 -0.00000 -0.00000 -0.00007 -0.00007 2.13590 A22 2.12294 0.00001 0.00000 0.00010 0.00011 2.12305 A23 2.06780 0.00001 -0.00015 0.00016 0.00001 2.06781 A24 2.09243 -0.00003 0.00015 -0.00027 -0.00012 2.09232 A25 2.10562 0.00001 -0.00001 0.00006 0.00005 2.10567 A26 2.07791 0.00006 -0.00020 0.00037 0.00017 2.07808 A27 2.09966 -0.00008 0.00021 -0.00044 -0.00022 2.09943 A28 1.89680 -0.00003 0.00005 -0.00033 -0.00028 1.89652 A29 1.93618 0.00000 0.00022 0.00002 0.00025 1.93643 A30 1.93721 -0.00002 -0.00003 -0.00011 -0.00014 1.93707 A31 1.90910 0.00003 -0.00011 0.00033 0.00022 1.90931 A32 1.90947 0.00003 -0.00031 0.00026 -0.00005 1.90943 A33 1.87484 -0.00000 0.00016 -0.00016 0.00001 1.87485 A34 1.95776 0.00001 -0.00026 0.00017 -0.00009 1.95767 A35 1.92369 -0.00001 0.00010 0.00004 0.00014 1.92382 A36 1.87483 0.00000 0.00017 -0.00004 0.00013 1.87496 A37 1.93693 0.00000 0.00005 0.00006 0.00010 1.93703 A38 1.88339 -0.00001 0.00005 -0.00015 -0.00010 1.88329 A39 1.88423 -0.00000 -0.00009 -0.00010 -0.00019 1.88404 A40 1.95176 -0.00001 0.00004 -0.00006 -0.00002 1.95174 A41 1.93404 0.00000 -0.00005 -0.00001 -0.00006 1.93398 A42 1.93414 0.00000 0.00007 -0.00000 0.00007 1.93421 A43 1.88324 0.00000 -0.00007 -0.00001 -0.00008 1.88315 A44 1.88071 0.00001 -0.00003 0.00015 0.00012 1.88084 A45 1.87714 -0.00000 0.00003 -0.00005 -0.00003 1.87712 A46 1.94603 -0.00000 0.00004 0.00001 0.00005 1.94608 A47 1.93933 -0.00001 0.00002 -0.00005 -0.00003 1.93931 A48 1.93612 -0.00001 0.00003 -0.00007 -0.00003 1.93609 A49 1.88226 0.00001 -0.00007 0.00010 0.00003 1.88230 A50 1.87982 0.00000 -0.00003 -0.00000 -0.00003 1.87978 A51 1.87743 0.00001 0.00000 0.00001 0.00002 1.87745 D1 1.30660 -0.00001 -0.00475 0.00016 -0.00460 1.30201 D2 -1.82804 -0.00001 -0.00513 0.00009 -0.00504 -1.83307 D3 -2.83782 -0.00000 -0.00491 0.00030 -0.00461 -2.84243 D4 0.31072 -0.00000 -0.00529 0.00024 -0.00505 0.30567 D5 -0.81518 -0.00001 -0.00514 0.00023 -0.00491 -0.82009 D6 2.33336 -0.00002 -0.00552 0.00017 -0.00535 2.32802 D7 1.10940 0.00000 -0.00003 0.00005 0.00002 1.10942 D8 -3.00610 0.00001 -0.00008 0.00027 0.00019 -3.00592 D9 -0.95739 0.00000 -0.00005 0.00015 0.00011 -0.95728 D10 -1.03680 0.00000 0.00016 0.00001 0.00017 -1.03662 D11 1.13088 0.00001 0.00011 0.00024 0.00034 1.13122 D12 -3.10359 -0.00000 0.00014 0.00012 0.00026 -3.10333 D13 -3.04594 0.00000 0.00018 -0.00005 0.00012 -3.04581 D14 -0.87826 0.00001 0.00012 0.00017 0.00030 -0.87796 D15 1.17046 -0.00000 0.00016 0.00005 0.00021 1.17067 D16 -3.12812 -0.00001 -0.00042 -0.00015 -0.00057 -3.12870 D17 0.01999 -0.00000 -0.00047 -0.00014 -0.00062 0.01937 D18 0.00675 -0.00000 -0.00006 -0.00009 -0.00015 0.00660 D19 -3.12832 -0.00000 -0.00011 -0.00008 -0.00019 -3.12852 D20 3.12909 0.00001 0.00036 0.00017 0.00053 3.12962 D21 -0.01613 0.00000 0.00073 0.00000 0.00073 -0.01540 D22 -0.00573 0.00000 -0.00001 0.00011 0.00010 -0.00562 D23 3.13224 0.00000 0.00036 -0.00006 0.00030 3.13254 D24 -0.00283 0.00000 0.00006 0.00004 0.00010 -0.00273 D25 -3.13852 0.00000 -0.00002 0.00013 0.00012 -3.13840 D26 3.13224 0.00000 0.00011 0.00003 0.00014 3.13238 D27 -0.00344 0.00000 0.00004 0.00013 0.00016 -0.00328 D28 -0.00233 -0.00000 0.00001 -0.00001 0.00001 -0.00233 D29 -3.13819 0.00000 -0.00015 0.00009 -0.00006 -3.13825 D30 3.13334 -0.00000 0.00009 -0.00010 -0.00001 3.13333 D31 -0.00251 -0.00000 -0.00008 -0.00000 -0.00008 -0.00259 D32 0.00334 0.00000 -0.00008 0.00003 -0.00005 0.00329 D33 -3.13587 -0.00000 -0.00031 -0.00005 -0.00036 -3.13622 D34 3.13935 -0.00000 0.00008 -0.00007 0.00001 3.13936 D35 0.00015 -0.00000 -0.00015 -0.00014 -0.00029 -0.00015 D36 0.00076 -0.00000 0.00008 -0.00008 -0.00000 0.00076 D37 -3.13715 -0.00000 -0.00030 0.00009 -0.00020 -3.13735 D38 3.13987 0.00000 0.00032 -0.00000 0.00032 3.14019 D39 0.00196 0.00000 -0.00006 0.00017 0.00012 0.00207 D40 -0.00202 -0.00002 -0.00064 -0.00088 -0.00152 -0.00354 D41 3.13950 -0.00002 -0.00075 -0.00073 -0.00148 3.13802 D42 -3.14115 -0.00003 -0.00088 -0.00096 -0.00184 3.14020 D43 0.00037 -0.00002 -0.00098 -0.00081 -0.00179 -0.00142 D44 3.13927 -0.00000 0.00092 0.00073 0.00165 3.14092 D45 -1.04439 0.00001 0.00095 0.00094 0.00189 -1.04250 D46 1.03866 -0.00000 0.00129 0.00068 0.00197 1.04063 D47 -0.00240 0.00000 0.00082 0.00088 0.00169 -0.00070 D48 2.09712 0.00002 0.00085 0.00109 0.00194 2.09906 D49 -2.10301 -0.00000 0.00118 0.00083 0.00201 -2.10100 D50 -1.01445 0.00000 -0.00053 0.00049 -0.00004 -1.01450 D51 1.08744 -0.00000 -0.00063 0.00042 -0.00020 1.08724 D52 -3.11321 -0.00001 -0.00058 0.00035 -0.00023 -3.11344 D53 3.10844 0.00000 -0.00051 0.00027 -0.00023 3.10821 D54 -1.07285 -0.00000 -0.00060 0.00021 -0.00039 -1.07325 D55 1.00968 -0.00001 -0.00055 0.00013 -0.00042 1.00926 D56 1.04727 0.00001 -0.00045 0.00045 0.00000 1.04727 D57 -3.13402 0.00001 -0.00055 0.00039 -0.00016 -3.13418 D58 -1.05149 0.00000 -0.00049 0.00031 -0.00018 -1.05167 D59 1.00776 -0.00001 -0.00040 -0.00000 -0.00041 1.00735 D60 3.10817 -0.00000 -0.00045 0.00010 -0.00035 3.10781 D61 -1.08736 -0.00001 -0.00041 0.00004 -0.00037 -1.08773 D62 -3.09578 0.00001 -0.00063 0.00028 -0.00035 -3.09613 D63 -0.99538 0.00001 -0.00068 0.00039 -0.00029 -0.99567 D64 1.09228 0.00001 -0.00064 0.00033 -0.00031 1.09197 D65 -1.03513 -0.00000 -0.00060 0.00008 -0.00053 -1.03565 D66 1.06528 0.00000 -0.00065 0.00018 -0.00047 1.06481 D67 -3.13025 -0.00000 -0.00061 0.00012 -0.00049 -3.13074 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.015466 0.001800 NO RMS Displacement 0.003971 0.001200 NO Predicted change in Energy=-5.171602D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106137 -0.072633 -0.040691 2 6 0 -0.069148 -0.056878 1.470116 3 6 0 1.149291 -0.098249 2.152114 4 6 0 1.194837 -0.099589 3.543220 5 6 0 0.020878 -0.056239 4.279694 6 6 0 -1.212209 -0.008231 3.623924 7 6 0 -1.240536 -0.008751 2.225680 8 1 0 -2.189604 0.032167 1.705116 9 6 0 -2.460649 0.044872 4.452153 10 8 0 -2.399375 0.042338 5.666577 11 6 0 -3.805708 0.102036 3.754376 12 1 0 -4.588330 0.134642 4.509198 13 1 0 -3.878359 0.987510 3.117694 14 1 0 -3.953074 -0.772907 3.116123 15 1 0 0.033635 -0.053356 5.361698 16 1 0 2.151719 -0.129078 4.050953 17 1 0 2.075639 -0.123747 1.587628 18 6 0 0.195694 -1.446321 -0.683656 19 6 0 -0.854144 -2.499325 -0.316601 20 1 0 -0.931109 -2.636357 0.763666 21 1 0 -1.842000 -2.210514 -0.690380 22 1 0 -0.604642 -3.467051 -0.758471 23 6 0 0.321322 -1.303470 -2.204063 24 1 0 1.100762 -0.587018 -2.476126 25 1 0 0.568484 -2.260336 -2.670231 26 1 0 -0.618894 -0.955130 -2.643072 27 1 0 1.163504 -1.785353 -0.294975 28 1 0 -1.088474 0.267668 -0.385171 29 1 0 0.621558 0.651774 -0.420784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511342 0.000000 3 C 2.526886 1.396935 0.000000 4 C 3.812831 2.428424 1.391852 0.000000 5 C 4.322283 2.811021 2.408668 1.386526 0.000000 6 C 3.828440 2.438821 2.784064 2.410131 1.397442 7 C 2.535228 1.394756 2.392634 2.770416 2.410891 8 H 2.720232 2.135296 3.371207 3.853625 3.394481 9 C 5.073774 3.823896 4.282795 3.769563 2.489567 10 O 6.151834 4.801051 4.996424 4.176978 2.791198 11 C 5.302817 4.382349 5.211466 5.009061 3.865718 12 H 6.390188 5.449376 6.207284 5.867963 4.618864 13 H 5.032789 4.279644 5.233401 5.205783 4.200441 14 H 5.025414 4.278659 5.236278 5.209295 4.202357 15 H 5.404231 3.892941 3.398255 2.158099 1.082083 16 H 4.673613 3.405610 2.147418 1.083645 2.144320 17 H 2.722900 2.149044 1.085087 2.144933 3.387303 18 C 1.546455 2.576709 3.281500 4.547357 5.157300 19 C 2.554304 3.126360 3.984153 4.985507 5.278282 20 H 2.810738 2.809940 3.563404 4.322125 4.463827 21 H 2.829461 3.528299 4.635651 5.621543 5.728250 22 H 3.505108 4.108848 4.785040 5.751736 6.116209 23 C 2.525442 3.899493 4.595037 5.936633 6.609460 24 H 2.766322 4.150007 4.654230 6.039782 6.862141 25 H 3.486493 4.733316 5.316669 6.608186 7.311592 26 H 2.795372 4.245867 5.182135 6.503213 7.010136 27 H 2.147104 2.760906 2.972333 4.192197 5.022253 28 H 1.095197 2.141599 3.402838 4.558579 4.805887 29 H 1.094887 2.134190 2.731454 4.075110 4.791304 6 7 8 9 10 6 C 0.000000 7 C 1.398531 0.000000 8 H 2.153777 1.083232 0.000000 9 C 1.499128 2.539436 2.760406 0.000000 10 O 2.363123 3.631155 3.967024 1.215971 0.000000 11 C 2.599118 2.988192 2.610774 1.516359 2.374416 12 H 3.493181 4.054964 3.691512 2.130337 2.477815 13 H 2.890696 2.957420 2.399990 2.163157 3.094761 14 H 2.890490 2.955450 2.397689 2.163578 3.095710 15 H 2.138696 3.385278 4.280268 2.656760 2.453904 16 H 3.393076 3.854023 4.937209 4.633051 4.832399 17 H 3.869082 3.378957 4.269708 5.367667 6.057323 18 C 4.754529 3.548747 3.685350 5.971294 7.019683 19 C 4.675628 3.579868 3.504175 5.638689 6.681782 20 H 3.894502 3.022838 3.096960 4.809722 5.776656 21 H 4.884660 3.703097 3.299826 5.649349 6.767341 22 H 5.615866 4.611871 4.563539 6.552020 7.537779 23 C 6.163992 4.872198 4.834289 7.339114 8.435660 24 H 6.549461 5.284226 5.356555 7.815624 8.885418 25 H 6.918037 5.684376 5.657409 8.075766 9.144007 26 H 6.365837 4.998681 4.727433 7.398262 8.556595 27 H 4.915276 3.910169 4.306631 6.246554 7.181550 28 H 4.020483 2.629843 2.374290 5.033112 6.196200 29 H 4.489763 3.302644 3.578547 5.797745 6.823006 11 12 13 14 15 11 C 0.000000 12 H 1.087803 0.000000 13 H 1.093026 1.779810 0.000000 14 H 1.092982 1.779846 1.762002 0.000000 15 H 4.165115 4.703685 4.628461 4.631869 0.000000 16 H 5.969280 6.760753 6.203191 6.209422 2.492000 17 H 6.271844 7.280852 6.247087 6.253246 4.291660 18 C 6.172905 7.235472 6.080436 5.666047 6.205878 19 C 5.661419 6.646071 5.753110 4.936343 6.246119 20 H 4.970560 5.923065 5.230692 4.258964 5.361392 21 H 5.381439 6.330694 5.373597 4.583973 6.693204 22 H 6.584147 7.522651 6.751665 5.786440 7.036844 23 C 7.383144 8.440421 7.155907 6.845168 7.673740 24 H 7.960364 9.037770 7.652555 7.539831 7.928117 25 H 8.123419 9.158211 7.988929 7.492584 8.346779 26 H 7.225006 8.252210 6.898144 6.657198 8.081790 27 H 6.682256 7.736281 6.689952 6.232175 6.022820 28 H 4.954457 6.018433 4.535604 4.641960 5.864187 29 H 6.110226 7.191319 5.734353 5.955391 5.854909 16 17 18 19 20 16 H 0.000000 17 H 2.464506 0.000000 18 C 5.289394 3.231428 0.000000 19 C 5.807652 4.225292 1.531570 0.000000 20 H 5.157183 4.004080 2.186461 1.091640 0.000000 21 H 6.539297 4.989170 2.176289 1.094980 1.767856 22 H 6.470714 4.885260 2.174737 1.092700 1.764520 23 C 6.622294 4.341232 1.532261 2.524737 3.486056 24 H 6.626989 4.204652 2.184147 3.484555 4.338726 25 H 7.226563 4.996588 2.179007 2.760536 3.765876 26 H 7.291682 5.084341 2.178102 2.802203 3.811806 27 H 4.754672 2.671538 1.096664 2.140357 2.496464 28 H 5.507763 3.749234 2.162392 2.777744 3.126972 29 H 4.790361 2.597981 2.156957 3.481088 3.824331 21 22 23 24 25 21 H 0.000000 22 H 1.764816 0.000000 23 C 2.791760 2.761924 0.000000 24 H 3.805848 3.762091 1.093091 0.000000 25 H 3.119732 2.547001 1.092701 1.766632 0.000000 26 H 2.623925 3.140329 1.094566 1.766520 1.764700 27 H 3.061072 2.483803 2.141518 2.489451 2.494294 28 H 2.608130 3.784385 2.786461 3.145684 3.789170 29 H 3.786092 4.310721 2.663307 2.447176 3.680111 26 27 28 29 26 H 0.000000 27 H 3.062641 0.000000 28 H 2.610336 3.048678 0.000000 29 H 3.009888 2.499824 1.753002 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 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 1.997521 0.012782 -0.887229 2 6 0 0.638783 0.538131 -0.484744 3 6 0 0.467823 1.882669 -0.146486 4 6 0 -0.775572 2.374188 0.240334 5 6 0 -1.873925 1.529625 0.293124 6 6 0 -1.733475 0.181161 -0.045639 7 6 0 -0.477013 -0.297010 -0.431058 8 1 0 -0.355460 -1.339277 -0.699933 9 6 0 -2.943875 -0.701166 0.016141 10 8 0 -4.021317 -0.252340 0.357109 11 6 0 -2.807638 -2.165542 -0.353167 12 1 0 -3.779684 -2.642650 -0.249190 13 1 0 -2.456264 -2.278052 -1.382042 14 1 0 -2.085556 -2.667399 0.295944 15 1 0 -2.850061 1.891587 0.588157 16 1 0 -0.885270 3.421642 0.495468 17 1 0 1.317470 2.556058 -0.191914 18 6 0 2.997377 -0.163882 0.279219 19 6 0 2.524896 -1.211463 1.291663 20 1 0 1.549601 -0.958785 1.711939 21 1 0 2.443788 -2.197348 0.822162 22 1 0 3.232468 -1.298091 2.119812 23 6 0 4.387509 -0.512513 -0.262828 24 1 0 4.752588 0.253541 -0.951832 25 1 0 5.113807 -0.607196 0.548049 26 1 0 4.369196 -1.464423 -0.802832 27 1 0 3.069089 0.799087 0.799046 28 1 0 1.880270 -0.949168 -1.397485 29 1 0 2.440083 0.697314 -1.618208 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4739884 0.4153506 0.3511908 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 757.1416329682 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 1.49D-06 NBF= 447 NBsUse= 446 1.00D-06 EigRej= 7.45D-07 NBFU= 446 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146496/Gau-2730799.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000829 -0.000124 0.000095 Ang= 0.10 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -542.315727495 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0045 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 -0.000000137 0.000007830 0.000042894 2 6 -0.000049495 0.000002534 -0.000063858 3 6 0.000025423 -0.000007574 0.000023604 4 6 -0.000037338 0.000004036 0.000022754 5 6 0.000140383 0.000007533 0.000003036 6 6 -0.000085070 0.000007040 0.000091747 7 6 0.000033325 -0.000019879 -0.000109127 8 1 -0.000017291 0.000003996 0.000007304 9 6 0.000034755 0.000007747 -0.000118625 10 8 -0.000031237 -0.000026336 0.000066701 11 6 -0.000051094 0.000031457 0.000086985 12 1 0.000006720 -0.000000225 0.000009421 13 1 0.000015116 0.000010681 -0.000030038 14 1 0.000013648 -0.000019465 -0.000022645 15 1 -0.000035304 0.000000693 0.000019074 16 1 0.000022593 -0.000001114 0.000005667 17 1 0.000013392 0.000000537 -0.000012599 18 6 -0.000000376 -0.000000493 -0.000005467 19 6 0.000008156 -0.000010398 -0.000006155 20 1 0.000003798 0.000010587 0.000016631 21 1 -0.000024114 0.000004338 -0.000012916 22 1 0.000002011 -0.000013685 -0.000009237 23 6 0.000004160 0.000007293 0.000007864 24 1 0.000011432 0.000010148 0.000005438 25 1 -0.000000894 -0.000023498 -0.000005615 26 1 -0.000019030 0.000007027 -0.000005498 27 1 0.000024090 -0.000013782 0.000007084 28 1 -0.000022053 0.000003864 -0.000002005 29 1 0.000014433 0.000009104 -0.000012419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140383 RMS 0.000034465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101927 RMS 0.000018344 Search for a local minimum. Step number 9 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -4.97D-07 DEPred=-5.17D-07 R= 9.61D-01 Trust test= 9.61D-01 RLast= 1.36D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00183 0.00256 0.00263 0.00323 0.00456 Eigenvalues --- 0.01870 0.02161 0.02730 0.02767 0.02797 Eigenvalues --- 0.02825 0.02832 0.02846 0.02855 0.02867 Eigenvalues --- 0.03469 0.03579 0.03890 0.04775 0.05007 Eigenvalues --- 0.05348 0.05370 0.05390 0.05452 0.05499 Eigenvalues --- 0.07056 0.07298 0.09664 0.13074 0.15144 Eigenvalues --- 0.15794 0.15986 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16008 0.16043 0.16071 Eigenvalues --- 0.16294 0.16439 0.16938 0.17417 0.20861 Eigenvalues --- 0.22007 0.22859 0.23509 0.24068 0.24985 Eigenvalues --- 0.25053 0.25901 0.28504 0.28829 0.29211 Eigenvalues --- 0.30005 0.31014 0.31751 0.32045 0.32080 Eigenvalues --- 0.32123 0.32132 0.32140 0.32143 0.32154 Eigenvalues --- 0.32179 0.32312 0.32608 0.33006 0.33239 Eigenvalues --- 0.33296 0.33626 0.35565 0.40101 0.50433 Eigenvalues --- 0.51540 0.55527 0.55687 0.56705 0.58177 Eigenvalues --- 0.97138 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-2.91965382D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.34404 -1.67917 0.17423 0.09757 0.05724 RFO-DIIS coefs: 0.02011 -0.01403 Iteration 1 RMS(Cart)= 0.00213179 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85602 -0.00002 0.00002 -0.00008 -0.00005 2.85597 R2 2.92238 0.00003 0.00002 -0.00001 0.00000 2.92238 R3 2.06962 0.00002 0.00010 -0.00004 0.00006 2.06968 R4 2.06904 0.00002 0.00010 -0.00002 0.00008 2.06912 R5 2.63982 0.00006 0.00032 -0.00015 0.00017 2.63999 R6 2.63571 -0.00000 0.00007 -0.00012 -0.00005 2.63566 R7 2.63022 0.00003 0.00024 -0.00020 0.00004 2.63026 R8 2.05052 0.00002 0.00004 0.00000 0.00005 2.05056 R9 2.62015 -0.00001 0.00016 -0.00017 -0.00001 2.62015 R10 2.04779 0.00002 0.00009 -0.00003 0.00006 2.04785 R11 2.64078 0.00008 0.00037 -0.00019 0.00018 2.64097 R12 2.04484 0.00002 0.00008 -0.00003 0.00005 2.04489 R13 2.64284 0.00010 0.00056 -0.00025 0.00031 2.64315 R14 2.83294 0.00001 -0.00050 0.00032 -0.00018 2.83276 R15 2.04701 0.00001 0.00005 -0.00002 0.00004 2.04705 R16 2.29785 0.00007 0.00021 -0.00008 0.00013 2.29799 R17 2.86550 -0.00001 0.00004 -0.00002 0.00002 2.86552 R18 2.05565 0.00000 -0.00003 0.00000 -0.00003 2.05562 R19 2.06552 0.00002 0.00010 -0.00004 0.00007 2.06558 R20 2.06544 0.00003 0.00013 -0.00002 0.00011 2.06555 R21 2.89425 0.00001 0.00012 -0.00007 0.00005 2.89430 R22 2.89555 -0.00000 0.00007 -0.00008 -0.00002 2.89554 R23 2.07240 0.00003 0.00010 -0.00001 0.00009 2.07248 R24 2.06290 0.00001 0.00008 -0.00003 0.00005 2.06295 R25 2.06921 0.00003 0.00011 -0.00002 0.00009 2.06930 R26 2.06490 0.00002 0.00008 -0.00004 0.00004 2.06494 R27 2.06564 0.00001 0.00008 -0.00004 0.00003 2.06568 R28 2.06490 0.00002 0.00011 -0.00005 0.00006 2.06497 R29 2.06843 0.00002 0.00007 -0.00000 0.00007 2.06850 A1 2.00436 0.00000 0.00021 -0.00017 0.00003 2.00439 A2 1.91043 -0.00000 -0.00021 0.00011 -0.00010 1.91033 A3 1.90061 0.00000 -0.00012 0.00017 0.00005 1.90066 A4 1.89684 0.00000 0.00005 -0.00007 -0.00001 1.89683 A5 1.88984 -0.00001 -0.00000 0.00002 0.00001 1.88985 A6 1.85601 0.00000 0.00006 -0.00005 0.00001 1.85602 A7 2.10491 0.00000 0.00009 -0.00005 0.00004 2.10495 A8 2.11921 0.00001 -0.00003 0.00004 0.00002 2.11922 A9 2.05905 -0.00001 -0.00006 0.00001 -0.00005 2.05900 A10 2.11358 0.00002 0.00007 -0.00001 0.00006 2.11364 A11 2.08443 -0.00001 -0.00006 0.00001 -0.00004 2.08438 A12 2.08516 -0.00000 -0.00001 -0.00000 -0.00002 2.08515 A13 2.09803 0.00001 -0.00000 0.00002 0.00001 2.09804 A14 2.09118 -0.00001 0.00013 -0.00016 -0.00003 2.09115 A15 2.09396 0.00000 -0.00012 0.00014 0.00002 2.09398 A16 2.09316 0.00000 0.00005 -0.00004 0.00002 2.09317 A17 2.11909 0.00004 0.00023 0.00004 0.00028 2.11936 A18 2.07093 -0.00004 -0.00029 -0.00000 -0.00029 2.07064 A19 2.07948 -0.00002 -0.00015 0.00007 -0.00008 2.07940 A20 2.06780 0.00001 0.00019 -0.00010 0.00009 2.06789 A21 2.13590 0.00001 -0.00003 0.00003 -0.00000 2.13590 A22 2.12305 0.00000 0.00009 -0.00005 0.00005 2.12310 A23 2.06781 0.00001 0.00016 -0.00004 0.00012 2.06794 A24 2.09232 -0.00002 -0.00025 0.00008 -0.00017 2.09215 A25 2.10567 0.00001 0.00008 -0.00004 0.00004 2.10571 A26 2.07808 0.00005 0.00040 -0.00014 0.00026 2.07834 A27 2.09943 -0.00006 -0.00049 0.00018 -0.00031 2.09913 A28 1.89652 -0.00001 -0.00021 0.00015 -0.00006 1.89647 A29 1.93643 -0.00001 -0.00003 0.00008 0.00006 1.93649 A30 1.93707 -0.00002 -0.00030 0.00003 -0.00028 1.93679 A31 1.90931 0.00002 0.00044 -0.00011 0.00033 1.90964 A32 1.90943 0.00002 0.00029 -0.00017 0.00012 1.90955 A33 1.87485 -0.00000 -0.00016 0.00001 -0.00016 1.87469 A34 1.95767 0.00001 0.00006 -0.00017 -0.00011 1.95756 A35 1.92382 -0.00000 0.00008 -0.00010 -0.00002 1.92381 A36 1.87496 0.00000 0.00009 0.00005 0.00014 1.87510 A37 1.93703 -0.00000 0.00007 -0.00007 -0.00000 1.93703 A38 1.88329 -0.00000 -0.00016 0.00017 0.00001 1.88330 A39 1.88404 0.00000 -0.00016 0.00014 -0.00001 1.88403 A40 1.95174 -0.00002 -0.00016 -0.00000 -0.00017 1.95157 A41 1.93398 0.00000 -0.00005 0.00006 0.00002 1.93400 A42 1.93421 0.00000 0.00008 -0.00004 0.00004 1.93425 A43 1.88315 0.00001 -0.00002 0.00003 0.00001 1.88316 A44 1.88084 0.00001 0.00021 -0.00010 0.00011 1.88095 A45 1.87712 -0.00000 -0.00005 0.00004 -0.00001 1.87711 A46 1.94608 -0.00001 -0.00002 -0.00006 -0.00008 1.94600 A47 1.93931 -0.00000 -0.00005 0.00001 -0.00005 1.93926 A48 1.93609 -0.00000 -0.00008 0.00008 -0.00001 1.93608 A49 1.88230 0.00001 0.00014 -0.00005 0.00009 1.88239 A50 1.87978 0.00001 0.00001 0.00003 0.00004 1.87982 A51 1.87745 0.00000 0.00002 -0.00001 0.00001 1.87746 D1 1.30201 -0.00000 -0.00244 0.00017 -0.00227 1.29973 D2 -1.83307 -0.00000 -0.00264 0.00019 -0.00245 -1.83552 D3 -2.84243 -0.00000 -0.00238 0.00004 -0.00234 -2.84478 D4 0.30567 -0.00000 -0.00259 0.00007 -0.00252 0.30315 D5 -0.82009 0.00000 -0.00249 0.00014 -0.00236 -0.82245 D6 2.32802 0.00000 -0.00270 0.00016 -0.00253 2.32548 D7 1.10942 0.00000 0.00062 0.00013 0.00075 1.11017 D8 -3.00592 0.00000 0.00082 -0.00016 0.00066 -3.00526 D9 -0.95728 0.00000 0.00073 -0.00001 0.00072 -0.95656 D10 -1.03662 0.00000 0.00070 0.00016 0.00087 -1.03576 D11 1.13122 0.00000 0.00090 -0.00013 0.00077 1.13200 D12 -3.10333 0.00000 0.00081 0.00002 0.00083 -3.10249 D13 -3.04581 0.00000 0.00061 0.00025 0.00086 -3.04496 D14 -0.87796 0.00000 0.00080 -0.00004 0.00076 -0.87720 D15 1.17067 0.00000 0.00071 0.00011 0.00082 1.17149 D16 -3.12870 -0.00000 -0.00033 0.00014 -0.00020 -3.12889 D17 0.01937 0.00000 -0.00028 0.00013 -0.00015 0.01922 D18 0.00660 0.00000 -0.00014 0.00011 -0.00003 0.00658 D19 -3.12852 0.00000 -0.00008 0.00011 0.00002 -3.12849 D20 3.12962 -0.00000 0.00033 -0.00020 0.00013 3.12975 D21 -0.01540 -0.00000 0.00025 -0.00004 0.00021 -0.01519 D22 -0.00562 -0.00000 0.00013 -0.00017 -0.00004 -0.00567 D23 3.13254 -0.00000 0.00005 -0.00002 0.00004 3.13257 D24 -0.00273 0.00000 0.00009 0.00001 0.00010 -0.00264 D25 -3.13840 0.00000 0.00015 -0.00010 0.00005 -3.13835 D26 3.13238 -0.00000 0.00004 0.00001 0.00005 3.13243 D27 -0.00328 -0.00000 0.00010 -0.00010 -0.00000 -0.00328 D28 -0.00233 -0.00000 -0.00003 -0.00007 -0.00010 -0.00243 D29 -3.13825 -0.00000 0.00004 -0.00013 -0.00009 -3.13833 D30 3.13333 -0.00000 -0.00009 0.00004 -0.00005 3.13327 D31 -0.00259 0.00000 -0.00002 -0.00002 -0.00004 -0.00263 D32 0.00329 0.00000 0.00003 0.00001 0.00004 0.00332 D33 -3.13622 0.00000 -0.00011 0.00004 -0.00006 -3.13629 D34 3.13936 0.00000 -0.00005 0.00007 0.00002 3.13939 D35 -0.00015 0.00000 -0.00018 0.00010 -0.00008 -0.00022 D36 0.00076 -0.00000 -0.00008 0.00011 0.00004 0.00080 D37 -3.13735 0.00000 0.00000 -0.00005 -0.00005 -3.13740 D38 3.14019 -0.00000 0.00006 0.00008 0.00014 3.14033 D39 0.00207 0.00000 0.00014 -0.00008 0.00006 0.00213 D40 -0.00354 -0.00002 -0.00142 -0.00051 -0.00193 -0.00547 D41 3.13802 -0.00002 -0.00135 -0.00047 -0.00182 3.13620 D42 3.14020 -0.00002 -0.00156 -0.00047 -0.00203 3.13817 D43 -0.00142 -0.00002 -0.00149 -0.00043 -0.00192 -0.00334 D44 3.14092 -0.00000 0.00140 0.00018 0.00159 -3.14068 D45 -1.04250 0.00001 0.00179 0.00020 0.00199 -1.04051 D46 1.04063 -0.00001 0.00137 0.00028 0.00165 1.04227 D47 -0.00070 0.00000 0.00148 0.00022 0.00170 0.00100 D48 2.09906 0.00002 0.00187 0.00023 0.00210 2.10116 D49 -2.10100 -0.00000 0.00144 0.00031 0.00176 -2.09924 D50 -1.01450 -0.00000 0.00097 -0.00019 0.00078 -1.01371 D51 1.08724 -0.00000 0.00080 -0.00011 0.00070 1.08794 D52 -3.11344 -0.00000 0.00076 -0.00003 0.00072 -3.11272 D53 3.10821 0.00000 0.00077 0.00012 0.00088 3.10909 D54 -1.07325 0.00000 0.00060 0.00020 0.00080 -1.07245 D55 1.00926 0.00000 0.00055 0.00027 0.00083 1.01008 D56 1.04727 0.00000 0.00101 -0.00012 0.00090 1.04817 D57 -3.13418 0.00000 0.00084 -0.00004 0.00081 -3.13337 D58 -1.05167 0.00000 0.00080 0.00004 0.00084 -1.05084 D59 1.00735 0.00000 0.00035 0.00033 0.00067 1.00803 D60 3.10781 0.00000 0.00047 0.00023 0.00070 3.10852 D61 -1.08773 0.00000 0.00040 0.00028 0.00068 -1.08705 D62 -3.09613 0.00000 0.00053 -0.00001 0.00052 -3.09561 D63 -0.99567 0.00000 0.00066 -0.00010 0.00055 -0.99512 D64 1.09197 0.00000 0.00059 -0.00006 0.00053 1.09250 D65 -1.03565 -0.00000 0.00028 0.00024 0.00052 -1.03513 D66 1.06481 0.00000 0.00041 0.00014 0.00055 1.06536 D67 -3.13074 -0.00000 0.00034 0.00019 0.00053 -3.13021 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.008360 0.001800 NO RMS Displacement 0.002132 0.001200 NO Predicted change in Energy=-1.030233D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107888 -0.073236 -0.040804 2 6 0 -0.070388 -0.057580 1.469963 3 6 0 1.148322 -0.099299 2.151640 4 6 0 1.194372 -0.100497 3.542750 5 6 0 0.020705 -0.056773 4.279661 6 6 0 -1.212708 -0.008400 3.624323 7 6 0 -1.241468 -0.008991 2.225925 8 1 0 -2.190790 0.032165 1.705804 9 6 0 -2.460804 0.045018 4.452874 10 8 0 -2.399303 0.040417 5.667351 11 6 0 -3.806143 0.104984 3.755852 12 1 0 -4.588223 0.139047 4.511149 13 1 0 -3.877277 0.990493 3.118989 14 1 0 -3.955384 -0.769748 3.117647 15 1 0 0.033570 -0.053845 5.361690 16 1 0 2.151473 -0.130217 4.050125 17 1 0 2.074487 -0.125138 1.586823 18 6 0 0.196482 -1.446217 -0.684086 19 6 0 -0.851765 -2.501027 -0.317563 20 1 0 -0.929231 -2.637755 0.762732 21 1 0 -1.839904 -2.214077 -0.692160 22 1 0 -0.600218 -3.468453 -0.758978 23 6 0 0.322187 -1.302702 -2.204414 24 1 0 1.100923 -0.585289 -2.476033 25 1 0 0.570429 -2.259194 -2.670850 26 1 0 -0.618369 -0.955207 -2.643451 27 1 0 1.164800 -1.783837 -0.295307 28 1 0 -1.091117 0.265075 -0.384798 29 1 0 0.618159 0.652758 -0.421144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511313 0.000000 3 C 2.526965 1.397025 0.000000 4 C 3.812937 2.428561 1.391873 0.000000 5 C 4.322409 2.811174 2.408693 1.386522 0.000000 6 C 3.828575 2.438972 2.784156 2.410222 1.397539 7 C 2.535191 1.394729 2.392649 2.770509 2.411057 8 H 2.720337 2.135365 3.371309 3.853739 3.394608 9 C 5.073789 3.823921 4.282791 3.769590 2.489629 10 O 6.151954 4.801200 4.996538 4.177115 2.791339 11 C 5.303155 4.382646 5.211713 5.009270 3.865916 12 H 6.390520 5.449616 6.207418 5.868014 4.618891 13 H 5.032306 4.279036 5.232596 5.204946 4.199785 14 H 5.026347 4.279631 5.237412 5.210432 4.203319 15 H 5.404380 3.893117 3.398406 2.158282 1.082110 16 H 4.673720 3.405756 2.147443 1.083675 2.144353 17 H 2.722981 2.149119 1.085112 2.144962 3.387340 18 C 1.546457 2.576715 3.280476 4.546745 5.157541 19 C 2.554235 3.126697 3.983166 4.985102 5.279209 20 H 2.810166 2.809821 3.562170 4.321560 4.464598 21 H 2.829725 3.529369 4.635621 5.622146 5.730168 22 H 3.505090 4.108887 4.783334 5.750526 6.116615 23 C 2.525422 3.899422 4.594114 5.935984 6.609573 24 H 2.766543 4.149859 4.653363 6.038999 6.861894 25 H 3.486498 4.733295 5.315592 6.607429 7.311802 26 H 2.795037 4.245726 5.181377 6.502741 7.010354 27 H 2.147245 2.760767 2.970772 4.191085 5.022154 28 H 1.095229 2.141526 3.403142 4.558809 4.805925 29 H 1.094929 2.134235 2.732376 4.075766 4.791445 6 7 8 9 10 6 C 0.000000 7 C 1.398694 0.000000 8 H 2.153836 1.083251 0.000000 9 C 1.499031 2.539488 2.760339 0.000000 10 O 2.363124 3.631313 3.967040 1.216042 0.000000 11 C 2.599243 2.988516 2.611009 1.516368 2.374278 12 H 3.493180 4.055235 3.691757 2.130294 2.477479 13 H 2.890170 2.957029 2.399942 2.163232 3.095352 14 H 2.891132 2.956224 2.397948 2.163433 3.094955 15 H 2.138625 3.385374 4.280266 2.656618 2.453810 16 H 3.393207 3.854147 4.937353 4.633142 4.832607 17 H 3.869198 3.378980 4.269836 5.367687 6.057468 18 C 4.755578 3.549856 3.687310 5.972713 7.020607 19 C 4.677813 3.582100 3.507715 5.641668 6.683786 20 H 3.896482 3.024703 3.099902 4.812498 5.778322 21 H 4.887782 3.706178 3.304384 5.653353 6.770454 22 H 5.617868 4.613971 4.567209 6.555124 7.539667 23 C 6.164844 4.873049 4.835983 7.340359 8.436537 24 H 6.549812 5.284631 5.357647 7.816197 8.885820 25 H 6.919166 5.685490 5.659484 8.077451 9.145114 26 H 6.366685 4.999440 4.728998 7.399516 8.557594 27 H 4.916119 3.911115 4.308399 6.247795 7.182202 28 H 4.020277 2.629371 2.373635 5.032647 6.195993 29 H 4.489433 3.301984 3.577602 5.797017 6.822742 11 12 13 14 15 11 C 0.000000 12 H 1.087788 0.000000 13 H 1.093060 1.780032 0.000000 14 H 1.093039 1.779955 1.761973 0.000000 15 H 4.165013 4.703360 4.627642 4.632494 0.000000 16 H 5.969514 6.760809 6.202324 6.210653 2.492298 17 H 6.272118 7.281016 6.246252 6.254462 4.291859 18 C 6.175782 7.238572 6.082470 5.669989 6.206178 19 C 5.666776 6.651884 5.757979 4.942716 6.247114 20 H 4.975742 5.928700 5.235179 4.265287 5.362275 21 H 5.387853 6.337577 5.380057 4.590857 6.695193 22 H 6.590228 7.529441 6.757214 5.793822 7.037316 23 C 7.385761 8.443314 7.157713 6.848794 7.673909 24 H 7.961920 9.039455 7.653093 7.542514 7.927898 25 H 8.126883 9.162116 7.991545 7.497208 8.347065 26 H 7.227516 8.255024 6.900140 6.660353 8.082064 27 H 6.685044 7.739301 6.691552 6.236419 6.022804 28 H 4.953986 6.017967 4.534914 4.641336 5.864193 29 H 6.109157 7.190119 5.731976 5.955153 5.855100 16 17 18 19 20 16 H 0.000000 17 H 2.464510 0.000000 18 C 5.288345 3.229424 0.000000 19 C 5.806623 4.223090 1.531596 0.000000 20 H 5.156107 4.001837 2.186384 1.091664 0.000000 21 H 6.539329 4.987975 2.176360 1.095026 1.767919 22 H 6.468624 4.882068 2.174805 1.092719 1.764627 23 C 6.621198 4.339435 1.532253 2.524749 3.486025 24 H 6.625819 4.203137 2.184098 3.484543 4.338634 25 H 7.225216 4.994414 2.178991 2.760269 3.765870 26 H 7.290856 5.082883 2.178115 2.802462 3.811782 27 H 4.752974 2.668562 1.096712 2.140419 2.496716 28 H 5.508102 3.749747 2.162407 2.777252 3.125612 29 H 4.791278 2.599605 2.156999 3.481059 3.824063 21 22 23 24 25 21 H 0.000000 22 H 1.764863 0.000000 23 C 2.791443 2.762353 0.000000 24 H 3.805735 3.762285 1.093109 0.000000 25 H 3.118807 2.547150 1.092733 1.766731 0.000000 26 H 2.623821 3.141333 1.094601 1.766588 1.764759 27 H 3.061184 2.483588 2.141537 2.489209 2.494484 28 H 2.607940 3.784206 2.786818 3.146652 3.789288 29 H 3.786062 4.310795 2.662983 2.447119 3.680071 26 27 28 29 26 H 0.000000 27 H 3.062695 0.000000 28 H 2.610381 3.048805 0.000000 29 H 3.008854 2.500330 1.753067 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 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 1.997112 0.010144 -0.887211 2 6 0 0.638725 0.536469 -0.484923 3 6 0 0.468467 1.881384 -0.147441 4 6 0 -0.774681 2.373900 0.238982 5 6 0 -1.873538 1.530032 0.292295 6 6 0 -1.733915 0.181183 -0.045679 7 6 0 -0.477554 -0.297955 -0.430814 8 1 0 -0.356728 -1.340503 -0.699008 9 6 0 -2.944689 -0.700423 0.016691 10 8 0 -4.021540 -0.251303 0.359389 11 6 0 -2.810125 -2.164619 -0.353977 12 1 0 -3.782802 -2.640572 -0.250779 13 1 0 -2.458132 -2.276638 -1.382730 14 1 0 -2.088844 -2.667768 0.295123 15 1 0 -2.849593 1.892497 0.587078 16 1 0 -0.883741 3.421616 0.493442 17 1 0 1.318528 2.554263 -0.193233 18 6 0 2.998054 -0.163378 0.278779 19 6 0 2.526931 -1.209108 1.293806 20 1 0 1.551430 -0.956347 1.713615 21 1 0 2.446696 -2.196214 0.826616 22 1 0 3.234798 -1.293098 2.122000 23 6 0 4.387904 -0.512438 -0.263689 24 1 0 4.752189 0.252680 -0.954181 25 1 0 5.114784 -0.605615 0.546883 26 1 0 4.369498 -1.465248 -0.802173 27 1 0 3.069729 0.800747 0.796565 28 1 0 1.879363 -0.953220 -1.394745 29 1 0 2.439010 0.692707 -1.620493 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4745995 0.4151325 0.3511230 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 757.1029954345 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 1.49D-06 NBF= 447 NBsUse= 446 1.00D-06 EigRej= 7.45D-07 NBFU= 446 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146496/Gau-2730799.