Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199073/Gau-1587044.inp" -scrdir="/scratch/webmo-1704971/199073/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1587045. 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 31-Dec-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 4′-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 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 C 4 B8 3 A7 2 D6 0 H 9 B9 4 A8 3 D7 0 H 9 B10 4 A9 3 D8 0 H 9 B11 4 A10 3 D9 0 H 4 B12 3 A11 2 D10 0 C 1 B13 2 A12 3 D11 0 C 14 B14 1 A13 2 D12 0 C 15 B15 14 A14 1 D13 0 C 16 B16 15 A15 14 D14 0 H 17 B17 16 A16 15 D15 0 H 16 B18 15 A17 14 D16 0 C 15 B19 14 A18 1 D17 0 C 20 B20 15 A19 14 D18 0 H 21 B21 20 A20 15 D19 0 H 21 B22 20 A21 15 D20 0 H 21 B23 20 A22 15 D21 0 O 20 B24 15 A23 14 D22 0 H 14 B25 1 A24 2 D23 0 H 1 B26 2 A25 17 D24 0 H 3 B27 4 A26 5 D25 0 H 3 B28 4 A27 5 D26 0 Variables: B1 1.40104 B2 1.50933 B3 1.5471 B4 1.53217 B5 1.09273 B6 1.09307 B7 1.09456 B8 1.53164 B9 1.09272 B10 1.09494 B11 1.09165 B12 1.09638 B13 1.38377 B14 1.40012 B15 1.39671 B16 1.39017 B17 1.08439 B18 1.0826 B19 1.49584 B20 1.51661 B21 1.0878 B22 1.09308 B23 1.09308 B24 1.21664 B25 1.08253 B26 1.08489 B27 1.09516 B28 1.09489 A1 120.57447 A2 114.7523 A3 110.18778 A4 111.06729 A5 111.50534 A6 110.94027 A7 112.06468 A8 110.8111 A9 110.80978 A10 111.81201 A11 107.48669 A12 121.18574 A13 120.6619 A14 118.43783 A15 120.62661 A16 119.43502 A17 120.41285 A18 118.75116 A19 118.96837 A20 108.68545 A21 110.96458 A22 110.95201 A23 120.7356 A24 121.00479 A25 119.42398 A26 108.23012 A27 108.74306 D1 -72.00009 D2 172.09741 D3 -178.22522 D4 -57.90158 D5 62.17662 D6 -63.74643 D7 178.38878 D8 -62.26052 D9 58.09829 D10 54.69729 D11 179.37515 D12 0.09101 D13 0.1208 D14 -0.16073 D15 179.8239 D16 179.75046 D17 179.91269 D18 -179.78638 D19 -179.89957 D20 -59.56135 D21 59.77642 D22 0.23184 D23 179.7983 D24 179.3136 D25 50.40973 D26 -64.89152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.401 estimate D2E/DX2 ! ! R2 R(1,14) 1.3838 estimate D2E/DX2 ! ! R3 R(1,27) 1.0849 estimate D2E/DX2 ! ! R4 R(2,3) 1.5093 estimate D2E/DX2 ! ! R5 R(2,17) 1.3953 estimate D2E/DX2 ! ! R6 R(3,4) 1.5471 estimate D2E/DX2 ! ! R7 R(3,28) 1.0952 estimate D2E/DX2 ! ! R8 R(3,29) 1.0949 estimate D2E/DX2 ! ! R9 R(4,5) 1.5322 estimate D2E/DX2 ! ! R10 R(4,9) 1.5316 estimate D2E/DX2 ! ! R11 R(4,13) 1.0964 estimate D2E/DX2 ! ! R12 R(5,6) 1.0927 estimate D2E/DX2 ! ! R13 R(5,7) 1.0931 estimate