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000358 -0.000065 0.000078 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -542.315727696 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0045 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 0.000001724 0.000014715 0.000017460 2 6 -0.000002383 -0.000000256 -0.000002903 3 6 -0.000003341 0.000001337 0.000005889 4 6 -0.000021081 -0.000000807 0.000005885 5 6 0.000019543 0.000012661 -0.000007590 6 6 0.000019773 0.000002021 -0.000026737 7 6 0.000003082 -0.000016310 0.000011747 8 1 -0.000001407 0.000003168 0.000000369 9 6 -0.000022405 -0.000001364 0.000014561 10 8 0.000002235 -0.000015964 -0.000005271 11 6 0.000010111 0.000025071 0.000001633 12 1 -0.000001471 -0.000000985 0.000000003 13 1 0.000000260 -0.000002954 -0.000002896 14 1 -0.000001110 -0.000002312 0.000001434 15 1 -0.000005521 -0.000002302 0.000001786 16 1 0.000003432 -0.000000415 -0.000003152 17 1 -0.000000338 0.000001718 -0.000000416 18 6 -0.000006283 -0.000012205 -0.000007452 19 6 0.000000386 0.000002254 0.000001614 20 1 -0.000001280 -0.000002987 0.000002030 21 1 0.000003880 0.000001452 -0.000000261 22 1 -0.000000799 -0.000002601 0.000001061 23 6 0.000001733 0.000000278 -0.000002721 24 1 0.000001128 -0.000000605 -0.000001568 25 1 -0.000000372 -0.000000738 -0.000003171 26 1 0.000001402 -0.000000641 0.000001513 27 1 -0.000005099 0.000001732 0.000000321 28 1 0.000002397 0.000000807 -0.000003267 29 1 0.000001803 -0.000003768 0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026737 RMS 0.000007891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018537 RMS 0.000004337 Search for a local minimum. Step number 10 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 DE= -2.01D-07 DEPred=-1.03D-07 R= 1.96D+00 Trust test= 1.96D+00 RLast= 9.23D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00175 0.00250 0.00258 0.00326 0.00438 Eigenvalues --- 0.01545 0.01902 0.02720 0.02768 0.02780 Eigenvalues --- 0.02821 0.02836 0.02845 0.02855 0.02867 Eigenvalues --- 0.03486 0.03589 0.03892 0.04783 0.05015 Eigenvalues --- 0.05354 0.05367 0.05391 0.05452 0.05501 Eigenvalues --- 0.06908 0.07282 0.09660 0.13075 0.14795 Eigenvalues --- 0.15851 0.15989 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16005 0.16011 0.16021 0.16095 Eigenvalues --- 0.16295 0.16433 0.16934 0.17420 0.21961 Eigenvalues --- 0.22335 0.22931 0.23443 0.24016 0.24919 Eigenvalues --- 0.25081 0.26000 0.28401 0.28857 0.29171 Eigenvalues --- 0.30027 0.30921 0.31768 0.32046 0.32086 Eigenvalues --- 0.32129 0.32135 0.32141 0.32150 0.32163 Eigenvalues --- 0.32180 0.32324 0.32632 0.33013 0.33244 Eigenvalues --- 0.33299 0.33654 0.35447 0.37840 0.50223 Eigenvalues --- 0.50891 0.54822 0.55707 0.56561 0.61706 Eigenvalues --- 0.97297 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-7.51673659D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.19518 -0.01738 -0.27312 0.09532 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00057406 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85597 -0.00001 -0.00001 -0.00001 -0.00002 2.85595 R2 2.92238 0.00002 0.00000 0.00004 0.00004 2.92242 R3 2.06968 -0.00000 0.00002 -0.00002 0.00001 2.06969 R4 2.06912 -0.00000 0.00003 -0.00002 0.00001 2.06912 R5 2.63999 -0.00000 0.00007 -0.00003 0.00004 2.64003 R6 2.63566 -0.00001 -0.00001 -0.00001 -0.00002 2.63564 R7 2.63026 -0.00001 0.00003 -0.00002 0.00001 2.63026 R8 2.05056 -0.00000 0.00002 -0.00002 0.00000 2.05057 R9 2.62015 -0.00002 0.00001 -0.00003 -0.00002 2.62013 R10 2.04785 0.00000 0.00002 -0.00001 0.00001 2.04786 R11 2.64097 -0.00000 0.00007 -0.00003 0.00004 2.64101 R12 2.04489 0.00000 0.00002 -0.00001 0.00001 2.04490 R13 2.64315 -0.00001 0.00011 -0.00006 0.00006 2.64321 R14 2.83276 0.00002 -0.00007 0.00002 -0.00006 2.83270 R15 2.04705 0.00000 0.00002 -0.00001 0.00001 2.04705 R16 2.29799 -0.00001 0.00005 -0.00001 0.00003 2.29802 R17 2.86552 -0.00001 0.00001 -0.00002 -0.00001 2.86551 R18 2.05562 0.00000 -0.00002 0.00001 -0.00000 2.05562 R19 2.06558 -0.00000 0.00003 -0.00003 -0.00000 2.06558 R20 2.06555 0.00000 0.00004 -0.00002 0.00002 2.06557 R21 2.89430 -0.00000 0.00002 -0.00001 0.00001 2.89431 R22 2.89554 0.00001 0.00001 -0.00000 0.00001 2.89555 R23 2.07248 -0.00000 0.00003 -0.00003 -0.00000 2.07248 R24 2.06295 0.00000 0.00002 -0.00002 0.00001 2.06296 R25 2.06930 -0.00000 0.00003 -0.00003 0.00000 2.06930 R26 2.06494 0.00000 0.00002 -0.00001 0.00001 2.06495 R27 2.06568 0.00000 0.00002 -0.00001 0.00001 2.06568 R28 2.06497 0.00000 0.00003 -0.00001 0.00001 2.06498 R29 2.06850 -0.00000 0.00002 -0.00002 0.00000 2.06850 A1 2.00439 -0.00000 0.00001 0.00000 0.00001 2.00440 A2 1.91033 0.00000 -0.00004 0.00003 -0.00001 1.91032 A3 1.90066 0.00000 0.00002 -0.00001 0.00001 1.90067 A4 1.89683 -0.00000 -0.00001 -0.00002 -0.00003 1.89680 A5 1.88985 0.00000 0.00001 0.00000 0.00001 1.88986 A6 1.85602 -0.00000 0.00001 -0.00001 -0.00000 1.85602 A7 2.10495 -0.00000 0.00002 -0.00001 0.00000 2.10495 A8 2.11922 0.00000 0.00000 0.00001 0.00002 2.11924 A9 2.05900 -0.00000 -0.00002 -0.00000 -0.00002 2.05898 A10 2.11364 0.00000 0.00002 -0.00000 0.00002 2.11366 A11 2.08438 -0.00000 -0.00002 0.00000 -0.00002 2.08437 A12 2.08515 -0.00000 -0.00001 0.00000 -0.00000 2.08514 A13 2.09804 0.00000 0.00000 0.00000 0.00000 2.09805 A14 2.09115 -0.00000 0.00000 -0.00003 -0.00003 2.09112 A15 2.09398 0.00000 -0.00000 0.00003 0.00002 2.09400 A16 2.09317 -0.00000 0.00000 -0.00001 -0.00001 2.09317 A17 2.11936 0.00001 0.00009 0.00000 0.00009 2.11945 A18 2.07064 -0.00000 -0.00009 0.00001 -0.00008 2.07055 A19 2.07940 0.00001 -0.00003 0.00002 -0.00001 2.07939 A20 2.06789 -0.00000 0.00003 -0.00002 0.00002 2.06790 A21 2.13590 -0.00000 -0.00001 -0.00000 -0.00001 2.13589 A22 2.12310 -0.00000 0.00001 -0.00001 0.00001 2.12311 A23 2.06794 0.00000 0.00004 -0.00000 0.00004 2.06797 A24 2.09215 0.00000 -0.00006 0.00001 -0.00005 2.09210 A25 2.10571 -0.00000 0.00001 -0.00000 0.00001 2.10572 A26 2.07834 -0.00000 0.00008 -0.00003 0.00005 2.07840 A27 2.09913 0.00001 -0.00009 0.00003 -0.00006 2.09907 A28 1.89647 0.00000 -0.00003 0.00001 -0.00002 1.89645 A29 1.93649 0.00000 0.00001 0.00005 0.00006 1.93655 A30 1.93679 -0.00000 -0.00008 -0.00001 -0.00009 1.93670 A31 1.90964 0.00000 0.00011 -0.00000 0.00010 1.90974 A32 1.90955 -0.00000 0.00005 -0.00007 -0.00001 1.90953 A33 1.87469 -0.00000 -0.00006 0.00001 -0.00004 1.87465 A34 1.95756 -0.00000 -0.00003 0.00003 -0.00000 1.95756 A35 1.92381 0.00000 0.00002 0.00000 0.00002 1.92383 A36 1.87510 -0.00000 0.00003 -0.00003 0.00000 1.87510 A37 1.93703 0.00000 0.00002 0.00001 0.00003 1.93706 A38 1.88330 -0.00000 -0.00003 -0.00000 -0.00003 1.88327 A39 1.88403 0.00000 -0.00001 -0.00001 -0.00002 1.88401 A40 1.95157 0.00000 -0.00005 0.00004 -0.00001 1.95156 A41 1.93400 -0.00000 -0.00001 -0.00002 -0.00002 1.93398 A42 1.93425 0.00000 0.00002 0.00000 0.00002 1.93427 A43 1.88316 0.00000 0.00000 0.00000 0.00000 1.88317 A44 1.88095 -0.00000 0.00004 -0.00003 0.00001 1.88096 A45 1.87711 0.00000 -0.00000 0.00000 -0.00000 1.87711 A46 1.94600 0.00000 -0.00001 0.00001 0.00000 1.94600 A47 1.93926 0.00000 -0.00001 0.00002 0.00001 1.93927 A48 1.93608 -0.00000 -0.00001 -0.00001 -0.00002 1.93606 A49 1.88239 -0.00000 0.00003 -0.00002 0.00001 1.88240 A50 1.87982 0.00000 0.00001 -0.00000 0.00000 1.87983 A51 1.87746 -0.00000 -0.00000 -0.00001 -0.00001 1.87745 D1 1.29973 0.00000 -0.00067 0.00041 -0.00026 1.29947 D2 -1.83552 0.00000 -0.00071 0.00043 -0.00028 -1.83580 D3 -2.84478 0.00000 -0.00070 0.00041 -0.00029 -2.84507 D4 0.30315 0.00000 -0.00074 0.00043 -0.00031 0.30284 D5 -0.82245 0.00000 -0.00070 0.00041 -0.00029 -0.82273 D6 2.32548 0.00000 -0.00074 0.00043 -0.00031 2.32517 D7 1.11017 -0.00000 0.00003 -0.00002 0.00002 1.11019 D8 -3.00526 0.00000 0.00005 0.00002 0.00006 -3.00519 D9 -0.95656 0.00000 0.00006 -0.00001 0.00005 -0.95651 D10 -1.03576 -0.00000 0.00008 -0.00004 0.00003 -1.03572 D11 1.13200 -0.00000 0.00009 -0.00001 0.00008 1.13208 D12 -3.10249 -0.00000 0.00011 -0.00004 0.00007 -3.10242 D13 -3.04496 -0.00000 0.00007 -0.00002 0.00004 -3.04491 D14 -0.87720 0.00000 0.00008 0.00001 0.00009 -0.87711 D15 1.17149 0.00000 0.00010 -0.00002 0.00008 1.17157 D16 -3.12889 0.00000 -0.00007 0.00009 0.00002 -3.12887 D17 0.01922 0.00000 -0.00005 0.00008 0.00003 0.01925 D18 0.00658 0.00000 -0.00002 0.00006 0.00004 0.00662 D19 -3.12849 0.00000 -0.00000 0.00005 0.00005 -3.12844 D20 3.12975 -0.00000 0.00005 -0.00010 -0.00005 3.12970 D21 -0.01519 -0.00000 0.00006 -0.00006 -0.00001 -0.01520 D22 -0.00567 -0.00000 0.00001 -0.00008 -0.00007 -0.00574 D23 3.13257 -0.00000 0.00001 -0.00004 -0.00002 3.13255 D24 -0.00264 0.00000 0.00003 -0.00001 0.00003 -0.00261 D25 -3.13835 -0.00000 0.00002 -0.00001 0.00001 -3.13834 D26 3.13243 -0.00000 0.00001 0.00000 0.00001 3.13245 D27 -0.00328 -0.00000 0.00001 -0.00001 -0.00000 -0.00328 D28 -0.00243 -0.00000 -0.00003 -0.00003 -0.00006 -0.00249 D29 -3.13833 -0.00000 -0.00002 -0.00005 -0.00007 -3.13840 D30 3.13327 -0.00000 -0.00002 -0.00003 -0.00004 3.13323 D31 -0.00263 -0.00000 -0.00001 -0.00004 -0.00005 -0.00268 D32 0.00332 0.00000 0.00001 0.00002 0.00003 0.00335 D33 -3.13629 0.00000 -0.00002 0.00000 -0.00002 -3.13630 D34 3.13939 0.00000 -0.00000 0.00003 0.00003 3.13942 D35 -0.00022 0.00000 -0.00003 0.00002 -0.00001 -0.00023 D36 0.00080 0.00000 0.00000 0.00004 0.00004 0.00084 D37 -3.13740 0.00000 -0.00001 -0.00000 -0.00001 -3.13740 D38 3.14033 0.00000 0.00003 0.00005 0.00008 3.14041 D39 0.00213 0.00000 0.00002 0.00001 0.00004 0.00217 D40 -0.00547 -0.00001 -0.00051 -0.00056 -0.00106 -0.00654 D41 3.13620 -0.00001 -0.00052 -0.00055 -0.00107 3.13513 D42 3.13817 -0.00001 -0.00053 -0.00058 -0.00111 3.13706 D43 -0.00334 -0.00001 -0.00055 -0.00056 -0.00111 -0.00446 D44 -3.14068 -0.00000 0.00048 0.00031 0.00079 -3.13989 D45 -1.04051 0.00000 0.00060 0.00035 0.00095 -1.03957 D46 1.04227 0.00000 0.00048 0.00039 0.00088 1.04315 D47 0.00100 -0.00000 0.00046 0.00032 0.00079 0.00178 D48 2.10116 0.00000 0.00058 0.00036 0.00094 2.10210 D49 -2.09924 0.00000 0.00047 0.00040 0.00087 -2.09837 D50 -1.01371 0.00000 0.00034 -0.00018 0.00016 -1.01355 D51 1.08794 0.00000 0.00031 -0.00016 0.00014 1.08808 D52 -3.11272 0.00000 0.00031 -0.00017 0.00014 -3.11258 D53 3.10909 -0.00000 0.00032 -0.00021 0.00011 3.10920 D54 -1.07245 -0.00000 0.00029 -0.00019 0.00010 -1.07235 D55 1.01008 -0.00000 0.00029 -0.00020 0.00009 1.01018 D56 1.04817 -0.00000 0.00034 -0.00020 0.00014 1.04831 D57 -3.13337 -0.00000 0.00030 -0.00018 0.00012 -3.13325 D58 -1.05084 -0.00000 0.00031 -0.00018 0.00012 -1.05071 D59 1.00803 -0.00000 0.00024 -0.00011 0.00013 1.00815 D60 3.10852 -0.00000 0.00026 -0.00011 0.00015 3.10866 D61 -1.08705 -0.00000 0.00024 -0.00011 0.00013 -1.08692 D62 -3.09561 0.00000 0.00022 -0.00007 0.00016 -3.09545 D63 -0.99512 0.00000 0.00025 -0.00007 0.00018 -0.99494 D64 1.09250 0.00000 0.00023 -0.00007 0.00016 1.09266 D65 -1.03513 -0.00000 0.00020 -0.00008 0.00012 -1.03501 D66 1.06536 0.00000 0.00022 -0.00008 0.00015 1.06550 D67 -3.13021 0.00000 0.00020 -0.00007 0.00013 -3.13008 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003115 0.001800 NO RMS Displacement 0.000574 0.001200 YES Predicted change in Energy=-3.735305D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.108203 -0.073325 -0.040839 2 6 0 -0.070631 -0.057664 1.469916 3 6 0 1.148132 -0.099263 2.151547 4 6 0 1.194273 -0.100480 3.542658 5 6 0 0.020660 -0.056927 4.279644 6 6 0 -1.212818 -0.008635 3.624376 7 6 0 -1.241658 -0.009168 2.225949 8 1 0 -2.191040 0.031919 1.705924 9 6 0 -2.460858 0.044574 4.452972 10 8 0 -2.399356 0.038768 5.667462 11 6 0 -3.806205 0.105866 3.756095 12 1 0 -4.588170 0.140381 4.511487 13 1 0 -3.876656 0.991506 3.119340 14 1 0 -3.956191 -0.768652 3.117750 15 1 0 0.033502 -0.054074 5.361679 16 1 0 2.151427 -0.130095 4.049947 17 1 0 2.074267 -0.124981 1.586673 18 6 0 0.196627 -1.446205 -0.684171 19 6 0 -0.851242 -2.501394 -0.317623 20 1 0 -0.928722 -2.638047 0.762684 21 1 0 -1.839459 -2.214831 -0.692310 22 1 0 -0.599318 -3.468770 -0.758942 23 6 0 0.322295 -1.302634 -2.204505 24 1 0 1.100886 -0.585055 -2.476114 25 1 0 0.570710 -2.259071 -2.670977 26 1 0 -0.618341 -0.955315 -2.643508 27 1 0 1.165060 -1.783512 -0.295410 28 1 0 -1.091586 0.264608 -0.384775 29 1 0 0.617543 0.652953 -0.421222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511303 0.000000 3 C 2.526976 1.397045 0.000000 4 C 3.812955 2.428595 1.391876 0.000000 5 C 4.322436 2.811212 2.408689 1.386511 0.000000 6 C 3.828598 2.438995 2.784156 2.410228 1.397561 7 C 2.535185 1.394719 2.392644 2.770527 2.411098 8 H 2.720380 2.135382 3.371329 3.853759 3.394635 9 C 5.073778 3.823907 4.282763 3.769575 2.489634 10 O 6.151963 4.801214 4.996538 4.177123 2.791357 11 C 5.303210 4.382679 5.211728 5.009283 3.865942 12 H 6.390574 5.449636 6.207407 5.867988 4.618874 13 H 5.032081 4.278690 5.232103 5.204417 4.199356 14 H 5.026647 4.280005 5.237914 5.210977 4.203796 15 H 5.404411 3.893158 3.398440 2.158329 1.082115 16 H 4.673723 3.405782 2.147434 1.083681 2.144361 17 H 2.722984 2.149128 1.085113 2.144963 3.387334 18 C 1.546479 2.576735 3.280383 4.546686 5.157569 19 C 2.554258 3.126734 3.983030 4.985006 5.279252 20 H 2.810107 2.809782 3.561978 4.321413 4.464584 21 H 2.829789 3.529496 4.635606 5.622184 5.730351 22 H 3.505126 4.108888 4.783106 5.750314 6.116567 23 C 2.525466 3.899450 4.594050 5.935941 6.609611 24 H 2.766646 4.149909 4.653329 6.038969 6.861930 25 H 3.486550 4.733340 5.315536 6.607390 7.311849 26 H 2.795001 4.245706 5.181294 6.502689 7.010383 27 H 2.147264 2.760771 2.970619 4.190968 5.022137 28 H 1.095232 2.141515 3.403185 4.558856 4.805964 29 H 1.094934 2.134236 2.732489 4.075859 4.791487 6 7 8 9 10 6 C 0.000000 7 C 1.398725 0.000000 8 H 2.153838 1.083254 0.000000 9 C 1.499001 2.539483 2.760296 0.000000 10 O 2.363117 3.631333 3.967017 1.216060 0.000000 11 C 2.599253 2.988559 2.611020 1.516363 2.374248 12 H 3.493160 4.055267 3.691772 2.130272 2.477400 13 H 2.889875 2.956808 2.399970 2.163271 3.095650 14 H 2.891434 2.956487 2.397900 2.163372 3.094624 15 H 2.138598 3.385388 4.280248 2.656560 2.453757 16 H 3.393230 3.854169 4.937379 4.633154 4.832650 17 H 3.869199 3.378971 4.269857 5.367661 6.057472 18 C 4.755704 3.550005 3.687595 5.972846 7.020507 19 C 4.678027 3.582369 3.508201 5.641932 6.683587 20 H 3.896639 3.024909 3.100301 4.812704 5.777971 21 H 4.888124 3.706554 3.304999 5.653758 6.770443 22 H 5.618042 4.614219 4.567710 6.555377 7.539339 23 C 6.164970 4.873184 4.836253 7.340498 8.436505 24 H 6.549921 5.284747 5.357880 7.816309 8.885870 25 H 6.919314 5.685650 5.659785 8.077613 9.144995 26 H 6.366787 4.999533 4.729226 7.399641 8.557596 27 H 4.916219 3.911244 4.308658 6.247904 7.182034 28 H 4.020280 2.629326 2.373598 5.032606 6.196035 29 H 4.489409 3.301900 3.577509 5.796934 6.822828 11 12 13 14 15 11 C 0.000000 12 H 1.087785 0.000000 13 H 1.093059 1.780095 0.000000 14 H 1.093051 1.779955 1.761955 0.000000 15 H 4.164953 4.703242 4.627165 4.632871 0.000000 16 H 5.969541 6.760795 6.201759 6.211260 2.492394 17 H 6.272132 7.281004 6.245727 6.254993 4.291902 18 C 6.176371 7.239226 6.082826 5.670942 6.206202 19 C 5.667873 6.653112 5.759010 4.944178 6.247129 20 H 4.976894 5.929986 5.236201 4.266912 5.362233 21 H 5.389065 6.338922 5.381398 4.592226 6.695344 22 H 6.591488 7.530892 6.758409 5.795514 7.037231 23 C 7.386280 8.443903 7.158044 6.849597 7.673946 24 H 7.962245 9.039810 7.653142 7.543146 7.927941 25 H 8.127581 9.162925 7.992064 7.498236 8.347106 26 H 7.227966 8.255546 6.900518 6.660945 8.082089 27 H 6.685650 7.739978 6.691797 6.237532 6.022793 28 H 4.953903 6.017883 4.534735 4.641258 5.864224 29 H 6.108914 7.189840 5.731320 5.955194 5.855164 16 17 18 19 20 16 H 0.000000 17 H 2.464488 0.000000 18 C 5.288219 3.229226 0.000000 19 C 5.806440 4.222829 1.531603 0.000000 20 H 5.155894 4.001550 2.186387 1.091669 0.000000 21 H 6.539289 4.987834 2.176350 1.095026 1.767926 22 H 6.468289 4.881690 2.174830 1.092724 1.764640 23 C 6.621083 4.339274 1.532259 2.524784 3.486056 24 H 6.625715 4.203020 2.184107 3.484571 4.338652 25 H 7.225097 4.994257 2.179010 2.760243 3.765893 26 H 7.290744 5.082718 2.178107 2.802560 3.811833 27 H 4.752771 2.668261 1.096710 2.140402 2.496741 28 H 5.508147 3.749802 2.162409 2.777236 3.125475 29 H 4.791380 2.599783 2.157030 3.481087 3.824037 21 22 23 24 25 21 H 0.000000 22 H 1.764867 0.000000 23 C 2.791419 2.762457 0.000000 24 H 3.805753 3.762337 1.093112 0.000000 25 H 3.118653 2.547197 1.092739 1.766745 0.000000 26 H 2.623868 3.141562 1.094601 1.766594 1.764760 27 H 3.061160 2.483543 2.141527 2.489154 2.494540 28 H 2.607971 3.784236 2.786884 3.146833 3.789315 29 H 3.786097 4.310848 2.663004 2.447216 3.680146 26 27 28 29 26 H 0.000000 27 H 3.062678 0.000000 28 H 2.610373 3.048808 0.000000 29 H 3.008736 2.500393 1.753072 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 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 1.997074 0.009684 -0.887207 2 6 0 0.638730 0.536184 -0.485043 3 6 0 0.468556 1.881199 -0.147837 4 6 0 -0.774549 2.373900 0.238500 5 6 0 -1.873463 1.530137 0.292039 6 6 0 -1.733958 0.181192 -0.045692 7 6 0 -0.477617 -0.298123 -0.430786 8 1 0 -0.356924 -1.340742 -0.698775 9 6 0 -2.944753 -0.700317 0.016929 10 8 0 -4.021339 -0.251321 0.360684 11 6 0 -2.810675 -2.164282 -0.354805 12 1 0 -3.783528 -2.639955 -0.252000 13 1 0 -2.458521 -2.275735 -1.383564 14 1 0 -2.089641 -2.668096 0.294073 15 1 0 -2.849510 1.892649 0.586807 16 1 0 -0.883496 3.421691 0.492723 17 1 0 1.318666 2.554008 -0.193794 18 6 0 2.998139 -0.163333 0.278782 19 6 0 2.527114 -1.208640 1.294301 20 1 0 1.551570 -0.955781 1.713966 21 1 0 2.446991 -2.195963 0.827552 22 1 0 3.234973 -1.292186 2.122552 23 6 0 4.387977 -0.512546 -0.263640 24 1 0 4.752236 0.252377 -0.954365 25 1 0 5.114896 -0.605513 0.546931 26 1 0 4.369531 -1.465508 -0.801853 27 1 0 3.069823 0.801001 0.796173 28 1 0 1.879280 -0.953920 -1.394281 29 1 0 2.438911 0.691905 -1.620853 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4746289 0.4151011 0.3511218 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 757.0971289412 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 1.49D-06 NBF= 447 NBsUse= 446 1.00D-06 EigRej= 7.45D-07 NBFU= 446 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146496/Gau-2730799.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000059 -0.000008 0.000018 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -542.315727749 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0045 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 -0.000000874 0.000008370 0.000004350 2 6 0.000012906 -0.000002588 0.000009707 3 6 -0.000012504 0.000002953 -0.000000800 4 6 -0.000010542 -0.000001590 0.000000215 5 6 -0.000014313 0.000011593 -0.000008441 6 6 0.000043474 0.000000490 -0.000051081 7 6 -0.000005877 -0.000013820 0.000037883 8 1 0.000002017 0.000002472 -0.000002462 9 6 -0.000032585 -0.000000109 0.000048050 10 8 0.000007708 -0.000012487 -0.000023576 11 6 0.000018536 0.000018676 -0.000012938 12 1 -0.000003656 -0.000000767 -0.000002646 13 1 -0.000002272 -0.000002342 0.000002141 14 1 -0.000004370 -0.000000637 0.000005007 15 1 0.000003290 -0.000002550 -0.000001460 16 1 -0.000000496 -0.000000220 -0.000002956 17 1 -0.000000792 0.000001148 0.000000742 18 6 -0.000000260 -0.000013127 -0.000001910 19 6 -0.000001469 0.000007541 -0.000000574 20 1 -0.000001033 -0.000003275 -0.000001177 21 1 0.000002831 -0.000000043 0.000001246 22 1 -0.000000153 0.000001119 0.000001949 23 6 -0.000003076 0.000000381 0.000000481 24 1 -0.000000598 -0.000002009 -0.000001004 25 1 0.000000018 0.000002798 -0.000000041 26 1 0.000001997 -0.000000637 -0.000000194 27 1 -0.000003390 0.000003401 0.000001439 28 1 0.000004392 0.000001809 -0.000002531 29 1 0.000001090 -0.000006550 0.000000582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051081 RMS 0.000012094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036178 RMS 0.000005881 Search for a local minimum. Step number 11 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 DE= -5.20D-08 DEPred=-3.74D-08 R= 1.39D+00 Trust test= 1.39D+00 RLast= 3.21D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00164 0.00240 0.00258 0.00297 0.00332 Eigenvalues --- 0.00904 0.01886 0.02704 0.02763 0.02769 Eigenvalues --- 0.02812 0.02831 0.02845 0.02854 0.02866 Eigenvalues --- 0.03533 0.03608 0.03895 0.04785 0.05020 Eigenvalues --- 0.05353 0.05375 0.05397 0.05454 0.05502 Eigenvalues --- 0.07018 0.07274 0.09593 0.13090 0.15118 Eigenvalues --- 0.15836 0.15990 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16026 0.16189 Eigenvalues --- 0.16404 0.16446 0.16952 0.17468 0.21906 Eigenvalues --- 0.22246 0.22901 0.23604 0.24367 0.24917 Eigenvalues --- 0.25126 0.26226 0.28633 0.28910 0.29460 Eigenvalues --- 0.30117 0.30896 0.31775 0.32049 0.32085 Eigenvalues --- 0.32131 0.32137 0.32141 0.32148 0.32170 Eigenvalues --- 0.32185 0.32311 0.32664 0.33037 0.33248 Eigenvalues --- 0.33302 0.33668 0.36124 0.37528 0.50435 Eigenvalues --- 0.50920 0.55491 0.56539 0.57145 0.66545 Eigenvalues --- 0.99325 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.24248539D-07. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.78467 -1.78467 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00091433 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000000 Iteration 3 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 2.85595 -0.00000 -0.00003 -0.00001 -0.00005 2.85590 R2 2.92242 0.00000 0.00008 -0.00001 0.00007 2.92249 R3 2.06969 -0.00000 0.00001 0.00000 0.00001 2.06970 R4 2.06912 -0.00000 0.00002 -0.00001 0.00000 2.06913 R5 2.64003 -0.00002 0.00007 -0.00004 0.00003 2.64006 R6 2.63564 -0.00000 -0.00003 0.00002 -0.00002 2.63562 R7 2.63026 -0.00001 0.00001 -0.00001 0.00000 2.63027 R8 2.05057 -0.00000 0.00000 0.00001 0.00001 2.05058 R9 2.62013 -0.00001 -0.00004 -0.00001 -0.00005 2.62008 R10 2.04786 -0.00000 0.00002 -0.00000 0.00002 2.04788 R11 2.64101 -0.00002 0.00008 -0.00003 0.00005 2.64105 R12 2.04490 -0.00000 0.00002 -0.00000 0.00001 2.04491 R13 2.64321 -0.00004 0.00010 -0.00008 0.00003 2.64324 R14 2.83270 0.00002 -0.00010 0.00008 -0.00002 2.83269 R15 2.04705 -0.00000 0.00001 0.00000 0.00001 2.04706 R16 2.29802 -0.00002 0.00006 -0.00003 0.00003 2.29805 R17 2.86551 -0.00000 -0.00002 -0.00000 -0.00002 2.86549 R18 2.05562 0.00000 -0.00001 0.00000 -0.00000 2.05561 R19 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R20 2.06557 -0.00000 0.00004 0.00000 0.00004 2.06561 R21 2.89431 -0.00000 0.00002 -0.00002 0.00000 2.89431 R22 2.89555 0.00000 0.00002 -0.00002 0.00000 2.89555 R23 2.07248 -0.00000 -0.00001 0.00001 0.00001 2.07249 R24 2.06296 -0.00000 0.00002 -0.00001 0.00001 2.06297 R25 2.06930 -0.00000 0.00000 0.00001 0.00001 2.06931 R26 2.06495 -0.00000 0.00002 -0.00000 0.00001 2.06496 R27 2.06568 -0.00000 0.00001 -0.00000 0.00001 2.06569 R28 2.06498 -0.00000 0.00002 -0.00001 0.00001 2.06499 R29 2.06850 -0.00000 0.00000 0.00001 0.00001 2.06851 A1 2.00440 -0.00001 0.00002 -0.00004 -0.00002 2.00438 A2 1.91032 0.00000 -0.00001 0.00005 0.00004 1.91037 A3 1.90067 0.00000 0.00002 0.00001 0.00003 1.90070 A4 1.89680 0.00000 -0.00005 0.00002 -0.00002 1.89678 A5 1.88986 0.00000 0.00002 -0.00006 -0.00004 1.88982 A6 1.85602 -0.00000 -0.00000 0.00002 0.00001 1.85604 A7 2.10495 -0.00000 0.00001 -0.00002 -0.00001 2.10493 A8 2.11924 0.00000 0.00003 0.00001 0.00004 2.11928 A9 2.05898 0.00000 -0.00003 0.00001 -0.00002 2.05896 A10 2.11366 -0.00000 0.00004 -0.00001 0.00003 2.11368 A11 2.08437 0.00000 -0.00003 -0.00000 -0.00003 2.08434 A12 2.08514 0.00000 -0.00001 0.00001 -0.00000 2.08514 A13 2.09805 -0.00000 0.00001 -0.00001 0.00000 2.09805 A14 2.09112 -0.00000 -0.00005 -0.00001 -0.00005 2.09107 A15 2.09400 0.00000 0.00004 0.00001 0.00005 2.09405 A16 2.09317 -0.00000 -0.00001 -0.00000 -0.00002 2.09315 A17 2.11945 -0.00000 0.00016 -0.00004 0.00012 2.11957 A18 2.07055 0.00000 -0.00015 0.00004 -0.00010 2.07045 A19 2.07939 0.00001 -0.00001 0.00002 0.00001 2.07940 A20 2.06790 -0.00001 0.00003 -0.00003 -0.00000 2.06790 A21 2.13589 -0.00000 -0.00002 0.00001 -0.00001 2.13588 A22 2.12311 -0.00000 0.00001 -0.00002 -0.00000 2.12310 A23 2.06797 -0.00000 0.00007 -0.00002 0.00005 2.06802 A24 2.09210 0.00000 -0.00008 0.00004 -0.00004 2.09206 A25 2.10572 -0.00000 0.00001 -0.00002 -0.00001 2.10571 A26 2.07840 -0.00001 0.00010 -0.00005 0.00004 2.07844 A27 2.09907 0.00002 -0.00011 0.00007 -0.00004 2.09903 A28 1.89645 0.00000 -0.00004 0.00003 -0.00000 1.89644 A29 1.93655 0.00000 0.00011 0.00001 0.00013 1.93668 A30 1.93670 0.00000 -0.00016 0.00002 -0.00014 1.93656 A31 1.90974 -0.00000 0.00019 -0.00003 0.00015 1.90990 A32 1.90953 -0.00001 -0.00002 -0.00006 -0.00008 1.90945 A33 1.87465 0.00000 -0.00007 0.00003 -0.00004 1.87460 A34 1.95756 -0.00000 -0.00001 0.00001 0.00001 1.95757 A35 1.92383 0.00000 0.00004 -0.00006 -0.00002 1.92381 A36 1.87510 -0.00000 0.00000 -0.00002 -0.00002 1.87508 A37 1.93706 0.00000 0.00005 -0.00003 0.00002 1.93707 A38 1.88327 0.00000 -0.00005 0.00006 0.00000 1.88327 A39 1.88401 0.00000 -0.00003 0.00005 0.00002 1.88402 A40 1.95156 0.00000 -0.00002 0.00001 -0.00001 1.95156 A41 1.93398 -0.00000 -0.00004 0.00004 -0.00000 1.93397 A42 1.93427 -0.00000 0.00004 -0.00004 0.00000 1.93428 A43 1.88317 -0.00000 0.00001 0.00001 0.00001 1.88318 A44 1.88096 -0.00000 0.00002 -0.00002 -0.00001 1.88095 A45 1.87711 0.00000 -0.00000 0.00000 -0.00000 1.87711 A46 1.94600 0.00000 0.00000 -0.00001 -0.00000 1.94600 A47 1.93927 0.00000 0.00002 -0.00002 0.00000 1.93928 A48 1.93606 0.00000 -0.00004 0.00003 -0.00001 1.93605 A49 1.88240 -0.00000 0.00002 -0.00001 0.00001 1.88240 A50 1.87983 -0.00000 0.00001 0.00000 0.00001 1.87984 A51 1.87745 -0.00000 -0.00001 0.00000 -0.00001 1.87745 D1 1.29947 0.00000 -0.00046 0.00090 0.00043 1.29991 D2 -1.83580 0.00000 -0.00050 0.00096 0.00046 -1.83534 D3 -2.84507 0.00000 -0.00052 0.00094 0.00042 -2.84465 D4 0.30284 0.00000 -0.00055 0.00100 0.00045 0.30329 D5 -0.82273 0.00000 -0.00052 0.00099 0.00048 -0.82226 D6 2.32517 0.00001 -0.00055 0.00106 0.00051 2.32568 D7 1.11019 -0.00000 0.00003 0.00005 0.00007 1.11026 D8 -3.00519 -0.00000 0.00012 -0.00003 0.00009 -3.00511 D9 -0.95651 0.00000 0.00010 -0.00002 0.00008 -0.95643 D10 -1.03572 -0.00000 0.00006 -0.00001 0.00005 -1.03568 D11 1.13208 -0.00000 0.00015 -0.00009 0.00006 1.13214 D12 -3.10242 -0.00000 0.00013 -0.00007 0.00006 -3.10237 D13 -3.04491 -0.00000 0.00008 -0.00001 0.00006 -3.04485 D14 -0.87711 -0.00000 0.00017 -0.00009 0.00008 -0.87703 D15 1.17157 -0.00000 0.00015 -0.00007 0.00007 1.17165 D16 -3.12887 0.00000 0.00003 0.00010 0.00014 -3.12873 D17 0.01925 0.00000 0.00006 0.00011 0.00016 0.01941 D18 0.00662 0.00000 0.00007 0.00004 0.00011 0.00672 D19 -3.12844 0.00000 0.00009 0.00004 0.00013 -3.12831 D20 3.12970 -0.00000 -0.00009 -0.00011 -0.00020 3.12950 D21 -0.01520 -0.00000 -0.00001 -0.00012 -0.00013 -0.01533 D22 -0.00574 -0.00000 -0.00012 -0.00005 -0.00017 -0.00591 D23 3.13255 -0.00000 -0.00004 -0.00005 -0.00010 3.13245 D24 -0.00261 -0.00000 0.00005 -0.00000 0.00004 -0.00257 D25 -3.13834 -0.00000 0.00002 -0.00000 0.00002 -3.13832 D26 3.13245 -0.00000 0.00002 -0.00000 0.00002 3.13247 D27 -0.00328 -0.00000 -0.00000 -0.00000 -0.00000 -0.00329 D28 -0.00249 -0.00000 -0.00011 -0.00003 -0.00013 -0.00262 D29 -3.13840 -0.00000 -0.00012 -0.00003 -0.00015 -3.13855 D30 3.13323 -0.00000 -0.00008 -0.00003 -0.00011 3.13312 D31 -0.00268 -0.00000 -0.00009 -0.00003 -0.00012 -0.00280 D32 0.00335 0.00000 0.00005 0.00002 0.00007 0.00342 D33 -3.13630 0.00000 -0.00003 0.00002 -0.00001 -3.13631 D34 3.13942 0.00000 0.00006 0.00002 0.00008 3.13950 D35 -0.00023 0.00000 -0.00002 0.00002 0.00001 -0.00023 D36 0.00084 0.00000 0.00007 0.00002 0.00009 0.00092 D37 -3.13740 0.00000 -0.00001 0.00002 0.00001 -3.13739 D38 3.14041 0.00000 0.00015 0.00001 0.00017 3.14058 D39 0.00217 0.00000 0.00007 0.00002 0.00009 0.00226 D40 -0.00654 -0.00001 -0.00190 -0.00034 -0.00224 -0.00877 D41 3.13513 -0.00001 -0.00191 -0.00034 -0.00225 3.13288 D42 3.13706 -0.00001 -0.00198 -0.00033 -0.00231 3.13475 D43 -0.00446 -0.00001 -0.00199 -0.00034 -0.00233 -0.00678 D44 -3.13989 -0.00000 0.00141 0.00010 0.00151 -3.13838 D45 -1.03957 0.00000 0.00169 0.00008 0.00177 -1.03779 D46 1.04315 0.00000 0.00156 0.00014 0.00170 1.04485 D47 0.00178 -0.00000 0.00140 0.00009 0.00150 0.00328 D48 2.10210 0.00000 0.00168 0.00008 0.00176 2.10386 D49 -2.09837 0.00000 0.00155 0.00014 0.00169 -2.09668 D50 -1.01355 -0.00000 0.00029 -0.00016 0.00012 -1.01343 D51 1.08808 0.00000 0.00026 -0.00012 0.00014 1.08822 D52 -3.11258 0.00000 0.00025 -0.00012 0.00014 -3.11244 D53 3.10920 -0.00000 0.00020 -0.00007 0.00013 3.10933 D54 -1.07235 0.00000 0.00017 -0.00003 0.00014 -1.07221 D55 1.01018 0.00000 0.00017 -0.00003 0.00014 1.01032 D56 1.04831 -0.00000 0.00025 -0.00015 0.00010 1.04841 D57 -3.13325 -0.00000 0.00022 -0.00010 0.00012 -3.13313 D58 -1.05071 -0.00000 0.00022 -0.00010 0.00011 -1.05060 D59 1.00815 0.00000 0.00022 -0.00010 0.00012 1.00828 D60 3.10866 -0.00000 0.00026 -0.00013 0.00013 3.10880 D61 -1.08692 -0.00000 0.00024 -0.00012 0.00012 -1.08680 D62 -3.09545 -0.00000 0.00028 -0.00015 0.00013 -3.09532 D63 -0.99494 -0.00000 0.00032 -0.00018 0.00014 -0.99480 D64 1.09266 -0.00000 0.00029 -0.00016 0.00013 1.09279 D65 -1.03501 0.00000 0.00022 -0.00007 0.00015 -1.03486 D66 1.06550 0.00000 0.00026 -0.00010 0.00016 1.06567 D67 -3.13008 0.00000 0.00023 -0.00009 0.00015 -3.12993 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.007397 0.001800 NO RMS Displacement 0.000914 0.001200 YES Predicted change in Energy=-6.212458D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.108289 -0.073359 -0.040909 2 6 0 -0.070724 -0.057572 1.469821 3 6 0 1.148081 -0.098531 2.151444 4 6 0 1.194277 -0.099795 3.542555 5 6 0 0.020690 -0.056984 4.279578 6 6 0 -1.212849 -0.009232 3.624333 7 6 0 -1.241739 -0.009633 2.225891 8 1 0 -2.191186 0.031051 1.705943 9 6 0 -2.460889 0.043173 4.452964 10 8 0 -2.399451 0.034854 5.667458 11 6 0 -3.806176 0.106848 3.756205 12 1 0 -4.588047 0.141927 4.511664 13 1 0 -3.875440 0.992858 3.119839 14 1 0 -3.957368 -0.767177 3.117432 15 1 0 0.033441 -0.054311 5.361622 16 1 0 2.151502 -0.128889 4.049759 17 1 0 2.074214 -0.123683 1.586530 18 6 0 0.196631 -1.446321 -0.684112 19 6 0 -0.851232 -2.501513 -0.317554 20 1 0 -0.928875 -2.637985 0.762770 21 1 0 -1.839407 -2.215076 -0.692463 22 1 0 -0.599172 -3.468957 -0.758660 23 6 0 0.322420 -1.302852 -2.204447 24 1 0 1.101106 -0.585364 -2.476040 25 1 0 0.570763 -2.259348 -2.670854 26 1 0 -0.618160 -0.955464 -2.643529 27 1 0 1.165045 -1.783553 -0.295228 28 1 0 -1.091685 0.264476 -0.384925 29 1 0 0.617444 0.652891 -0.421377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511279 0.000000 3 C 2.526956 1.397059 0.000000 4 C 3.812950 2.428629 1.391878 0.000000 5 C 4.322442 2.811244 2.408670 1.386486 0.000000 6 C 3.828598 2.438998 2.784128 2.410217 1.397585 7 C 2.535182 1.394710 2.392631 2.770543 2.411141 8 H 2.720450 2.135408 3.371346 3.853781 3.394665 9 C 5.073775 3.823896 4.282726 3.769553 2.489645 10 O 6.151957 4.801215 4.996512 4.177107 2.791367 11 C 5.303292 4.382714 5.211727 5.009279 3.865962 12 H 6.390657 5.449662 6.207385 5.867953 4.618862 13 H 5.031756 4.278064 5.231127 5.203327 4.198452 14 H 5.027117 4.280673 5.238877 5.212061 4.204748 15 H 5.404423 3.893196 3.398474 2.158383 1.082122 16 H 4.673682 3.405798 2.147412 1.083689 2.144375 17 H 2.722941 2.149128 1.085118 2.144969 3.387317 18 C 1.546516 2.576728 3.280575 4.546773 5.157464 19 C 2.554296 3.126779 3.983406 4.985258 5.279166 20 H 2.810083 2.809781 3.562441 4.321734 4.464435 21 H 2.829884 3.529665 4.636017 5.622547 5.730490 22 H 3.505170 4.108884 4.783448 5.750493 6.116342 23 C 2.525483 3.899427 4.594115 5.935951 6.609524 24 H 2.766704 4.149888 4.653259 6.038869 6.861841 25 H 3.486585 4.733340 5.315730 6.607488 7.311737 26 H 2.794943 4.245649 5.181284 6.502671 7.010336 27 H 2.147283 2.760713 2.970824 4.191000 5.021897 28 H 1.095239 2.141531 3.403159 4.558883 4.806069 29 H 1.094936 2.134236 2.732328 4.075785 4.791557 6 7 8 9 10 6 C 0.000000 7 C 1.398741 0.000000 8 H 2.153831 1.083260 0.000000 9 C 1.498993 2.539482 2.760256 0.000000 10 O 2.363118 3.631344 3.966987 1.216075 0.000000 11 C 2.599271 2.988606 2.611036 1.516352 2.374225 12 H 3.493160 4.055306 3.691789 2.130258 2.477353 13 H 2.889307 2.956436 2.400185 2.163349 3.096236 14 H 2.892026 2.956917 2.397679 2.163275 3.094025 15 H 2.138561 3.385393 4.280215 2.656472 2.453660 16 H 3.393252 3.854193 4.937408 4.633178 4.832694 17 H 3.869176 3.378954 4.269876 5.367629 6.057457 18 C 4.755477 3.549803 3.687365 5.972484 7.019684 19 C 4.677681 3.582049 3.507691 5.641300 6.682103 20 H 3.896091 3.024374 3.099477 4.811778 5.776038 21 H 4.888052 3.706477 3.304721 5.653436 6.769374 22 H 5.617555 4.613823 4.567147 6.554546 7.537419 23 C 6.164834 4.873080 4.836183 7.340280 8.435931 24 H 6.549875 5.284746 5.357997 7.816263 8.885670 25 H 6.919081 5.685463 5.659562 8.077209 9.144013 26 H 6.366718 4.999469 4.729220 7.399536 8.557232 27 H 4.915848 3.910939 4.308337 6.247372 7.180938 28 H 4.020416 2.629451 2.373840 5.032778 6.196314 29 H 4.489560 3.302049 3.577790 5.797162 6.823308 11 12 13 14 15 11 C 0.000000 12 H 1.087783 0.000000 13 H 1.093056 1.780187 0.000000 14 H 1.093073 1.779918 1.761942 0.000000 15 H 4.164852 4.703093 4.626176 4.633694 0.000000 16 H 5.969562 6.760786 6.200573 6.212483 2.492535 17 H 6.272130 7.280980 6.244685 6.256015 4.291956 18 C 6.176667 7.239597 6.082878 5.671744 6.206063 19 C 5.668399 6.653789 5.759525 4.945213 6.246958 20 H 4.977310 5.930569 5.236510 4.268035 5.361983 21 H 5.389819 6.339828 5.382371 4.593198 6.695402 22 H 6.592061 7.531662 6.759030 5.796653 7.036893 23 C 7.386605 8.444301 7.158236 6.850250 7.673836 24 H 7.962503 9.040101 7.653147 7.543749 7.927854 25 H 8.127950 9.163406 7.992352 7.498987 8.346950 26 H 7.228315 8.255971 6.900887 6.661414 8.082023 27 H 6.685863 7.740269 6.691610 6.238461 6.022521 28 H 4.954014 6.017985 4.534666 4.641438 5.864327 29 H 6.108909 7.189792 5.730776 5.955558 5.855277 16 17 18 19 20 16 H 0.000000 17 H 2.464447 0.000000 18 C 5.288354 3.229629 0.000000 19 C 5.806822 4.223488 1.531605 0.000000 20 H 5.156412 4.002354 2.186389 1.091675 0.000000 21 H 6.539741 4.988403 2.176352 1.095031 1.767944 22 H 6.468629 4.882394 2.174837 1.092730 1.764645 23 C 6.621090 4.339439 1.532261 2.524800 3.486072 24 H 6.625539 4.202924 2.184108 3.484582 4.338660 25 H 7.225250 4.994673 2.179021 2.760206 3.765908 26 H 7.290704 5.082729 2.178104 2.802633 3.811862 27 H 4.752887 2.668852 1.096714 2.140407 2.496781 28 H 5.508124 3.749696 2.162429 2.777238 3.125378 29 H 4.791198 2.599411 2.157036 3.481099 3.824026 21 22 23 24 25 21 H 0.000000 22 H 1.764875 0.000000 23 C 2.791370 2.762543 0.000000 24 H 3.805750 3.762373 1.093116 0.000000 25 H 3.118480 2.547232 1.092746 1.766759 0.000000 26 H 2.623877 3.141773 1.094606 1.766607 1.764766 27 H 3.061167 2.483509 2.141543 2.489113 2.494624 28 H 2.608035 3.784279 2.786911 3.146955 3.789313 29 H 3.786138 4.310864 2.662951 2.447212 3.680144 26 27 28 29 26 H 0.000000 27 H 3.062690 0.000000 28 H 2.610320 3.048820 0.000000 29 H 3.008568 2.500408 1.753088 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 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 1.997195 0.009688 -0.887141 2 6 0 0.638805 0.536207 -0.485249 3 6 0 0.468533 1.881325 -0.148440 4 6 0 -0.774580 2.374075 0.237816 5 6 0 -1.873412 1.530272 0.291730 6 6 0 -1.733853 0.181233 -0.045703 7 6 0 -0.477508 -0.298117 -0.430796 8 1 0 -0.356835 -1.340804 -0.698553 9 6 0 -2.944565 -0.700348 0.017323 10 8 0 -4.020645 -0.251858 0.363371 11 6 0 -2.811133 -2.163727 -0.356897 12 1 0 -3.784188 -2.639148 -0.254863 13 1 0 -2.458813 -2.273720 -1.385752 14 1 0 -2.090402 -2.668873 0.291318 15 1 0 -2.849490 1.892677 0.586559 16 1 0 -0.883522 3.421959 0.491695 17 1 0 1.318600 2.554175 -0.194677 18 6 0 2.997977 -0.163492 0.279116 19 6 0 2.526701 -1.208946 1.294368 20 1 0 1.550984 -0.956215 1.713723 21 1 0 2.446844 -2.196236 0.827490 22 1 0 3.234280 -1.292503 2.122865 23 6 0 4.387957 -0.512600 -0.263015 24 1 0 4.752426 0.252503 -0.953437 25 1 0 5.114655 -0.605816 0.547735 26 1 0 4.369623 -1.465424 -0.801487 27 1 0 3.069495 0.800779 0.796656 28 1 0 1.879520 -0.953873 -1.394339 29 1 0 2.439282 0.691970 -1.620581 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4743977 0.4151206 0.3511470 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 757.0979233381 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 1.49D-06 NBF= 447 NBsUse= 446 1.00D-06 EigRej= 7.45D-07 NBFU= 446 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146496/Gau-2730799.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000050 0.000008 0.000015 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -542.315727848 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0045 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 -0.000001225 -0.000001809 -0.000014067 2 6 0.000028763 -0.000002729 0.000023099 3 6 -0.000017855 0.000003749 -0.000011661 4 6 0.000012667 -0.000003072 -0.000007658 5 6 -0.000056970 0.000007457 -0.000003450 6 6 0.000055862 -0.000000090 -0.000060923 7 6 -0.000017770 -0.000006351 0.000056278 8 1 0.000007058 0.000000851 -0.000004574 9 6 -0.000031823 -0.000000840 0.000073935 10 8 0.000010675 -0.000004547 -0.000039833 11 6 0.000022134 0.000007141 -0.000030593 12 1 -0.000005032 -0.000000040 -0.000004252 13 1 -0.000003860 -0.000003054 0.000009091 14 1 -0.000006115 0.000003998 0.000009591 15 1 0.000014536 -0.000002038 -0.000006336 16 1 -0.000007495 0.000000078 -0.000001268 17 1 -0.000002909 -0.000000569 0.000003289 18 6 0.000000145 -0.000004165 0.000004129 19 6 -0.000001682 0.000006847 -0.000000705 20 1 -0.000001504 -0.000003227 -0.000005361 21 1 0.000005052 -0.000001053 0.000003505 22 1 -0.000000929 0.000004786 0.000002649 23 6 -0.000004391 -0.000002394 -0.000000283 24 1 -0.000003216 -0.000003892 -0.000001053 25 1 0.000000139 0.000007061 0.000002206 26 1 0.000004936 -0.000001333 0.000000261 27 1 -0.000005503 0.000004079 0.000000034 28 1 0.000007824 0.000001532 0.000000700 29 1 -0.000001514 -0.000006377 0.000003250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073935 RMS 0.000017554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048897 RMS 0.000008186 Search for a local minimum. Step number 12 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 DE= -9.94D-08 DEPred=-6.21D-08 R= 1.60D+00 Trust test= 1.60D+00 RLast= 6.28D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00163 0.00201 0.00257 0.00263 0.00330 Eigenvalues --- 0.00818 0.01885 0.02708 0.02760 0.02769 Eigenvalues --- 0.02807 0.02830 0.02845 0.02854 0.02865 Eigenvalues --- 0.03536 0.03618 0.03892 0.04775 0.05019 Eigenvalues --- 0.05348 0.05376 0.05394 0.05455 0.05500 Eigenvalues --- 0.07087 0.07277 0.09576 0.13083 0.15252 Eigenvalues --- 0.15807 0.15983 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16006 0.16016 0.16036 0.16163 Eigenvalues --- 0.16435 0.16549 0.16972 0.17438 0.20970 Eigenvalues --- 0.22021 0.22885 0.23595 0.24296 0.24969 Eigenvalues --- 0.25118 0.26009 0.28737 0.28952 0.29536 Eigenvalues --- 0.30171 0.30956 0.31772 0.32045 0.32084 Eigenvalues --- 0.32125 0.32133 0.32141 0.32149 0.32173 Eigenvalues --- 0.32187 0.32310 0.32724 0.33032 0.33245 Eigenvalues --- 0.33299 0.33648 0.37096 0.38154 0.50501 Eigenvalues --- 0.51133 0.55485 0.56503 0.57709 0.62878 Eigenvalues --- 0.99016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-5.99823819D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.57418 -0.57418 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00076372 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85590 0.00000 -0.00003 0.00001 -0.00002 2.85588 R2 2.92249 -0.00001 0.00004 0.00000 0.00004 2.92253 R3 2.06970 -0.00001 0.00001 -0.00001 -0.00000 2.06970 R4 2.06913 -0.00001 0.00000 -0.00001 -0.00001 2.06912 R5 2.64006 -0.00003 0.00002 -0.00005 -0.00004 2.64002 R6 2.63562 0.00001 -0.00001 0.00002 0.00001 2.63563 R7 2.63027 -0.00001 0.00000 -0.00001 -0.00001 2.63026 R8 2.05058 -0.00000 0.00001 -0.00000 0.00000 2.05058 R9 2.62008 0.00000 -0.00003 0.00000 -0.00003 2.62005 R10 2.04788 -0.00001 0.00001 -0.00001 0.00000 2.04788 R11 2.64105 -0.00003 0.00003 -0.00005 -0.00002 2.64103 R12 2.04491 -0.00001 0.00001 -0.00001 -0.00000 2.04491 R13 2.64324 -0.00005 0.00002 -0.00009 -0.00007 2.64316 R14 2.83269 0.00002 -0.00001 0.00010 0.00009 2.83278 R15 2.04706 -0.00000 0.00001 -0.00001 0.00000 2.04707 R16 2.29805 -0.00004 0.00002 -0.00005 -0.00003 2.29802 R17 2.86549 0.00000 -0.00001 -0.00000 -0.00002 2.86547 R18 2.05561 0.00000 -0.00000 0.00001 0.00001 2.05562 R19 2.06558 -0.00001 -0.00000 -0.00001 -0.00001 2.06556 R20 2.06561 -0.00001 0.00002 -0.00001 0.00001 2.06562 R21 2.89431 -0.00001 0.00000 -0.00002 -0.00002 2.89430 R22 2.89555 -0.00000 0.00000 -0.00000 0.00000 2.89555 R23 2.07249 -0.00001 0.00000 -0.00001 -0.00000 2.07249 R24 2.06297 -0.00000 0.00001 -0.00001 -0.00000 2.06297 R25 2.06931 -0.00001 0.00001 -0.00001 -0.00000 2.06930 R26 2.06496 -0.00001 0.00001 -0.00000 0.00000 2.06496 R27 2.06569 -0.00000 0.00000 -0.00000 0.00000 2.06569 R28 2.06499 -0.00001 0.00001 -0.00001 0.00000 2.06499 R29 2.06851 -0.00000 0.00001 -0.00001 -0.00000 2.06850 A1 2.00438 -0.00001 -0.00001 -0.00003 -0.00004 2.00434 A2 1.91037 0.00000 0.00003 0.00003 0.00005 1.91042 A3 1.90070 0.00000 0.00002 -0.00000 0.00001 1.90071 A4 1.89678 0.00000 -0.00001 0.00001 0.00000 1.89678 A5 1.88982 0.00000 -0.00002 -0.00001 -0.00004 1.88979 A6 1.85604 -0.00000 0.00001 0.00000 0.00001 1.85605 A7 2.10493 -0.00000 -0.00001 -0.00001 -0.00002 2.10491 A8 2.11928 -0.00000 0.00002 -0.00000 0.00002 2.11930 A9 2.05896 0.00000 -0.00001 0.00002 0.00000 2.05896 A10 2.11368 -0.00001 0.00002 -0.00001 0.00000 2.11369 A11 2.08434 0.00000 -0.00002 0.00001 -0.00001 2.08433 A12 2.08514 0.00000 -0.00000 0.00001 0.00001 2.08515 A13 2.09805 -0.00000 0.00000 -0.00001 -0.00001 2.09804 A14 2.09107 0.00000 -0.00003 0.00001 -0.00002 2.09105 A15 2.09405 -0.00000 0.00003 -0.00001 0.00002 2.09407 A16 2.09315 -0.00000 -0.00001 -0.00000 -0.00001 2.09314 A17 2.11957 -0.00001 0.00007 -0.00008 -0.00001 2.11956 A18 2.07045 0.00002 -0.00006 0.00008 0.00002 2.07047 A19 2.07940 0.00001 0.00001 0.00002 0.00003 2.07943 A20 2.06790 -0.00001 -0.00000 -0.00003 -0.00003 2.06787 A21 2.13588 -0.00000 -0.00001 0.00001 0.00000 2.13589 A22 2.12310 -0.00000 -0.00000 -0.00001 -0.00002 2.12308 A23 2.06802 -0.00001 0.00003 -0.00004 -0.00001 2.06801 A24 2.09206 0.00001 -0.00002 0.00005 0.00003 2.09209 A25 2.10571 -0.00000 -0.00000 -0.00001 -0.00001 2.10570 A26 2.07844 -0.00002 0.00003 -0.00007 -0.00004 2.07840 A27 2.09903 0.00002 -0.00002 0.00008 0.00005 2.09908 A28 1.89644 0.00001 -0.00000 0.00004 0.00004 1.89648 A29 1.93668 0.00000 0.00007 -0.00001 0.00006 1.93674 A30 1.93656 0.00000 -0.00008 0.00004 -0.00005 1.93651 A31 1.90990 -0.00001 0.00009 -0.00006 0.00003 1.90993 A32 1.90945 -0.00001 -0.00005 -0.00005 -0.00010 1.90935 A33 1.87460 0.00000 -0.00003 0.00004 0.00002 1.87462 A34 1.95757 -0.00000 0.00000 0.00003 0.00004 1.95760 A35 1.92381 0.00000 -0.00001 -0.00000 -0.00001 1.92380 A36 1.87508 -0.00000 -0.00001 -0.00003 -0.00004 1.87504 A37 1.93707 -0.00000 0.00001 -0.00002 -0.00001 1.93706 A38 1.88327 0.00000 0.00000 0.00000 0.00001 1.88328 A39 1.88402 0.00000 0.00001 0.00001 0.00002 1.88405 A40 1.95156 0.00001 -0.00000 0.00003 0.00003 1.95158 A41 1.93397 0.00000 -0.00000 0.00000 0.00000 1.93398 A42 1.93428 -0.00000 0.00000 -0.00001 -0.00001 1.93426 A43 1.88318 -0.00000 0.00001 0.00000 0.00001 1.88319 A44 1.88095 -0.00000 -0.00000 -0.00002 -0.00003 1.88092 A45 1.87711 0.00000 -0.00000 0.00000 0.00000 1.87711 A46 1.94600 0.00000 -0.00000 0.00001 0.00001 1.94600 A47 1.93928 0.00000 0.00000 0.00001 0.00001 1.93929 A48 1.93605 0.00000 -0.00001 0.00001 0.00000 1.93605 A49 1.88240 -0.00000 0.00000 -0.00002 -0.00001 1.88239 A50 1.87984 -0.00000 0.00001 -0.00001 -0.00000 1.87984 A51 1.87745 -0.00000 -0.00000 0.00000 -0.00000 1.87744 D1 1.29991 0.00000 0.00025 0.00072 0.00097 1.30088 D2 -1.83534 0.00000 0.00027 0.00078 0.00105 -1.83429 D3 -2.84465 0.00000 0.00024 0.00074 0.00099 -2.84366 D4 0.30329 0.00000 0.00026 0.00080 0.00106 0.30436 D5 -0.82226 0.00000 0.00027 0.00076 0.00104 -0.82122 D6 2.32568 0.00000 0.00029 0.00082 0.00111 2.32679 D7 1.11026 -0.00000 0.00004 -0.00014 -0.00010 1.11017 D8 -3.00511 -0.00000 0.00005 -0.00014 -0.00009 -3.00520 D9 -0.95643 -0.00000 0.00005 -0.00014 -0.00010 -0.95652 D10 -1.03568 -0.00000 0.00003 -0.00017 -0.00014 -1.03581 D11 1.13214 -0.00000 0.00003 -0.00017 -0.00013 1.13201 D12 -3.10237 -0.00000 0.00003 -0.00017 -0.00014 -3.10250 D13 -3.04485 -0.00000 0.00004 -0.00017 -0.00013 -3.04498 D14 -0.87703 -0.00000 0.00004 -0.00017 -0.00013 -0.87716 D15 1.17165 -0.00000 0.00004 -0.00018 -0.00013 1.17151 D16 -3.12873 0.00000 0.00008 0.00008 0.00016 -3.12858 D17 0.01941 0.00000 0.00009 0.00007 0.00016 0.01958 D18 0.00672 0.00000 0.00006 0.00002 0.00008 0.00681 D19 -3.12831 0.00000 0.00008 0.00001 0.00009 -3.12822 D20 3.12950 -0.00000 -0.00012 -0.00008 -0.00019 3.12930 D21 -0.01533 -0.00000 -0.00008 -0.00008 -0.00016 -0.01549 D22 -0.00591 -0.00000 -0.00010 -0.00002 -0.00012 -0.00603 D23 3.13245 -0.00000 -0.00006 -0.00003 -0.00008 3.13237 D24 -0.00257 -0.00000 0.00002 -0.00001 0.00002 -0.00255 D25 -3.13832 0.00000 0.00001 -0.00000 0.00001 -3.13831 D26 3.13247 0.00000 0.00001 -0.00000 0.00001 3.13248 D27 -0.00329 0.00000 -0.00000 0.00001 0.00000 -0.00328 D28 -0.00262 -0.00000 -0.00008 -0.00000 -0.00008 -0.00270 D29 -3.13855 -0.00000 -0.00008 -0.00001 -0.00009 -3.13864 D30 3.13312 -0.00000 -0.00006 -0.00001 -0.00007 3.13305 D31 -0.00280 -0.00000 -0.00007 -0.00001 -0.00008 -0.00289 D32 0.00342 -0.00000 0.00004 0.00000 0.00004 0.00346 D33 -3.13631 -0.00000 -0.00000 0.00001 0.00001 -3.13630 D34 3.13950 0.00000 0.00005 0.00000 0.00005 3.13956 D35 -0.00023 -0.00000 0.00000 0.00001 0.00002 -0.00021 D36 0.00092 0.00000 0.00005 0.00001 0.00006 0.00098 D37 -3.13739 -0.00000 0.00001 0.00002 0.00002 -3.13737 D38 3.14058 0.00000 0.00009 0.00000 0.00010 3.14067 D39 0.00226 0.00000 0.00005 0.00001 0.00006 0.00232 D40 -0.00877 -0.00000 -0.00128 0.00002 -0.00126 -0.01004 D41 3.13288 -0.00001 -0.00129 0.00001 -0.00128 3.13160 D42 3.13475 -0.00001 -0.00133 0.00003 -0.00130 3.13344 D43 -0.00678 -0.00001 -0.00134 0.00002 -0.00132 -0.00810 D44 -3.13838 -0.00000 0.00087 -0.00014 0.00073 -3.13765 D45 -1.03779 -0.00000 0.00102 -0.00020 0.00082 -1.03697 D46 1.04485 0.00000 0.00098 -0.00012 0.00085 1.04571 D47 0.00328 -0.00000 0.00086 -0.00015 0.00071 0.00399 D48 2.10386 -0.00000 0.00101 -0.00021 0.00080 2.10466 D49 -2.09668 0.00000 0.00097 -0.00014 0.00083 -2.09584 D50 -1.01343 -0.00000 0.00007 -0.00017 -0.00009 -1.01352 D51 1.08822 0.00000 0.00008 -0.00014 -0.00006 1.08815 D52 -3.11244 0.00000 0.00008 -0.00015 -0.00007 -3.11251 D53 3.10933 -0.00000 0.00007 -0.00017 -0.00010 3.10924 D54 -1.07221 0.00000 0.00008 -0.00015 -0.00007 -1.07228 D55 1.01032 0.00000 0.00008 -0.00015 -0.00007 1.01025 D56 1.04841 -0.00000 0.00006 -0.00018 -0.00012 1.04829 D57 -3.13313 -0.00000 0.00007 -0.00016 -0.00009 -3.13322 D58 -1.05060 -0.00000 0.00007 -0.00016 -0.00010 -1.05070 D59 1.00828 -0.00000 0.00007 -0.00010 -0.00003 1.00824 D60 3.10880 -0.00000 0.00008 -0.00012 -0.00004 3.10876 D61 -1.08680 -0.00000 0.00007 -0.00011 -0.00004 -1.08683 D62 -3.09532 -0.00000 0.00008 -0.00008 -0.00000 -3.09532 D63 -0.99480 -0.00000 0.00008 -0.00009 -0.00001 -0.99481 D64 1.09279 -0.00000 0.00007 -0.00008 -0.00001 1.09279 D65 -1.03486 0.00000 0.00009 -0.00007 0.00001 -1.03484 D66 1.06567 -0.00000 0.00009 -0.00009 0.00001 1.06567 D67 -3.12993 0.00000 0.00009 -0.00008 0.00001 -3.12992 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004911 0.001800 NO RMS Displacement 0.000764 0.001200 YES Predicted change in Energy=-2.999136D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107875 -0.073222 -0.040938 2 6 0 -0.070447 -0.057304 1.469783 3 6 0 1.148316 -0.097651 2.151477 4 6 0 1.194419 -0.098977 3.542586 5 6 0 0.020767 -0.056860 4.279520 6 6 0 -1.212729 -0.009653 3.624181 7 6 0 -1.241541 -0.009939 2.225776 8 1 0 -2.190964 0.030348 1.705750 9 6 0 -2.460879 0.042017 4.452781 10 8 0 -2.399547 0.032255 5.667253 11 6 0 -3.806046 0.106794 3.755913 12 1 0 -4.588012 0.141881 4.511281 13 1 0 -3.874790 0.993115 3.119937 14 1 0 -3.957648 -0.766885 3.116756 15 1 0 0.033443 -0.054331 5.361564 16 1 0 2.151635 -0.127581 4.049836 17 1 0 2.074498 -0.122266 1.586618 18 6 0 0.196418 -1.446447 -0.683933 19 6 0 -0.851915 -2.501122 -0.317264 20 1 0 -0.929601 -2.637502 0.763069 21 1 0 -1.839965 -2.214272 -0.692181 22 1 0 -0.600294 -3.468716 -0.758295 23 6 0 0.322306 -1.303250 -2.204285 24 1 0 1.101312 -0.586143 -2.475969 25 1 0 0.570249 -2.259915 -2.670559 26 1 0 -0.618111 -0.955517 -2.643441 27 1 0 1.164668 -1.784033 -0.294954 28 1 0 -1.091044 0.265088 -0.385136 29 1 0 0.618305 0.652566 -0.421419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511268 0.000000 3 C 2.526914 1.397039 0.000000 4 C 3.812909 2.428608 1.391873 0.000000 5 C 4.322403 2.811217 2.408650 1.386472 0.000000 6 C 3.828556 2.438957 2.784086 2.410186 1.397572 7 C 2.535191 1.394715 2.392620 2.770527 2.411117 8 H 2.720461 2.135405 3.371327 3.853765 3.394650 9 C 5.073797 3.823912 4.282732 3.769554 2.489651 10 O 6.151937 4.801196 4.996487 4.177083 2.791355 11 C 5.303297 4.382696 5.211691 5.009242 3.865934 12 H 6.390665 5.449659 6.207375 5.867954 4.618880 13 H 5.031685 4.277782 5.230610 5.202709 4.197910 14 H 5.027221 4.280929 5.239323 5.212603 4.205228 15 H 5.404383 3.893169 3.398452 2.158365 1.082122 16 H 4.673625 3.405769 2.147396 1.083690 2.144378 17 H 2.722884 2.149107 1.085120 2.144969 3.387301 18 C 1.546539 2.576708 3.280992 4.546993 5.157292 19 C 2.554339 3.126735 3.984003 4.985602 5.278864 20 H 2.810194 2.809806 3.563181 4.322186 4.464117 21 H 2.829903 3.529560 4.636410 5.622741 5.730145 22 H 3.505204 4.108868 4.784191 5.750975 6.116049 23 C 2.525489 3.899412 4.594391 5.936109 6.609398 24 H 2.766694 4.149897 4.653395 6.038957 6.861803 25 H 3.486601 4.733330 5.316162 6.607754 7.311565 26 H 2.794961 4.245625 5.181451 6.502758 7.010216 27 H 2.147269 2.760687 2.971392 4.191302 5.021697 28 H 1.095238 2.141559 3.403045 4.558825 4.806119 29 H 1.094930 2.134231 2.731947 4.075544 4.791572 6 7 8 9 10 6 C 0.000000 7 C 1.398702 0.000000 8 H 2.153816 1.083260 0.000000 9 C 1.499042 2.539495 2.760284 0.000000 10 O 2.363141 3.631325 3.966990 1.216059 0.000000 11 C 2.599271 2.988584 2.611035 1.516343 2.374240 12 H 3.493200 4.055299 3.691786 2.130280 2.477432 13 H 2.889010 2.956289 2.400441 2.163379 3.096516 14 H 2.892311 2.957034 2.397434 2.163239 3.093758 15 H 2.138560 3.385369 4.280202 2.656466 2.453646 16 H 3.393233 3.854177 4.937392 4.633186 4.832685 17 H 3.869135 3.378943 4.269854 5.367636 6.057436 18 C 4.754988 3.549322 3.686611 5.971815 7.018771 19 C 4.676814 3.581180 3.506277 5.640004 6.680389 20 H 3.895088 3.023393 3.097920 4.810260 5.774025 21 H 4.887203 3.705627 3.303271 5.652169 6.767749 22 H 5.616608 4.612919 4.565655 6.553040 7.535368 23 C 6.164475 4.872752 4.835638 7.339782 8.435234 24 H 6.549729 5.284636 5.357790 7.816096 8.885409 25 H 6.918558 5.684986 5.658771 8.076422 9.142912 26 H 6.366421 4.999205 4.728770 7.399137 8.556684 27 H 4.915288 3.910413 4.307559 6.246601 7.179863 28 H 4.020561 2.629667 2.374180 5.033055 6.196596 29 H 4.489778 3.302360 3.578268 5.797583 6.823792 11 12 13 14 15 11 C 0.000000 12 H 1.087788 0.000000 13 H 1.093050 1.780203 0.000000 14 H 1.093078 1.779864 1.761952 0.000000 15 H 4.164823 4.703118 4.625616 4.634188 0.000000 16 H 5.969530 6.760797 6.199877 6.213106 2.492536 17 H 6.272090 7.280966 6.244131 6.256488 4.291939 18 C 6.176124 7.239047 6.082403 5.671270 6.205851 19 C 5.667353 6.652724 5.758630 4.944254 6.246578 20 H 4.976165 5.929421 5.235489 4.267097 5.361566 21 H 5.388726 6.338710 5.381459 4.592115 6.694986 22 H 6.590842 7.530388 6.758029 5.795493 7.036499 23 C 7.386169 8.443842 7.157951 6.849758 7.673677 24 H 7.962329 9.039916 7.653092 7.543495 7.927805 25 H 8.127289 9.162702 7.991897 7.498267 8.346722 26 H 7.227944 8.255571 6.900700 6.660928 8.081879 27 H 6.685264 7.739662 6.691052 6.237986 6.022270 28 H 4.954249 6.018211 4.534843 4.641727 5.864389 29 H 6.109244 7.190137 5.731063 5.955911 5.855311 16 17 18 19 20 16 H 0.000000 17 H 2.464431 0.000000 18 C 5.288747 3.230486 0.000000 19 C 5.807458 4.224644 1.531597 0.000000 20 H 5.157185 4.003656 2.186400 1.091675 0.000000 21 H 6.540174 4.989232 2.176345 1.095029 1.767947 22 H 6.469499 4.883836 2.174823 1.092731 1.764627 23 C 6.621380 4.340029 1.532262 2.524786 3.486071 24 H 6.625676 4.203199 2.184113 3.484573 4.338669 25 H 7.225741 4.995585 2.179028 2.760205 3.765890 26 H 7.290880 5.083094 2.178105 2.802617 3.811877 27 H 4.753434 2.670126 1.096712 2.140402 2.496755 28 H 5.508006 3.749468 2.162449 2.777356 3.125614 29 H 4.790809 2.598668 2.157025 3.481113 3.824078 21 22 23 24 25 21 H 0.000000 22 H 1.764875 0.000000 23 C 2.791386 2.762485 0.000000 24 H 3.805760 3.762326 1.093117 0.000000 25 H 3.118524 2.547180 1.092746 1.766750 0.000000 26 H 2.623891 3.141698 1.094605 1.766607 1.764763 27 H 3.061162 2.483532 2.141559 2.489133 2.494654 28 H 2.608138 3.784359 2.786853 3.146840 3.789287 29 H 3.786181 4.310851 2.662977 2.447217 3.680148 26 27 28 29 26 H 0.000000 27 H 3.062700 0.000000 28 H 2.610265 3.048814 0.000000 29 H 3.008660 2.500304 1.753092 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 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 1.997409 0.010423 -0.887091 2 6 0 0.638889 0.536696 -0.485356 3 6 0 0.468358 1.881783 -0.148640 4 6 0 -0.774830 2.374301 0.237654 5 6 0 -1.873464 1.530271 0.291711 6 6 0 -1.733640 0.181269 -0.045707 7 6 0 -0.477269 -0.297842 -0.430874 8 1 0 -0.356394 -1.340503 -0.698642 9 6 0 -2.944215 -0.700569 0.017482 10 8 0 -4.020040 -0.252568 0.364893 11 6 0 -2.810843 -2.163534 -0.358341 12 1 0 -3.783871 -2.639101 -0.256682 13 1 0 -2.458596 -2.272478 -1.387326 14 1 0 -2.090095 -2.669372 0.289324 15 1 0 -2.849580 1.892479 0.586652 16 1 0 -0.883957 3.422185 0.491452 17 1 0 1.318286 2.554805 -0.194984 18 6 0 2.997650 -0.163768 0.279511 19 6 0 2.525818 -1.209905 1.293788 20 1 0 1.549994 -0.957345 1.712993 21 1 0 2.445988 -2.196830 0.826140 22 1 0 3.233073 -1.294190 2.122490 23 6 0 4.387825 -0.512646 -0.262265 24 1 0 4.752693 0.252913 -0.951973 25 1 0 5.114168 -0.606532 0.548726 26 1 0 4.369617 -1.465077 -0.801434 27 1 0 3.069028 0.800123 0.797774 28 1 0 1.879946 -0.952708 -1.395153 29 1 0 2.439895 0.693304 -1.619725 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4740411 0.4151956 0.3511844 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 757.1085349984 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 1.49D-06 NBF= 447 NBsUse= 446 1.00D-06 EigRej= 7.45D-07 NBFU= 446 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146496/Gau-2730799.