D2E/DX2 ! ! R14 R(5,8) 1.0946 estimate D2E/DX2 ! ! R15 R(9,10) 1.0927 estimate D2E/DX2 ! ! R16 R(9,11) 1.0949 estimate D2E/DX2 ! ! R17 R(9,12) 1.0917 estimate D2E/DX2 ! ! R18 R(14,15) 1.4001 estimate D2E/DX2 ! ! R19 R(14,26) 1.0825 estimate D2E/DX2 ! ! R20 R(15,16) 1.3967 estimate D2E/DX2 ! ! R21 R(15,20) 1.4958 estimate D2E/DX2 ! ! R22 R(16,17) 1.3902 estimate D2E/DX2 ! ! R23 R(16,19) 1.0826 estimate D2E/DX2 ! ! R24 R(17,18) 1.0844 estimate D2E/DX2 ! ! R25 R(20,21) 1.5166 estimate D2E/DX2 ! ! R26 R(20,25) 1.2166 estimate D2E/DX2 ! ! R27 R(21,22) 1.0878 estimate D2E/DX2 ! ! R28 R(21,23) 1.0931 estimate D2E/DX2 ! ! R29 R(21,24) 1.0931 estimate D2E/DX2 ! ! A1 A(2,1,14) 121.1857 estimate D2E/DX2 ! ! A2 A(2,1,27) 119.424 estimate D2E/DX2 ! ! A3 A(14,1,27) 119.3889 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.5745 estimate D2E/DX2 ! ! A5 A(1,2,17) 117.9459 estimate D2E/DX2 ! ! A6 A(3,2,17) 121.4785 estimate D2E/DX2 ! ! A7 A(2,3,4) 114.7523 estimate D2E/DX2 ! ! A8 A(2,3,28) 108.7901 estimate D2E/DX2 ! ! A9 A(2,3,29) 109.5102 estimate D2E/DX2 ! ! A10 A(4,3,28) 108.2301 estimate D2E/DX2 ! ! A11 A(4,3,29) 108.7431 estimate D2E/DX2 ! ! A12 A(28,3,29) 106.4918 estimate D2E/DX2 ! ! A13 A(3,4,5) 110.1878 estimate D2E/DX2 ! ! A14 A(3,4,9) 112.0647 estimate D2E/DX2 ! ! A15 A(3,4,13) 107.4867 estimate D2E/DX2 ! ! A16 A(5,4,9) 111.0221 estimate D2E/DX2 ! ! A17 A(5,4,13) 107.9552 estimate D2E/DX2 ! ! A18 A(9,4,13) 107.9469 estimate D2E/DX2 ! ! A19 A(4,5,6) 111.0673 estimate D2E/DX2 ! ! A20 A(4,5,7) 111.5053 estimate D2E/DX2 ! ! A21 A(4,5,8) 110.9403 estimate D2E/DX2 ! ! A22 A(6,5,7) 107.8522 estimate D2E/DX2 ! ! A23 A(6,5,8) 107.5771 estimate D2E/DX2 ! ! A24 A(7,5,8) 107.7267 estimate D2E/DX2 ! ! A25 A(4,9,10) 110.8111 estimate D2E/DX2 ! ! A26 A(4,9,11) 110.8098 estimate D2E/DX2 ! ! A27 A(4,9,12) 111.812 estimate D2E/DX2 ! ! A28 A(10,9,11) 107.5816 estimate D2E/DX2 ! ! A29 A(10,9,12) 107.8009 estimate D2E/DX2 ! ! A30 A(11,9,12) 107.8554 estimate D2E/DX2 ! ! A31 A(1,14,15) 120.6619 estimate D2E/DX2 ! ! A32 A(1,14,26) 121.0048 estimate D2E/DX2 ! ! A33 A(15,14,26) 118.3327 estimate D2E/DX2 ! ! A34 A(14,15,16) 118.4378 estimate D2E/DX2 ! ! A35 A(14,15,20) 118.7512 estimate D2E/DX2 ! ! A36 A(16,15,20) 122.8107 estimate D2E/DX2 ! ! A37 A(15,16,17) 120.6266 estimate D2E/DX2 ! ! A38 A(15,16,19) 120.4129 estimate D2E/DX2 ! ! A39 A(17,16,19) 118.9605 estimate D2E/DX2 ! ! A40 A(2,17,16) 121.1414 estimate D2E/DX2 ! ! A41 A(2,17,18) 119.4234 