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000145 0.000024 -0.000007 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -542.315727914 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0045 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 -0.000000725 -0.000008635 -0.000019182 2 6 0.000022565 -0.000001098 0.000015640 3 6 -0.000007788 0.000002038 -0.000014059 4 6 0.000023407 -0.000003154 -0.000006004 5 6 -0.000049097 0.000002956 0.000005179 6 6 0.000025615 0.000001776 -0.000026598 7 6 -0.000017366 -0.000001147 0.000031369 8 1 0.000006396 -0.000000026 -0.000002547 9 6 -0.000011488 -0.000002485 0.000042981 10 8 0.000007137 -0.000000131 -0.000024008 11 6 0.000009601 0.000001884 -0.000025063 12 1 -0.000001334 0.000000565 -0.000002773 13 1 -0.000002081 -0.000002888 0.000007586 14 1 -0.000003511 0.000005356 0.000007280 15 1 0.000012872 -0.000000935 -0.000006214 16 1 -0.000008404 0.000000029 0.000000831 17 1 -0.000003302 -0.000001901 0.000003473 18 6 0.000000733 0.000003348 0.000006065 19 6 -0.000001878 0.000002055 0.000000196 20 1 -0.000001418 -0.000001032 -0.000005921 21 1 0.000003350 -0.000001301 0.000003068 22 1 -0.000001260 0.000005550 0.000001445 23 6 -0.000002422 -0.000002048 -0.000001255 24 1 -0.000003520 -0.000003213 -0.000000329 25 1 -0.000000232 0.000006332 0.000003291 26 1 0.000004434 -0.000001066 0.000000458 27 1 -0.000003853 0.000002354 -0.000000827 28 1 0.000005826 0.000000800 0.000002441 29 1 -0.000002257 -0.000003983 0.000003479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049097 RMS 0.000011431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024389 RMS 0.000005316 Search for a local minimum. Step number 13 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 DE= -6.58D-08 DEPred=-3.00D-08 R= 2.19D+00 Trust test= 2.19D+00 RLast= 4.17D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00164 0.00186 0.00257 0.00259 0.00334 Eigenvalues --- 0.00795 0.01887 0.02721 0.02764 0.02771 Eigenvalues --- 0.02809 0.02830 0.02845 0.02854 0.02867 Eigenvalues --- 0.03533 0.03636 0.03898 0.04775 0.05036 Eigenvalues --- 0.05348 0.05373 0.05392 0.05454 0.05500 Eigenvalues --- 0.06991 0.07278 0.09648 0.13076 0.14848 Eigenvalues --- 0.15732 0.15984 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16018 0.16067 0.16102 Eigenvalues --- 0.16437 0.16541 0.16967 0.17521 0.20026 Eigenvalues --- 0.22005 0.22912 0.23546 0.24084 0.25011 Eigenvalues --- 0.25029 0.25837 0.28726 0.29011 0.29356 Eigenvalues --- 0.30133 0.30984 0.31780 0.32044 0.32083 Eigenvalues --- 0.32123 0.32133 0.32141 0.32150 0.32173 Eigenvalues --- 0.32205 0.32328 0.32782 0.33015 0.33240 Eigenvalues --- 0.33299 0.33621 0.35824 0.38877 0.50421 Eigenvalues --- 0.51294 0.53840 0.55497 0.56585 0.59860 Eigenvalues --- 0.97085 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.06218272D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.54764 -0.69071 0.14307 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00032003 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85588 0.00001 -0.00000 0.00002 0.00002 2.85590 R2 2.92253 -0.00001 0.00001 -0.00004 -0.00003 2.92251 R3 2.06970 -0.00001 -0.00000 -0.00001 -0.00001 2.06969 R4 2.06912 -0.00001 -0.00001 -0.00001 -0.00001 2.06910 R5 2.64002 -0.00002 -0.00002 -0.00001 -0.00004 2.63998 R6 2.63563 0.00001 0.00001 0.00001 0.00002 2.63565 R7 2.63026 -0.00000 -0.00001 0.00000 -0.00000 2.63026 R8 2.05058 -0.00000 0.00000 -0.00001 -0.00001 2.05057 R9 2.62005 0.00001 -0.00001 0.00002 0.00002 2.62007 R10 2.04788 -0.00001 -0.00000 -0.00001 -0.00001 2.04786 R11 2.64103 -0.00002 -0.00002 -0.00002 -0.00004 2.64099 R12 2.04491 -0.00001 -0.00000 -0.00001 -0.00001 2.04490 R13 2.64316 -0.00002 -0.00004 -0.00002 -0.00006 2.64310 R14 2.83278 0.00001 0.00005 0.00000 0.00005 2.83283 R15 2.04707 -0.00000 -0.00000 -0.00001 -0.00001 2.04706 R16 2.29802 -0.00002 -0.00002 -0.00001 -0.00004 2.29798 R17 2.86547 0.00000 -0.00001 0.00001 0.00001 2.86548 R18 2.05562 -0.00000 0.00001 -0.00000 0.00001 2.05563 R19 2.06556 -0.00001 -0.00001 -0.00001 -0.00002 2.06554 R20 2.06562 -0.00001 -0.00000 -0.00001 -0.00001 2.06560 R21 2.89430 -0.00000 -0.00001 -0.00000 -0.00001 2.89429 R22 2.89555 -0.00000 -0.00000 -0.00000 -0.00000 2.89555 R23 2.07249 -0.00000 -0.00000 -0.00001 -0.00001 2.07248 R24 2.06297 -0.00001 -0.00000 -0.00001 -0.00001 2.06295 R25 2.06930 -0.00000 -0.00000 -0.00001 -0.00001 2.06929 R26 2.06496 -0.00001 -0.00000 -0.00001 -0.00001 2.06495 R27 2.06569 -0.00000 -0.00000 -0.00001 -0.00001 2.06568 R28 2.06499 -0.00001 -0.00000 -0.00001 -0.00001 2.06498 R29 2.06850 -0.00000 -0.00000 -0.00001 -0.00001 2.06850 A1 2.00434 0.00000 -0.00002 0.00001 -0.00001 2.00433 A2 1.91042 -0.00000 0.00002 -0.00001 0.00001 1.91043 A3 1.90071 -0.00000 0.00000 -0.00001 -0.00001 1.90070 A4 1.89678 0.00000 0.00000 0.00001 0.00002 1.89680 A5 1.88979 0.00000 -0.00001 0.00001 -0.00001 1.88978 A6 1.85605 -0.00000 0.00000 -0.00000 0.00000 1.85605 A7 2.10491 0.00000 -0.00001 0.00001 -0.00000 2.10491 A8 2.11930 -0.00000 0.00001 -0.00002 -0.00001 2.11928 A9 2.05896 0.00000 0.00000 0.00001 0.00002 2.05898 A10 2.11369 -0.00001 -0.00000 -0.00001 -0.00002 2.11367 A11 2.08433 0.00000 -0.00000 0.00001 0.00001 2.08435 A12 2.08515 0.00000 0.00000 0.00000 0.00001 2.08515 A13 2.09804 -0.00000 -0.00000 -0.00000 -0.00001 2.09804 A14 2.09105 0.00001 -0.00000 0.00003 0.00002 2.09108 A15 2.09407 -0.00000 0.00001 -0.00003 -0.00002 2.09405 A16 2.09314 0.00000 -0.00000 0.00001 0.00000 2.09314 A17 2.11956 -0.00001 -0.00002 -0.00006 -0.00009 2.11948 A18 2.07047 0.00001 0.00002 0.00006 0.00008 2.07055 A19 2.07943 0.00000 0.00001 -0.00000 0.00001 2.07944 A20 2.06787 -0.00000 -0.00002 0.00000 -0.00002 2.06785 A21 2.13589 -0.00000 0.00000 0.00000 0.00001 2.13589 A22 2.12308 0.00000 -0.00001 0.00000 -0.00001 2.12308 A23 2.06801 -0.00001 -0.00001 -0.00002 -0.00004 2.06797 A24 2.09209 0.00001 0.00002 0.00002 0.00005 2.09213 A25 2.10570 -0.00000 -0.00000 -0.00000 -0.00001 2.10570 A26 2.07840 -0.00001 -0.00003 -0.00003 -0.00006 2.07834 A27 2.09908 0.00002 0.00004 0.00003 0.00007 2.09915 A28 1.89648 0.00000 0.00002 -0.00000 0.00002 1.89650 A29 1.93674 0.00000 0.00001 0.00001 0.00002 1.93676 A30 1.93651 0.00000 -0.00000 0.00002 0.00001 1.93652 A31 1.90993 -0.00000 -0.00001 -0.00002 -0.00003 1.90990 A32 1.90935 -0.00000 -0.00004 -0.00002 -0.00007 1.90928 A33 1.87462 0.00000 0.00002 0.00002 0.00004 1.87466 A34 1.95760 0.00000 0.00002 -0.00000 0.00002 1.95762 A35 1.92380 0.00000 -0.00000 -0.00000 -0.00001 1.92379 A36 1.87504 -0.00000 -0.00002 0.00000 -0.00002 1.87502 A37 1.93706 -0.00000 -0.00001 -0.00001 -0.00001 1.93705 A38 1.88328 0.00000 0.00000 0.00001 0.00001 1.88329 A39 1.88405 0.00000 0.00001 -0.00000 0.00001 1.88406 A40 1.95158 0.00000 0.00002 0.00001 0.00003 1.95161 A41 1.93398 0.00000 0.00000 0.00001 0.00001 1.93399 A42 1.93426 -0.00000 -0.00001 -0.00001 -0.00002 1.93425 A43 1.88319 -0.00000 0.00000 -0.00001 -0.00001 1.88319 A44 1.88092 -0.00000 -0.00001 0.00000 -0.00001 1.88091 A45 1.87711 0.00000 0.00000 -0.00000 -0.00000 1.87711 A46 1.94600 0.00000 0.00000 0.00001 0.00001 1.94602 A47 1.93929 -0.00000 0.00000 -0.00001 -0.00000 1.93929 A48 1.93605 0.00000 0.00000 0.00001 0.00001 1.93606 A49 1.88239 -0.00000 -0.00001 -0.00001 -0.00001 1.88237 A50 1.87984 -0.00000 -0.00000 -0.00001 -0.00001 1.87983 A51 1.87744 -0.00000 -0.00000 0.00000 0.00000 1.87745 D1 1.30088 0.00000 0.00047 -0.00005 0.00042 1.30130 D2 -1.83429 0.00000 0.00051 -0.00006 0.00045 -1.83384 D3 -2.84366 0.00000 0.00048 -0.00003 0.00045 -2.84321 D4 0.30436 0.00000 0.00052 -0.00005 0.00047 0.30483 D5 -0.82122 0.00000 0.00050 -0.00005 0.00045 -0.82078 D6 2.32679 0.00000 0.00054 -0.00007 0.00047 2.32726 D7 1.11017 0.00000 -0.00006 -0.00004 -0.00010 1.11007 D8 -3.00520 -0.00000 -0.00006 -0.00005 -0.00011 -3.00531 D9 -0.95652 -0.00000 -0.00006 -0.00005 -0.00011 -0.95664 D10 -1.03581 0.00000 -0.00008 -0.00004 -0.00012 -1.03593 D11 1.13201 -0.00000 -0.00008 -0.00005 -0.00013 1.13188 D12 -3.10250 -0.00000 -0.00008 -0.00005 -0.00013 -3.10264 D13 -3.04498 -0.00000 -0.00008 -0.00005 -0.00013 -3.04511 D14 -0.87716 -0.00000 -0.00008 -0.00006 -0.00014 -0.87730 D15 1.17151 -0.00000 -0.00008 -0.00006 -0.00014 1.17137 D16 -3.12858 -0.00000 0.00007 -0.00002 0.00004 -3.12854 D17 0.01958 -0.00000 0.00007 -0.00003 0.00003 0.01961 D18 0.00681 -0.00000 0.00003 -0.00001 0.00002 0.00683 D19 -3.12822 -0.00000 0.00003 -0.00002 0.00001 -3.12821 D20 3.12930 0.00000 -0.00008 0.00002 -0.00006 3.12925 D21 -0.01549 0.00000 -0.00007 0.00003 -0.00004 -0.01552 D22 -0.00603 -0.00000 -0.00004 0.00001 -0.00004 -0.00606 D23 3.13237 0.00000 -0.00003 0.00002 -0.00002 3.13235 D24 -0.00255 0.00000 0.00000 0.00000 0.00001 -0.00255 D25 -3.13831 0.00000 0.00000 0.00001 0.00001 -3.13830 D26 3.13248 0.00000 0.00000 0.00001 0.00002 3.13249 D27 -0.00328 0.00000 0.00000 0.00002 0.00002 -0.00326 D28 -0.00270 0.00000 -0.00002 0.00001 -0.00002 -0.00272 D29 -3.13864 -0.00000 -0.00003 -0.00000 -0.00003 -3.13867 D30 3.13305 -0.00000 -0.00002 -0.00000 -0.00002 3.13302 D31 -0.00289 -0.00000 -0.00003 -0.00001 -0.00004 -0.00292 D32 0.00346 -0.00000 0.00001 -0.00001 0.00000 0.00347 D33 -3.13630 -0.00000 0.00000 -0.00003 -0.00003 -3.13633 D34 3.13956 -0.00000 0.00002 -0.00000 0.00001 3.13957 D35 -0.00021 -0.00000 0.00001 -0.00002 -0.00001 -0.00023 D36 0.00098 0.00000 0.00002 0.00000 0.00002 0.00100 D37 -3.13737 -0.00000 0.00001 -0.00001 0.00000 -3.13737 D38 3.14067 0.00000 0.00003 0.00002 0.00005 3.14073 D39 0.00232 0.00000 0.00002 0.00001 0.00003 0.00236 D40 -0.01004 -0.00000 -0.00037 -0.00003 -0.00040 -0.01044 D41 3.13160 -0.00000 -0.00038 -0.00004 -0.00042 3.13118 D42 3.13344 -0.00000 -0.00038 -0.00005 -0.00043 3.13301 D43 -0.00810 -0.00000 -0.00039 -0.00006 -0.00046 -0.00856 D44 -3.13765 0.00000 0.00018 -0.00000 0.00018 -3.13747 D45 -1.03697 -0.00000 0.00020 -0.00002 0.00017 -1.03680 D46 1.04571 0.00000 0.00022 0.00002 0.00024 1.04595 D47 0.00399 -0.00000 0.00017 -0.00002 0.00016 0.00414 D48 2.10466 -0.00000 0.00019 -0.00004 0.00015 2.10481 D49 -2.09584 0.00000 0.00022 0.00000 0.00022 -2.09562 D50 -1.01352 -0.00000 -0.00007 -0.00009 -0.00016 -1.01369 D51 1.08815 -0.00000 -0.00005 -0.00009 -0.00015 1.08801 D52 -3.11251 -0.00000 -0.00006 -0.00009 -0.00015 -3.11266 D53 3.10924 -0.00000 -0.00007 -0.00009 -0.00016 3.10908 D54 -1.07228 0.00000 -0.00006 -0.00008 -0.00014 -1.07242 D55 1.01025 -0.00000 -0.00006 -0.00009 -0.00015 1.01010 D56 1.04829 -0.00000 -0.00008 -0.00009 -0.00017 1.04812 D57 -3.13322 -0.00000 -0.00007 -0.00009 -0.00015 -3.13337 D58 -1.05070 -0.00000 -0.00007 -0.00009 -0.00016 -1.05085 D59 1.00824 -0.00000 -0.00004 -0.00011 -0.00014 1.00810 D60 3.10876 -0.00000 -0.00004 -0.00012 -0.00016 3.10860 D61 -1.08683 -0.00000 -0.00004 -0.00011 -0.00015 -1.08698 D62 -3.09532 -0.00000 -0.00002 -0.00012 -0.00014 -3.09546 D63 -0.99481 -0.00000 -0.00002 -0.00012 -0.00015 -0.99496 D64 1.09279 -0.00000 -0.00002 -0.00012 -0.00014 1.09265 D65 -1.03484 0.00000 -0.00001 -0.00011 -0.00012 -1.03497 D66 1.06567 -0.00000 -0.00002 -0.00012 -0.00014 1.06554 D67 -3.12992 0.00000 -0.00002 -0.00011 -0.00013 -3.13005 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001697 0.001800 YES RMS Displacement 0.000320 0.001200 YES Predicted change in Energy=-9.014506D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5113 -DE/DX = 0.0 ! ! R2 R(1,18) 1.5465 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0952 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0949 -DE/DX = 0.0 ! ! R5 R(2,3) 1.397 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3947 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3919 -DE/DX = 0.0 ! ! R8 R(3,17) 1.0851 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3865 -DE/DX = 0.0 ! ! R10 R(4,16) 1.0837 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3976 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0821 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3987 -DE/DX = 0.0 ! ! R14 R(6,9) 1.499 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0833 -DE/DX = 0.0 ! ! R16 R(9,10) 1.2161 -DE/DX = 0.0 ! ! R17 R(9,11) 1.5163 -DE/DX = 0.0 ! ! R18 R(11,12) 1.0878 -DE/DX = 0.0 ! ! R19 R(11,13) 1.093 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0931 -DE/DX = 0.0 ! ! R21 R(18,19) 1.5316 -DE/DX = 0.0 ! ! R22 R(18,23) 1.5323 -DE/DX = 0.0 ! ! R23 R(18,27) 1.0967 -DE/DX = 0.0 ! ! R24 R(19,20) 1.0917 -DE/DX = 0.0 ! ! R25 R(19,21) 1.095 -DE/DX = 0.0 ! ! R26 R(19,22) 1.0927 -DE/DX = 0.0 ! ! R27 R(23,24) 1.0931 -DE/DX = 0.0 ! ! R28 R(23,25) 1.0927 -DE/DX = 0.0 ! ! R29 R(23,26) 1.0946 -DE/DX = 0.0 ! ! A1 A(2,1,18) 114.8404 -DE/DX = 0.0 ! ! A2 A(2,1,28) 109.459 -DE/DX = 0.0 ! ! A3 A(2,1,29) 108.9026 -DE/DX = 0.0 ! ! A4 A(18,1,28) 108.6774 -DE/DX = 0.0 ! ! A5 A(18,1,29) 108.2769 -DE/DX = 0.0 ! ! A6 A(28,1,29) 106.3437 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.6026 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.4267 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.9697 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.1053 -DE/DX = 0.0 ! ! A11 A(2,3,17) 119.4235 -DE/DX = 0.0 ! ! A12 A(4,3,17) 119.4702 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2091 -DE/DX = 0.0 ! ! A14 A(3,4,16) 119.8085 -DE/DX = 0.0 ! ! A15 A(5,4,16) 119.9816 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.9282 -DE/DX = 0.0 ! ! A17 A(4,5,15) 121.442 -DE/DX = 0.0 ! ! A18 A(6,5,15) 118.6291 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.1427 -DE/DX = 0.0 ! ! A20 A(5,6,9) 118.48 -DE/DX = 0.0 ! ! A21 A(7,6,9) 122.3772 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.6438 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.4882 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.8678 -DE/DX = 0.0 ! ! A25 A(6,9,10) 120.6479 -DE/DX = 0.0 ! ! A26 A(6,9,11) 119.0834 -DE/DX = 0.0 ! ! A27 A(10,9,11) 120.2687 -DE/DX = 0.0 ! ! A28 A(9,11,12) 108.6603 -DE/DX = 0.0 ! ! A29 A(9,11,13) 110.9668 -DE/DX = 0.0 ! ! A30 A(9,11,14) 110.9539 -DE/DX = 0.0 ! ! A31 A(12,11,13) 109.4307 -DE/DX = 0.0 ! ! A32 A(12,11,14) 109.3977 -DE/DX = 0.0 ! ! A33 A(13,11,14) 107.408 -DE/DX = 0.0 ! ! A34 A(1,18,19) 112.1623 -DE/DX = 0.0 ! ! A35 A(1,18,23) 110.2255 -DE/DX = 0.0 ! ! A36 A(1,18,27) 107.4317 -DE/DX = 0.0 ! ! A37 A(19,18,23) 110.9855 -DE/DX = 0.0 ! ! A38 A(19,18,27) 107.9038 -DE/DX = 0.0 ! ! A39 A(23,18,27) 107.9479 -DE/DX = 0.0 ! ! A40 A(18,19,20) 111.8175 -DE/DX = 0.0 ! ! A41 A(18,19,21) 110.8086 -DE/DX = 0.0 ! ! A42 A(18,19,22) 110.8252 -DE/DX = 0.0 ! ! A43 A(20,19,21) 107.899 -DE/DX = 0.0 ! ! A44 A(20,19,22) 107.7688 -DE/DX = 0.0 ! ! A45 A(21,19,22) 107.5503 -DE/DX = 0.0 ! ! A46 A(18,23,24) 111.4979 -DE/DX = 0.0 ! ! A47 A(18,23,25) 111.113 -DE/DX = 0.0 ! ! A48 A(18,23,26) 110.9274 -DE/DX = 0.0 ! ! A49 A(24,23,25) 107.853 -DE/DX = 0.0 ! ! A50 A(24,23,26) 107.7067 -DE/DX = 0.0 ! ! A51 A(25,23,26) 107.5696 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 74.5348 -DE/DX = 0.0 ! ! D2 D(18,1,2,7) -105.0971 -DE/DX = 0.0 ! ! D3 D(28,1,2,3) -162.9298 -DE/DX = 0.0 ! ! D4 D(28,1,2,7) 17.4383 -DE/DX = 0.0 ! ! D5 D(29,1,2,3) -47.0527 -DE/DX = 0.0 ! ! D6 D(29,1,2,7) 133.3155 -DE/DX = 0.0 ! ! D7 D(2,1,18,19) 63.6078 -DE/DX = 0.0 ! ! D8 D(2,1,18,23) -172.1851 -DE/DX = 0.0 ! ! D9 D(2,1,18,27) -54.8048 -DE/DX = 0.0 ! ! D10 D(28,1,18,19) -59.3477 -DE/DX = 0.0 ! ! D11 D(28,1,18,23) 64.8593 -DE/DX = 0.0 ! ! D12 D(28,1,18,27) -177.7604 -DE/DX = 0.0 ! ! D13 D(29,1,18,19) -174.4648 -DE/DX = 0.0 ! ! D14 D(29,1,18,23) -50.2577 -DE/DX = 0.0 ! ! D15 D(29,1,18,27) 67.1226 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -179.2543 -DE/DX = 0.0 ! ! D17 D(1,2,3,17) 1.1217 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) 0.39 -DE/DX = 0.0 ! ! D19 D(7,2,3,17) -179.234 -DE/DX = 0.0 ! ! D20 D(1,2,7,6) 179.2959 -DE/DX = 0.0 ! ! D21 D(1,2,7,8) -0.8873 -DE/DX = 0.0 ! ! D22 D(3,2,7,6) -0.3454 -DE/DX = 0.0 ! ! D23 D(3,2,7,8) 179.4714 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -0.1462 -DE/DX = 0.0 ! ! D25 D(2,3,4,16) -179.8119 -DE/DX = 0.0 ! ! D26 D(17,3,4,5) 179.4777 -DE/DX = 0.0 ! ! D27 D(17,3,4,16) -0.1881 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -0.1548 -DE/DX = 0.0 ! ! D29 D(3,4,5,15) -179.8306 -DE/DX = 0.0 ! ! D30 D(16,4,5,6) 179.5104 -DE/DX = 0.0 ! ! D31 D(16,4,5,15) -0.1654 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) 0.1984 -DE/DX = 0.0 ! ! D33 D(4,5,6,9) -179.697 -DE/DX = 0.0 ! ! D34 D(15,5,6,7) 179.8834 -DE/DX = 0.0 ! ! D35 D(15,5,6,9) -0.0121 -DE/DX = 0.0 ! ! D36 D(5,6,7,2) 0.0561 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) -179.7582 -DE/DX = 0.0 ! ! D38 D(9,6,7,2) 179.9473 -DE/DX = 0.0 ! ! D39 D(9,6,7,8) 0.133 -DE/DX = 0.0 ! ! D40 D(5,6,9,10) -0.575 -DE/DX = 0.0 ! ! D41 D(5,6,9,11) 179.4275 -DE/DX = 0.0 ! ! D42 D(7,6,9,10) 179.5331 -DE/DX = 0.0 ! ! D43 D(7,6,9,11) -0.4643 -DE/DX = 0.0 ! ! D44 D(6,9,11,12) -179.7742 -DE/DX = 0.0 ! ! D45 D(6,9,11,13) -59.4141 -DE/DX = 0.0 ! ! D46 D(6,9,11,14) 59.9145 -DE/DX = 0.0 ! ! D47 D(10,9,11,12) 0.2284 -DE/DX = 0.0 ! ! D48 D(10,9,11,13) 120.5884 -DE/DX = 0.0 ! ! D49 D(10,9,11,14) -120.083 -DE/DX = 0.0 ! ! D50 D(1,18,19,20) -58.0706 -DE/DX = 0.0 ! ! D51 D(1,18,19,21) 62.3465 -DE/DX = 0.0 ! ! D52 D(1,18,19,22) -178.3335 -DE/DX = 0.0 ! ! D53 D(23,18,19,20) 178.1461 -DE/DX = 0.0 ! ! D54 D(23,18,19,21) -61.4369 -DE/DX = 0.0 ! ! D55 D(23,18,19,22) 57.8831 -DE/DX = 0.0 ! ! D56 D(27,18,19,20) 60.0625 -DE/DX = 0.0 ! ! D57 D(27,18,19,21) -179.5204 -DE/DX = 0.0 ! ! D58 D(27,18,19,22) -60.2005 -DE/DX = 0.0 ! ! D59 D(1,18,23,24) 57.7681 -DE/DX = 0.0 ! ! D60 D(1,18,23,25) 178.1188 -DE/DX = 0.0 ! ! D61 D(1,18,23,26) -62.2709 -DE/DX = 0.0 ! ! D62 D(19,18,23,24) -177.3489 -DE/DX = 0.0 ! ! D63 D(19,18,23,25) -56.9982 -DE/DX = 0.0 ! ! D64 D(19,18,23,26) 62.6121 -DE/DX = 0.0 ! ! D65 D(27,18,23,24) -59.2921 -DE/DX = 0.0 ! ! D66 D(27,18,23,25) 61.0586 -DE/DX = 0.0 ! ! D67 D(27,18,23,26) -179.3312 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107875 -0.073222 -0.040938 2 6 0 -0.070447 -0.057304 1.469783 3 6 0 1.148316 -0.097651 2.151477 4 6 0 1.194419 -0.098977 3.542586 5 6 0 0.020767 -0.056860 4.279520 6 6 0 -1.212729 -0.009653 3.624181 7 6 0 -1.241541 -0.009939 2.225776 8 1 0 -2.190964 0.030348 1.705750 9 6 0 -2.460879 0.042017 4.452781 10 8 0 -2.399547 0.032255 5.667253 11 6 0 -3.806046 0.106794 3.755913 12 1 0 -4.588012 0.141881 4.511281 13 1 0 -3.874790 0.993115 3.119937 14 1 0 -3.957648 -0.766885 3.116756 15 1 0 0.033443 -0.054331 5.361564 16 1 0 2.151635 -0.127581 4.049836 17 1 0 2.074498 -0.122266 1.586618 18 6 0 0.196418 -1.446447 -0.683933 19 6 0 -0.851915 -2.501122 -0.317264 20 1 0 -0.929601 -2.637502 0.763069 21 1 0 -1.839965 -2.214272 -0.692181 22 1 0 -0.600294 -3.468716 -0.758295 23 6 0 0.322306 -1.303250 -2.204285 24 1 0 1.101312 -0.586143 -2.475969 25 1 0 0.570249 -2.259915 -2.670559 26 1 0 -0.618111 -0.955517 -2.643441 27 1 0 1.164668 -1.784033 -0.294954 28 1 0 -1.091044 0.265088 -0.385136 29 1 0 0.618305 0.652566 -0.421419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511268 0.000000 3 C 2.526914 1.397039 0.000000 4 C 3.812909 2.428608 1.391873 0.000000 5 C 4.322403 2.811217 2.408650 1.386472 0.000000 6 C 3.828556 2.438957 2.784086 2.410186 1.397572 7 C 2.535191 1.394715 2.392620 2.770527 2.411117 8 H 2.720461 2.135405 3.371327 3.853765 3.394650 9 C 5.073797 3.823912 4.282732 3.769554 2.489651 10 O 6.151937 4.801196 4.996487 4.177083 2.791355 11 C 5.303297 4.382696 5.211691 5.009242 3.865934 12 H 6.390665 5.449659 6.207375 5.867954 4.618880 13 H 5.031685 4.277782 5.230610 5.202709 4.197910 14 H 5.027221 4.280929 5.239323 5.212603 4.205228 15 H 5.404383 3.893169 3.398452 2.158365 1.082122 16 H 4.673625 3.405769 2.147396 1.083690 2.144378 17 H 2.722884 2.149107 1.085120 2.144969 3.387301 18 C 1.546539 2.576708 3.280992 4.546993 5.157292 19 C 2.554339 3.126735 3.984003 4.985602 5.278864 20 H 2.810194 2.809806 3.563181 4.322186 4.464117 21 H 2.829903 3.529560 4.636410 5.622741 5.730145 22 H 3.505204 4.108868 4.784191 5.750975 6.116049 23 C 2.525489 3.899412 4.594391 5.936109 6.609398 24 H 2.766694 4.149897 4.653395 6.038957 6.861803 25 H 3.486601 4.733330 5.316162 6.607754 7.311565 26 H 2.794961 4.245625 5.181451 6.502758 7.010216 27 H 2.147269 2.760687 2.971392 4.191302 5.021697 28 H 1.095238 2.141559 3.403045 4.558825 4.806119 29 H 1.094930 2.134231 2.731947 4.075544 4.791572 6 7 8 9 10 6 C 0.000000 7 C 1.398702 0.000000 8 H 2.153816 1.083260 0.000000 9 C 1.499042 2.539495 2.760284 0.000000 10 O 2.363141 3.631325 3.966990 1.216059 0.000000 11 C 2.599271 2.988584 2.611035 1.516343 2.374240 12 H 3.493200 4.055299 3.691786 2.130280 2.477432 13 H 2.889010 2.956289 2.400441 2.163379 3.096516 14 H 2.892311 2.957034 2.397434 2.163239 3.093758 15 H 2.138560 3.385369 4.280202 2.656466 2.453646 16 H 3.393233 3.854177 4.937392 4.633186 4.832685 17 H 3.869135 3.378943 4.269854 5.367636 6.057436 18 C 4.754988 3.549322 3.686611 5.971815 7.018771 19 C 4.676814 3.581180 3.506277 5.640004 6.680389 20 H 3.895088 3.023393 3.097920 4.810260 5.774025 21 H 4.887203 3.705627 3.303271 5.652169 6.767749 22 H 5.616608 4.612919 4.565655 6.553040 7.535368 23 C 6.164475 4.872752 4.835638 7.339782 8.435234 24 H 6.549729 5.284636 5.357790 7.816096 8.885409 25 H 6.918558 5.684986 5.658771 8.076422 9.142912 26 H 6.366421 4.999205 4.728770 7.399137 8.556684 27 H 4.915288 3.910413 4.307559 6.246601 7.179863 28 H 4.020561 2.629667 2.374180 5.033055 6.196596 29 H 4.489778 3.302360 3.578268 5.797583 6.823792 11 12 13 14 15 11 C 0.000000 12 H 1.087788 0.000000 13 H 1.093050 1.780203 0.000000 14 H 1.093078 1.779864 1.761952 0.000000 15 H 4.164823 4.703118 4.625616 4.634188 0.000000 16 H 5.969530 6.760797 6.199877 6.213106 2.492536 17 H 6.272090 7.280966 6.244131 6.256488 4.291939 18 C 6.176124 7.239047 6.082403 5.671270 6.205851 19 C 5.667353 6.652724 5.758630 4.944254 6.246578 20 H 4.976165 5.929421 5.235489 4.267097 5.361566 21 H 5.388726 6.338710 5.381459 4.592115 6.694986 22 H 6.590842 7.530388 6.758029 5.795493 7.036499 23 C 7.386169 8.443842 7.157951 6.849758 7.673677 24 H 7.962329 9.039916 7.653092 7.543495 7.927805 25 H 8.127289 9.162702 7.991897 7.498267 8.346722 26 H 7.227944 8.255571 6.900700 6.660928 8.081879 27 H 6.685264 7.739662 6.691052 6.237986 6.022270 28 H 4.954249 6.018211 4.534843 4.641727 5.864389 29 H 6.109244 7.190137 5.731063 5.955911 5.855311 16 17 18 19 20 16 H 0.000000 17 H 2.464431 0.000000 18 C 5.288747 3.230486 0.000000 19 C 5.807458 4.224644 1.531597 0.000000 20 H 5.157185 4.003656 2.186400 1.091675 0.000000 21 H 6.540174 4.989232 2.176345 1.095029 1.767947 22 H 6.469499 4.883836 2.174823 1.092731 1.764627 23 C 6.621380 4.340029 1.532262 2.524786 3.486071 24 H 6.625676 4.203199 2.184113 3.484573 4.338669 25 H 7.225741 4.995585 2.179028 2.760205 3.765890 26 H 7.290880 5.083094 2.178105 2.802617 3.811877 27 H 4.753434 2.670126 1.096712 2.140402 2.496755 28 H 5.508006 3.749468 2.162449 2.777356 3.125614 29 H 4.790809 2.598668 2.157025 3.481113 3.824078 21 22 23 24 25 21 H 0.000000 22 H 1.764875 0.000000 23 C 2.791386 2.762485 0.000000 24 H 3.805760 3.762326 1.093117 0.000000 25 H 3.118524 2.547180 1.092746 1.766750 0.000000 26 H 2.623891 3.141698 1.094605 1.766607 1.764763 27 H 3.061162 2.483532 2.141559 2.489133 2.494654 28 H 2.608138 3.784359 2.786853 3.146840 3.789287 29 H 3.786181 4.310851 2.662977 2.447217 3.680148 26 27 28 29 26 H 0.000000 27 H 3.062700 0.000000 28 H 2.610265 3.048814 0.000000 29 H 3.008660 2.500304 1.753092 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 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 1.997409 0.010423 -0.887091 2 6 0 0.638889 0.536696 -0.485356 3 6 0 0.468358 1.881783 -0.148640 4 6 0 -0.774830 2.374301 0.237654 5 6 0 -1.873464 1.530271 0.291711 6 6 0 -1.733640 0.181269 -0.045707 7 6 0 -0.477269 -0.297842 -0.430874 8 1 0 -0.356394 -1.340503 -0.698642 9 6 0 -2.944215 -0.700569 0.017482 10 8 0 -4.020040 -0.252568 0.364893 11 6 0 -2.810843 -2.163534 -0.358341 12 1 0 -3.783871 -2.639101 -0.256682 13 1 0 -2.458596 -2.272478 -1.387326 14 1 0 -2.090095 -2.669372 0.289324 15 1 0 -2.849580 1.892479 0.586652 16 1 0 -0.883957 3.422185 0.491452 17 1 0 1.318286 2.554805 -0.194984 18 6 0 2.997650 -0.163768 0.279511 19 6 0 2.525818 -1.209905 1.293788 20 1 0 1.549994 -0.957345 1.712993 21 1 0 2.445988 -2.196830 0.826140 22 1 0 3.233073 -1.294190 2.122490 23 6 0 4.387825 -0.512646 -0.262265 24 1 0 4.752693 0.252913 -0.951973 25 1 0 5.114168 -0.606532 0.548726 26 1 0 4.369617 -1.465077 -0.801434 27 1 0 3.069028 0.800123 0.797774 28 1 0 1.879946 -0.952708 -1.395153 29 1 0 2.439895 0.693304 -1.619725 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4740411 0.4151956 0.3511844 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) (A) (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 -- -19.11160 -10.26383 -10.19221 -10.18916 -10.18729 Alpha occ. eigenvalues -- -10.18621 -10.18405 -10.18381 -10.18103 -10.17954 Alpha occ. eigenvalues -- -10.17542 -10.16427 -10.16182 -1.04589 -0.87667 Alpha occ. eigenvalues -- -0.82222 -0.78110 -0.76881 -0.73756 -0.69366 Alpha occ. eigenvalues -- -0.68980 -0.63990 -0.60719 -0.57787 -0.54195 Alpha occ. eigenvalues -- -0.51853 -0.48986 -0.47087 -0.46375 -0.45262 Alpha occ. eigenvalues -- -0.44978 -0.44697 -0.44022 -0.42608 -0.40075 Alpha occ. eigenvalues -- -0.39814 -0.39286 -0.38725 -0.38302 -0.36773 Alpha occ. eigenvalues -- -0.36295 -0.35807 -0.34142 -0.33647 -0.33451 Alpha occ. eigenvalues -- -0.26990 -0.25803 -0.25780 Alpha virt. eigenvalues -- -0.06730 -0.02333 -0.00588 0.00513 0.01081 Alpha virt. eigenvalues -- 0.01560 0.02670 0.02862 0.03276 0.03434 Alpha virt. eigenvalues -- 0.04364 0.04840 0.05455 0.05623 0.05748 Alpha virt. eigenvalues -- 0.06875 0.07176 0.07576 0.08245 0.08601 Alpha virt. eigenvalues -- 0.09227 0.09431 0.09786 0.10275 0.10708 Alpha virt. eigenvalues -- 0.11456 0.12226 0.12377 0.12488 0.13174 Alpha virt. eigenvalues -- 0.13720 0.14466 0.14925 0.15754 0.15952 Alpha virt. eigenvalues -- 0.16107 0.16511 0.17250 0.17325 0.18345 Alpha virt. eigenvalues -- 0.18545 0.18876 0.19219 0.19560 0.19756 Alpha virt. eigenvalues -- 0.20610 0.20680 0.20908 0.21584 0.22154 Alpha virt. eigenvalues -- 0.22770 0.22785 0.22913 0.23428 0.24019 Alpha virt. eigenvalues -- 0.24202 0.24700 0.25538 0.25744 0.26436 Alpha virt. eigenvalues -- 0.26582 0.27028 0.27396 0.27626 0.28455 Alpha virt. eigenvalues -- 0.28599 0.29318 0.29482 0.30075 0.30753 Alpha virt. eigenvalues -- 0.31367 0.32104 0.32673 0.33467 0.34051 Alpha virt. eigenvalues -- 0.34823 0.35634 0.37662 0.37940 0.39066 Alpha virt. eigenvalues -- 0.40763 0.41511 0.41813 0.42723 0.43814 Alpha virt. eigenvalues -- 0.45816 0.46334 0.47373 0.47565 0.48737 Alpha virt. eigenvalues -- 0.50192 0.50693 0.50924 0.51805 0.52229 Alpha virt. eigenvalues -- 0.53211 0.53874 0.54552 0.55037 0.55793 Alpha virt. eigenvalues -- 0.56357 0.57133 0.58102 0.58361 0.59001 Alpha virt. eigenvalues -- 0.59486 0.60285 0.60798 0.60854 0.61776 Alpha virt. eigenvalues -- 0.62746 0.62976 0.63344 0.63992 0.65063 Alpha virt. eigenvalues -- 0.65787 0.65998 0.66062 0.67724 0.68330 Alpha virt. eigenvalues -- 0.68753 0.69351 0.70075 0.70826 0.71127 Alpha virt. eigenvalues -- 0.71860 0.72174 0.73038 0.73603 0.74681 Alpha virt. eigenvalues -- 0.74827 0.75449 0.76530 0.76630 0.77297 Alpha virt. eigenvalues -- 0.79301 0.79872 0.81720 0.82769 0.83071 Alpha virt. eigenvalues -- 0.83865 0.84471 0.85289 0.85434 0.85752 Alpha virt. eigenvalues -- 0.86660 0.87761 0.89389 0.91307 0.91662 Alpha virt. eigenvalues -- 0.94043 0.95059 0.96459 0.97350 0.99616 Alpha virt. eigenvalues -- 1.01103 1.02345 1.02957 1.04662 1.06360 Alpha virt. eigenvalues -- 1.07252 1.07670 1.08634 1.10847 1.11987 Alpha virt. eigenvalues -- 1.12296 1.13728 1.14229 1.16489 1.17197 Alpha virt. eigenvalues -- 1.17671 1.18352 1.20477 1.21452 1.21689 Alpha virt. eigenvalues -- 1.22447 1.23700 1.24522 1.25334 1.26792 Alpha virt. eigenvalues -- 1.27506 1.29532 1.30608 1.31084 1.31955 Alpha virt. eigenvalues -- 1.33278 1.34656 1.35596 1.36009 1.37225 Alpha virt. eigenvalues -- 1.37455 1.39043 1.40385 1.40940 1.41941 Alpha virt. eigenvalues -- 1.44867 1.44921 1.46860 1.48178 1.49794 Alpha virt. eigenvalues -- 1.51047 1.52272 1.53666 1.54421 1.58821 Alpha virt. eigenvalues -- 1.60810 1.63748 1.64736 1.67165 1.70572 Alpha virt. eigenvalues -- 1.71102 1.71825 1.72697 1.75047 1.76027 Alpha virt. eigenvalues -- 1.77943 1.79799 1.80785 1.81982 1.83839 Alpha virt. eigenvalues -- 1.85668 1.86456 1.90074 1.91285 1.93363 Alpha virt. eigenvalues -- 1.95799 1.97088 1.97863 1.99610 2.00312 Alpha virt. eigenvalues -- 2.03570 2.08068 2.12431 2.13823 2.15453 Alpha virt. eigenvalues -- 2.18796 2.20802 2.22160 2.23658 2.24808 Alpha virt. eigenvalues -- 2.25382 2.28475 2.28789 2.30540 2.31875 Alpha virt. eigenvalues -- 2.33576 2.34273 2.37457 2.37805 2.38170 Alpha virt. eigenvalues -- 2.38961 2.40148 2.40974 2.42504 2.45251 Alpha virt. eigenvalues -- 2.47137 2.50356 2.51486 2.55186 2.59902 Alpha virt. eigenvalues -- 2.60403 2.62696 2.64011 2.65346 2.65763 Alpha virt. eigenvalues -- 2.68593 2.69310 2.71393 2.72459 2.75381 Alpha virt. eigenvalues -- 2.75775 2.76152 2.78302 2.78948 2.81453 Alpha virt. eigenvalues -- 2.82702 2.83869 2.85502 2.87387 2.89244 Alpha virt. eigenvalues -- 2.89313 2.90819 2.92525 2.96088 2.99651 Alpha virt. eigenvalues -- 3.00005 3.02879 3.06773 3.08498 3.09882 Alpha virt. eigenvalues -- 3.10843 3.12167 3.15390 3.17186 3.18680 Alpha virt. eigenvalues -- 3.19360 3.21235 3.23310 3.24729 3.27197 Alpha virt. eigenvalues -- 3.28156 3.28702 3.29470 3.30531 3.31550 Alpha virt. eigenvalues -- 3.32707 3.34049 3.35519 3.36264 3.37668 Alpha virt. eigenvalues -- 3.39527 3.42382 3.42551 3.44380 3.45186 Alpha virt. eigenvalues -- 3.46522 3.47871 3.49614 3.50386 3.51419 Alpha virt. eigenvalues -- 3.51809 3.53443 3.53673 3.55342 3.56643 Alpha virt. eigenvalues -- 3.56983 3.60319 3.61123 3.62144 3.62604 Alpha virt. eigenvalues -- 3.63417 3.64143 3.65320 3.65831 3.68279 Alpha virt. eigenvalues -- 3.69269 3.70495 3.72115 3.73403 3.74457 Alpha virt. eigenvalues -- 3.76587 3.77384 3.79284 3.80942 3.83322 Alpha virt. eigenvalues -- 3.85395 3.86722 3.87792 3.88846 3.92622 Alpha virt. eigenvalues -- 3.94271 3.95312 3.98429 4.02122 4.04780 Alpha virt. eigenvalues -- 4.06410 4.14515 4.16907 4.19533 4.20865 Alpha virt. eigenvalues -- 4.21496 4.24198 4.25210 4.27410 4.28111 Alpha virt. eigenvalues -- 4.30491 4.33971 4.36564 4.42574 4.49920 Alpha virt. eigenvalues -- 4.52045 4.57773 4.63681 4.69283 4.86938 Alpha virt. eigenvalues -- 4.93495 5.08401 5.30786 5.41003 6.05451 Alpha virt. eigenvalues -- 6.81946 6.88074 7.05583 7.25633 7.30063 Alpha virt. eigenvalues -- 23.69112 23.84573 23.93972 23.96715 24.00610 Alpha virt. eigenvalues -- 24.02901 24.03849 24.08495 24.12556 24.15621 Alpha virt. eigenvalues -- 24.19609 24.23874 50.05700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.506036 -0.731567 0.239239 -0.032226 0.291128 -0.119676 2 C -0.731567 6.617453 -0.435224 0.350545 -0.197813 -0.617597 3 C 0.239239 -0.435224 7.172073 -0.449221 -0.004602 -0.484195 4 C -0.032226 0.350545 -0.449221 6.190955 -0.050406 0.060256 5 C 0.291128 -0.197813 -0.004602 -0.050406 6.990390 0.327519 6 C -0.119676 -0.617597 -0.484195 0.060256 0.327519 7.447488 7 C -1.994572 0.661705 -0.147083 -0.076324 -1.324780 -0.168792 8 H 0.014706 -0.032979 0.020016 -0.004619 0.030135 -0.068718 9 C -0.146046 -0.167813 0.209274 -0.038384 -0.652574 -1.147975 10 O 0.006047 0.023717 -0.013278 0.028426 0.183868 -0.036569 11 C 0.032138 0.070361 -0.021258 -0.003534 -0.063616 0.087667 12 H -0.000378 -0.005060 -0.000580 0.002231 -0.000800 -0.014132 13 H 0.001721 -0.000066 -0.001371 0.000122 0.007702 -0.011149 14 H 0.002029 0.012078 0.000945 -0.000675 0.004930 -0.009642 15 H 0.001238 0.004804 0.030540 -0.090667 0.463637 -0.073635 16 H 0.004021 0.028829 -0.072775 0.440856 -0.076556 0.016798 17 H -0.041659 -0.013933 0.429240 -0.085278 0.007963 0.011064 18 C -0.717379 0.336261 -0.201498 0.017555 -0.013599 0.073718 19 C -0.259107 0.093499 0.045374 -0.026203 0.003406 -0.020271 20 H -0.043121 0.006787 0.008679 -0.003184 0.004196 -0.005714 21 H 0.012655 -0.009516 -0.002538 0.001777 -0.001421 0.001517 22 H 0.028783 0.003013 0.003907 0.000380 -0.000102 -0.002876 23 C 0.441952 -0.217398 0.036494 0.014194 0.003842 -0.005496 24 H 0.015154 -0.025519 0.009114 -0.001228 0.000401 -0.000154 25 H 0.008955 0.009395 -0.000446 -0.000141 -0.000015 0.000571 26 H -0.021589 -0.003269 -0.003522 0.000305 -0.000193 -0.000672 27 H 0.005048 -0.027188 0.007108 -0.000089 -0.000671 0.002084 28 H 0.584034 -0.147465 0.052503 -0.008767 0.009769 0.015165 29 H 0.363303 -0.002744 -0.031378 0.004990 -0.004436 0.005129 7 8 9 10 11 12 1 C -1.994572 0.014706 -0.146046 0.006047 0.032138 -0.000378 2 C 0.661705 -0.032979 -0.167813 0.023717 0.070361 -0.005060 3 C -0.147083 0.020016 0.209274 -0.013278 -0.021258 -0.000580 4 C -0.076324 -0.004619 -0.038384 0.028426 -0.003534 0.002231 5 C -1.324780 0.030135 -0.652574 0.183868 -0.063616 -0.000800 6 C -0.168792 -0.068718 -1.147975 -0.036569 0.087667 -0.014132 7 C 8.113577 0.370287 1.231468 -0.196577 -0.128183 -0.004522 8 H 0.370287 0.584590 0.007074 0.000297 -0.016003 0.000074 9 C 1.231468 0.007074 6.606776 0.176016 -0.278470 -0.031407 10 O -0.196577 0.000297 0.176016 8.283294 -0.004522 0.004149 11 C -0.128183 -0.016003 -0.278470 -0.004522 5.601114 0.434314 12 H -0.004522 0.000074 -0.031407 0.004149 0.434314 0.509171 13 H 0.011578 -0.000470 -0.029726 0.002571 0.387090 -0.021660 14 H 0.005988 -0.001653 -0.040662 0.002451 0.391298 -0.021662 15 H 0.009577 -0.000409 -0.010410 0.007252 0.004656 -0.000022 16 H -0.005199 0.000123 -0.000002 0.000191 -0.000044 -0.000001 17 H 0.030958 -0.000454 0.002254 0.000009 0.000086 -0.000000 18 C 0.389776 -0.000937 -0.003340 -0.000049 -0.002171 0.000024 19 C 0.108462 -0.001055 0.004235 0.000037 0.001564 -0.000037 20 H 0.016215 -0.000365 -0.000323 0.000016 -0.000180 -0.000001 21 H -0.009827 0.000050 0.000045 0.000001 0.000053 0.000000 22 H -0.008627 0.000016 0.000098 -0.000000 -0.000009 0.000000 23 C -0.148636 0.000738 -0.003344 0.000005 -0.000067 0.000002 24 H -0.001644 0.000003 -0.000047 -0.000000 0.000009 0.000000 25 H 0.003216 0.000006 0.000026 -0.000000 0.000000 0.000000 26 H -0.001569 0.000023 0.000029 0.000000 -0.000018 -0.000000 27 H -0.016476 0.000098 0.000529 0.000000 -0.000024 -0.000000 28 H -0.083574 0.006389 -0.000257 -0.000002 0.000105 0.000001 29 H 0.021258 0.000006 0.000272 -0.000001 -0.000059 -0.000000 13 14 15 16 17 18 1 C 0.001721 0.002029 0.001238 0.004021 -0.041659 -0.717379 2 C -0.000066 0.012078 0.004804 0.028829 -0.013933 0.336261 3 C -0.001371 0.000945 0.030540 -0.072775 0.429240 -0.201498 4 C 0.000122 -0.000675 -0.090667 0.440856 -0.085278 0.017555 5 C 0.007702 0.004930 0.463637 -0.076556 0.007963 -0.013599 6 C -0.011149 -0.009642 -0.073635 0.016798 0.011064 0.073718 7 C 0.011578 0.005988 0.009577 -0.005199 0.030958 0.389776 8 H -0.000470 -0.001653 -0.000409 0.000123 -0.000454 -0.000937 9 C -0.029726 -0.040662 -0.010410 -0.000002 0.002254 -0.003340 10 O 0.002571 0.002451 0.007252 0.000191 0.000009 -0.000049 11 C 0.387090 0.391298 0.004656 -0.000044 0.000086 -0.002171 12 H -0.021660 -0.021662 -0.000022 -0.000001 -0.000000 0.000024 13 H 0.546958 -0.033240 0.000000 -0.000001 -0.000000 -0.000508 14 H -0.033240 0.547458 0.000002 -0.000001 0.000001 0.000842 15 H 0.000000 0.000002 0.532860 -0.005225 -0.000372 -0.000180 16 H -0.000001 -0.000001 -0.005225 0.585073 -0.006036 0.000093 17 H -0.000000 0.000001 -0.000372 -0.006036 0.581852 -0.008124 18 C -0.000508 0.000842 -0.000180 0.000093 -0.008124 5.419516 19 C 0.000261 -0.000804 0.000012 -0.000003 0.003511 0.279147 20 H 0.000005 -0.000023 0.000001 -0.000002 -0.000036 -0.011378 21 H 0.000002 0.000010 0.000000 -0.000000 0.000007 -0.052068 22 H -0.000000 -0.000001 -0.000000 0.000000 0.000002 -0.047015 23 C -0.000045 0.000092 -0.000000 0.000005 -0.003282 -0.056328 24 H 0.000000 -0.000000 -0.000000 0.000000 0.000047 -0.056547 25 H 0.000000 0.000000 -0.000000 0.000000 0.000023 -0.035407 26 H -0.000000 -0.000000 0.000000 0.000000 0.000003 -0.003595 27 H -0.000000 -0.000000 0.000000 0.000028 0.001506 0.388554 28 H -0.000019 -0.000022 -0.000003 0.000025 -0.000092 -0.092986 29 H -0.000002 0.000001 -0.000003 -0.000032 0.002281 -0.029931 19 20 21 22 23 24 1 C -0.259107 -0.043121 0.012655 0.028783 0.441952 0.015154 2 C 0.093499 0.006787 -0.009516 0.003013 -0.217398 -0.025519 3 C 0.045374 0.008679 -0.002538 0.003907 0.036494 0.009114 4 C -0.026203 -0.003184 0.001777 0.000380 0.014194 -0.001228 5 C 0.003406 0.004196 -0.001421 -0.000102 0.003842 0.000401 6 C -0.020271 -0.005714 0.001517 -0.002876 -0.005496 -0.000154 7 C 0.108462 0.016215 -0.009827 -0.008627 -0.148636 -0.001644 8 H -0.001055 -0.000365 0.000050 0.000016 0.000738 0.000003 9 C 0.004235 -0.000323 0.000045 0.000098 -0.003344 -0.000047 10 O 0.000037 0.000016 0.000001 -0.000000 0.000005 -0.000000 11 C 0.001564 -0.000180 0.000053 -0.000009 -0.000067 0.000009 12 H -0.000037 -0.000001 0.000000 0.000000 0.000002 0.000000 13 H 0.000261 0.000005 0.000002 -0.000000 -0.000045 0.000000 14 H -0.000804 -0.000023 0.000010 -0.000001 0.000092 -0.000000 15 H 0.000012 0.000001 0.000000 -0.000000 -0.000000 -0.000000 16 H -0.000003 -0.000002 -0.000000 0.000000 0.000005 0.000000 17 H 0.003511 -0.000036 0.000007 0.000002 -0.003282 0.000047 18 C 0.279147 -0.011378 -0.052068 -0.047015 -0.056328 -0.056547 19 C 5.321267 0.401694 0.421991 0.409628 -0.202605 0.010761 20 H 0.401694 0.549303 -0.031572 -0.025685 0.007359 -0.000376 21 H 0.421991 -0.031572 0.567118 -0.031620 0.004112 -0.000293 22 H 0.409628 -0.025685 -0.031620 0.569564 -0.011996 0.000092 23 C -0.202605 0.007359 0.004112 -0.011996 5.471383 0.426422 24 H 0.010761 -0.000376 -0.000293 0.000092 0.426422 0.570521 25 H -0.010369 0.000035 -0.000455 0.003351 0.401261 -0.027080 26 H -0.008323 -0.000148 0.003882 -0.000489 0.408730 -0.032748 27 H -0.039157 -0.004758 0.008567 -0.006460 -0.024022 -0.006961 28 H -0.003174 0.000272 0.001950 -0.000124 0.005543 -0.000630 29 H 0.009866 0.000019 -0.000177 -0.000328 -0.006173 0.003931 25 26 27 28 29 1 C 0.008955 -0.021589 0.005048 0.584034 0.363303 2 C 0.009395 -0.003269 -0.027188 -0.147465 -0.002744 3 C -0.000446 -0.003522 0.007108 0.052503 -0.031378 4 C -0.000141 0.000305 -0.000089 -0.008767 0.004990 5 C -0.000015 -0.000193 -0.000671 0.009769 -0.004436 6 C 0.000571 -0.000672 0.002084 0.015165 0.005129 7 C 0.003216 -0.001569 -0.016476 -0.083574 0.021258 8 H 0.000006 0.000023 0.000098 0.006389 0.000006 9 C 0.000026 0.000029 0.000529 -0.000257 0.000272 10 O -0.000000 0.000000 0.000000 -0.000002 -0.000001 11 C 0.000000 -0.000018 -0.000024 0.000105 -0.000059 12 H 0.000000 -0.000000 -0.000000 0.000001 -0.000000 13 H 0.000000 -0.000000 -0.000000 -0.000019 -0.000002 14 H 0.000000 -0.000000 -0.000000 -0.000022 0.000001 15 H -0.000000 0.000000 0.000000 -0.000003 -0.000003 16 H 0.000000 0.000000 0.000028 0.000025 -0.000032 17 H 0.000023 0.000003 0.001506 -0.000092 0.002281 18 C -0.035407 -0.003595 0.388554 -0.092986 -0.029931 19 C -0.010369 -0.008323 -0.039157 -0.003174 0.009866 20 H 0.000035 -0.000148 -0.004758 0.000272 0.000019 21 H -0.000455 0.003882 0.008567 0.001950 -0.000177 22 H 0.003351 -0.000489 -0.006460 -0.000124 -0.000328 23 C 0.401261 0.408730 -0.024022 0.005543 -0.006173 24 H -0.027080 -0.032748 -0.006961 -0.000630 0.003931 25 H 0.567408 -0.032168 -0.006758 -0.000242 -0.000004 26 H -0.032168 0.564261 0.008657 0.004387 -0.000018 27 H -0.006758 0.008657 0.647367 0.008900 -0.007594 28 H -0.000242 0.004387 0.008900 0.571923 -0.034165 29 H -0.000004 -0.000018 -0.007594 -0.034165 0.591117 Mulliken charges: 1 1 C -0.450868 2 C 0.416703 3 C -0.395538 4 C -0.241646 5 C 0.062698 6 C 0.738289 7 C -0.657680 8 H 0.093028 9 C 0.312685 10 O -0.467347 11 C -0.492296 12 H 0.150294 13 H 0.140248 14 H 0.140260 15 H 0.126349 16 H 0.089832 17 H 0.088458 18 C 0.427556 19 C -0.543608 20 H 0.132286 21 H 0.115751 22 H 0.116497 23 C -0.542741 24 H 0.116772 25 H 0.118839 26 H 0.118044 27 H 0.061710 28 H 0.110556 29 H 0.114872 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.225441 2 C 0.416703 3 C -0.307080 4 C -0.151814 5 C 0.189047 6 C 0.738289 7 C -0.564652 9 C 0.312685 10 O -0.467347 11 C -0.061495 18 C 0.489266 19 C -0.179075 23 C -0.189087 Electronic spatial extent (au): = 3246.4765 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5846 Y= -0.5353 Z= -0.7487 Tot= 3.7009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -94.4066 YY= -73.1518 ZZ= -81.9430 XY= 2.8016 XZ= 2.3498 YZ= 1.9233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.2395 YY= 10.0153 ZZ= 1.2242 XY= 2.8016 XZ= 2.3498 YZ= 1.9233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 72.6082 YYY= 6.0981 ZZZ= 1.1052 XYY= -14.0858 XXY= -0.8199 XXZ= -9.1680 XZZ= -2.1921 YZZ= -4.5226 YYZ= 1.8407 XYZ= -4.6416 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3667.5928 YYYY= -873.1050 ZZZZ= -290.3521 XXXY= 23.2384 XXXZ= 62.4512 YYYX= 16.6880 YYYZ= 16.6167 ZZZX= 0.1136 ZZZY= 1.4773 XXYY= -658.2967 XXZZ= -586.9282 YYZZ= -208.0975 XXYZ= 7.1410 YYXZ= -11.5140 ZZXY= 6.5794 N-N= 7.571085349984D+02 E-N=-2.774009730606D+03 KE= 5.399041330201D+02 B after Tr= 0.014035 0.017458 -0.036023 Rot= 0.999987 -0.000733 -0.000193 -0.004977 Ang= -0.58 deg. Final structure in terms of initial Z-matrix: 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,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 H,7,B7,6,A6,5,D5,0 C,6,B8,5,A7,4,D6,0 O,9,B9,6,A8,5,D7,0 C,9,B10,6,A9,5,D8,0 H,11,B11,9,A10,6,D9,0 H,11,B12,9,A11,6,D10,0 H,11,B13,9,A12,6,D11,0 H,5,B14,4,A13,3,D12,0 H,4,B15,3,A14,2,D13,0 H,3,B16,2,A15,7,D14,0 C,1,B17,2,A16,3,D15,0 C,18,B18,1,A17,2,D16,0 H,19,B19,18,A18,1,D17,0 H,19,B20,18,A19,1,D18,0 H,19,B21,18,A20,1,D19,0 C,18,B22,1,A21,2,D20,0 H,23,B23,18,A22,1,D21,0 H,23,B24,18,A23,1,D22,0 H,23,B25,18,A24,1,D23,0 H,18,B26,1,A25,2,D24,0 H,1,B27,2,A26,3,D25,0 H,1,B28,2,A27,3,D26,0 Variables: B1=1.51126811 B2=1.39703905 B3=1.39187347 B4=1.38647177 B5=1.39757213 B6=1.39870236 B7=1.08326048 B8=1.49904154 B9=1.21605895 B10=1.51634314 B11=1.08778753 B12=1.09304955 B13=1.09307791 B14=1.08212193 B15=1.08368954 B16=1.08511987 B17=1.54653875 B18=1.53159663 B19=1.0916745 B20=1.0950287 B21=1.09273063 B22=1.53226165 B23=1.0931166 B24=1.09274638 B25=1.09460514 B26=1.09671216 B27=1.09523804 B28=1.09493042 A1=120.6026486 A2=121.10528601 A3=120.20912035 A4=119.92815027 A5=119.14270712 A6=119.86781335 A7=118.48000003 A8=120.6479094 A9=119.08338963 A10=108.66033389 A11=110.96681569 A12=110.95391814 A13=121.44195016 A14=119.8084619 A15=119.42345355 A16=114.8404262 A17=112.16234345 A18=111.81745655 A19=110.8086212 A20=110.82516921 A21=110.22552072 A22=111.49787257 A23=111.11295549 A24=110.9273915 A25=107.43173849 A26=109.45897858 A27=108.90261177 D1=-179.25433354 D2=-0.14616513 D3=-0.15475505 D4=0.19844434 D5=-179.75817044 D6=-179.69701549 D7=-0.5749675 D8=179.42754877 D9=-179.77415333 D10=-59.41413895 D11=59.91451108 D12=-179.83059821 D13=-179.81191103 D14=-179.23398455 D15=74.53475285 D16=63.60782791 D17=-58.07056264 D18=62.34650776 D19=-178.3335436 D20=-172.18509255 D21=57.76811081 D22=178.11879737 D23=-62.27093724 D24=-54.80479509 D25=-162.92978827 D26=-47.05265589 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C12H16O1\BESSELMAN\06-A ug-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C12H16O 3′-isobutylacetophenone\\0,1\C,-0.1078751404,-0.0732221053,-0.040938 0118\C,-0.0704471009,-0.0573044763,1.4697826982\C,1.1483158246,-0.0976 514371,2.1514770378\C,1.1944189823,-0.0989768828,3.5425861277\C,0.0207 66914,-0.0568600732,4.2795196212\C,-1.2127286,-0.0096534715,3.62418136 81\C,-1.2415410223,-0.00993879,2.2257758287\H,-2.1909638507,0.03034834 45,1.7057503472\C,-2.4608786841,0.0420168887,4.4527808402\O,-2.3995466 333,0.0322551841,5.6672529268\C,-3.806046436,0.1067938666,3.7559134288 \H,-4.5880118681,0.1418811329,4.5112813211\H,-3.8747903242,0.993115341 3,3.119937141\H,-3.9576480786,-0.7668845555,3.1167559519\H,0.033442679 5,-0.0543310432,5.3615643502\H,2.1516350164,-0.1275810008,4.0498358618 \H,2.0744980676,-0.1222657526,1.5866180029\C,0.1964177146,-1.446446728 2,-0.6839326534\C,-0.8519151514,-2.501122175,-0.3172636942\H,-0.929601 3435,-2.6375019434,0.7630689573\H,-1.8399646927,-2.2142724392,-0.69218 12695\H,-0.6002936435,-3.4687163023,-0.7582948276\C,0.3223063689,-1.30 32499511,-2.2042854114\H,1.1013120199,-0.5861431,-2.4759687905\H,0.570 2487234,-2.2599150286,-2.6705591063\H,-0.6181108744,-0.9555168977,-2.6 434408949\H,1.164667927,-1.7840329295,-0.2949536792\H,-1.0910439854,0. 2650875722,-0.3851355394\H,0.6183054484,0.65256609,-0.4214191154\\Vers ion=ES64L-G16RevC.01\State=1-A\HF=-542.3157279\RMSD=5.577e-09\RMSF=1.1 43e-05\Dipole=0.2841378,-0.0729723,-1.4261849\Quadrupole=7.0994812,0.7 428513,-7.8423326,-0.3358098,3.9016494,-0.9600254\PG=C01 [X(C12H16O1)] \\@ The archive entry for this job was punched. THE WISE MAN HAS THE POWER TO REASON AWAY WHAT A FOOL BELIEVES. - DOOBIE BROTHERS Job cpu time: 0 days 3 hours 4 minutes 17.4 seconds. Elapsed time: 0 days 3 hours 4 minutes 55.3 seconds. File lengths (MBytes): RWF= 124 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Tue Aug 6 22:42:12 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/146496/Gau-2730799.chk" --------------------------------- C12H16O 3′-isobutylacetophenone --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.1078751404,-0.0732221053,-0.0409380118 C,0,-0.0704471009,-0.0573044763,1.4697826982 C,0,1.1483158246,-0.0976514371,2.1514770378 C,0,1.1944189823,-0.0989768828,3.5425861277 C,0,0.020766914,-0.0568600732,4.2795196212 C,0,-1.2127286,-0.0096534715,3.6241813681 C,0,-1.2415410223,-0.00993879,2.2257758287 H,0,-2.1909638507,0.0303483445,1.7057503472 C,0,-2.4608786841,0.0420168887,4.4527808402 O,0,-2.3995466333,0.0322551841,5.6672529268 C,0,-3.806046436,0.1067938666,3.7559134288 H,0,-4.5880118681,0.1418811329,4.5112813211 H,0,-3.8747903242,0.9931153413,3.119937141 H,0,-3.9576480786,-0.7668845555,3.1167559519 H,0,0.0334426795,-0.0543310432,5.3615643502 H,0,2.1516350164,-0.1275810008,4.0498358618 H,0,2.0744980676,-0.1222657526,1.5866180029 C,0,0.1964177146,-1.4464467282,-0.6839326534 C,0,-0.8519151514,-2.501122175,-0.3172636942 H,0,-0.9296013435,-2.6375019434,0.7630689573 H,0,-1.8399646927,-2.2142724392,-0.6921812695 H,0,-0.6002936435,-3.4687163023,-0.7582948276 C,0,0.3223063689,-1.3032499511,-2.2042854114 H,0,1.1013120199,-0.5861431,-2.4759687905 H,0,0.5702487234,-2.2599150286,-2.6705591063 H,0,-0.6181108744,-0.9555168977,-2.6434408949 H,0,1.164667927,-1.7840329295,-0.2949536792 H,0,-1.0910439854,0.2650875722,-0.3851355394 H,0,0.6183054484,0.65256609,-0.4214191154 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5113 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.5465 calculate D2E/DX2 analytically ! ! R3 R(1,28) 1.0952 calculate D2E/DX2 analytically ! ! R4 R(1,29) 1.0949 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.397 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3947 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3919 calculate D2E/DX2 analytically ! ! R8 R(3,17) 1.0851 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3865 calculate D2E/DX2 analytically ! ! R10 R(4,16) 1.0837 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3976 calculate D2E/DX2 analytically ! ! R12 R(5,15) 1.0821 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3987 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.499 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.2161 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.5163 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.0878 calculate D2E/DX2 analytically ! ! R19 R(11,13) 1.093 calculate D2E/DX2 analytically ! ! R20 R(11,14) 1.0931 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.5316 calculate D2E/DX2 analytically ! ! R22 R(18,23) 1.5323 calculate D2E/DX2 analytically ! ! R23 R(18,27) 1.0967 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.0917 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.095 calculate D2E/DX2 analytically ! ! R26 R(19,22) 1.0927 calculate D2E/DX2 analytically ! ! R27 R(23,24) 1.0931 calculate D2E/DX2 analytically ! ! R28 R(23,25) 1.0927 calculate D2E/DX2 analytically ! ! R29 R(23,26) 1.0946 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 114.8404 calculate D2E/DX2 analytically ! ! A2 A(2,1,28) 109.459 calculate D2E/DX2 analytically ! ! A3 A(2,1,29) 108.9026 calculate D2E/DX2 analytically ! ! A4 A(18,1,28) 108.6774 calculate D2E/DX2 analytically ! ! A5 A(18,1,29) 108.2769 calculate D2E/DX2 analytically ! ! A6 A(28,1,29) 106.3437 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.6026 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 121.4267 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 117.9697 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.1053 calculate D2E/DX2 analytically ! ! A11 A(2,3,17) 119.4235 calculate D2E/DX2 analytically ! ! A12 A(4,3,17) 119.4702 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.2091 calculate D2E/DX2 analytically ! ! A14 A(3,4,16) 119.8085 calculate D2E/DX2 analytically ! ! A15 A(5,4,16) 119.9816 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.9282 calculate D2E/DX2 analytically ! ! A17 A(4,5,15) 121.442 calculate D2E/DX2 analytically ! ! A18 A(6,5,15) 118.6291 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.1427 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 118.48 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 122.3772 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 121.6438 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 118.4882 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.8678 calculate D2E/DX2 analytically ! ! A25 A(6,9,10) 120.6479 calculate D2E/DX2 analytically ! ! A26 A(6,9,11) 119.0834 calculate D2E/DX2 analytically ! ! A27 A(10,9,11) 120.2687 calculate D2E/DX2 analytically ! ! A28 A(9,11,12) 108.6603 calculate D2E/DX2 analytically ! ! A29 A(9,11,13) 110.9668 calculate D2E/DX2 analytically ! ! A30 A(9,11,14) 110.9539 calculate D2E/DX2 analytically ! ! A31 A(12,11,13) 109.4307 calculate D2E/DX2 analytically ! ! A32 A(12,11,14) 109.3977 calculate D2E/DX2 analytically ! ! A33 A(13,11,14) 107.408 calculate D2E/DX2 analytically ! ! A34 A(1,18,19) 112.1623 calculate D2E/DX2 analytically ! ! A35 A(1,18,23) 110.2255 calculate D2E/DX2 analytically ! ! A36 A(1,18,27) 107.4317 calculate D2E/DX2 analytically ! ! A37 A(19,18,23) 110.9855 calculate D2E/DX2 analytically ! ! A38 A(19,18,27) 107.9038 calculate D2E/DX2 analytically ! ! A39 A(23,18,27) 107.9479 calculate D2E/DX2 analytically ! ! A40 A(18,19,20) 111.8175 calculate D2E/DX2 analytically ! ! A41 A(18,19,21) 110.8086 calculate D2E/DX2 analytically ! ! A42 A(18,19,22) 110.8252 calculate D2E/DX2 analytically ! ! A43 A(20,19,21) 107.899 calculate D2E/DX2 analytically ! ! A44 A(20,19,22) 107.7688 calculate D2E/DX2 analytically ! ! A45 A(21,19,22) 107.5503 calculate D2E/DX2 analytically ! ! A46 A(18,23,24) 111.4979 calculate D2E/DX2 analytically ! ! A47 A(18,23,25) 111.113 calculate D2E/DX2 analytically ! ! A48 A(18,23,26) 110.9274 calculate D2E/DX2 analytically ! ! A49 A(24,23,25) 107.853 calculate D2E/DX2 analytically ! ! A50 A(24,23,26) 107.7067 calculate D2E/DX2 analytically ! ! A51 A(25,23,26) 107.5696 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) 74.5348 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,7) -105.0971 calculate D2E/DX2 analytically ! ! D3 D(28,1,2,3) -162.9298 calculate D2E/DX2 analytically ! ! D4 D(28,1,2,7) 17.4383 calculate D2E/DX2 analytically ! ! D5 D(29,1,2,3) -47.0527 calculate D2E/DX2 analytically ! ! D6 D(29,1,2,7) 133.3155 calculate D2E/DX2 analytically ! ! D7 D(2,1,18,19) 63.6078 calculate D2E/DX2 analytically ! ! D8 D(2,1,18,23) -172.1851 calculate D2E/DX2 analytically ! ! D9 D(2,1,18,27) -54.8048 calculate D2E/DX2 analytically ! ! D10 D(28,1,18,19) -59.3477 calculate D2E/DX2 analytically ! ! D11 D(28,1,18,23) 64.8593 calculate D2E/DX2 analytically ! ! D12 D(28,1,18,27) -177.7604 calculate D2E/DX2 analytically ! ! D13 D(29,1,18,19) -174.4648 calculate D2E/DX2 analytically ! ! D14 D(29,1,18,23) -50.2577 calculate D2E/DX2 analytically ! ! D15 D(29,1,18,27) 67.1226 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -179.2543 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,17) 1.1217 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,4) 0.39 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,17) -179.234 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,6) 179.2959 calculate D2E/DX2 analytically ! ! D21 D(1,2,7,8) -0.8873 calculate D2E/DX2 analytically ! ! D22 D(3,2,7,6) -0.3454 calculate D2E/DX2 analytically ! ! D23 D(3,2,7,8) 179.4714 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,5) -0.1462 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,16) -179.8119 calculate D2E/DX2 analytically ! ! D26 D(17,3,4,5) 179.4777 calculate D2E/DX2 analytically ! ! D27 D(17,3,4,16) -0.1881 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -0.1548 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,15) -179.8306 calculate D2E/DX2 analytically ! ! D30 D(16,4,5,6) 179.5104 calculate D2E/DX2 analytically ! ! D31 D(16,4,5,15) -0.1654 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) 0.1984 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,9) -179.697 calculate D2E/DX2 analytically ! ! D34 D(15,5,6,7) 179.8834 calculate D2E/DX2 analytically ! ! D35 D(15,5,6,9) -0.0121 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,2) 0.0561 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,8) -179.7582 calculate D2E/DX2 analytically ! ! D38 D(9,6,7,2) 179.9473 calculate D2E/DX2 analytically ! ! D39 D(9,6,7,8) 0.133 calculate D2E/DX2 analytically ! ! D40 D(5,6,9,10) -0.575 calculate D2E/DX2 analytically ! ! D41 D(5,6,9,11) 179.4275 calculate D2E/DX2 analytically ! ! D42 D(7,6,9,10) 179.5331 calculate D2E/DX2 analytically ! ! D43 D(7,6,9,11) -0.4643 calculate D2E/DX2 analytically ! ! D44 D(6,9,11,12) -179.7742 calculate D2E/DX2 analytically ! ! D45 D(6,9,11,13) -59.4141 calculate D2E/DX2 analytically ! ! D46 D(6,9,11,14) 59.9145 calculate D2E/DX2 analytically ! ! D47 D(10,9,11,12) 0.2284 calculate D2E/DX2 analytically ! ! D48 D(10,9,11,13) 120.5884 calculate D2E/DX2 analytically ! ! D49 D(10,9,11,14) -120.083 calculate D2E/DX2 analytically ! ! D50 D(1,18,19,20) -58.0706 calculate D2E/DX2 analytically ! ! D51 D(1,18,19,21) 62.3465 calculate D2E/DX2 analytically ! ! D52 D(1,18,19,22) -178.3335 calculate D2E/DX2 analytically ! ! D53 D(23,18,19,20) 178.1461 calculate D2E/DX2 analytically ! ! D54 D(23,18,19,21) -61.4369 calculate D2E/DX2 analytically ! ! D55 D(23,18,19,22) 57.8831 calculate D2E/DX2 analytically ! ! D56 D(27,18,19,20) 60.0625 calculate D2E/DX2 analytically ! ! D57 D(27,18,19,21) -179.5204 calculate D2E/DX2 analytically ! ! D58 D(27,18,19,22) -60.2005 calculate D2E/DX2 analytically ! ! D59 D(1,18,23,24) 57.7681 calculate D2E/DX2 analytically ! ! D60 D(1,18,23,25) 178.1188 calculate D2E/DX2 analytically ! ! D61 D(1,18,23,26) -62.2709 calculate D2E/DX2 analytically ! ! D62 D(19,18,23,24) -177.3489 calculate D2E/DX2 analytically ! ! D63 D(19,18,23,25) -56.9982 calculate D2E/DX2 analytically ! ! D64 D(19,18,23,26) 62.6121 calculate D2E/DX2 analytically ! ! D65 D(27,18,23,24) -59.2921 calculate D2E/DX2 analytically ! ! D66 D(27,18,23,25) 61.0586 calculate D2E/DX2 analytically ! ! D67 D(27,18,23,26) -179.3312 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107875 -0.073222 -0.040938 2 6 0 -0.070447 -0.057304 1.469783 3 6 0 1.148316 -0.097651 2.151477 4 6 0 1.194419 -0.098977 3.542586 5 6 0 0.020767 -0.056860 4.279520 6 6 0 -1.212729 -0.009653 3.624181 7 6 0 -1.241541 -0.009939 2.225776 8 1 0 -2.190964 0.030348 1.705750 9 6 0 -2.460879 0.042017 4.452781 10 8 0 -2.399547 0.032255 5.667253 11 6 0 -3.806046 0.106794 3.755913 12 1 0 -4.588012 0.141881 4.511281 13 1 0 -3.874790 0.993115 3.119937 14 1 0 -3.957648 -0.766885 3.116756 15 1 0 0.033443 -0.054331 5.361564 16 1 0 2.151635 -0.127581 4.049836 17 1 0 2.074498 -0.122266 1.586618 18 6 0 0.196418 -1.446447 -0.683933 19 6 0 -0.851915 -2.501122 -0.317264 20 1 0 -0.929601 -2.637502 0.763069 21 1 0 -1.839965 -2.214272 -0.692181 22 1 0 -0.600294 -3.468716 -0.758295 23 6 0 0.322306 -1.303250 -2.204285 24 1 0 1.101312 -0.586143 -2.475969 25 1 0 0.570249 -2.259915 -2.670559 26 1 0 -0.618111 -0.955517 -2.643441 27 1 0 1.164668 -1.784033 -0.294954 28 1 0 -1.091044 0.265088 -0.385136 29 1 0 0.618305 0.652566 -0.421419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511268 0.000000 3 C 2.526914 1.397039 0.000000 4 C 3.812909 2.428608 1.391873 0.000000 5 C 4.322403 2.811217 2.408650 1.386472 0.000000 6 C 3.828556 2.438957 2.784086 2.410186 1.397572 7 C 2.535191 1.394715 2.392620 2.770527 2.411117 8 H 2.720461 2.135405 3.371327 3.853765 3.394650 9 C 5.073797 3.823912 4.282732 3.769554 2.489651 10 O 6.151937 4.801196 4.996487 4.177083 2.791355 11 C 5.303297 4.382696 5.211691 5.009242 3.865934 12 H 6.390665 5.449659 6.207375 5.867954 4.618880 13 H 5.031685 4.277782 5.230610 5.202709 4.197910 14 H 5.027221 4.280929 5.239323 5.212603 4.205228 15 H 5.404383 3.893169 3.398452 2.158365 1.082122 16 H 4.673625 3.405769 2.147396 1.083690 2.144378 17 H 2.722884 2.149107 1.085120 2.144969 3.387301 18 C 1.546539 2.576708 3.280992 4.546993 5.157292 19 C 2.554339 3.126735 3.984003 4.985602 5.278864 20 H 2.810194 2.809806 3.563181 4.322186 4.464117 21 H 2.829903 3.529560 4.636410 5.622741 5.730145 22 H 3.505204 4.108868 4.784191 5.750975 6.116049 23 C 2.525489 3.899412 4.594391 5.936109 6.609398 24 H 2.766694 4.149897 4.653395 6.038957 6.861803 25 H 3.486601 4.733330 5.316162 6.607754 7.311565 26 H 2.794961 4.245625 5.181451 6.502758 7.010216 27 H 2.147269 2.760687 2.971392 4.191302 5.021697 28 H 1.095238 2.141559 3.403045 4.558825 4.806119 29 H 1.094930 2.134231 2.731947 4.075544 4.791572 6 7 8 9 10 6 C 0.000000 7 C 1.398702 0.000000 8 H 2.153816 1.083260 0.000000 9 C 1.499042 2.539495 2.760284 0.000000 10 O 2.363141 3.631325 3.966990 1.216059 0.000000 11 C 2.599271 2.988584 2.611035 1.516343 2.374240 12 H 3.493200 4.055299 3.691786 2.130280 2.477432 13 H 2.889010 2.956289 2.400441 2.163379 3.096516 14 H 2.892311 2.957034 2.397434 2.163239 3.093758 15 H 2.138560 3.385369 4.280202 2.656466 2.453646 16 H 3.393233 3.854177 4.937392 4.633186 4.832685 17 H 3.869135 3.378943 4.269854 5.367636 6.057436 18 C 4.754988 3.549322 3.686611 5.971815 7.018771 19 C 4.676814 3.581180 3.506277 5.640004 6.680389 20 H 3.895088 3.023393 3.097920 4.810260 5.774025 21 H 4.887203 3.705627 3.303271 5.652169 6.767749 22 H 5.616608 4.612919 4.565655 6.553040 7.535368 23 C 6.164475 4.872752 4.835638 7.339782 8.435234 24 H 6.549729 5.284636 5.357790 7.816096 8.885409 25 H 6.918558 5.684986 5.658771 8.076422 9.142912 26 H 6.366421 4.999205 4.728770 7.399137 8.556684 27 H 4.915288 3.910413 4.307559 6.246601 7.179863 28 H 4.020561 2.629667 2.374180 5.033055 6.196596 29 H 4.489778 3.302360 3.578268 5.797583 6.823792 11 12 13 14 15 11 C 0.000000 12 H 1.087788 0.000000 13 H 1.093050 1.780203 0.000000 14 H 1.093078 1.779864 1.761952 0.000000 15 H 4.164823 4.703118 4.625616 4.634188 0.000000 16 H 5.969530 6.760797 6.199877 6.213106 2.492536 17 H 6.272090 7.280966 6.244131 6.256488 4.291939 18 C 6.176124 7.239047 6.082403 5.671270 6.205851 19 C 5.667353 6.652724 5.758630 4.944254 6.246578 20 H 4.976165 5.929421 5.235489 4.267097 5.361566 21 H 5.388726 6.338710 5.381459 4.592115 6.694986 22 H 6.590842 7.530388 6.758029 5.795493 7.036499 23 C 7.386169 8.443842 7.157951 6.849758 7.673677 24 H 7.962329 9.039916 7.653092 7.543495 7.927805 25 H 8.127289 9.162702 7.991897 7.498267 8.346722 26 H 7.227944 8.255571 6.900700 6.660928 8.081879 27 H 6.685264 7.739662 6.691052 6.237986 6.022270 28 H 4.954249 6.018211 4.534843 4.641727 5.864389 29 H 6.109244 7.190137 5.731063 5.955911 5.855311 16 17 18 19 20 16 H 0.000000 17 H 2.464431 0.000000 18 C 5.288747 3.230486 0.000000 19 C 5.807458 4.224644 1.531597 0.000000 20 H 5.157185 4.003656 2.186400 1.091675 0.000000 21 H 6.540174 4.989232 2.176345 1.095029 1.767947 22 H 6.469499 4.883836 2.174823 1.092731 1.764627 23 C 6.621380 4.340029 1.532262 2.524786 3.486071 24 H 6.625676 4.203199 2.184113 3.484573 4.338669 25 H 7.225741 4.995585 2.179028 2.760205 3.765890 26 H 7.290880 5.083094 2.178105 2.802617 3.811877 27 H 4.753434 2.670126 1.096712 2.140402 2.496755 28 H 5.508006 3.749468 2.162449 2.777356 3.125614 29 H 4.790809 2.598668 2.157025 3.481113 3.824078 21 22 23 24 25 21 H 0.000000 22 H 1.764875 0.000000 23 C 2.791386 2.762485 0.000000 24 H 3.805760 3.762326 1.093117 0.000000 25 H 3.118524 2.547180 1.092746 1.766750 0.000000 26 H 2.623891 3.141698 1.094605 1.766607 1.764763 27 H 3.061162 2.483532 2.141559 2.489133 2.494654 28 H 2.608138 3.784359 2.786853 3.146840 3.789287 29 H 3.786181 4.310851 2.662977 2.447217 3.680148 26 27 28 29 26 H 0.000000 27 H 3.062700 0.000000 28 H 2.610265 3.048814 0.000000 29 H 3.008660 2.500304 1.753092 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 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 1.997409 0.010423 -0.887091 2 6 0 0.638889 0.536696 -0.485356 3 6 0 0.468358 1.881783 -0.148640 4 6 0 -0.774830 2.374301 0.237654 5 6 0 -1.873464 1.530271 0.291711 6 6 0 -1.733640 0.181269 -0.045707 7 6 0 -0.477269 -0.297842 -0.430874 8 1 0 -0.356394 -1.340503 -0.698642 9 6 0 -2.944215 -0.700569 0.017482 10 8 0 -4.020040 -0.252568 0.364893 11 6 0 -2.810843 -2.163534 -0.358341 12 1 0 -3.783871 -2.639101 -0.256682 13 1 0 -2.458596 -2.272478 -1.387326 14 1 0 -2.090095 -2.669372 0.289324 15 1 0 -2.849580 1.892479 0.586652 16 1 0 -0.883957 3.422185 0.491452 17 1 0 1.318286 2.554805 -0.194984 18 6 0 2.997650 -0.163768 0.279511 19 6 0 2.525818 -1.209905 1.293788 20 1 0 1.549994 -0.957345 1.712993 21 1 0 2.445988 -2.196830 0.826140 22 1 0 3.233073 -1.294190 2.122490 23 6 0 4.387825 -0.512646 -0.262265 24 1 0 4.752693 0.252913 -0.951973 25 1 0 5.114168 -0.606532 0.548726 26 1 0 4.369617 -1.465077 -0.801434 27 1 0 3.069028 0.800123 0.797774 28 1 0 1.879946 -0.952708 -1.395153 29 1 0 2.439895 0.693304 -1.619725 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4740411 0.4151956 0.3511844 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 757.1085349984 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 1.49D-06 NBF= 447 NBsUse= 446 1.00D-06 EigRej= 7.45D-07 NBFU= 446 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146496/Gau-2730799.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -542.315727914 A.U. after 1 cycles NFock= 1 Conv=0.46D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 446 NBasis= 447 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 446 NOA= 48 NOB= 48 NVA= 398 NVB= 398 **** Warning!!: The largest alpha MO coefficient is 0.15621755D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.12D-14 1.11D-09 XBig12= 1.93D+02 8.25D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.12D-14 1.11D-09 XBig12= 6.07D+01 1.55D+00. 87 vectors produced by pass 2 Test12= 2.12D-14 1.11D-09 XBig12= 9.06D-01 1.07D-01. 87 vectors produced by pass 3 Test12= 2.12D-14 1.11D-09 XBig12= 2.83D-03 4.07D-03. 87 vectors produced by pass 4 Test12= 2.12D-14 1.11D-09 XBig12= 5.88D-06 2.16D-04. 67 vectors produced by pass 5 Test12= 2.12D-14 1.11D-09 XBig12= 9.08D-09 6.96D-06. 20 vectors produced by pass 6 Test12= 2.12D-14 1.11D-09 XBig12= 1.19D-11 4.74D-07. 3 vectors produced by pass 7 Test12= 2.12D-14 1.11D-09 XBig12= 1.54D-14 2.50D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 525 with 90 vectors. Isotropic polarizability for W= 0.000000 147.