estimate D2E/DX2 ! ! A42 A(16,17,18) 119.435 estimate D2E/DX2 ! ! A43 A(15,20,21) 118.9684 estimate D2E/DX2 ! ! A44 A(15,20,25) 120.7356 estimate D2E/DX2 ! ! A45 A(21,20,25) 120.296 estimate D2E/DX2 ! ! A46 A(20,21,22) 108.6855 estimate D2E/DX2 ! ! A47 A(20,21,23) 110.9646 estimate D2E/DX2 ! ! A48 A(20,21,24) 110.952 estimate D2E/DX2 ! ! A49 A(22,21,23) 109.4011 estimate D2E/DX2 ! ! A50 A(22,21,24) 109.3959 estimate D2E/DX2 ! ! A51 A(23,21,24) 107.4174 estimate D2E/DX2 ! ! D1 D(14,1,2,3) 179.3751 estimate D2E/DX2 ! ! D2 D(14,1,2,17) -0.2582 estimate D2E/DX2 ! ! D3 D(27,1,2,3) -1.0531 estimate D2E/DX2 ! ! D4 D(27,1,2,17) 179.3136 estimate D2E/DX2 ! ! D5 D(2,1,14,15) 0.091 estimate D2E/DX2 ! ! D6 D(2,1,14,26) 179.7983 estimate D2E/DX2 ! ! D7 D(27,1,14,15) -179.4809 estimate D2E/DX2 ! ! D8 D(27,1,14,26) 0.2264 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -72.0001 estimate D2E/DX2 ! ! D10 D(1,2,3,28) 49.382 estimate D2E/DX2 ! ! D11 D(1,2,3,29) 165.4016 estimate D2E/DX2 ! ! D12 D(17,2,3,4) 107.6201 estimate D2E/DX2 ! ! D13 D(17,2,3,28) -130.9978 estimate D2E/DX2 ! ! D14 D(17,2,3,29) -14.9783 estimate D2E/DX2 ! ! D15 D(1,2,17,16) 0.2178 estimate D2E/DX2 ! ! D16 D(1,2,17,18) -179.6164 estimate D2E/DX2 ! ! D17 D(3,2,17,16) -179.4121 estimate D2E/DX2 ! ! D18 D(3,2,17,18) 0.7538 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 172.0974 estimate D2E/DX2 ! ! D20 D(2,3,4,9) -63.7464 estimate D2E/DX2 ! ! D21 D(2,3,4,13) 54.6973 estimate D2E/DX2 ! ! D22 D(28,3,4,5) 50.4097 estimate D2E/DX2 ! ! D23 D(28,3,4,9) 174.5659 estimate D2E/DX2 ! ! D24 D(28,3,4,13) -66.9904 estimate D2E/DX2 ! ! D25 D(29,3,4,5) -64.8915 estimate D2E/DX2 ! ! D26 D(29,3,4,9) 59.2646 estimate D2E/DX2 ! ! D27 D(29,3,4,13) 177.7084 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -178.2252 estimate D2E/DX2 ! ! D29 D(3,4,5,7) -57.9016 estimate D2E/DX2 ! ! D30 D(3,4,5,8) 62.1766 estimate D2E/DX2 ! ! D31 D(9,4,5,6) 57.0187 estimate D2E/DX2 ! ! D32 D(9,4,5,7) 177.3424 estimate D2E/DX2 ! ! D33 D(9,4,5,8) -62.5794 estimate D2E/DX2 ! ! D34 D(13,4,5,6) -61.1157 estimate D2E/DX2 ! ! D35 D(13,4,5,7) 59.208 estimate D2E/DX2 ! ! D36 D(13,4,5,8) 179.2862 estimate D2E/DX2 ! ! D37 D(3,4,9,10) 178.3888 estimate D2E/DX2 ! ! D38 D(3,4,9,11) -62.2605 estimate D2E/DX2 ! ! D39 D(3,4,9,12) 58.0983 estimate D2E/DX2 ! ! D40 D(5,4,9,10) -57.9214 estimate D2E/DX2 ! ! D41 D(5,4,9,11) 61.4293 estimate D2E/DX2 ! ! D42 D(5,4,9,12) -178.2119 estimate D2E/DX2 ! ! D43 D(13,4,9,10) 