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) (A) (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 -- -19.11160 -10.26383 -10.19221 -10.18915 -10.18729 Alpha occ. eigenvalues -- -10.18621 -10.18405 -10.18381 -10.18103 -10.17954 Alpha occ. eigenvalues -- -10.17542 -10.16427 -10.16182 -1.04589 -0.87667 Alpha occ. eigenvalues -- -0.82222 -0.78110 -0.76881 -0.73756 -0.69366 Alpha occ. eigenvalues -- -0.68980 -0.63990 -0.60719 -0.57787 -0.54195 Alpha occ. eigenvalues -- -0.51853 -0.48986 -0.47087 -0.46374 -0.45262 Alpha occ. eigenvalues -- -0.44978 -0.44697 -0.44022 -0.42608 -0.40075 Alpha occ. eigenvalues -- -0.39814 -0.39286 -0.38725 -0.38302 -0.36773 Alpha occ. eigenvalues -- -0.36295 -0.35807 -0.34142 -0.33647 -0.33451 Alpha occ. eigenvalues -- -0.26990 -0.25803 -0.25780 Alpha virt. eigenvalues -- -0.06730 -0.02333 -0.00588 0.00513 0.01081 Alpha virt. eigenvalues -- 0.01560 0.02670 0.02862 0.03276 0.03434 Alpha virt. eigenvalues -- 0.04364 0.04840 0.05455 0.05623 0.05748 Alpha virt. eigenvalues -- 0.06875 0.07176 0.07576 0.08245 0.08601 Alpha virt. eigenvalues -- 0.09227 0.09431 0.09786 0.10275 0.10708 Alpha virt. eigenvalues -- 0.11456 0.12226 0.12377 0.12488 0.13174 Alpha virt. eigenvalues -- 0.13720 0.14466 0.14925 0.15754 0.15952 Alpha virt. eigenvalues -- 0.16107 0.16511 0.17250 0.17325 0.18345 Alpha virt. eigenvalues -- 0.18545 0.18876 0.19219 0.19560 0.19756 Alpha virt. eigenvalues -- 0.20610 0.20680 0.20908 0.21584 0.22154 Alpha virt. eigenvalues -- 0.22770 0.22785 0.22913 0.23428 0.24019 Alpha virt. eigenvalues -- 0.24202 0.24700 0.25538 0.25744 0.26436 Alpha virt. eigenvalues -- 0.26582 0.27028 0.27396 0.27626 0.28455 Alpha virt. eigenvalues -- 0.28599 0.29318 0.29482 0.30075 0.30753 Alpha virt. eigenvalues -- 0.31367 0.32104 0.32673 0.33467 0.34051 Alpha virt. eigenvalues -- 0.34823 0.35634 0.37662 0.37940 0.39066 Alpha virt. eigenvalues -- 0.40763 0.41511 0.41813 0.42723 0.43814 Alpha virt. eigenvalues -- 0.45816 0.46334 0.47373 0.47565 0.48737 Alpha virt. eigenvalues -- 0.50192 0.50693 0.50924 0.51805 0.52229 Alpha virt. eigenvalues -- 0.53211 0.53874 0.54552 0.55037 0.55793 Alpha virt. eigenvalues -- 0.56357 0.57133 0.58102 0.58361 0.59001 Alpha virt. eigenvalues -- 0.59486 0.60285 0.60798 0.60854 0.61776 Alpha virt. eigenvalues -- 0.62746 0.62976 0.63344 0.63992 0.65063 Alpha virt. eigenvalues -- 0.65787 0.65998 0.66062 0.67724 0.68330 Alpha virt. eigenvalues -- 0.68753 0.69351 0.70075 0.70826 0.71127 Alpha virt. eigenvalues -- 0.71860 0.72174 0.73038 0.73603 0.74681 Alpha virt. eigenvalues -- 0.74827 0.75449 0.76530 0.76630 0.77297 Alpha virt. eigenvalues -- 0.79301 0.79872 0.81720 0.82769 0.83071 Alpha virt. eigenvalues -- 0.83865 0.84471 0.85289 0.85434 0.85752 Alpha virt. eigenvalues -- 0.86660 0.87761 0.89389 0.91307 0.91662 Alpha virt. eigenvalues -- 0.94043 0.95059 0.96459 0.97350 0.99616 Alpha virt. eigenvalues -- 1.01103 1.02345 1.02957 1.04662 1.06360 Alpha virt. eigenvalues -- 1.07252 1.07670 1.08634 1.10847 1.11987 Alpha virt. eigenvalues -- 1.12296 1.13728 1.14229 1.16489 1.17197 Alpha virt. eigenvalues -- 1.17671 1.18352 1.20477 1.21452 1.21689 Alpha virt. eigenvalues -- 1.22447 1.23700 1.24522 1.25334 1.26792 Alpha virt. eigenvalues -- 1.27506 1.29532 1.30608 1.31084 1.31955 Alpha virt. eigenvalues -- 1.33278 1.34656 1.35596 1.36009 1.37225 Alpha virt. eigenvalues -- 1.37455 1.39043 1.40385 1.40940 1.41941 Alpha virt. eigenvalues -- 1.44867 1.44921 1.46860 1.48178 1.49794 Alpha virt. eigenvalues -- 1.51047 1.52272 1.53666 1.54421 1.58821 Alpha virt. eigenvalues -- 1.60810 1.63748 1.64736 1.67165 1.70572 Alpha virt. eigenvalues -- 1.71102 1.71825 1.72697 1.75047 1.76027 Alpha virt. eigenvalues -- 1.77943 1.79799 1.80785 1.81982 1.83839 Alpha virt. eigenvalues -- 1.85668 1.86456 1.90074 1.91285 1.93363 Alpha virt. eigenvalues -- 1.95799 1.97088 1.97863 1.99610 2.00312 Alpha virt. eigenvalues -- 2.03570 2.08068 2.12431 2.13823 2.15453 Alpha virt. eigenvalues -- 2.18796 2.20802 2.22160 2.23658 2.24808 Alpha virt. eigenvalues -- 2.25382 2.28475 2.28789 2.30540 2.31875 Alpha virt. eigenvalues -- 2.33576 2.34273 2.37457 2.37805 2.38170 Alpha virt. eigenvalues -- 2.38961 2.40148 2.40974 2.42504 2.45251 Alpha virt. eigenvalues -- 2.47137 2.50356 2.51486 2.55186 2.59902 Alpha virt. eigenvalues -- 2.60403 2.62696 2.64011 2.65346 2.65763 Alpha virt. eigenvalues -- 2.68593 2.69310 2.71393 2.72459 2.75381 Alpha virt. eigenvalues -- 2.75775 2.76152 2.78302 2.78948 2.81453 Alpha virt. eigenvalues -- 2.82702 2.83869 2.85502 2.87387 2.89244 Alpha virt. eigenvalues -- 2.89313 2.90819 2.92525 2.96088 2.99651 Alpha virt. eigenvalues -- 3.00005 3.02879 3.06773 3.08498 3.09882 Alpha virt. eigenvalues -- 3.10843 3.12167 3.15390 3.17186 3.18680 Alpha virt. eigenvalues -- 3.19360 3.21235 3.23310 3.24729 3.27197 Alpha virt. eigenvalues -- 3.28156 3.28702 3.29470 3.30531 3.31550 Alpha virt. eigenvalues -- 3.32707 3.34049 3.35519 3.36264 3.37668 Alpha virt. eigenvalues -- 3.39527 3.42382 3.42551 3.44380 3.45186 Alpha virt. eigenvalues -- 3.46522 3.47871 3.49614 3.50386 3.51419 Alpha virt. eigenvalues -- 3.51809 3.53443 3.53673 3.55342 3.56643 Alpha virt. eigenvalues -- 3.56983 3.60319 3.61123 3.62144 3.62604 Alpha virt. eigenvalues -- 3.63417 3.64143 3.65320 3.65831 3.68279 Alpha virt. eigenvalues -- 3.69269 3.70495 3.72115 3.73403 3.74457 Alpha virt. eigenvalues -- 3.76587 3.77384 3.79284 3.80942 3.83322 Alpha virt. eigenvalues -- 3.85395 3.86722 3.87792 3.88846 3.92622 Alpha virt. eigenvalues -- 3.94271 3.95312 3.98429 4.02122 4.04780 Alpha virt. eigenvalues -- 4.06410 4.14515 4.16907 4.19533 4.20865 Alpha virt. eigenvalues -- 4.21496 4.24198 4.25210 4.27410 4.28111 Alpha virt. eigenvalues -- 4.30491 4.33971 4.36564 4.42574 4.49920 Alpha virt. eigenvalues -- 4.52045 4.57773 4.63681 4.69283 4.86938 Alpha virt. eigenvalues -- 4.93495 5.08401 5.30786 5.41003 6.05451 Alpha virt. eigenvalues -- 6.81946 6.88074 7.05583 7.25633 7.30063 Alpha virt. eigenvalues -- 23.69112 23.84573 23.93972 23.96715 24.00610 Alpha virt. eigenvalues -- 24.02901 24.03849 24.08495 24.12556 24.15621 Alpha virt. eigenvalues -- 24.19609 24.23874 50.05700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.506037 -0.731567 0.239239 -0.032226 0.291128 -0.119676 2 C -0.731567 6.617452 -0.435224 0.350545 -0.197813 -0.617597 3 C 0.239239 -0.435224 7.172074 -0.449221 -0.004602 -0.484195 4 C -0.032226 0.350545 -0.449221 6.190955 -0.050406 0.060256 5 C 0.291128 -0.197813 -0.004602 -0.050406 6.990390 0.327519 6 C -0.119676 -0.617597 -0.484195 0.060256 0.327519 7.447488 7 C -1.994572 0.661705 -0.147083 -0.076324 -1.324780 -0.168791 8 H 0.014706 -0.032979 0.020016 -0.004619 0.030135 -0.068718 9 C -0.146046 -0.167813 0.209274 -0.038384 -0.652574 -1.147976 10 O 0.006047 0.023717 -0.013278 0.028426 0.183867 -0.036569 11 C 0.032137 0.070361 -0.021258 -0.003534 -0.063617 0.087667 12 H -0.000378 -0.005060 -0.000580 0.002231 -0.000800 -0.014132 13 H 0.001721 -0.000066 -0.001371 0.000122 0.007702 -0.011149 14 H 0.002029 0.012078 0.000945 -0.000675 0.004930 -0.009642 15 H 0.001238 0.004804 0.030540 -0.090667 0.463637 -0.073635 16 H 0.004021 0.028829 -0.072775 0.440856 -0.076556 0.016798 17 H -0.041659 -0.013933 0.429240 -0.085278 0.007963 0.011064 18 C -0.717379 0.336261 -0.201498 0.017555 -0.013599 0.073718 19 C -0.259107 0.093499 0.045374 -0.026203 0.003406 -0.020271 20 H -0.043121 0.006787 0.008679 -0.003184 0.004196 -0.005714 21 H 0.012655 -0.009516 -0.002538 0.001777 -0.001421 0.001517 22 H 0.028783 0.003013 0.003907 0.000380 -0.000102 -0.002876 23 C 0.441952 -0.217398 0.036494 0.014194 0.003842 -0.005496 24 H 0.015154 -0.025519 0.009114 -0.001228 0.000401 -0.000154 25 H 0.008955 0.009395 -0.000446 -0.000141 -0.000015 0.000571 26 H -0.021589 -0.003269 -0.003522 0.000305 -0.000193 -0.000672 27 H 0.005048 -0.027188 0.007108 -0.000089 -0.000671 0.002084 28 H 0.584034 -0.147465 0.052503 -0.008767 0.009769 0.015165 29 H 0.363303 -0.002744 -0.031378 0.004990 -0.004436 0.005129 7 8 9 10 11 12 1 C -1.994572 0.014706 -0.146046 0.006047 0.032137 -0.000378 2 C 0.661705 -0.032979 -0.167813 0.023717 0.070361 -0.005060 3 C -0.147083 0.020016 0.209274 -0.013278 -0.021258 -0.000580 4 C -0.076324 -0.004619 -0.038384 0.028426 -0.003534 0.002231 5 C -1.324780 0.030135 -0.652574 0.183867 -0.063617 -0.000800 6 C -0.168791 -0.068718 -1.147976 -0.036569 0.087667 -0.014132 7 C 8.113578 0.370287 1.231468 -0.196577 -0.128183 -0.004522 8 H 0.370287 0.584590 0.007074 0.000297 -0.016003 0.000074 9 C 1.231468 0.007074 6.606776 0.176016 -0.278470 -0.031407 10 O -0.196577 0.000297 0.176016 8.283294 -0.004522 0.004149 11 C -0.128183 -0.016003 -0.278470 -0.004522 5.601115 0.434314 12 H -0.004522 0.000074 -0.031407 0.004149 0.434314 0.509171 13 H 0.011578 -0.000470 -0.029725 0.002571 0.387090 -0.021659 14 H 0.005988 -0.001653 -0.040662 0.002451 0.391298 -0.021662 15 H 0.009577 -0.000409 -0.010410 0.007252 0.004656 -0.000022 16 H -0.005199 0.000123 -0.000002 0.000191 -0.000044 -0.000001 17 H 0.030958 -0.000454 0.002254 0.000009 0.000086 -0.000000 18 C 0.389776 -0.000937 -0.003340 -0.000049 -0.002171 0.000024 19 C 0.108462 -0.001055 0.004235 0.000037 0.001564 -0.000037 20 H 0.016215 -0.000365 -0.000323 0.000016 -0.000180 -0.000001 21 H -0.009827 0.000050 0.000045 0.000001 0.000053 0.000000 22 H -0.008627 0.000016 0.000098 -0.000000 -0.000009 0.000000 23 C -0.148636 0.000738 -0.003344 0.000005 -0.000067 0.000002 24 H -0.001644 0.000003 -0.000047 -0.000000 0.000009 0.000000 25 H 0.003216 0.000006 0.000026 -0.000000 0.000000 0.000000 26 H -0.001569 0.000023 0.000029 0.000000 -0.000018 -0.000000 27 H -0.016476 0.000098 0.000529 0.000000 -0.000024 -0.000000 28 H -0.083574 0.006389 -0.000257 -0.000002 0.000105 0.000001 29 H 0.021258 0.000006 0.000272 -0.000001 -0.000059 -0.000000 13 14 15 16 17 18 1 C 0.001721 0.002029 0.001238 0.004021 -0.041659 -0.717379 2 C -0.000066 0.012078 0.004804 0.028829 -0.013933 0.336261 3 C -0.001371 0.000945 0.030540 -0.072775 0.429240 -0.201498 4 C 0.000122 -0.000675 -0.090667 0.440856 -0.085278 0.017555 5 C 0.007702 0.004930 0.463637 -0.076556 0.007963 -0.013599 6 C -0.011149 -0.009642 -0.073635 0.016798 0.011064 0.073718 7 C 0.011578 0.005988 0.009577 -0.005199 0.030958 0.389776 8 H -0.000470 -0.001653 -0.000409 0.000123 -0.000454 -0.000937 9 C -0.029725 -0.040662 -0.010410 -0.000002 0.002254 -0.003340 10 O 0.002571 0.002451 0.007252 0.000191 0.000009 -0.000049 11 C 0.387090 0.391298 0.004656 -0.000044 0.000086 -0.002171 12 H -0.021659 -0.021662 -0.000022 -0.000001 -0.000000 0.000024 13 H 0.546958 -0.033240 0.000000 -0.000001 -0.000000 -0.000508 14 H -0.033240 0.547458 0.000002 -0.000001 0.000001 0.000842 15 H 0.000000 0.000002 0.532860 -0.005225 -0.000372 -0.000180 16 H -0.000001 -0.000001 -0.005225 0.585073 -0.006036 0.000093 17 H -0.000000 0.000001 -0.000372 -0.006036 0.581852 -0.008123 18 C -0.000508 0.000842 -0.000180 0.000093 -0.008123 5.419516 19 C 0.000261 -0.000804 0.000012 -0.000003 0.003511 0.279147 20 H 0.000005 -0.000023 0.000001 -0.000002 -0.000036 -0.011378 21 H 0.000002 0.000010 0.000000 -0.000000 0.000007 -0.052068 22 H -0.000000 -0.000001 -0.000000 0.000000 0.000002 -0.047015 23 C -0.000045 0.000092 -0.000000 0.000005 -0.003282 -0.056328 24 H 0.000000 -0.000000 -0.000000 0.000000 0.000047 -0.056547 25 H 0.000000 0.000000 -0.000000 0.000000 0.000023 -0.035407 26 H -0.000000 -0.000000 0.000000 0.000000 0.000003 -0.003595 27 H -0.000000 -0.000000 0.000000 0.000028 0.001506 0.388554 28 H -0.000019 -0.000022 -0.000003 0.000025 -0.000092 -0.092986 29 H -0.000002 0.000001 -0.000003 -0.000032 0.002281 -0.029931 19 20 21 22 23 24 1 C -0.259107 -0.043121 0.012655 0.028783 0.441952 0.015154 2 C 0.093499 0.006787 -0.009516 0.003013 -0.217398 -0.025519 3 C 0.045374 0.008679 -0.002538 0.003907 0.036494 0.009114 4 C -0.026203 -0.003184 0.001777 0.000380 0.014194 -0.001228 5 C 0.003406 0.004196 -0.001421 -0.000102 0.003842 0.000401 6 C -0.020271 -0.005714 0.001517 -0.002876 -0.005496 -0.000154 7 C 0.108462 0.016215 -0.009827 -0.008627 -0.148636 -0.001644 8 H -0.001055 -0.000365 0.000050 0.000016 0.000738 0.000003 9 C 0.004235 -0.000323 0.000045 0.000098 -0.003344 -0.000047 10 O 0.000037 0.000016 0.000001 -0.000000 0.000005 -0.000000 11 C 0.001564 -0.000180 0.000053 -0.000009 -0.000067 0.000009 12 H -0.000037 -0.000001 0.000000 0.000000 0.000002 0.000000 13 H 0.000261 0.000005 0.000002 -0.000000 -0.000045 0.000000 14 H -0.000804 -0.000023 0.000010 -0.000001 0.000092 -0.000000 15 H 0.000012 0.000001 0.000000 -0.000000 -0.000000 -0.000000 16 H -0.000003 -0.000002 -0.000000 0.000000 0.000005 0.000000 17 H 0.003511 -0.000036 0.000007 0.000002 -0.003282 0.000047 18 C 0.279147 -0.011378 -0.052068 -0.047015 -0.056328 -0.056547 19 C 5.321267 0.401694 0.421991 0.409628 -0.202605 0.010761 20 H 0.401694 0.549303 -0.031572 -0.025685 0.007359 -0.000376 21 H 0.421991 -0.031572 0.567118 -0.031620 0.004112 -0.000293 22 H 0.409628 -0.025685 -0.031620 0.569564 -0.011996 0.000092 23 C -0.202605 0.007359 0.004112 -0.011996 5.471384 0.426422 24 H 0.010761 -0.000376 -0.000293 0.000092 0.426422 0.570521 25 H -0.010369 0.000035 -0.000455 0.003351 0.401261 -0.027080 26 H -0.008323 -0.000148 0.003882 -0.000489 0.408730 -0.032748 27 H -0.039157 -0.004758 0.008567 -0.006460 -0.024022 -0.006961 28 H -0.003174 0.000272 0.001950 -0.000124 0.005543 -0.000630 29 H 0.009866 0.000019 -0.000177 -0.000328 -0.006173 0.003931 25 26 27 28 29 1 C 0.008955 -0.021589 0.005048 0.584034 0.363303 2 C 0.009395 -0.003269 -0.027188 -0.147465 -0.002744 3 C -0.000446 -0.003522 0.007108 0.052503 -0.031378 4 C -0.000141 0.000305 -0.000089 -0.008767 0.004990 5 C -0.000015 -0.000193 -0.000671 0.009769 -0.004436 6 C 0.000571 -0.000672 0.002084 0.015165 0.005129 7 C 0.003216 -0.001569 -0.016476 -0.083574 0.021258 8 H 0.000006 0.000023 0.000098 0.006389 0.000006 9 C 0.000026 0.000029 0.000529 -0.000257 0.000272 10 O -0.000000 0.000000 0.000000 -0.000002 -0.000001 11 C 0.000000 -0.000018 -0.000024 0.000105 -0.000059 12 H 0.000000 -0.000000 -0.000000 0.000001 -0.000000 13 H 0.000000 -0.000000 -0.000000 -0.000019 -0.000002 14 H 0.000000 -0.000000 -0.000000 -0.000022 0.000001 15 H -0.000000 0.000000 0.000000 -0.000003 -0.000003 16 H 0.000000 0.000000 0.000028 0.000025 -0.000032 17 H 0.000023 0.000003 0.001506 -0.000092 0.002281 18 C -0.035407 -0.003595 0.388554 -0.092986 -0.029931 19 C -0.010369 -0.008323 -0.039157 -0.003174 0.009866 20 H 0.000035 -0.000148 -0.004758 0.000272 0.000019 21 H -0.000455 0.003882 0.008567 0.001950 -0.000177 22 H 0.003351 -0.000489 -0.006460 -0.000124 -0.000328 23 C 0.401261 0.408730 -0.024022 0.005543 -0.006173 24 H -0.027080 -0.032748 -0.006961 -0.000630 0.003931 25 H 0.567408 -0.032168 -0.006758 -0.000242 -0.000004 26 H -0.032168 0.564261 0.008657 0.004387 -0.000018 27 H -0.006758 0.008657 0.647367 0.008900 -0.007594 28 H -0.000242 0.004387 0.008900 0.571923 -0.034165 29 H -0.000004 -0.000018 -0.007594 -0.034165 0.591117 Mulliken charges: 1 1 C -0.450868 2 C 0.416704 3 C -0.395539 4 C -0.241646 5 C 0.062698 6 C 0.738289 7 C -0.657680 8 H 0.093028 9 C 0.312685 10 O -0.467347 11 C -0.492296 12 H 0.150294 13 H 0.140248 14 H 0.140260 15 H 0.126349 16 H 0.089832 17 H 0.088458 18 C 0.427556 19 C -0.543608 20 H 0.132286 21 H 0.115751 22 H 0.116497 23 C -0.542742 24 H 0.116772 25 H 0.118839 26 H 0.118044 27 H 0.061710 28 H 0.110556 29 H 0.114872 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.225441 2 C 0.416704 3 C -0.307081 4 C -0.151814 5 C 0.189047 6 C 0.738289 7 C -0.564652 9 C 0.312685 10 O -0.467347 11 C -0.061495 18 C 0.489266 19 C -0.179075 23 C -0.189087 APT charges: 1 1 C 0.080458 2 C 0.022844 3 C -0.029823 4 C -0.042997 5 C -0.037916 6 C -0.266123 7 C -0.039528 8 H 0.044584 9 C 1.016849 10 O -0.775850 11 C -0.114678 12 H 0.017258 13 H 0.016412 14 H 0.015032 15 H 0.080522 16 H 0.024115 17 H 0.032696 18 C 0.130245 19 C 0.033248 20 H -0.015099 21 H -0.017546 22 H -0.026619 23 C 0.062379 24 H -0.023605 25 H -0.037422 26 H -0.020874 27 H -0.053334 28 H -0.030711 29 H -0.044517 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005229 2 C 0.022844 3 C 0.002874 4 C -0.018882 5 C 0.042606 6 C -0.266123 7 C 0.005055 9 C 1.016849 10 O -0.775850 11 C -0.065975 18 C 0.076911 19 C -0.026016 23 C -0.019521 Electronic spatial extent (au): = 3246.4765 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5846 Y= -0.5353 Z= -0.7487 Tot= 3.7009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -94.4066 YY= -73.1518 ZZ= -81.9430 XY= 2.8016 XZ= 2.3498 YZ= 1.9233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.2395 YY= 10.0153 ZZ= 1.2242 XY= 2.8016 XZ= 2.3498 YZ= 1.9233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 72.6082 YYY= 6.0980 ZZZ= 1.1051 XYY= -14.0858 XXY= -0.8199 XXZ= -9.1680 XZZ= -2.1921 YZZ= -4.5226 YYZ= 1.8407 XYZ= -4.6416 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3667.5931 YYYY= -873.1051 ZZZZ= -290.3521 XXXY= 23.2384 XXXZ= 62.4512 YYYX= 16.6880 YYYZ= 16.6167 ZZZX= 0.1136 ZZZY= 1.4773 XXYY= -658.2967 XXZZ= -586.9282 YYZZ= -208.0975 XXYZ= 7.1410 YYXZ= -11.5140 ZZXY= 6.5794 N-N= 7.571085349984D+02 E-N=-2.774009727321D+03 KE= 5.399041329798D+02 Exact polarizability: 188.790 4.197 149.902 -9.583 5.983 103.930 Approx polarizability: 264.329 7.104 235.016 -20.790 15.803 163.379 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 --- -1.5046 -0.0009 0.0004 0.0008 3.0605 4.9198 Low frequencies --- 31.6644 43.7087 57.7512 Diagonal vibrational polarizability: 12.9227487 11.9565082 68.6131931 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 -- 31.6477 43.7072 57.7506 Red. masses -- 2.9742 4.9501 2.8761 Frc consts -- 0.0018 0.0056 0.0057 IR Inten -- 0.0835 4.7186 0.3984 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.10 0.00 0.02 0.00 -0.01 -0.01 -0.08 0.03 2 6 -0.01 -0.07 0.03 0.01 0.01 -0.06 -0.01 -0.07 0.01 3 6 0.02 -0.08 0.06 -0.00 0.02 -0.10 0.01 -0.06 -0.03 4 6 0.04 -0.06 0.07 -0.00 0.02 -0.09 0.02 -0.02 -0.06 5 6 0.01 -0.03 0.04 0.01 0.00 -0.04 0.00 0.01 -0.05 6 6 -0.02 -0.02 0.00 0.02 -0.00 -0.02 -0.02 -0.01 -0.00 7 6 -0.03 -0.04 -0.00 0.01 0.01 -0.04 -0.03 -0.05 0.03 8 1 -0.06 -0.04 -0.03 0.02 0.00 -0.02 -0.05 -0.06 0.06 9 6 -0.05 0.02 -0.04 0.04 -0.02 0.05 -0.05 0.03 0.01 10 8 -0.04 0.03 -0.03 0.10 -0.10 0.36 -0.02 0.06 0.06 11 6 -0.10 0.03 -0.12 -0.04 0.06 -0.29 -0.11 0.04 -0.04 12 1 -0.12 0.06 -0.15 -0.04 0.06 -0.30 -0.13 0.08 -0.05 13 1 -0.10 0.07 -0.12 -0.12 0.28 -0.34 -0.12 0.06 -0.05 14 1 -0.12 -0.03 -0.14 0.00 -0.10 -0.46 -0.13 -0.01 -0.06 15 1 0.02 -0.01 0.05 0.02 -0.01 -0.01 0.01 0.04 -0.07 16 1 0.06 -0.06 0.11 -0.01 0.02 -0.12 0.04 -0.00 -0.10 17 1 0.04 -0.10 0.09 -0.01 0.03 -0.12 0.03 -0.07 -0.05 18 6 0.06 0.07 -0.04 -0.03 0.01 0.03 0.00 -0.00 0.04 19 6 0.13 0.21 0.14 -0.10 0.05 0.05 0.13 -0.14 -0.05 20 1 0.16 0.28 0.17 -0.10 0.10 0.01 0.07 -0.34 -0.08 21 1 0.09 0.15 0.28 -0.12 0.04 0.08 0.33 -0.13 -0.11 22 1 0.18 0.33 0.10 -0.13 0.05 0.07 0.10 -0.07 -0.01 23 6 0.02 -0.01 -0.09 -0.02 -0.05 0.10 0.07 0.25 0.05 24 1 -0.03 -0.11 -0.23 0.03 -0.09 0.08 -0.02 0.37 0.13 25 1 0.08 0.11 -0.13 -0.06 -0.04 0.13 0.06 0.28 0.06 26 1 -0.02 -0.09 0.05 -0.03 -0.07 0.13 0.23 0.30 -0.04 27 1 0.10 0.14 -0.18 -0.02 0.02 0.00 -0.16 -0.03 0.10 28 1 -0.04 -0.16 0.13 0.03 -0.00 -0.01 0.01 -0.11 0.08 29 1 -0.09 -0.18 -0.11 0.05 -0.01 0.00 -0.03 -0.11 -0.00 4 5 6 A A A Frequencies -- 96.7581 151.9694 155.6813 Red. masses -- 3.5043 1.1678 2.9676 Frc consts -- 0.0193 0.0159 0.0424 IR Inten -- 0.5909 0.0814 0.0171 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.12 -0.00 -0.00 0.02 -0.00 0.01 -0.04 2 6 -0.00 0.04 0.15 -0.00 0.00 0.01 0.00 -0.01 -0.01 3 6 -0.06 0.07 0.01 0.01 -0.01 0.05 -0.02 0.02 -0.16 4 6 -0.10 0.07 -0.13 -0.01 0.00 0.01 0.01 0.00 -0.04 5 6 -0.09 0.05 -0.12 -0.02 0.01 -0.05 0.05 -0.04 0.15 6 6 -0.02 0.02 0.04 -0.02 0.02 -0.05 0.05 -0.05 0.20 7 6 0.02 0.01 0.18 -0.01 0.02 -0.05 0.05 -0.05 0.18 8 1 0.06 -0.01 0.29 -0.02 0.02 -0.07 0.06 -0.07 0.25 9 6 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.01 -0.01 0.04 10 8 -0.02 -0.05 -0.00 -0.00 -0.01 0.01 -0.02 0.04 -0.13 11 6 0.03 0.02 -0.09 0.01 -0.01 0.03 -0.02 0.02 -0.08 12 1 0.02 0.01 -0.20 0.12 -0.13 0.54 0.05 -0.05 0.22 13 1 0.11 0.08 -0.07 -0.53 0.03 -0.17 -0.41 0.16 -0.23 14 1 -0.03 -0.03 -0.07 0.43 0.10 -0.36 0.27 -0.01 -0.43 15 1 -0.12 0.06 -0.24 -0.02 0.02 -0.07 0.05 -0.04 0.18 16 1 -0.15 0.10 -0.25 -0.00 -0.00 0.02 -0.01 0.02 -0.12 17 1 -0.08 0.09 -0.02 0.02 -0.02 0.11 -0.06 0.06 -0.35 18 6 0.08 -0.05 0.02 0.01 -0.01 0.01 -0.02 0.01 -0.02 19 6 0.15 -0.08 0.03 0.03 -0.01 0.01 -0.05 0.02 -0.03 20 1 0.21 -0.05 0.15 0.03 -0.02 0.02 -0.05 0.03 -0.04 21 1 0.04 -0.05 -0.01 0.03 -0.01 0.01 -0.05 0.02 -0.03 22 1 0.24 -0.15 -0.06 0.03 -0.01 0.01 -0.06 0.01 -0.02 23 6 0.01 -0.11 -0.15 0.00 -0.01 -0.01 -0.01 0.01 0.02 24 1 -0.03 -0.10 -0.16 -0.00 -0.00 -0.01 0.01 0.00 0.02 25 1 0.09 -0.19 -0.24 0.01 -0.02 -0.02 -0.03 0.03 0.04 26 1 -0.12 -0.08 -0.20 -0.01 -0.00 -0.02 0.02 0.00 0.04 27 1 0.19 -0.08 0.06 0.02 -0.01 0.01 -0.04 0.01 -0.02 28 1 -0.04 0.07 0.07 -0.01 -0.00 0.02 0.01 0.01 -0.04 29 1 -0.04 0.07 0.13 0.00 -0.01 0.02 -0.00 0.02 -0.02 7 8 9 A A A Frequencies -- 182.0413 225.1783 248.6404 Red. masses -- 3.0544 1.0721 1.7709 Frc consts -- 0.0596 0.0320 0.0645 IR Inten -- 2.7676 0.1091 0.3781 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.16 -0.01 -0.01 -0.01 -0.01 0.02 0.03 0.02 2 6 -0.04 -0.01 -0.02 -0.00 -0.01 0.01 -0.01 0.06 -0.06 3 6 0.03 0.00 -0.03 0.01 -0.01 0.02 -0.06 0.06 -0.08 4 6 0.06 0.05 0.01 0.01 0.00 -0.00 -0.05 0.01 0.01 5 6 0.01 0.10 0.05 -0.00 0.01 -0.02 -0.02 -0.03 0.09 6 6 -0.04 0.10 0.04 -0.01 0.01 0.00 -0.01 -0.00 -0.01 7 6 -0.07 0.06 0.01 -0.01 -0.00 0.02 -0.01 0.05 -0.09 8 1 -0.11 0.06 0.02 -0.01 -0.00 0.02 0.00 0.06 -0.13 9 6 0.03 0.02 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 10 8 -0.03 -0.12 -0.03 -0.01 -0.01 0.00 -0.00 0.01 -0.00 11 6 0.24 0.04 -0.04 0.02 0.01 -0.00 -0.03 -0.01 0.01 12 1 0.30 -0.09 -0.10 0.02 -0.01 -0.00 -0.04 0.01 0.01 13 1 0.29 0.11 -0.03 0.02 0.01 -0.00 -0.03 -0.03 0.01 14 1 0.27 0.11 -0.03 0.02 0.01 -0.00 -0.04 -0.01 0.02 15 1 0.04 0.15 0.08 -0.00 0.03 -0.04 -0.00 -0.07 0.19 16 1 0.12 0.06 0.01 0.01 0.01 -0.01 -0.07 0.00 0.04 17 1 0.06 -0.03 -0.05 0.01 -0.02 0.02 -0.09 0.10 -0.12 18 6 -0.08 -0.05 -0.01 -0.00 -0.00 -0.01 0.02 -0.03 0.03 19 6 0.02 -0.04 0.05 -0.02 -0.02 -0.03 0.11 -0.06 0.04 20 1 -0.06 -0.16 -0.05 0.13 0.14 0.20 -0.02 -0.28 -0.13 21 1 0.23 -0.09 0.14 -0.33 0.06 -0.14 0.45 -0.12 0.11 22 1 -0.03 0.17 0.11 0.14 -0.28 -0.19 0.00 0.20 0.16 23 6 -0.06 0.04 -0.02 0.02 0.02 0.03 0.02 -0.07 0.02 24 1 -0.13 0.05 -0.04 -0.17 -0.19 -0.31 -0.10 -0.27 -0.26 25 1 -0.05 0.11 -0.03 0.09 0.49 0.02 0.09 0.27 0.00 26 1 -0.00 0.03 0.00 0.15 -0.20 0.42 0.06 -0.25 0.35 27 1 -0.15 -0.02 -0.06 -0.02 -0.00 -0.01 0.04 -0.03 0.04 28 1 -0.20 -0.23 0.15 -0.01 -0.00 -0.02 0.01 0.06 -0.03 29 1 -0.08 -0.31 -0.13 -0.02 0.01 -0.01 0.07 0.04 0.06 10 11 12 A A A Frequencies -- 250.3089 293.3063 350.4310 Red. masses -- 1.5765 3.1091 2.5737 Frc consts -- 0.0582 0.1576 0.1862 IR Inten -- 0.4815 1.3849 3.2218 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.04 0.04 -0.01 -0.06 0.09 0.14 0.05 2 6 -0.01 0.01 -0.06 -0.01 -0.02 -0.01 -0.02 -0.11 -0.01 3 6 -0.02 0.02 -0.10 -0.03 -0.01 -0.02 0.03 -0.11 -0.05 4 6 -0.00 0.00 -0.00 -0.02 0.01 0.00 0.09 -0.03 -0.03 5 6 0.02 -0.02 0.09 -0.05 0.05 0.04 0.05 0.02 0.01 6 6 -0.00 0.00 -0.02 -0.09 0.05 0.02 -0.05 0.02 -0.00 7 6 -0.02 0.02 -0.09 -0.08 0.04 -0.00 -0.06 -0.07 -0.02 8 1 -0.03 0.03 -0.13 -0.12 0.03 -0.01 -0.11 -0.08 -0.03 9 6 -0.00 0.00 -0.01 -0.09 0.01 0.02 -0.08 0.04 0.02 10 8 -0.00 -0.00 -0.00 -0.14 -0.08 0.01 -0.12 -0.05 0.02 11 6 0.00 -0.00 0.00 0.02 0.03 0.00 0.07 0.06 0.00 12 1 0.00 -0.00 0.00 0.06 -0.05 -0.02 0.13 -0.07 -0.03 13 1 0.01 -0.01 0.01 0.05 0.06 0.01 0.11 0.12 0.01 14 1 -0.00 0.01 0.02 0.05 0.08 0.01 0.12 0.14 0.01 15 1 0.04 -0.04 0.20 -0.03 0.09 0.08 0.08 0.08 0.05 16 1 0.00 -0.01 0.03 0.03 0.02 -0.00 0.16 -0.02 -0.05 17 1 -0.03 0.03 -0.14 -0.03 -0.00 -0.04 0.08 -0.17 -0.10 18 6 -0.00 -0.01 0.06 0.12 0.01 -0.08 0.03 0.05 0.09 19 6 0.06 -0.03 0.08 0.07 0.04 -0.09 -0.02 0.00 0.01 20 1 0.27 0.17 0.45 0.11 0.12 -0.04 -0.09 -0.05 -0.10 21 1 -0.36 0.05 -0.02 -0.06 0.07 -0.12 0.08 0.01 -0.03 22 1 0.33 -0.33 -0.18 0.09 -0.06 -0.13 -0.12 0.01 0.09 23 6 -0.03 0.02 -0.02 0.21 -0.09 0.15 -0.04 0.01 -0.06 24 1 -0.00 0.15 0.13 0.51 -0.06 0.34 -0.14 -0.04 -0.17 25 1 -0.02 -0.19 -0.05 -0.03 -0.27 0.35 0.10 0.03 -0.18 26 1 -0.09 0.14 -0.22 0.25 -0.03 0.05 -0.16 -0.02 -0.02 27 1 0.01 -0.02 0.08 0.13 0.02 -0.10 0.09 0.02 0.15 28 1 0.02 -0.03 0.07 0.03 -0.02 -0.04 0.34 0.25 -0.20 29 1 0.05 -0.04 0.05 -0.02 -0.01 -0.10 0.05 0.41 0.28 13 14 15 A A A Frequencies -- 366.1412 391.1062 416.9677 Red. masses -- 4.1353 2.2759 2.0363 Frc consts -- 0.3266 0.2051 0.2086 IR Inten -- 0.5493 0.0768 0.1179 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.04 -0.03 0.09 -0.13 -0.03 -0.02 0.08 2 6 -0.06 -0.08 -0.01 -0.02 0.01 -0.06 -0.02 -0.01 0.02 3 6 -0.15 -0.10 0.02 0.05 -0.01 0.03 0.01 -0.01 -0.01 4 6 -0.15 -0.08 0.02 0.06 0.01 0.04 0.02 0.00 -0.01 5 6 -0.10 -0.10 -0.01 0.03 0.04 -0.08 0.03 -0.00 0.01 6 6 0.02 -0.05 -0.01 0.01 0.00 0.02 0.00 -0.00 -0.02 7 6 -0.01 -0.11 -0.02 0.01 -0.02 0.06 -0.01 -0.01 -0.01 8 1 -0.02 -0.11 -0.01 0.02 -0.03 0.13 -0.01 -0.01 -0.01 9 6 0.05 0.10 0.01 0.00 -0.02 0.02 0.02 -0.00 -0.02 10 8 0.10 0.22 0.03 -0.01 -0.04 -0.01 0.03 0.00 -0.00 11 6 0.22 0.16 -0.01 -0.03 -0.02 -0.00 -0.00 -0.01 -0.00 12 1 0.32 -0.07 -0.09 -0.05 0.02 -0.01 -0.01 0.01 0.02 13 1 0.30 0.29 0.00 -0.04 -0.02 -0.01 -0.01 -0.04 -0.00 14 1 0.30 0.29 -0.00 -0.05 -0.07 -0.02 -0.01 -0.01 0.00 15 1 -0.15 -0.20 -0.04 0.02 0.09 -0.18 0.04 -0.00 0.04 16 1 -0.14 -0.09 0.02 0.08 -0.00 0.09 0.03 0.00 -0.01 17 1 -0.17 -0.07 0.03 0.07 -0.04 0.05 0.03 -0.03 -0.03 18 6 -0.03 0.00 -0.03 -0.13 0.01 -0.05 -0.01 0.20 0.06 19 6 0.06 0.00 0.00 0.14 -0.02 0.05 0.06 0.02 -0.14 20 1 0.09 -0.04 0.09 0.22 -0.15 0.31 0.03 -0.21 -0.08 21 1 0.06 -0.01 0.02 0.18 -0.05 0.11 0.18 0.15 -0.43 22 1 0.14 0.04 -0.06 0.38 0.12 -0.15 0.07 -0.16 -0.16 23 6 -0.00 -0.03 0.05 -0.11 -0.03 0.09 -0.10 -0.06 0.05 24 1 0.10 -0.04 0.10 0.05 -0.07 0.14 0.09 -0.23 -0.03 25 1 -0.09 -0.07 0.12 -0.23 -0.10 0.19 -0.10 -0.20 0.04 26 1 0.01 -0.03 0.04 -0.11 -0.04 0.09 -0.38 -0.11 0.15 27 1 -0.04 0.01 -0.05 -0.16 0.01 -0.06 0.01 0.19 0.06 28 1 0.03 0.04 -0.12 0.04 0.19 -0.33 -0.02 -0.17 0.35 29 1 -0.06 0.09 0.02 0.01 0.26 0.06 -0.10 -0.21 -0.14 16 17 18 A A A Frequencies -- 429.8942 475.2633 506.3248 Red. masses -- 3.1232 3.5264 3.4307 Frc consts -- 0.3401 0.4693 0.5182 IR Inten -- 0.2690 1.2710 4.7389 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.05 0.05 0.02 -0.09 0.03 0.00 2 6 -0.00 0.01 -0.02 -0.08 -0.13 0.11 0.03 0.01 0.24 3 6 -0.05 0.04 -0.17 -0.06 -0.11 -0.02 0.07 0.07 0.01 4 6 0.04 -0.05 0.21 -0.00 0.07 -0.04 0.03 0.02 -0.11 5 6 -0.02 0.01 -0.05 -0.03 0.13 0.12 0.13 -0.12 0.10 6 6 -0.04 0.05 -0.19 -0.03 0.12 -0.02 0.00 -0.06 -0.11 7 6 0.04 -0.04 0.18 -0.13 -0.02 0.01 0.05 -0.03 0.00 8 1 0.10 -0.11 0.50 -0.31 -0.03 -0.06 0.14 0.04 -0.20 9 6 -0.03 0.03 -0.14 0.16 0.00 -0.11 -0.11 0.03 -0.16 10 8 0.02 -0.01 0.06 0.20 -0.01 -0.02 -0.05 0.00 0.08 11 6 0.00 -0.00 0.01 -0.03 -0.10 -0.01 0.02 0.02 0.00 12 1 0.03 -0.04 0.15 -0.15 0.18 0.15 0.12 -0.17 0.13 13 1 -0.01 -0.19 0.03 -0.16 -0.37 -0.02 0.08 -0.18 0.05 14 1 0.04 0.16 0.10 -0.14 -0.18 0.03 0.12 0.34 0.15 15 1 -0.02 0.00 -0.03 -0.00 0.13 0.20 0.16 -0.14 0.22 16 1 0.10 -0.11 0.51 0.12 0.11 -0.16 -0.13 0.05 -0.31 17 1 -0.09 0.08 -0.35 -0.02 -0.17 -0.16 0.04 0.09 -0.19 18 6 0.02 -0.00 0.01 0.00 -0.02 -0.03 -0.06 -0.04 -0.09 19 6 -0.02 -0.00 -0.00 0.00 0.02 -0.01 0.01 0.02 -0.01 20 1 -0.02 0.02 -0.03 0.00 0.04 -0.02 0.04 0.02 0.05 21 1 -0.02 0.00 -0.01 -0.00 -0.01 0.05 0.02 -0.03 0.08 22 1 -0.05 -0.02 0.02 0.00 0.06 0.00 0.09 0.12 -0.07 23 6 0.02 0.00 -0.01 0.03 -0.01 0.01 -0.03 0.00 0.03 24 1 -0.01 0.01 -0.02 0.07 0.01 0.05 0.04 0.02 0.09 25 1 0.04 0.01 -0.03 -0.03 0.00 0.06 -0.14 0.03 0.13 26 1 0.02 0.00 -0.01 0.09 -0.00 0.00 0.09 -0.00 0.03 27 1 0.02 -0.00 0.01 0.01 -0.02 -0.03 -0.08 -0.03 -0.10 28 1 0.01 -0.02 0.04 0.07 0.15 -0.20 -0.18 0.10 -0.10 29 1 0.01 -0.03 -0.00 -0.15 0.28 0.17 -0.17 0.12 0.04 19 20 21 A A A Frequencies -- 589.6930 611.4614 649.9373 Red. masses -- 3.6841 4.0688 3.6248 Frc consts -- 0.7548 0.8963 0.9021 IR Inten -- 9.7606 17.6966 0.9174 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.06 0.11 -0.09 0.02 0.06 -0.09 0.04 0.04 2 6 -0.14 0.03 0.06 -0.06 -0.03 0.07 -0.17 0.05 -0.18 3 6 0.04 0.07 -0.07 -0.09 0.02 -0.03 -0.04 0.03 0.05 4 6 0.10 0.05 0.06 -0.01 0.09 0.06 0.02 0.13 0.03 5 6 0.11 -0.00 -0.09 0.09 -0.03 -0.06 0.11 0.00 -0.05 6 6 -0.05 -0.06 -0.06 0.11 -0.00 -0.10 0.08 -0.08 0.20 7 6 -0.09 -0.04 -0.05 0.06 -0.14 -0.08 -0.03 -0.13 -0.02 8 1 0.02 -0.04 0.00 0.10 -0.14 -0.06 0.02 -0.12 -0.02 9 6 -0.03 -0.11 0.17 0.14 0.08 0.12 -0.04 0.05 -0.18 10 8 0.02 0.14 -0.03 -0.04 -0.20 -0.07 0.01 -0.02 0.05 11 6 0.05 -0.15 -0.03 -0.05 0.24 0.08 -0.00 0.00 -0.04 12 1 0.09 -0.30 -0.30 -0.21 0.56 0.04 0.05 -0.05 0.23 13 1 0.10 0.29 -0.06 -0.17 0.33 0.03 0.03 -0.45 0.03 14 1 0.08 -0.33 -0.21 -0.17 -0.12 -0.06 0.03 0.37 0.23 15 1 0.15 0.04 -0.02 0.04 -0.21 0.00 0.02 0.00 -0.32 16 1 0.05 0.00 0.24 -0.04 0.06 0.16 -0.04 0.13 -0.01 17 1 0.12 -0.04 -0.14 -0.04 -0.04 -0.11 0.10 -0.14 0.21 18 6 0.02 -0.02 -0.02 -0.00 -0.02 -0.03 0.04 0.01 0.04 19 6 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.00 -0.02 0.03 20 1 -0.01 0.07 -0.06 0.00 0.03 -0.02 -0.02 0.01 -0.03 21 1 -0.03 -0.01 0.03 -0.01 -0.01 0.03 -0.03 -0.00 -0.01 22 1 -0.04 0.01 0.03 -0.01 0.03 -0.01 -0.07 -0.08 0.07 23 6 0.08 -0.02 -0.01 0.03 -0.01 -0.00 0.09 -0.02 -0.02 24 1 0.13 0.00 0.04 0.06 0.01 0.03 0.09 -0.01 -0.01 25 1 -0.00 0.03 0.08 -0.04 0.02 0.06 0.09 -0.00 -0.01 26 1 0.19 -0.02 0.00 0.10 -0.01 0.01 0.10 -0.02 -0.01 27 1 0.10 -0.05 0.01 0.03 -0.03 -0.02 0.11 -0.02 0.07 28 1 -0.17 0.10 0.04 -0.13 0.02 0.06 -0.09 -0.01 0.14 29 1 -0.22 0.11 0.11 -0.14 0.02 0.03 -0.05 -0.07 -0.04 22 23 24 A A A Frequencies -- 709.7130 727.8665 799.9389 Red. masses -- 2.2220 3.8247 2.1293 Frc consts -- 0.6594 1.1938 0.8028 IR Inten -- 19.3772 