60.218 estimate D2E/DX2 ! ! D44 D(13,4,9,11) 179.5687 estimate D2E/DX2 ! ! D45 D(13,4,9,12) -60.0725 estimate D2E/DX2 ! ! D46 D(1,14,15,16) 0.1208 estimate D2E/DX2 ! ! D47 D(1,14,15,20) 179.9127 estimate D2E/DX2 ! ! D48 D(26,14,15,16) -179.5942 estimate D2E/DX2 ! ! D49 D(26,14,15,20) 0.1977 estimate D2E/DX2 ! ! D50 D(14,15,16,17) -0.1607 estimate D2E/DX2 ! ! D51 D(14,15,16,19) 179.7505 estimate D2E/DX2 ! ! D52 D(20,15,16,17) -179.9436 estimate D2E/DX2 ! ! D53 D(20,15,16,19) -0.0324 estimate D2E/DX2 ! ! D54 D(14,15,20,21) -179.7864 estimate D2E/DX2 ! ! D55 D(14,15,20,25) 0.2318 estimate D2E/DX2 ! ! D56 D(16,15,20,21) -0.0041 estimate D2E/DX2 ! ! D57 D(16,15,20,25) -179.9859 estimate D2E/DX2 ! ! D58 D(15,16,17,2) -0.0102 estimate D2E/DX2 ! ! D59 D(15,16,17,18) 179.8239 estimate D2E/DX2 ! ! D60 D(19,16,17,2) -179.9227 estimate D2E/DX2 ! ! D61 D(19,16,17,18) -0.0886 estimate D2E/DX2 ! ! D62 D(15,20,21,22) -179.8996 estimate D2E/DX2 ! ! D63 D(15,20,21,23) -59.5614 estimate D2E/DX2 ! ! D64 D(15,20,21,24) 59.7764 estimate D2E/DX2 ! ! D65 D(25,20,21,22) 0.0823 estimate D2E/DX2 ! ! D66 D(25,20,21,23) 120.4205 estimate D2E/DX2 ! ! D67 D(25,20,21,24) -120.2417 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 1.401041 3 6 0 1.299484 0.000000 2.168773 4 6 0 2.078028 -1.336202 2.124469 5 6 0 3.459700 -1.164577 2.764064 6 1 0 4.034463 -2.092502 2.712400 7 1 0 4.038481 -0.383629 2.264121 8 1 0 3.370642 -0.889262 3.819684 9 6 0 1.302113 -2.476549 2.790411 10 1 0 1.857209 -3.415321 2.722548 11 1 0 1.136448 -2.266279 3.852122 12 1 0 0.327392 -2.630704 2.323656 13 1 0 2.223942 -1.597659 1.069761 14 6 0 -1.183736 -0.012910 -0.716536 15 6 0 -2.418160 -0.024460 -0.055937 16 6 0 -2.425166 -0.020043 1.340746 17 6 0 -1.232528 -0.007888 2.054910 18 1 0 -1.260538 -0.001744 3.138916 19 1 0 -3.361515 -0.024601 1.884114 20 6 0 -3.671244 -0.036207 -0.872740 21 6 0 -5.011122 -0.043796 -0.162259 22 1 0 -5.801705 -0.053741 -0.909382 23 1 0 -5.107957 -0.922549 0.480572 24 1 0 -5.122202 0.839458 0.472058 25 8 0 -3.621092 -0.039987 -2.088335 26 1 0 -1.180356 -0.009607 -1.799059 27 1 0 0.944788 0.017367 -0.532972 28 1 0 1.946520 0.786995 1.767080 29 1 0 1.106310 0.260115 3.214629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401041 0.000000 3 C 2.528287 1.509328 0.000000 4 C 3.258374 2.574292 1.547103 0.000000 5 C 4.578844 3.896613 2.525301 1.532173 0.000000 6 H 5.292691 4.730235 3.486289 2.178370 1.092734 7 H 4.645723 4.147457 2.767375 