6.3977 15.6754 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 0.14 -0.07 -0.08 0.05 -0.04 0.15 2 6 0.03 -0.01 0.11 0.08 -0.09 0.09 0.04 -0.01 0.02 3 6 0.03 0.01 -0.09 -0.15 -0.01 0.01 -0.03 -0.00 -0.08 4 6 0.05 -0.13 0.12 -0.05 0.25 0.15 -0.02 0.02 -0.03 5 6 -0.05 -0.01 -0.09 0.03 0.11 -0.01 -0.03 0.03 -0.05 6 6 0.01 -0.04 0.16 0.10 0.03 0.00 0.04 -0.01 0.09 7 6 -0.03 0.08 -0.07 0.09 -0.12 -0.08 0.02 0.01 -0.05 8 1 -0.11 0.17 -0.45 -0.02 -0.07 -0.34 0.04 -0.01 0.05 9 6 0.02 0.01 -0.03 -0.08 -0.01 0.03 -0.02 0.01 -0.02 10 8 0.02 -0.02 0.00 -0.07 0.05 0.02 -0.01 0.00 0.01 11 6 -0.01 0.04 0.00 0.01 -0.14 -0.03 -0.01 -0.01 -0.02 12 1 -0.01 0.08 0.07 0.07 -0.30 -0.11 0.02 -0.06 0.04 13 1 -0.01 -0.08 0.01 0.06 -0.02 -0.02 0.02 -0.12 0.00 14 1 -0.01 0.10 0.06 0.06 -0.09 -0.05 0.01 0.09 0.05 15 1 -0.12 0.15 -0.51 -0.10 -0.03 -0.25 0.02 -0.05 0.22 16 1 -0.02 -0.08 -0.13 -0.02 0.32 -0.11 0.14 -0.09 0.50 17 1 -0.09 0.14 -0.49 -0.19 0.03 -0.41 0.07 -0.09 0.40 18 6 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.02 -0.10 -0.05 19 6 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.05 0.08 -0.12 20 1 0.00 0.01 -0.02 0.01 -0.02 0.02 0.07 0.21 -0.14 21 1 -0.00 0.01 -0.00 0.01 -0.00 -0.00 -0.01 0.02 0.03 22 1 0.00 0.02 -0.01 0.03 0.02 -0.03 0.06 0.20 -0.12 23 6 -0.01 0.00 0.00 -0.05 0.01 0.02 -0.10 -0.00 0.02 24 1 0.01 0.00 0.01 -0.10 0.01 -0.02 -0.13 0.09 0.12 25 1 -0.03 0.01 0.02 0.01 -0.02 -0.05 -0.22 0.11 0.14 26 1 0.02 -0.00 0.01 -0.13 0.02 -0.00 0.13 0.01 0.00 27 1 -0.00 -0.00 -0.01 -0.10 0.03 -0.05 0.05 -0.11 -0.04 28 1 -0.04 0.03 -0.01 0.13 -0.10 -0.04 0.07 0.03 -0.00 29 1 -0.06 0.06 0.06 0.14 -0.09 -0.09 0.10 0.05 0.27 25 26 27 A A A Frequencies -- 833.3102 869.9867 906.1570 Red. masses -- 1.7604 2.0832 1.7456 Frc consts -- 0.7202 0.9290 0.8445 IR Inten -- 9.7647 1.1046 1.7114 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.10 -0.03 0.17 0.06 -0.09 -0.08 0.04 2 6 0.03 -0.03 0.11 0.05 0.01 -0.02 0.04 -0.01 0.01 3 6 -0.02 0.01 -0.07 -0.04 -0.12 -0.01 -0.02 -0.03 -0.01 4 6 -0.01 0.01 -0.05 0.02 -0.07 -0.01 0.00 -0.02 0.01 5 6 -0.02 0.02 -0.08 -0.04 0.06 0.03 -0.03 0.02 0.03 6 6 0.02 -0.01 0.07 0.07 0.05 -0.01 0.08 0.03 0.02 7 6 0.01 0.00 -0.00 0.09 0.00 -0.02 0.07 0.06 -0.11 8 1 -0.05 0.06 -0.27 0.10 -0.01 0.02 0.24 -0.09 0.53 9 6 -0.00 0.00 -0.01 -0.02 0.03 0.01 -0.01 0.03 0.01 10 8 -0.00 0.00 0.00 -0.04 0.01 0.01 -0.04 0.00 0.01 11 6 -0.00 -0.00 -0.01 -0.00 -0.05 -0.01 -0.01 -0.04 -0.02 12 1 0.01 -0.02 0.02 0.01 -0.09 -0.03 0.02 -0.09 0.01 13 1 0.01 -0.07 0.00 0.01 -0.03 -0.01 0.02 -0.08 -0.00 14 1 0.00 0.06 0.03 0.01 -0.05 -0.02 0.01 0.02 0.01 15 1 0.08 -0.08 0.36 -0.06 0.07 -0.04 -0.08 -0.02 -0.08 16 1 0.15 -0.13 0.61 0.21 -0.02 -0.13 0.07 0.01 -0.11 17 1 0.06 -0.06 0.27 -0.06 -0.10 -0.01 -0.03 -0.01 0.07 18 6 -0.00 0.07 0.01 -0.04 0.02 -0.06 -0.04 0.04 -0.00 19 6 -0.04 -0.06 0.08 -0.05 -0.05 0.02 -0.01 0.01 0.05 20 1 -0.05 -0.18 0.13 0.01 -0.07 0.17 -0.07 -0.17 0.03 21 1 0.01 -0.03 0.00 0.01 -0.15 0.21 0.05 0.12 -0.21 22 1 -0.01 -0.11 0.05 0.10 0.18 -0.08 -0.05 -0.20 0.05 23 6 0.06 0.01 -0.01 0.01 -0.01 -0.04 0.07 0.00 -0.03 24 1 0.11 -0.08 -0.09 0.11 0.02 0.05 0.19 -0.07 -0.06 25 1 0.13 -0.09 -0.08 -0.17 0.10 0.13 0.03 -0.07 -0.00 26 1 -0.12 -0.00 0.01 0.24 -0.04 0.00 -0.01 -0.02 0.01 27 1 -0.07 0.08 -0.01 0.19 -0.10 0.14 -0.14 0.15 -0.20 28 1 -0.06 -0.01 -0.02 -0.21 -0.05 0.50 -0.04 0.11 -0.31 29 1 -0.13 0.00 -0.19 -0.10 -0.21 -0.32 -0.09 0.21 0.31 28 29 30 A A A Frequencies -- 922.5129 935.6094 947.7001 Red. masses -- 1.6216 1.3373 1.5309 Frc consts -- 0.8131 0.6897 0.8101 IR Inten -- 4.9275 1.4970 2.0423 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 -0.03 -0.07 -0.01 0.00 0.05 -0.03 0.05 2 6 0.00 -0.02 0.08 0.00 0.01 -0.03 0.01 -0.01 0.01 3 6 0.01 0.03 -0.01 -0.01 -0.02 -0.00 -0.01 0.04 -0.11 4 6 0.00 0.02 0.02 0.00 -0.02 -0.01 -0.00 0.02 0.03 5 6 0.02 -0.01 -0.01 -0.01 0.01 0.01 0.02 -0.02 0.09 6 6 -0.04 -0.04 0.04 0.03 0.02 -0.01 -0.03 -0.01 -0.03 7 6 -0.08 0.02 -0.13 0.05 0.00 0.03 -0.01 -0.01 0.04 8 1 0.08 -0.19 0.73 0.02 0.05 -0.17 -0.06 0.05 -0.19 9 6 0.01 -0.02 0.00 -0.00 0.02 0.00 -0.00 -0.03 -0.02 10 8 0.02 -0.00 -0.01 -0.02 0.00 0.01 0.02 -0.00 -0.00 11 6 -0.00 0.03 -0.01 0.00 -0.02 -0.00 -0.01 0.02 0.03 12 1 0.01 0.02 0.06 -0.00 -0.01 -0.02 -0.00 -0.02 -0.06 13 1 0.01 -0.05 0.01 -0.01 -0.01 -0.01 0.01 0.16 0.02 14 1 -0.01 0.10 0.05 -0.00 -0.06 -0.02 0.02 -0.02 -0.04 15 1 0.03 0.02 -0.02 -0.03 -0.01 -0.03 -0.11 0.11 -0.51 16 1 -0.09 0.03 -0.03 0.06 -0.02 -0.01 -0.06 0.04 -0.09 17 1 0.03 0.01 -0.01 -0.01 -0.02 0.03 0.15 -0.12 0.60 18 6 0.02 0.01 -0.03 0.05 -0.01 0.00 -0.06 0.04 -0.04 19 6 -0.01 -0.06 -0.01 0.07 -0.05 -0.03 -0.04 -0.02 0.01 20 1 0.05 0.13 0.03 0.08 0.43 -0.27 -0.01 -0.09 0.13 21 1 -0.09 -0.18 0.27 -0.24 -0.15 0.25 0.01 -0.07 0.09 22 1 0.03 0.17 -0.02 -0.16 0.02 0.18 0.07 0.10 -0.08 23 6 -0.02 0.04 0.01 -0.02 0.08 0.02 0.04 0.02 -0.04 24 1 0.08 -0.08 -0.07 0.24 -0.19 -0.14 0.23 -0.10 -0.07 25 1 -0.01 -0.07 -0.01 -0.04 -0.17 0.01 -0.07 -0.05 0.04 26 1 -0.20 0.00 0.08 -0.40 -0.02 0.18 -0.03 -0.04 0.05 27 1 -0.09 -0.08 0.16 -0.23 -0.08 0.18 -0.12 0.02 -0.01 28 1 0.06 -0.06 0.14 -0.09 0.04 -0.08 0.14 -0.02 0.01 29 1 -0.03 -0.08 -0.20 -0.07 0.05 0.05 0.04 0.02 0.09 31 32 33 A A A Frequencies -- 955.4013 959.0589 968.0138 Red. masses -- 1.7897 1.9796 1.5283 Frc consts -- 0.9625 1.0728 0.8438 IR Inten -- 7.5163 25.2264 0.4151 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.10 0.05 -0.03 0.05 -0.04 0.00 0.01 2 6 0.00 -0.00 0.06 -0.01 0.00 -0.02 -0.00 0.01 -0.00 3 6 -0.03 0.01 -0.08 0.02 0.05 0.03 -0.01 -0.02 0.00 4 6 0.00 -0.04 0.00 -0.02 -0.04 -0.01 0.01 -0.01 -0.00 5 6 0.03 -0.03 0.06 0.03 -0.05 -0.04 -0.01 0.01 0.00 6 6 0.01 0.02 -0.01 -0.01 0.02 0.01 0.02 0.01 -0.00 7 6 -0.00 -0.00 -0.03 -0.03 -0.03 0.01 0.02 0.01 -0.00 8 1 0.01 -0.04 0.12 -0.12 -0.02 -0.05 0.05 0.02 -0.02 9 6 0.01 0.08 0.01 0.02 0.14 0.03 -0.00 -0.01 -0.00 10 8 -0.04 0.01 0.01 -0.08 0.03 0.02 0.00 -0.00 -0.00 11 6 0.06 -0.05 -0.02 0.13 -0.08 -0.05 -0.02 0.00 0.00 12 1 -0.05 0.17 0.03 -0.10 0.40 0.12 0.02 -0.07 -0.02 13 1 -0.08 -0.16 -0.05 -0.17 -0.43 -0.11 0.03 0.05 0.01 14 1 -0.07 -0.24 -0.03 -0.15 -0.44 -0.02 0.02 0.06 0.00 15 1 -0.06 0.07 -0.37 0.06 -0.09 0.08 -0.01 0.01 0.01 16 1 -0.03 -0.03 -0.06 -0.18 -0.07 0.04 0.06 -0.00 -0.01 17 1 0.08 -0.08 0.45 -0.05 0.14 -0.09 -0.01 -0.02 -0.02 18 6 0.08 -0.04 0.05 -0.06 0.02 -0.02 -0.07 -0.04 0.07 19 6 0.04 0.03 0.00 -0.04 -0.01 -0.02 -0.03 0.06 -0.11 20 1 0.00 0.05 -0.11 0.01 -0.07 0.13 0.07 -0.00 0.16 21 1 0.01 0.08 -0.11 0.03 -0.06 0.09 0.09 -0.06 0.12 22 1 -0.06 -0.11 0.07 0.10 0.16 -0.12 0.22 0.37 -0.28 23 6 -0.05 -0.03 0.08 0.05 0.01 -0.04 0.11 -0.03 0.06 24 1 -0.40 0.15 0.09 0.17 -0.08 -0.06 -0.23 -0.01 -0.10 25 1 0.17 0.05 -0.12 -0.01 -0.05 0.01 0.51 -0.14 -0.31 26 1 -0.00 0.07 -0.10 -0.02 -0.03 0.03 -0.18 0.06 -0.10 27 1 0.16 -0.02 -0.01 -0.13 -0.00 0.03 -0.26 -0.09 0.20 28 1 -0.18 0.02 -0.02 0.14 -0.03 0.03 -0.09 0.02 -0.01 29 1 -0.12 -0.02 -0.20 0.09 -0.00 0.10 -0.03 0.01 0.02 34 35 36 A A A Frequencies -- 1003.2394 1019.7893 1047.8961 Red. masses -- 1.3450 6.2254 1.9099 Frc consts -- 0.7976 3.8145 1.2357 IR Inten -- 0.3882 0.6333 0.6889 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.03 -0.01 0.00 0.00 -0.00 0.00 2 6 0.00 0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 3 6 0.02 -0.01 0.06 -0.30 -0.24 0.02 -0.00 0.00 -0.00 4 6 -0.03 0.03 -0.12 -0.01 0.04 0.00 -0.00 0.00 -0.01 5 6 0.02 -0.02 0.09 0.36 -0.16 -0.11 0.01 -0.01 0.04 6 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.02 -0.07 7 6 -0.00 -0.00 -0.02 -0.06 0.39 0.10 0.01 -0.00 0.02 8 1 0.01 -0.02 0.06 -0.13 0.39 0.12 -0.03 0.03 -0.12 9 6 -0.00 0.00 -0.02 -0.01 -0.01 -0.00 0.05 -0.05 0.20 10 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.04 11 6 0.00 -0.00 0.02 -0.00 -0.00 0.00 -0.03 0.04 -0.15 12 1 -0.01 0.01 -0.04 -0.01 0.02 0.00 0.07 -0.08 0.32 13 1 -0.01 0.08 0.00 0.00 -0.00 0.00 0.12 -0.60 -0.01 14 1 0.01 -0.07 -0.04 -0.00 -0.01 -0.01 -0.06 0.53 0.29 15 1 -0.12 0.13 -0.55 0.35 -0.20 -0.14 -0.04 0.04 -0.18 16 1 0.14 -0.14 0.66 -0.04 0.01 0.04 0.01 -0.01 0.06 17 1 -0.08 0.08 -0.36 -0.30 -0.26 -0.03 0.00 -0.00 -0.00 18 6 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 1 0.00 0.00 0.00 -0.00 -0.02 0.02 -0.00 -0.00 -0.00 21 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 22 1 0.00 0.01 -0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 24 1 0.01 -0.00 0.00 0.02 -0.01 -0.00 0.00 -0.00 0.00 25 1 -0.01 0.00 0.00 -0.02 0.00 0.01 -0.00 0.00 0.00 26 1 0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 27 1 -0.00 -0.00 0.00 -0.01 0.01 -0.02 0.00 0.00 0.00 28 1 0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 29 1 0.01 -0.00 0.00 0.03 -0.00 0.01 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1089.5133 1101.5781 1126.3422 Red. masses -- 1.6348 1.9774 1.7258 Frc consts -- 1.1434 1.4138 1.2900 IR Inten -- 0.4369 8.6180 6.6708 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.02 -0.03 -0.01 -0.00 -0.01 -0.07 0.04 2 6 0.02 0.06 0.03 0.02 -0.02 -0.02 -0.03 0.01 -0.03 3 6 -0.08 -0.04 0.01 0.05 -0.06 -0.02 -0.07 0.02 0.03 4 6 0.02 -0.03 -0.01 0.02 0.14 0.03 0.02 -0.04 -0.01 5 6 0.02 0.06 0.01 -0.10 -0.02 0.02 0.02 0.04 0.00 6 6 -0.08 -0.07 0.00 -0.07 -0.11 -0.01 -0.03 -0.02 0.00 7 6 0.01 -0.06 -0.02 0.05 0.08 0.01 0.05 -0.02 -0.00 8 1 0.20 -0.04 -0.04 0.34 0.12 -0.05 0.26 0.03 -0.10 9 6 -0.02 -0.06 -0.01 -0.04 -0.08 -0.01 -0.01 -0.03 -0.00 10 8 0.01 0.02 0.00 -0.01 0.03 0.01 0.00 0.01 0.00 11 6 0.05 0.04 -0.00 0.09 0.05 -0.01 0.01 0.01 0.00 12 1 -0.05 0.25 0.07 -0.09 0.45 0.13 -0.02 0.09 0.02 13 1 -0.07 -0.06 -0.03 -0.13 -0.14 -0.06 -0.02 -0.01 -0.01 14 1 -0.06 -0.07 0.03 -0.11 -0.16 0.04 -0.02 -0.02 0.01 15 1 0.18 0.44 0.06 -0.21 -0.27 -0.01 0.17 0.39 0.06 16 1 0.20 -0.00 -0.04 0.25 0.18 -0.02 0.10 -0.03 -0.03 17 1 -0.15 0.05 0.05 0.27 -0.34 -0.14 -0.24 0.24 0.07 18 6 -0.06 -0.06 -0.02 0.02 0.02 0.01 0.13 0.06 -0.08 19 6 0.03 0.04 0.02 -0.01 -0.01 -0.01 -0.07 -0.06 -0.00 20 1 -0.03 -0.02 -0.10 0.01 0.01 0.02 0.01 -0.11 0.20 21 1 0.00 0.13 -0.17 -0.00 -0.03 0.05 0.04 -0.16 0.19 22 1 -0.06 -0.16 0.07 0.01 0.04 -0.02 0.10 0.13 -0.12 23 6 0.03 0.02 -0.00 -0.01 -0.01 0.00 -0.04 0.01 0.06 24 1 0.08 -0.07 -0.07 -0.02 0.02 0.02 -0.19 0.05 0.02 25 1 0.05 -0.08 -0.03 -0.01 0.02 0.01 0.07 0.01 -0.04 26 1 -0.11 0.00 0.03 0.04 -0.00 -0.01 -0.14 0.06 -0.02 27 1 -0.24 0.04 -0.17 0.07 -0.02 0.06 0.25 0.08 -0.14 28 1 -0.34 0.08 0.04 0.06 -0.01 -0.02 0.22 -0.02 -0.12 29 1 0.37 -0.17 0.02 -0.14 0.06 -0.00 -0.35 0.18 0.06 40 41 42 A A A Frequencies -- 1136.7290 1188.7830 1191.8757 Red. masses -- 1.8233 1.7006 1.2239 Frc consts -- 1.3881 1.4160 1.0244 IR Inten -- 2.3131 11.6394 0.2129 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 -0.10 -0.03 -0.01 -0.04 0.01 -0.01 -0.02 2 6 0.02 -0.03 0.03 0.02 0.00 -0.00 -0.04 0.01 0.02 3 6 -0.05 0.03 0.01 0.01 -0.02 -0.01 -0.04 0.04 0.02 4 6 0.01 -0.02 -0.01 -0.03 0.00 0.01 0.08 -0.01 -0.02 5 6 0.02 0.03 0.00 0.01 0.01 0.00 -0.01 -0.04 -0.00 6 6 -0.03 -0.02 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 7 6 0.04 -0.01 -0.02 0.01 -0.00 -0.00 -0.03 -0.01 0.00 8 1 0.17 0.00 0.00 -0.00 -0.01 0.01 -0.07 -0.02 0.02 9 6 -0.01 -0.03 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 8 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 11 6 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 1 -0.02 0.08 0.02 0.00 -0.00 -0.00 0.00 -0.02 -0.00 13 1 -0.02 -0.01 -0.01 0.00 -0.00 0.00 0.01 0.00 0.00 14 1 -0.02 -0.01 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 15 1 0.14 0.31 0.03 0.07 0.15 0.02 -0.18 -0.43 -0.06 16 1 0.03 -0.02 -0.01 -0.23 -0.03 0.05 0.69 0.08 -0.13 17 1 -0.19 0.22 0.13 0.10 -0.13 -0.05 -0.26 0.33 0.13 18 6 -0.07 0.05 0.16 0.11 -0.11 0.08 0.03 -0.03 0.02 19 6 0.04 0.01 -0.05 -0.08 0.08 -0.01 -0.02 0.02 -0.00 20 1 0.06 0.18 -0.09 -0.05 -0.24 0.24 -0.02 -0.07 0.06 21 1 -0.06 -0.02 0.06 0.25 0.10 -0.13 0.07 0.03 -0.04 22 1 -0.04 0.10 0.03 0.19 0.08 -0.24 0.05 0.01 -0.06 23 6 0.01 -0.06 -0.09 -0.03 0.10 -0.05 -0.01 0.03 -0.01 24 1 0.16 0.05 0.11 0.31 -0.11 -0.08 0.09 -0.03 -0.02 25 1 -0.20 0.13 0.13 -0.25 -0.09 0.14 -0.07 -0.03 0.04 26 1 0.40 -0.10 -0.02 -0.19 -0.06 0.23 -0.05 -0.02 0.06 27 1 0.04 -0.11 0.44 0.26 -0.19 0.21 0.06 -0.05 0.05 28 1 0.30 -0.11 -0.05 -0.22 0.06 -0.14 -0.00 -0.01 -0.02 29 1 -0.07 0.07 0.00 0.02 -0.02 -0.01 0.07 -0.03 -0.00 43 44 45 A A A Frequencies -- 1212.6171 1246.8064 1283.8340 Red. masses -- 1.9250 1.5308 3.5978 Frc consts -- 1.6677 1.4021 3.4938 IR Inten -- 45.1988 2.8702 156.6523 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 -0.04 -0.01 -0.05 -0.02 -0.01 0.03 0.04 2 6 -0.18 0.08 0.07 0.01 0.07 0.03 0.17 -0.09 -0.08 3 6 -0.02 -0.01 0.00 0.00 -0.03 -0.01 0.02 -0.01 -0.01 4 6 0.02 -0.04 -0.01 -0.02 -0.01 0.00 0.01 0.12 0.02 5 6 -0.03 -0.00 0.01 0.00 0.02 0.00 -0.02 -0.06 -0.01 6 6 -0.02 -0.01 0.00 0.02 -0.03 -0.01 -0.24 -0.14 0.02 7 6 0.02 0.02 -0.00 -0.04 -0.02 0.00 -0.00 -0.00 0.00 8 1 0.68 0.13 -0.11 -0.12 -0.04 0.03 0.22 0.03 -0.05 9 6 0.06 0.13 0.02 0.01 0.01 0.00 0.14 0.25 0.03 10 8 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 0.02 -0.04 -0.01 11 6 -0.05 -0.04 0.00 -0.00 -0.00 -0.00 -0.08 -0.04 0.01 12 1 0.04 -0.22 -0.06 0.01 -0.03 -0.01 0.10 -0.42 -0.12 13 1 0.09 -0.01 0.04 0.00 -0.00 0.00 0.16 -0.09 0.08 14 1 0.06 0.02 -0.07 0.00 -0.00 -0.00 0.11 -0.03 -0.17 15 1 -0.01 0.06 0.01 -0.02 -0.05 -0.01 0.04 0.10 0.02 16 1 0.10 -0.03 -0.03 0.10 0.01 -0.02 0.07 0.14 0.01 17 1 0.24 -0.38 -0.14 0.08 -0.13 -0.03 -0.15 0.23 0.08 18 6 -0.01 -0.01 0.00 0.06 0.12 0.07 0.01 0.01 0.02 19 6 0.00 0.01 0.00 -0.03 -0.07 -0.06 0.00 -0.00 -0.00 20 1 -0.00 -0.01 -0.00 0.09 0.10 0.12 0.01 0.02 -0.00 21 1 0.01 0.01 -0.01 -0.04 -0.20 0.25 -0.01 -0.00 0.00 22 1 0.00 -0.01 -0.00 0.01 0.21 -0.05 -0.00 0.02 0.00 23 6 -0.00 0.01 -0.01 -0.02 -0.04 -0.02 0.00 -0.02 -0.01 24 1 0.03 -0.01 -0.01 -0.01 0.08 0.11 -0.01 0.03 0.03 25 1 -0.02 -0.01 0.01 -0.05 0.12 0.03 -0.03 0.03 0.02 26 1 0.00 -0.01 0.01 0.14 -0.02 -0.04 0.04 -0.01 -0.01 27 1 0.01 -0.02 0.01 0.09 0.24 -0.16 -0.17 0.05 -0.02 28 1 0.27 -0.09 0.00 -0.45 0.14 -0.26 -0.42 0.13 -0.05 29 1 0.18 -0.07 -0.01 0.47 -0.10 0.22 -0.26 0.07 -0.07 46 47 48 A A A Frequencies -- 1317.4601 1332.5621 1349.4818 Red. masses -- 1.3809 2.1904 1.8660 Frc consts -- 1.4122 2.2917 2.0021 IR Inten -- 4.3723 10.6293 1.5209 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.03 -0.03 0.03 0.03 0.01 -0.02 0.01 -0.00 2 6 0.04 -0.06 0.01 -0.06 -0.15 -0.02 0.04 0.04 0.00 3 6 -0.00 0.01 -0.00 -0.03 0.05 0.02 0.09 -0.11 -0.04 4 6 0.02 0.02 0.00 0.11 -0.00 -0.02 -0.08 -0.02 0.01 5 6 -0.01 -0.02 -0.00 -0.00 -0.05 -0.01 0.08 0.14 0.01 6 6 -0.05 0.01 0.01 -0.09 0.18 0.06 0.02 -0.02 -0.01 7 6 0.03 0.01 -0.01 0.08 -0.00 -0.02 -0.13 -0.03 0.02 8 1 0.04 0.00 0.02 0.44 0.05 -0.08 0.61 0.09 -0.11 9 6 0.01 0.01 0.00 -0.03 -0.06 -0.01 -0.00 -0.01 -0.00 10 8 0.01 -0.00 -0.00 0.02 0.01 -0.00 -0.00 -0.00 0.00 11 6 -0.01 -0.00 0.00 0.01 -0.02 -0.01 0.00 -0.02 -0.00 12 1 0.00 -0.03 -0.01 -0.07 0.15 0.05 -0.04 0.07 0.03 13 1 0.02 -0.01 0.01 -0.01 0.11 -0.02 0.01 0.06 -0.01 14 1 0.01 -0.00 -0.01 0.01 0.09 0.07 0.02 0.05 0.03 15 1 0.01 0.01 0.00 -0.10 -0.27 -0.04 -0.16 -0.44 -0.06 16 1 -0.09 0.01 0.03 -0.44 -0.09 0.08 -0.25 -0.04 0.04 17 1 -0.05 0.07 0.04 -0.06 0.09 0.04 -0.27 0.36 0.14 18 6 -0.06 -0.01 -0.02 0.04 -0.00 0.05 0.00 -0.01 -0.00 19 6 0.01 -0.01 -0.01 -0.01 -0.02 -0.02 -0.00 0.00 -0.00 20 1 0.01 0.00 -0.01 0.03 0.05 0.04 0.00 -0.01 0.01 21 1 -0.06 -0.05 0.07 0.03 -0.04 0.04 0.01 -0.00 0.01 22 1 -0.04 0.01 0.03 0.02 0.07 -0.04 -0.01 -0.02 0.00 23 6 0.02 0.04 0.04 -0.01 -0.01 -0.02 -0.00 0.00 0.00 24 1 0.03 -0.08 -0.10 0.02 0.04 0.06 0.00 -0.01 -0.01 25 1 0.12 -0.10 -0.07 -0.06 0.05 0.03 0.01 -0.01 -0.01 26 1 -0.14 0.05 0.02 0.04 -0.03 0.02 0.00 0.00 0.00 27 1 0.62 0.01 -0.15 -0.23 0.17 -0.23 -0.01 -0.00 -0.01 28 1 0.24 -0.11 0.16 -0.36 0.10 -0.03 0.10 -0.03 0.04 29 1 0.54 -0.12 0.23 0.12 -0.08 -0.05 0.01 0.01 0.02 49 50 51 A A A Frequencies -- 1368.4374 1370.1796 1387.8318 Red. masses -- 1.3782 1.4210 1.3237 Frc consts -- 1.5206 1.5718 1.5021 IR Inten -- 5.1968 1.5400 43.9536 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.06 0.03 -0.06 -0.01 0.00 -0.01 0.00 -0.00 2 6 -0.01 0.01 -0.01 0.01 -0.02 0.00 0.02 0.01 -0.00 3 6 -0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 4 6 0.01 -0.01 -0.00 0.01 0.00 -0.00 -0.01 0.01 0.00 5 6 0.01 0.01 -0.00 0.00 -0.01 -0.00 -0.01 -0.02 -0.00 6 6 -0.02 0.03 0.01 -0.02 0.02 0.01 -0.01 -0.02 -0.00 7 6 -0.00 -0.02 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 8 1 0.07 -0.00 -0.03 0.02 -0.00 -0.00 -0.07 -0.01 0.01 9 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.02 0.05 0.01 10 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 11 6 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.15 -0.04 12 1 -0.03 0.05 0.02 -0.01 0.01 0.00 -0.23 0.40 0.14 13 1 -0.01 0.06 -0.01 0.00 0.01 -0.00 -0.02 0.58 -0.11 14 1 0.01 0.05 0.04 0.01 0.01 0.00 0.08 0.47 0.35 15 1 -0.03 -0.09 -0.02 -0.01 -0.03 -0.01 0.03 0.08 0.01 16 1 -0.05 -0.02 0.01 -0.05 -0.01 0.01 0.10 0.02 -0.02 17 1 -0.00 -0.01 -0.02 -0.01 -0.00 0.01 0.04 -0.05 -0.02 18 6 -0.11 0.05 -0.04 0.08 0.07 -0.13 0.00 -0.01 0.00 19 6 0.03 -0.01 0.02 -0.01 0.04 0.03 -0.00 0.00 -0.00 20 1 -0.02 0.01 -0.09 -0.06 -0.19 0.07 0.00 -0.00 0.01 21 1 -0.11 0.06 -0.08 0.04 0.03 0.03 0.01 -0.00 0.01 22 1 -0.03 0.03 0.06 -0.03 -0.20 0.03 -0.00 -0.00 -0.00 23 6 0.03 0.01 0.02 -0.01 -0.04 0.02 -0.00 0.00 -0.00 24 1 -0.02 -0.04 -0.07 -0.11 0.04 0.05 0.00 0.00 0.00 25 1 0.05 -0.01 -0.01 0.00 0.14 0.02 -0.00 -0.01 -0.00 26 1 -0.08 0.05 -0.05 -0.01 0.04 -0.12 0.00 -0.00 0.01 27 1 0.58 -0.22 0.38 -0.32 -0.31 0.64 -0.03 0.01 -0.03 28 1 -0.42 0.17 -0.32 0.01 0.01 -0.04 0.05 -0.02 0.03 29 1 -0.18 -0.00 -0.09 0.40 -0.11 0.18 -0.01 0.02 0.01 52 53 54 A A A Frequencies -- 1403.2239 1422.8825 1461.6805 Red. masses -- 1.2480 1.2302 2.7832 Frc consts -- 1.4478 1.4674 3.5034 IR Inten -- 5.8477 6.0648 10.1091 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.00 0.02 -0.01 0.00 0.05 0.03 0.01 2 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.16 -0.17 -0.00 3 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.10 -0.02 -0.03 4 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.07 0.02 5 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.09 -0.04 0.01 6 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.19 -0.11 -0.07 7 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.12 0.04 8 1 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.08 0.16 0.02 9 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 10 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.04 0.01 0.01 11 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 12 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.06 0.12 0.03 13 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.10 -0.01 0.03 14 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.09 0.02 -0.07 15 1 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.11 0.46 0.08 16 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 0.09 0.03 17 1 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.28 0.48 0.17 18 6 0.02 0.01 -0.02 -0.00 -0.01 0.01 0.00 0.01 -0.01 19 6 -0.03 -0.06 0.07 0.03 0.07 -0.07 -0.00 -0.00 -0.00 20 1 -0.04 0.32 -0.21 0.03 -0.34 0.21 0.02 0.01 0.05 21 1 0.14 0.13 -0.34 -0.10 -0.14 0.37 0.01 0.01 -0.02 22 1 0.25 0.25 -0.16 -0.24 -0.30 0.14 -0.04 0.01 0.03 23 6 -0.10 0.02 0.04 -0.09 0.03 0.03 -0.01 -0.01 0.00 24 1 0.33 -0.23 -0.03 0.32 -0.22 -0.04 0.06 -0.01 0.02 25 1 0.29 -0.05 -0.29 0.25 -0.12 -0.28 0.03 0.08 -0.02 26 1 0.41 0.07 -0.10 0.40 0.04 -0.03 -0.02 0.02 -0.04 27 1 -0.05 -0.03 0.07 0.02 0.00 -0.02 0.01 -0.01 0.04 28 1 0.02 0.00 -0.01 -0.07 0.01 0.01 -0.26 0.12 -0.11 29 1 0.06 -0.02 0.03 -0.09 0.05 -0.01 0.20 -0.17 -0.08 55 56 57 A A A Frequencies -- 1470.7380 1480.1671 1484.6339 Red. masses -- 1.0661 1.0472 1.0815 Frc consts -- 1.3587 1.3518 1.4045 IR Inten -- 13.7958 10.5222 0.5587 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 0.04 -0.02 -0.05 2 6 0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 3 6 -0.01 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 6 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 5 6 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 6 6 -0.01 0.01 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 7 6 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.04 -0.02 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 9 6 0.01 -0.02 -0.01 -0.00 0.00 -0.02 0.00 0.00 -0.00 10 8 -0.02 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 11 6 -0.05 -0.02 0.01 -0.01 0.01 -0.05 -0.00 0.00 -0.00 12 1 -0.21 0.37 0.13 0.15 -0.16 0.69 0.00 -0.00 0.02 13 1 0.57 -0.14 0.22 0.37 0.32 0.06 0.01 0.01 0.00 14 1 0.42 0.03 -0.47 -0.33 -0.35 0.05 -0.01 -0.01 -0.00 15 1 -0.00 -0.03 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 16 1 0.02 -0.01 -0.01 0.00 0.00 -0.00 -0.02 -0.00 0.00 17 1 0.04 -0.05 -0.02 -0.00 0.00 0.00 -0.01 0.01 0.00 18 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 19 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 0.01 -0.00 20 1 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.03 0.22 -0.02 21 1 0.01 -0.00 0.00 -0.02 0.00 0.00 0.32 -0.07 0.10 22 1 -0.00 -0.01 0.00 0.01 0.01 -0.00 0.03 -0.25 -0.07 23 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.03 24 1 -0.01 -0.00 -0.01 0.00 0.01 0.01 0.01 -0.20 -0.20 25 1 -0.00 -0.01 0.00 0.01 0.00 -0.01 -0.11 0.17 0.14 26 1 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.06 0.18 -0.32 27 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.03 -0.00 0.01 28 1 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.26 -0.19 0.37 29 1 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.05 0.39 0.29 58 59 60 A A A Frequencies -- 1490.4476 1497.0959 1504.9545 Red. masses -- 1.0471 1.0815 1.0531 Frc consts -- 1.3704 1.4282 1.4053 IR Inten -- 1.8287 3.7215 4.4528 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 -0.02 0.02 0.04 -0.01 0.00 -0.00 2 6 -0.01 0.00 -0.00 0.02 -0.00 0.00 0.01 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 -0.01 0.00 -0.01 -0.00 0.00 5 6 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 6 6 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 8 1 -0.00 -0.00 0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.00 9 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 10 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 12 1 -0.01 0.01 -0.02 0.01 -0.01 0.00 -0.00 0.00 -0.00 13 1 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 14 1 0.02 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 -0.00 15 1 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.01 -0.00 16 1 -0.02 -0.00 0.00 0.06 0.01 -0.01 0.02 -0.00 -0.00 17 1 -0.01 0.01 0.00 0.03 -0.03 -0.01 0.02 -0.02 -0.01 18 6 -0.01 -0.00 -0.00 -0.02 -0.01 0.02 0.02 -0.03 0.01 19 6 0.01 0.02 0.03 -0.03 0.02 -0.01 0.03 -0.01 -0.01 20 1 -0.20 -0.17 -0.36 0.02 0.22 -0.05 0.05 -0.22 0.19 21 1 -0.19 -0.05 0.17 0.35 -0.11 0.19 -0.32 0.12 -0.22 22 1 0.27 -0.09 -0.22 0.05 -0.34 -0.10 -0.16 0.37 0.18 23 6 -0.02 -0.02 -0.03 0.00 -0.02 0.01 -0.01 -0.03 0.02 24 1 0.26 0.21 0.38 0.20 -0.07 0.04 0.27 -0.17 -0.01 25 1 0.21 0.29 -0.17 0.05 0.35 0.01 0.01 0.48 0.05 26 1 -0.24 -0.12 0.18 -0.20 0.11 -0.21 -0.24 0.19 -0.35 27 1 0.05 0.00 -0.02 0.05 0.03 -0.06 -0.03 0.00 -0.05 28 1 -0.10 -0.08 0.15 0.21 0.17 -0.32 0.04 -0.02 0.03 29 1 -0.02 0.15 0.12 -0.01 -0.32 -0.28 -0.03 0.02 -0.00 61 62 63 A A A Frequencies -- 1511.2191 1519.9212 1616.9862 Red. masses -- 1.0511 2.2689 5.3061 Frc consts -- 1.4143 3.0882 8.1741 IR Inten -- 14.4472 4.4049 35.9731 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.00 0.03 0.01 2 6 -0.00 0.01 -0.00 -0.06 0.09 0.04 -0.00 -0.26 -0.06 3 6 -0.00 -0.00 0.00 -0.05 -0.08 -0.01 -0.11 0.27 0.08 4 6 0.01 -0.00 -0.00 0.21 0.02 -0.04 -0.05 -0.18 -0.03 5 6 -0.00 0.00 0.00 -0.06 0.10 0.04 0.11 0.31 0.04 6 6 -0.01 -0.00 0.00 -0.04 -0.13 -0.02 0.01 -0.23 -0.05 7 6 0.01 -0.00 -0.00 0.09 0.02 -0.02 0.02 0.11 0.02 8 1 -0.02 -0.00 -0.00 -0.46 -0.06 0.08 -0.03 0.10 0.03 9 6 0.00 0.00 -0.00 0.04 0.03 -0.00 0.08 -0.00 -0.02 10 8 -0.00 0.00 0.00 -0.02 0.00 0.00 -0.05 0.01 0.02 11 6 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 12 1 0.00 -0.00 0.01 -0.01 0.01 0.01 0.02 -0.04 -0.01 13 1 0.00 0.00 0.00 0.03 0.03 0.00 -0.03 0.03 -0.02 14 1 -0.01 -0.00 0.00 0.02 0.03 0.00 -0.02 0.02 0.04 15 1 -0.01 -0.02 -0.00 -0.22 -0.25 -0.01 -0.20 -0.44 -0.05 16 1 -0.02 -0.00 0.00 -0.62 -0.10 0.12 0.13 -0.17 -0.07 17 1 -0.00 -0.00 -0.00 -0.24 0.13 0.08 0.36 -0.33 -0.15 18 6 -0.02 -0.01 -0.03 0.00 -0.00 0.01 -0.00 0.00 -0.01 19 6 -0.02 -0.02 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 20 1 0.24 0.28 0.39 -0.01 0.00 -0.02 -0.00 0.00 -0.00 21 1 0.33 0.04 -0.19 0.01 -0.01 0.02 0.00 -0.00 0.01 22 1 -0.30 -0.00 0.24 0.02 -0.02 -0.02 0.00 -0.01 -0.00 23 6 -0.01 -0.01 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 24 1 0.15 0.23 0.33 0.02 -0.03 -0.02 -0.01 0.01 -0.00 25 1 0.20 0.10 -0.18 -0.01 0.04 0.02 0.00 -0.02 -0.01 26 1 -0.14 -0.16 0.26 -0.01 0.03 -0.05 0.01 -0.00 0.01 27 1 0.04 -0.06 0.05 -0.01 0.01 -0.02 0.00 0.00 0.00 28 1 -0.04 -0.05 0.10 0.16 0.02 -0.10 -0.17 0.04 0.03 29 1 -0.02 0.10 0.07 -0.02 -0.08 -0.08 0.09 -0.03 0.01 64 65 66 A A A Frequencies -- 1638.8118 1737.0879 2996.1399 Red. masses -- 5.4178 10.5865 1.0813 Frc consts -- 8.5730 18.8211 5.7189 IR Inten -- 2.9530 226.5636 3.2601 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.02 0.01 2 6 -0.24 -0.02 0.05 0.02 0.05 0.01 0.00 0.00 -0.00 3 6 0.20 -0.10 -0.07 0.01 -0.03 -0.01 0.00 0.00 0.00 4 6 -0.28 -0.03 0.06 -0.00 0.03 0.01 -0.00 0.00 0.00 5 6 0.15 0.08 -0.02 0.00 -0.08 -0.02 0.00 -0.00 -0.00 6 6 -0.22 0.03 0.05 -0.05 0.10 0.03 0.00 -0.00 -0.00 7 6 0.34 0.04 -0.06 -0.03 -0.04 -0.00 -0.00 -0.00 -0.00 8 1 -0.54 -0.10 0.09 0.07 -0.03 -0.02 -0.00 0.00 0.00 9 6 0.01 -0.00 -0.00 0.63 -0.29 -0.21 -0.00 0.00 0.00 10 8 0.01 0.00 -0.00 -0.42 0.18 0.14 0.00 -0.00 -0.00 11 6 -0.01 -0.00 0.00 -0.03 0.02 0.01 -0.00 0.00 0.00 12 1 -0.00 -0.01 -0.00 0.12 -0.26 -0.09 -0.00 0.00 -0.00 13 1 0.02 0.01 0.01 -0.14 0.16 -0.05 0.00 0.00 -0.00 14 1 0.02 0.02 -0.01 -0.09 0.11 0.16 0.00 -0.00 0.00 15 1 0.05 -0.20 -0.06 0.09 0.08 -0.00 -0.00 0.00 0.00 16 1 0.32 0.07 -0.06 0.05 0.04 -0.00 -0.00 0.00 0.00 17 1 -0.11 0.31 0.09 -0.03 0.02 0.01 -0.01 -0.01 0.00 18 6 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.07 -0.04 19 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.01 20 1 -0.01 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.01 21 1 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.16 -0.08 22 1 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.01 0.00 -0.00 23 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 24 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.03 0.03 25 1 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.02 0.01 -0.03 26 1 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.11 -0.06 27 1 -0.02 0.01 -0.00 -0.00 -0.00 0.00 0.06 0.82 0.44 28 1 -0.05 0.00 0.00 0.02 -0.01 -0.00 -0.03 -0.22 -0.11 29 1 0.08 -0.03 -0.00 -0.01 0.01 0.00 0.01 0.02 -0.02 67 68 69 A A A Frequencies -- 3011.0077 3012.8309 3019.2811 Red. masses -- 1.0534 1.0381 1.0434 Frc consts -- 5.6267 5.5518 5.6042 IR Inten -- 12.4480 35.5648 44.0299 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.05 -0.00 0.00 0.01 0.01 -0.00 -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 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 4 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 -0.00 -0.00 -0.00 0.00 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 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 1 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 9 6 -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 0.00 0.00 -0.00 11 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 12 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 16 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 19 6 0.00 0.01 -0.00 -0.01 -0.04 0.01 -0.01 -0.03 0.01 20 1 -0.06 0.02 0.03 0.27 -0.08 -0.11 0.26 -0.08 -0.11 21 1 -0.01 -0.15 -0.07 0.04 0.50 0.25 0.03 0.42 0.21 22 1 0.05 -0.00 0.06 -0.24 0.02 -0.27 -0.22 0.02 -0.25 23 6 -0.02 0.01 0.01 -0.03 0.01 0.02 0.02 -0.01 -0.01 24 1 0.08 0.19 -0.16 0.10 0.24 -0.21 -0.11 -0.24 0.21 25 1 0.14 -0.02 0.17 0.21 -0.02 0.25 -0.20 0.02 -0.24 26 1 -0.01 -0.30 -0.17 -0.02 -0.39 -0.22 0.01 0.33 0.18 27 1 0.01 0.10 0.05 -0.00 0.02 0.01 0.01 0.16 0.09 28 1 0.07 0.52 0.25 -0.02 -0.14 -0.07 0.03 0.24 0.12 29 1 -0.25 -0.39 0.40 0.05 0.09 -0.09 -0.15 -0.23 0.24 70 71 72 A A A Frequencies -- 3032.9494 3047.1190 3069.7793 Red. masses -- 1.0374 1.1032 1.0993 Frc consts -- 5.6225 6.0350 6.1035 IR Inten -- 2.9424 15.0127 9.4655 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.09 0.01 -0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 6 -0.00 -0.00 -0.00 0.00 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 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 1 0.00 -0.02 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 10 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 0.02 -0.04 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 12 1 0.35 0.16 -0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 1 -0.20 0.05 0.61 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 1 -0.43 0.29 -0.40 -0.00 0.00 -0.00 -0.00 0.00 0.00 15 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 16 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 17 1 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 18 6 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.03 0.05 20 1 -0.00 0.00 0.00 0.04 -0.01 -0.02 0.19 -0.04 -0.06 21 1 -0.00 -0.00 -0.00 -0.00 -0.03 -0.02 -0.02 -0.37 -0.17 22 1 0.00 -0.00 0.00 -0.05 0.01 -0.06 -0.33 0.04 -0.37 23 6 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.03 -0.06 -0.02 24 1 0.00 0.00 -0.00 -0.03 -0.08 0.07 0.11 0.25 -0.24 25 1 0.00 -0.00 0.00 -0.02 0.01 -0.03 0.22 -0.04 0.26 26 1 -0.00 -0.00 -0.00 -0.00 -0.08 -0.05 0.01 0.46 0.26 27 1 -0.00 -0.00 -0.00 0.01 0.12 0.07 -0.00 0.02 0.01 28 1 -0.00 -0.00 -0.00 0.07 0.61 0.32 0.00 0.02 0.01 29 1 0.00 0.00 -0.00 0.27 0.42 -0.45 0.01 0.02 -0.02 73 74 75 A A A Frequencies -- 3076.1438 3082.0353 3088.0024 Red. masses -- 1.0992 1.1014 1.0991 Frc consts -- 6.1283 6.1639 6.1752 IR Inten -- 56.3633 39.2137 7.0852 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 4 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 5 6 -0.00 0.00 0.00 -0.00 -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 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 8 1 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 9 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 10 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.02 -0.09 12 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.02 13 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.24 0.07 0.66 14 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.47 -0.33 0.41 15 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 17 1 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 18 6 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 19 6 -0.02 -0.03 -0.05 0.00 -0.01 -0.01 -0.00 0.00 0.00 20 1 -0.17 0.04 0.06 -0.11 0.03 0.04 0.00 -0.00 -0.00 21 1 0.03 0.39 0.18 0.01 0.11 0.05 -0.00 -0.00 -0.00 22 1 0.33 -0.04 0.38 0.07 -0.01 0.08 0.00 -0.00 0.00 23 6 -0.02 -0.06 0.00 -0.03 0.03 -0.08 -0.00 0.00 -0.00 24 1 0.16 0.34 -0.31 -0.19 -0.40 0.34 -0.00 -0.00 0.00 25 1 0.06 -0.02 0.08 0.52 -0.06 0.58 0.00 -0.00 0.00 26 1 0.01 0.39 0.23 -0.00 0.12 0.04 -0.00 0.00 0.00 27 1 0.01 0.18 0.09 0.00 0.04 0.02 0.00 -0.00 -0.00 28 1 0.01 0.09 0.05 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.04 0.06 -0.06 -0.01 -0.02 0.02 -0.00 -0.00 0.00 76 77 78 A A A Frequencies -- 3091.6303 3139.4179 3152.8564 Red. masses -- 1.1007 1.1012 1.0877 Frc consts -- 6.1987 6.3945 6.3704 IR Inten -- 35.4782 12.5630 7.9861 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.06 -0.05 0.00 4 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 0.01 5 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 6 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 7 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 1 0.00 -0.00 -0.00 -0.00 0.04 0.01 -0.00 0.01 0.00 9 6 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 -0.00 0.00 0.00 11 6 -0.00 -0.00 0.00 -0.09 -0.02 0.01 0.00 0.00 -0.00 12 1 0.00 0.00 -0.00 0.83 0.40 -0.09 -0.01 -0.00 0.00 13 1 0.00 -0.00 -0.00 0.07 -0.03 -0.25 -0.00 0.00 0.00 14 1 -0.00 0.00 -0.00 0.16 -0.12 0.16 -0.00 0.00 -0.00 15 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.06 0.02 0.02 16 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.39 -0.09 17 1 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.71 0.57 -0.04 18 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 19 6 -0.09 0.03 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 20 1 0.76 -0.20 -0.33 -0.00 0.00 0.00 0.00 -0.00 -0.00 21 1 -0.03 -0.14 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.30 -0.03 0.37 -0.00 0.00 -0.00 0.00 -0.00 0.00 23 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 24 1 -0.01 -0.03 0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 25 1 0.04 -0.00 0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 26 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 27 1 -0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 28 1 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 79 80 81 A A A Frequencies -- 3173.8471 3176.4562 3199.6271 Red. masses -- 1.0914 1.0894 1.0926 Frc consts -- 6.4778 6.4761 6.5905 IR Inten -- 18.3715 1.7535 4.3214 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 2 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 -0.03 -0.02 0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 4 6 0.01 -0.07 -0.02 -0.00 0.03 0.01 0.00 0.02 0.01 5 6 -0.02 0.01 0.01 0.01 -0.00 -0.00 -0.08 0.03 0.02 6 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 7 6 0.00 -0.03 -0.01 0.01 -0.08 -0.02 0.00 -0.00 -0.00 8 1 -0.04 0.35 0.09 -0.10 0.89 0.23 -0.00 0.01 0.00 9 6 -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 0.00 -0.00 -0.00 11 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 12 1 -0.01 -0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.00 13 1 -0.00 0.00 0.01 -0.01 0.00 0.02 -0.00 -0.00 0.00 14 1 -0.01 0.00 -0.01 -0.02 0.01 -0.01 -0.00 0.00 -0.00 15 1 0.21 -0.08 -0.07 -0.09 0.04 0.03 0.86 -0.33 -0.26 16 1 -0.08 0.79 0.19 0.03 -0.30 -0.07 0.02 -0.25 -0.06 17 1 0.29 0.23 -0.02 -0.12 -0.10 0.01 -0.04 -0.03 0.00 18 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 21 1 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 0.00 0.00 0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 24 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 25 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 26 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 28 1 0.00 0.01 0.00 -0.00 0.02 0.01 -0.00 0.00 0.00 29 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 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 Molecular mass: 176.12012 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1224.349308 4346.725207 5139.013582 X 0.999993 -0.001254 0.003482 Y 0.001230 0.999976 0.006818 Z -0.003490 -0.006814 0.999971 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07074 0.01993 0.01685 Rotational constants (GHZ): 1.47404 0.41520 0.35118 Zero-point vibrational energy 654617.0 (Joules/Mol) 156.45721 (Kcal/Mol) Warning -- explicit consideration of 20 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 45.53 62.88 83.09 139.21 218.65 (Kelvin) 223.99 261.92 323.98 357.74 360.14 422.00 504.19 526.80 562.71 599.92 618.52 683.80 728.49 848.44 879.76 935.11 1021.12 1047.24 1150.93 1198.95 1251.72 1303.76 1327.29 1346.13 1363.53 1374.61 1379.87 1392.76 1443.44 1467.25 1507.69 1567.57 1584.93 1620.56 1635.50 1710.39 1714.84 1744.69 1793.88 1847.15 1895.53 1917.26 1941.60 1968.88 1971.38 1996.78 2018.93 2047.21 2103.03 2116.06 2129.63 2136.06 2144.42 2153.99 2165.29 2174.31 2186.83 2326.48 2357.88 2499.28 4310.78 4332.17 4334.79 4344.07 4363.74 4384.12 4416.73 4425.88 4434.36 4442.95 4448.17 4516.92 4536.26 4566.46 4570.21 4603.55 Zero-point correction= 0.249330 (Hartree/Particle) Thermal correction to Energy= 0.262883 Thermal correction to Enthalpy= 0.263827 Thermal correction to Gibbs Free Energy= 0.208278 Sum of electronic and zero-point Energies= -542.066397 Sum of electronic and thermal Energies= -542.052845 Sum of electronic and thermal Enthalpies= -542.051901 Sum of electronic and thermal Free Energies= -542.107450 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 164.962 50.857 116.913 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.405 Rotational 0.889 2.981 31.681 Vibrational 163.184 44.895 43.827 Vibration 1 0.594 1.983 5.723 Vibration 2 0.595 1.980 5.084 Vibration 3 0.596 1.974 4.533 Vibration 4 0.603 1.951 3.519 Vibration 5 0.619 1.900 2.647 Vibration 6 0.620 1.896 2.602 Vibration 7 0.630 1.864 2.307 Vibration 8 0.650 1.803 1.917 Vibration 9 0.662 1.765 1.740 Vibration 10 0.663 1.762 1.728 Vibration 11 0.688 1.686 1.455 Vibration 12 0.727 1.574 1.164 Vibration 13 0.739 1.542 1.096 Vibration 14 0.759 1.489 0.996 Vibration 15 0.780 1.433 0.902 Vibration 16 0.791 1.405 0.859 Vibration 17 0.832 1.305 0.723 Vibration 18 0.862 1.236 0.642 Vibration 19 0.947 1.054 0.468 Vibration 20 0.971 1.008 0.430 Q Log10(Q) Ln(Q) Total Bot 0.158094D-95 -95.801086 -220.590152 Total V=0 0.763571D+19 18.882850 43.479368 Vib (Bot) 0.919237-110 -110.036572 -253.368571 Vib (Bot) 1 0.654149D+01 0.815677 1.878165 Vib (Bot) 2 0.473242D+01 0.675084 1.554437 Vib (Bot) 3 0.357668D+01 0.553480 1.274435 Vib (Bot) 4 0.212234D+01 0.326816 0.752522 Vib (Bot) 5 0.133351D+01 0.124996 0.287815 Vib (Bot) 6 0.130029D+01 0.114039 0.262585 Vib (Bot) 7 0.110254D+01 0.042395 0.097619 Vib (Bot) 8 0.876505D+00 -0.057246 -0.131813 Vib (Bot) 9 0.785459D+00 -0.104876 -0.241487 Vib (Bot) 10 0.779608D+00 -0.108124 -0.248964 Vib (Bot) 11 0.650810D+00 -0.186546 -0.429537 Vib (Bot) 12 0.526345D+00 -0.278729 -0.641798 Vib (Bot) 13 0.498542D+00 -0.302299 -0.696068 Vib (Bot) 14 0.458670D+00 -0.338500 -0.779425 Vib (Bot) 15 0.422084D+00 -0.374602 -0.862552 Vib (Bot) 16 0.405339D+00 -0.392182 -0.903031 Vib (Bot) 17 0.353329D+00 -0.451821 -1.040356 Vib (Bot) 18 0.322773D+00 -0.491103 -1.130806 Vib (Bot) 19 0.255896D+00 -0.591936 -1.362984 Vib (Bot) 20 0.241318D+00 -0.617410 -1.421639 Vib (V=0) 0.443980D+05 4.647363 10.700949 Vib (V=0) 1 0.706057D+01 0.848840 1.954526 Vib (V=0) 2 0.525876D+01 0.720884 1.659896 Vib (V=0) 3 0.411146D+01 0.613996 1.413778 Vib (V=0) 4 0.268045D+01 0.428207 0.985983 Vib (V=0) 5 0.192417D+01 0.284243 0.654493 Vib (V=0) 6 0.189311D+01 0.277175 0.638219 Vib (V=0) 7 0.171062D+01 0.233154 0.536856 Vib (V=0) 8 0.150909D+01 0.178715 0.411506 Vib (V=0) 9 0.143110D+01 0.155670 0.358443 Vib (V=0) 10 0.142617D+01 0.154171 0.354992 Vib (V=0) 11 0.132070D+01 0.120805 0.278164 Vib (V=0) 12 0.122597D+01 0.088482 0.203736 Vib (V=0) 13 0.120608D+01 0.081375 0.187372 Vib (V=0) 14 0.117851D+01 0.071334 0.164252 Vib (V=0) 15 0.115434D+01 0.062332 0.143525 Vib (V=0) 16 0.114366D+01 0.058297 0.134235 Vib (V=0) 17 0.111224D+01 0.046200 0.106379 Vib (V=0) 18 0.109513D+01 0.039467 0.090875 Vib (V=0) 19 0.106168D+01 0.025993 0.059851 Vib (V=0) 20 0.105519D+01 0.023330 0.053720 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.918686D+08 7.963167 18.335870 Rotational 0.187206D+07 6.272319 14.442549 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000741 -0.000008639 -0.000019180 2 6 0.000022558 -0.000001113 0.000015671 3 6 -0.000007866 0.000002024 -0.000014136 4 6 0.000023306 -0.000003153 -0.000005922 5 6 -0.000049179 0.000002966 0.000005131 6 6 0.000025791 0.000001773 -0.000026604 7 6 -0.000017283 -0.000001135 0.000031422 8 1 0.000006395 -0.000000024 -0.000002549 9 6 -0.000011456 -0.000002502 0.000042916 10 8 0.000007125 -0.000000121 -0.000023944 11 6 0.000009567 0.000001913 -0.000025073 12 1 -0.000001346 0.000000565 -0.000002762 13 1 -0.000002083 -0.000002890 0.000007586 14 1 -0.000003510 0.000005343 0.000007275 15 1 0.000012879 -0.000000933 -0.000006269 16 1 -0.000008389 0.000000031 0.000000832 17 1 -0.000003276 -0.000001900 0.000003461 18 6 0.000000735 0.000003378 0.000006107 19 6 -0.000001864 0.000002073 0.000000184 20 1 -0.000001419 -0.000001034 -0.000005917 21 1 0.000003346 -0.000001302 0.000003068 22 1 -0.000001260 0.000005537 0.000001441 23 6 -0.000002426 -0.000002038 -0.000001235 24 1 -0.000003520 -0.000003213 -0.000000332 25 1 -0.000000227 0.000006315 0.000003278 26 1 0.000004431 -0.000001064 0.000000454 27 1 -0.000003861 0.000002354 -0.000000833 28 1 0.000005847 0.000000791 0.000002447 29 1 -0.000002273 -0.000004001 0.000003485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049179 RMS 0.000011434 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024462 RMS 0.000005320 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 --- 0.00128 0.00183 0.00212 0.00294 0.00337 Eigenvalues --- 0.00387 0.01526 0.01607 0.01754 0.01969 Eigenvalues --- 0.02192 0.02429 0.02556 0.02640 0.02795 Eigenvalues --- 0.03500 0.03503 0.04041 0.04219 0.04376 Eigenvalues --- 0.04512 0.04572 0.04600 0.04657 0.04755 Eigenvalues --- 0.05503 0.05542 0.07958 0.10947 0.11344 Eigenvalues --- 0.11803 0.11872 0.11928 0.12054 0.12277 Eigenvalues --- 0.12572 0.12692 0.13049 0.13113 0.13158 Eigenvalues --- 0.14198 0.14819 0.17600 0.17939 0.18396 Eigenvalues --- 0.18817 0.19171 0.19529 0.20078 0.20403 Eigenvalues --- 0.21424 0.25312 0.26256 0.27649 0.28320 Eigenvalues --- 0.29145 0.30402 0.31578 0.32310 0.32411 Eigenvalues --- 0.32665 0.32835 0.32996 0.33150 0.33238 Eigenvalues --- 0.33262 0.33385 0.33988 0.34161 0.34206 Eigenvalues --- 0.34850 0.35275 0.35540 0.36393 0.36570 Eigenvalues --- 0.41212 0.41466 0.45321 0.45619 0.50023 Eigenvalues --- 0.80755 Angle between quadratic step and forces= 77.67 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032569 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85588 0.00001 0.00000 0.00003 0.00003 2.85592 R2 2.92253 -0.00001 0.00000 -0.00006 -0.00006 2.92248 R3 2.06970 -0.00001 0.00000 -0.00002 -0.00002 2.06968 R4 2.06912 -0.00001 0.00000 -0.00002 -0.00002 2.06910 R5 2.64002 -0.00002 0.00000 -0.00005 -0.00005 2.63997 R6 2.63563 0.00001 0.00000 0.00003 0.00003 2.63566 R7 2.63026 -0.00000 0.00000 0.00000 0.00000 2.63026 R8 2.05058 -0.00000 0.00000 -0.00001 -0.00001 2.05057 R9 2.62005 0.00001 0.00000 0.00004 0.00004 2.62009 R10 2.04788 -0.00001 0.00000 -0.00002 -0.00002 2.04786 R11 2.64103 -0.00002 0.00000 -0.00005 -0.00005 2.64098 R12 2.04491 -0.00001 0.00000 -0.00002 -0.00002 2.04490 R13 2.64316 -0.00002 0.00000 -0.00007 -0.00007 2.64310 R14 2.83278 0.00001 0.00000 0.00006 0.00006 2.83283 R15 2.04707 -0.00000 0.00000 -0.00001 -0.00001 2.04705 R16 2.29802 -0.00002 0.00000 -0.00004 -0.00004 2.29797 R17 2.86547 0.00000 0.00000 0.00001 0.00001 2.86549 R18 2.05562 -0.00000 0.00000 0.00001 0.00001 2.05563 R19 2.06556 -0.00001 0.00000 -0.00003 -0.00003 2.06554 R20 2.06562 -0.00001 0.00000 -0.00003 -0.00003 2.06559 R21 2.89430 -0.00000 0.00000 -0.00001 -0.00001 2.89428 R22 2.89555 -0.00000 0.00000 -0.00000 -0.00000 2.89555 R23 2.07249 -0.00000 0.00000 -0.00001 -0.00001 2.07247 R24 2.06297 -0.00001 0.00000 -0.00002 -0.00002 2.06295 R25 2.06930 -0.00000 0.00000 -0.00001 -0.00001 2.06929 R26 2.06496 -0.00001 0.00000 -0.00002 -0.00002 2.06495 R27 2.06569 -0.00000 0.00000 -0.00001 -0.00001 2.06568 R28 2.06499 -0.00001 0.00000 -0.00002 -0.00002 2.06497 R29 2.06850 -0.00000 0.00000 -0.00001 -0.00001 2.06849 A1 2.00434 0.00000 0.00000 0.00000 0.00000 2.00435 A2 1.91042 -0.00000 0.00000 -0.00001 -0.00001 1.91041 A3 1.90071 -0.00000 0.00000 -0.00003 -0.00003 1.90068 A4 1.89678 0.00000 0.00000 0.00004 0.00004 1.89681 A5 1.88979 0.00000 0.00000 -0.00000 -0.00000 1.88979 A6 1.85605 -0.00000 0.00000 -0.00000 -0.00000 1.85605 A7 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A8 2.11930 -0.00000 0.00000 -0.00003 -0.00003 2.11927 A9 2.05896 0.00000 0.00000 0.00003 0.00003 2.05899 A10 2.11369 -0.00001 0.00000 -0.00003 -0.00003 2.11366 A11 2.08433 0.00000 0.00000 0.00002 0.00002 2.08435 A12 2.08515 0.00000 0.00000 0.00001 0.00001 2.08516 A13 2.09804 -0.00000 0.00000 -0.00001 -0.00001 2.09804 A14 2.09105 0.00001 0.00000 0.00005 0.00005 2.09110 A15 2.09407 -0.00000 0.00000 -0.00004 -0.00004 2.09403 A16 2.09314 0.00000 0.00000 0.00001 0.00001 2.09315 A17 2.11956 -0.00001 0.00000 -0.00013 -0.00013 2.11943 A18 2.07047 0.00001 0.00000 0.00012 0.00012 2.07059 A19 2.07943 0.00000 0.00000 0.00000 0.00000 2.07944 A20 2.06787 -0.00000 0.00000 -0.00001 -0.00001 2.06785 A21 2.13589 -0.00000 0.00000 0.00001 0.00001 2.13589 A22 2.12308 0.00000 0.00000 -0.00001 -0.00001 2.12308 A23 2.06801 -0.00001 0.00000 -0.00005 -0.00005 2.06796 A24 2.09209 0.00001 0.00000 0.00006 0.00006 2.09215 A25 2.10570 -0.00000 0.00000 -0.00001 -0.00001 2.10570 A26 2.07840 -0.00001 0.00000 -0.00007 -0.00007 2.07832 A27 2.09908 0.00002 0.00000 0.00008 0.00008 2.09917 A28 1.89648 0.00000 0.00000 0.00001 0.00001 1.89649 A29 1.93674 0.00000 0.00000 0.00000 0.00000 1.93674 A30 1.93651 0.00000 0.00000 0.00003 0.00003 1.93654 A31 1.90993 -0.00000 0.00000 -0.00004 -0.00004 1.90989 A32 1.90935 -0.00000 0.00000 -0.00007 -0.00007 1.90928 A33 1.87462 0.00000 0.00000 0.00005 0.00005 1.87468 A34 1.95760 0.00000 0.00000 0.00003 0.00003 1.95763 A35 1.92380 0.00000 0.00000 -0.00000 -0.00000 1.92379 A36 1.87504 -0.00000 0.00000 -0.00002 -0.00002 1.87502 A37 1.93706 -0.00000 0.00000 -0.00002 -0.00002 1.93704 A38 1.88328 0.00000 0.00000 0.00001 0.00001 1.88329 A39 1.88405 0.00000 0.00000 0.00000 0.00000 1.88405 A40 1.95158 0.00000 0.00000 0.00003 0.00003 1.95161 A41 1.93398 0.00000 0.00000 0.00001 0.00001 1.93399 A42 1.93426 -0.00000 0.00000 -0.00002 -0.00002 1.93424 A43 1.88319 -0.00000 0.00000 -0.00001 -0.00001 1.88318 A44 1.88092 -0.00000 0.00000 -0.00001 -0.00001 1.88091 A45 1.87711 0.00000 0.00000 -0.00000 -0.00000 1.87711 A46 1.94600 0.00000 0.00000 0.00001 0.00001 1.94602 A47 1.93929 -0.00000 0.00000 -0.00001 -0.00001 1.93928 A48 1.93605 0.00000 0.00000 0.00001 0.00001 1.93606 A49 1.88239 -0.00000 0.00000 -0.00002 -0.00002 1.88237 A50 1.87984 -0.00000 0.00000 -0.00001 -0.00001 1.87982 A51 1.87744 -0.00000 0.00000 0.00001 0.00001 1.87745 D1 1.30088 0.00000 0.00000 0.00042 0.00042 1.30130 D2 -1.83429 0.00000 0.00000 0.00043 0.00043 -1.83386 D3 -2.84366 0.00000 0.00000 0.00046 0.00046 -2.84320 D4 0.30436 0.00000 0.00000 0.00047 0.00047 0.30483 D5 -0.82122 0.00000 0.00000 0.00044 0.00044 -0.82078 D6 2.32679 0.00000 0.00000 0.00045 0.00045 2.32725 D7 1.11017 0.00000 0.00000 -0.00011 -0.00011 1.11006 D8 -3.00520 -0.00000 0.00000 -0.00012 -0.00012 -3.00532 D9 -0.95652 -0.00000 0.00000 -0.00013 -0.00013 -0.95665 D10 -1.03581 0.00000 0.00000 -0.00013 -0.00013 -1.03594 D11 1.13201 -0.00000 0.00000 -0.00014 -0.00014 1.13187 D12 -3.10250 -0.00000 0.00000 -0.00015 -0.00015 -3.10265 D13 -3.04498 -0.00000 0.00000 -0.00015 -0.00015 -3.04513 D14 -0.87716 -0.00000 0.00000 -0.00016 -0.00016 -0.87732 D15 1.17151 -0.00000 0.00000 -0.00016 -0.00016 1.17135 D16 -3.12858 -0.00000 0.00000 0.00001 0.00001 -3.12856 D17 0.01958 -0.00000 0.00000 -0.00000 -0.00000 0.01957 D18 0.00681 -0.00000 0.00000 0.00001 0.00001 0.00681 D19 -3.12822 -0.00000 0.00000 -0.00001 -0.00001 -3.12824 D20 3.12930 0.00000 0.00000 -0.00003 -0.00003 3.12927 D21 -0.01549 0.00000 0.00000 -0.00002 -0.00002 -0.01550 D22 -0.00603 -0.00000 0.00000 -0.00003 -0.00003 -0.00605 D23 3.13237 0.00000 0.00000 -0.00001 -0.00001 3.13236 D24 -0.00255 0.00000 0.00000 0.00001 0.00001 -0.00254 D25 -3.13831 0.00000 0.00000 0.00003 0.00003 -3.13828 D26 3.13248 0.00000 0.00000 0.00003 0.00003 3.13251 D27 -0.00328 0.00000 0.00000 0.00005 0.00005 -0.00324 D28 -0.00270 0.00000 0.00000 -0.00001 -0.00001 -0.00271 D29 -3.13864 -0.00000 0.00000 -0.00002 -0.00002 -3.13866 D30 3.13305 -0.00000 0.00000 -0.00003 -0.00003 3.13302 D31 -0.00289 -0.00000 0.00000 -0.00004 -0.00004 -0.00293 D32 0.00346 -0.00000 0.00000 -0.00001 -0.00001 0.00346 D33 -3.13630 -0.00000 0.00000 -0.00005 -0.00005 -3.13635 D34 3.13956 -0.00000 0.00000 0.00000 0.00000 3.13956 D35 -0.00021 -0.00000 0.00000 -0.00004 -0.00004 -0.00025 D36 0.00098 0.00000 0.00000 0.00003 0.00003 0.00101 D37 -3.13737 -0.00000 0.00000 0.00001 0.00001 -3.13736 D38 3.14067 0.00000 0.00000 0.00007 0.00007 3.14074 D39 0.00232 0.00000 0.00000 0.00005 0.00005 0.00237 D40 -0.01004 -0.00000 0.00000 -0.00041 -0.00041 -0.01044 D41 3.13160 -0.00000 0.00000 -0.00045 -0.00045 3.13115 D42 3.13344 -0.00000 0.00000 -0.00045 -0.00045 3.13299 D43 -0.00810 -0.00000 0.00000 -0.00050 -0.00050 -0.00860 D44 -3.13765 0.00000 0.00000 0.00010 0.00010 -3.13755 D45 -1.03697 -0.00000 0.00000 0.00007 0.00007 -1.03690 D46 1.04571 0.00000 0.00000 0.00016 0.00016 1.04587 D47 0.00399 -0.00000 0.00000 0.00006 0.00006 0.00405 D48 2.10466 -0.00000 0.00000 0.00002 0.00002 2.10469 D49 -2.09584 0.00000 0.00000 0.00011 0.00011 -2.09573 D50 -1.01352 -0.00000 0.00000 -0.00021 -0.00021 -1.01374 D51 1.08815 -0.00000 0.00000 -0.00020 -0.00020 1.08795 D52 -3.11251 -0.00000 0.00000 -0.00021 -0.00021 -3.11272 D53 3.10924 -0.00000 0.00000 -0.00021 -0.00021 3.10902 D54 -1.07228 0.00000 0.00000 -0.00020 -0.00020 -1.07248 D55 1.01025 -0.00000 0.00000 -0.00021 -0.00021 1.01004 D56 1.04829 -0.00000 0.00000 -0.00021 -0.00021 1.04808 D57 -3.13322 -0.00000 0.00000 -0.00020 -0.00020 -3.13342 D58 -1.05070 -0.00000 0.00000 -0.00020 -0.00020 -1.05090 D59 1.00824 -0.00000 0.00000 -0.00021 -0.00021 1.00803 D60 3.10876 -0.00000 0.00000 -0.00023 -0.00023 3.10853 D61 -1.08683 -0.00000 0.00000 -0.00022 -0.00022 -1.08705 D62 -3.09532 -0.00000 0.00000 -0.00019 -0.00019 -3.09551 D63 -0.99481 -0.00000 0.00000 -0.00021 -0.00021 -0.99501 D64 1.09279 -0.00000 0.00000 -0.00020 -0.00020 1.09259 D65 -1.03484 0.00000 0.00000 -0.00019 -0.00019 -1.03504 D66 1.06567 -0.00000 0.00000 -0.00021 -0.00021 1.06547 D67 -3.12992 0.00000 0.00000 -0.00020 -0.00020 -3.13011 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001685 0.001800 YES RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-1.220317D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5113 -DE/DX = 0.0 ! ! R2 R(1,18) 1.5465 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0952 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0949 -DE/DX = 0.0 ! ! R5 R(2,3) 1.397 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3947 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3919 -DE/DX = 0.0 ! ! R8 R(3,17) 1.0851 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3865 -DE/DX = 0.0 ! ! R10 R(4,16) 1.0837 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3976 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0821 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3987 -DE/DX = 0.0 ! ! R14 R(6,9) 1.499 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0833 -DE/DX = 0.0 ! ! R16 R(9,10) 1.2161 -DE/DX = 0.0 ! ! R17 R(9,11) 1.5163 -DE/DX = 0.0 ! ! R18 R(11,12) 1.0878 -DE/DX = 0.0 ! ! R19 R(11,13) 1.093 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0931 -DE/DX = 0.0 ! ! R21 R(18,19) 1.5316 -DE/DX = 0.0 ! ! R22 R(18,23) 1.5323 -DE/DX = 0.0 ! ! R23 R(18,27) 1.0967 -DE/DX = 0.0 ! ! R24 R(19,20) 1.0917 -DE/DX = 0.0 ! ! R25 R(19,21) 1.095 -DE/DX = 0.0 ! ! R26 R(19,22) 1.0927 -DE/DX = 0.0 ! ! R27 R(23,24) 1.0931 -DE/DX = 0.0 ! ! R28 R(23,25) 1.0927 -DE/DX = 0.0 ! ! R29 R(23,26) 1.0946 -DE/DX = 0.0 ! ! A1 A(2,1,18) 114.8404 -DE/DX = 0.0 ! ! A2 A(2,1,28) 109.459 -DE/DX = 0.0 ! ! A3 A(2,1,29) 108.9026 -DE/DX = 0.0 ! ! A4 A(18,1,28) 108.6774 -DE/DX = 0.0 ! ! A5 A(18,1,29) 108.2769 -DE/DX = 0.0 ! ! A6 A(28,1,29) 106.3437 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.6026 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.4267 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.9697 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.1053 -DE/DX = 0.0 ! ! A11 A(2,3,17) 119.4235 -DE/DX = 0.0 ! ! A12 A(4,3,17) 119.4702 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2091 -DE/DX = 0.0 ! ! A14 A(3,4,16) 119.8085 -DE/DX = 0.0 ! ! A15 A(5,4,16) 119.9816 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.9282 -DE/DX = 0.0 ! ! A17 A(4,5,15) 121.442 -DE/DX = 0.0 ! ! A18 A(6,5,15) 118.6291 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.1427 -DE/DX = 0.0 ! ! A20 A(5,6,9) 118.48 -DE/DX = 0.0 ! ! A21 A(7,6,9) 122.3772 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.6438 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.4882 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.8678 -DE/DX = 0.0 ! ! A25 A(6,9,10) 120.6479 -DE/DX = 0.0 ! ! A26 A(6,9,11) 119.0834 -DE/DX = 0.0 ! ! A27 A(10,9,11) 120.2687 -DE/DX = 0.0 ! ! A28 A(9,11,12) 108.6603 -DE/DX = 0.0 ! ! A29 A(9,11,13) 110.9668 -DE/DX = 0.0 ! ! A30 A(9,11,14) 110.9539 -DE/DX = 0.0 ! ! A31 A(12,11,13) 109.4307 -DE/DX = 0.0 ! ! A32 A(12,11,14) 109.3977 -DE/DX = 0.0 ! ! A33 A(13,11,14) 107.408 -DE/DX = 0.0 ! ! A34 A(1,18,19) 112.1623 -DE/DX = 0.0 ! ! A35 A(1,18,23) 110.2255 -DE/DX = 0.0 ! ! A36 A(1,18,27) 107.4317 -DE/DX = 0.0 ! ! A37 A(19,18,23) 110.9855 -DE/DX = 0.0 ! ! A38 A(19,18,27) 107.9038 -DE/DX = 0.0 ! ! A39 A(23,18,27) 107.9479 -DE/DX = 0.0 ! ! A40 A(18,19,20) 111.8175 -DE/DX = 0.0 ! ! A41 A(18,19,21) 110.8086 -DE/DX = 0.0 ! ! A42 A(18,19,22) 110.8252 -DE/DX = 0.0 ! ! A43 A(20,19,21) 107.899 -DE/DX = 0.0 ! ! A44 A(20,19,22) 107.7688 -DE/DX = 0.0 ! ! A45 A(21,19,22) 107.5503 -DE/DX = 0.0 ! ! A46 A(18,23,24) 111.4979 -DE/DX = 0.0 ! ! A47 A(18,23,25) 111.113 -DE/DX = 0.0 ! ! A48 A(18,23,26) 110.9274 -DE/DX = 0.0 ! ! A49 A(24,23,25) 107.853 -DE/DX = 0.0 ! ! A50 A(24,23,26) 107.7067 -DE/DX = 0.0 ! ! A51 A(25,23,26) 107.5696 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 74.5348 -DE/DX = 0.0 ! ! D2 D(18,1,2,7) -105.0971 -DE/DX = 0.0 ! ! D3 D(28,1,2,3) -162.9298 -DE/DX = 0.0 ! ! D4 D(28,1,2,7) 17.4383 -DE/DX = 0.0 ! ! D5 D(29,1,2,3) -47.0527 -DE/DX = 0.0 ! ! D6 D(29,1,2,7) 133.3155 -DE/DX = 0.0 ! ! D7 D(2,1,18,19) 63.6078 -DE/DX = 0.0 ! ! D8 D(2,1,18,23) -172.1851 -DE/DX = 0.0 ! ! D9 D(2,1,18,27) -54.8048 -DE/DX = 0.0 ! ! D10 D(28,1,18,19) -59.3477 -DE/DX = 0.0 ! ! D11 D(28,1,18,23) 64.8593 -DE/DX = 0.0 ! ! D12 D(28,1,18,27) -177.7604 -DE/DX = 0.0 ! ! D13 D(29,1,18,19) -174.4648 -DE/DX = 0.0 ! ! D14 D(29,1,18,23) -50.2577 -DE/DX = 0.0 ! ! D15 D(29,1,18,27) 67.1226 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -179.2543 -DE/DX = 0.0 ! ! D17 D(1,2,3,17) 1.1217 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) 0.39 -DE/DX = 0.0 ! ! D19 D(7,2,3,17) -179.234 -DE/DX = 0.0 ! ! D20 D(1,2,7,6) 179.2959 -DE/DX = 0.0 ! ! D21 D(1,2,7,8) -0.8873 -DE/DX = 0.0 ! ! D22 D(3,2,7,6) -0.3454 -DE/DX = 0.0 ! ! D23 D(3,2,7,8) 179.4714 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -0.1462 -DE/DX = 0.0 ! ! D25 D(2,3,4,16) -179.8119 -DE/DX = 0.0 ! ! D26 D(17,3,4,5) 179.4777 -DE/DX = 0.0 ! ! D27 D(17,3,4,16) -0.1881 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -0.1548 -DE/DX = 0.0 ! ! D29 D(3,4,5,15) -179.8306 -DE/DX = 0.0 ! ! D30 D(16,4,5,6) 179.5104 -DE/DX = 0.0 ! ! D31 D(16,4,5,15) -0.1654 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) 0.1984 -DE/DX = 0.0 ! ! D33 D(4,5,6,9) -179.697 -DE/DX = 0.0 ! ! D34 D(15,5,6,7) 179.8834 -DE/DX = 0.0 ! ! D35 D(15,5,6,9) -0.0121 -DE/DX = 0.0 ! ! D36 D(5,6,7,2) 0.0561 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) -179.7582 -DE/DX = 0.0 ! ! D38 D(9,6,7,2) 179.9473 -DE/DX = 0.0 ! ! D39 D(9,6,7,8) 0.133 -DE/DX = 0.0 ! ! D40 D(5,6,9,10) -0.575 -DE/DX = 0.0 ! ! D41 D(5,6,9,11) 179.4275 -DE/DX = 0.0 ! ! D42 D(7,6,9,10) 179.5331 -DE/DX = 0.0 ! ! D43 D(7,6,9,11) -0.4643 -DE/DX = 0.0 ! ! D44 D(6,9,11,12) -179.7742 -DE/DX = 0.0 ! ! D45 D(6,9,11,13) -59.4141 -DE/DX = 0.0 ! ! D46 D(6,9,11,14) 59.9145 -DE/DX = 0.0 ! ! D47 D(10,9,11,12) 0.2284 -DE/DX = 0.0 ! ! D48 D(10,9,11,13) 120.5884 -DE/DX = 0.0 ! ! D49 D(10,9,11,14) -120.083 -DE/DX = 0.0 ! ! D50 D(1,18,19,20) -58.0706 -DE/DX = 0.0 ! ! D51 D(1,18,19,21) 62.3465 -DE/DX = 0.0 ! ! D52 D(1,18,19,22) -178.3335 -DE/DX = 0.0 ! ! D53 D(23,18,19,20) 178.1461 -DE/DX = 0.0 ! ! D54 D(23,18,19,21) -61.4369 -DE/DX = 0.0 ! ! D55 D(23,18,19,22) 57.8831 -DE/DX = 0.0 ! ! D56 D(27,18,19,20) 60.0625 -DE/DX = 0.0 ! ! D57 D(27,18,19,21) -179.5204 -DE/DX = 0.0 ! ! D58 D(27,18,19,22) -60.2005 -DE/DX = 0.0 ! ! D59 D(1,18,23,24) 57.7681 -DE/DX = 0.0 ! ! D60 D(1,18,23,25) 178.1188 -DE/DX = 0.0 ! ! D61 D(1,18,23,26) -62.2709 -DE/DX = 0.0 ! ! D62 D(19,18,23,24) -177.3489 -DE/DX = 0.0 ! ! D63 D(19,18,23,25) -56.9982 -DE/DX = 0.0 ! ! D64 D(19,18,23,26) 62.6121 -DE/DX = 0.0 ! ! D65 D(27,18,23,24) -59.2921 -DE/DX = 0.0 ! ! D66 D(27,18,23,25) 61.0586 -DE/DX = 0.0 ! ! D67 D(27,18,23,26) -179.3312 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.145604D+01 0.370089D+01 0.123448D+02 x 0.284138D+00 0.722206D+00 0.240902D+01 y -0.729704D-01 -0.185472D+00 -0.618669D+00 z -0.142618D+01 -0.362500D+01 -0.120917D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.147541D+03 0.218633D+02 0.243261D+02 aniso 0.764796D+02 0.113331D+02 0.126098D+02 xx 0.157724D+03 0.233723D+02 0.260052D+02 yx -0.144253D+01 -0.213761D+00 -0.237841D+00 yy 0.103182D+03 0.152900D+02 0.170125D+02 zx -0.152996D+02 -0.226717D+01 -0.252257D+01 zy 0.969130D+01 0.143610D+01 0.159788D+01 zz 0.181715D+03 0.269274D+02 0.299608D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.21571301 0.13532429 0.04292878 6 0.41090921 0.24800531 -2.74108169 6 2.92074070 0.37733423 -3.54961854 6 3.51917122 0.51114983 -6.10739887 6 1.61610807 0.51241008 -7.90823789 6 -0.91124506 0.37276834 -7.15456803 6 -1.48033515 0.24114035 -4.57675335 1 -3.43136149 0.12472051 -3.96813171 6 -2.91848806 0.36537463 -9.15345568 8 -2.35704959 0.49824169 -11.37787056 6 -5.66796198 0.18968142 -8.36576156 1 -6.83835169 0.20229767 -10.05561493 1 -6.02162281 -1.54268641 -7.29787507 1 -6.19279394 1.77948378 -7.15586192 1 2.03864812 0.60999327 -9.90664001 1 5.48003906 0.60423730 -6.69060547 1 4.42876917 0.36164771 -2.16020146 6 0.09831822 2.66331468 1.47535957 6 -1.71926346 4.69834638 0.50995572 1 -1.46612598 5.05877760 -1.50544468 1 -3.68606635 4.13068494 0.81239142 1 -1.42458707 6.48039742 1.51071864 6 -0.22768388 2.24789555 4.32235582 1 1.12261031 0.86147674 5.04459384 1 0.05096705 4.00696365 5.36745029 1 -2.12932686 1.55879896 4.75549358 1 2.03313729 3.32824902 1.14440019 1 -2.16166114 -0.52659520 0.28542881 1 0.99663661 -1.27728953 0.94624623 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.145604D+01 0.370089D+01 0.123448D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.145604D+01 0.370089D+01 0.123448D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.147541D+03 0.218633D+02 0.243261D+02 aniso 0.764796D+02 0.113331D+02 0.126098D+02 xx 0.152785D+03 0.226404D+02 0.251908D+02 yx -0.706880D+00 -0.104749D+00 -0.116549D+00 yy 0.102404D+03 0.151747D+02 0.168842D+02 zx 0.947065D+01 0.140341D+01 0.156150D+01 zy 0.560572D+01 0.830682D+00 0.924259D+00 zz 0.187433D+03 0.277747D+02 0.309035D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C12H16O1\BESSELMAN\07-A ug-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C12H16O 3′-isobutylacetophenone\\0,1\C,-0.1078751404 ,-0.0732221053,-0.0409380118\C,-0.0704471009,-0.0573044763,1.469782698 2\C,1.1483158246,-0.0976514371,2.1514770378\C,1.1944189823,-0.09897688 28,3.5425861277\C,0.020766914,-0.0568600732,4.2795196212\C,-1.2127286, 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TELEVISION IS CALLED A MEDIUM BECAUSE IT ISN'T RARE, AND IT ISN'T WELL DONE. Job cpu time: 0 days 2 hours 22 minutes 20.5 seconds. Elapsed time: 0 days 2 hours 22 minutes 46.9 seconds. File lengths (MBytes): RWF= 461 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 16 at Wed Aug 7 01:04:59 2024.