2.184096 1.093074 8 H 5.171267 4.242858 2.793920 2.178155 1.094561 9 C 3.951606 3.123963 2.553378 1.531638 2.525301 10 H 4.746147 4.106096 3.504589 2.174672 2.763250 11 H 4.611549 3.526377 2.827768 2.176328 2.791974 12 H 3.525219 2.806957 2.808835 2.186352 3.486379 13 H 2.939868 2.758293 2.148246 1.096385 2.141336 14 C 1.383771 2.426011 3.806778 4.523440 5.916284 15 C 2.418931 2.823275 4.332530 5.166289 6.618271 16 C 2.771179 2.425998 3.815632 4.756601 6.161773 17 C 2.396215 1.395254 2.534584 3.567778 4.884448 18 H 3.382566 2.146898 2.737680 3.735759 4.875791 19 H 3.853605 3.396137 4.669748 5.600597 6.971573 20 C 3.773727 4.318497 5.827542 6.612667 8.083930 21 C 5.013939 5.249492 6.727509 7.560124 9.031851 22 H 5.872788 6.245056 7.739820 8.540441 10.025058 23 H 5.212799 5.271583 6.690024 7.383217 8.870043 24 H 5.211956 5.273012 6.694893 7.701121 9.105959 25 O 4.180317 5.028882 6.506661 7.204711 8.657257 26 H 2.151730 3.410860 4.679037 5.269818 6.609551 27 H 1.084889 2.152517 2.724983 3.190356 4.311870 28 H 2.744244 2.131264 1.095159 2.157078 2.663142 29 H 3.409607 2.140253 1.094894 2.163541 2.787688 6 7 8 9 10 6 H 0.000000 7 H 1.766697 0.000000 8 H 1.764802 1.766762 0.000000 9 C 2.760311 3.484968 2.803158 0.000000 10 H 2.547624 3.762879 3.142477 1.092717 0.000000 11 H 3.118920 3.806299 2.624662 1.094938 1.765144 12 H 3.766053 4.338786 3.812098 1.091652 1.764959 13 H 2.494217 2.488556 3.062486 2.140760 2.483968 14 C 6.581179 6.024392 6.487499 4.954558 5.714110 15 C 7.319620 6.870217 7.019868 5.287237 6.123456 16 C 6.921224 6.539384 6.363337 4.693460 5.637023 17 C 5.702553 5.288524 5.008036 3.613815 4.647884 18 H 5.708785 5.384301 4.764342 3.579567 4.641791 19 H 7.724168 7.418439 7.058045 5.346293 6.279732 20 C 8.744112 8.330693 8.504981 6.641402 7.410014 21 C 9.709968 9.375399 9.317974 7.381970 8.176996 22 H 10.678205 10.344525 10.353458 8.367957 9.118668 23 H 9.483338 9.334281 9.112487 6.988511 7.730066 24 H 9.872186 9.414114 9.291043 7.592266 8.478210 25 O 9.266467 8.816520 9.192949 7.346901 8.034256 26 H 7.203197 6.624619 7.283930 5.771628 6.424222 27 H 4.952785 4.189924 5.064816 4.170392 4.818119 28 H 3.680305 2.448205 3.008512 3.480401 4.310494 29 H 3.789608 3.148888 2.610433 2.776262 3.783494 11 12 13 14 15 11 H 0.000000 12 H 1.767367 0.000000 13 H 3.061246 2.497266 0.000000 14 C 5.597639 4.287088 4.161077 0.000000 15 C 5.738809 4.471357 5.029043 1.400117 0.000000 16 C 4.902824 3.918959 4.916962 2.402834 1.396708 17 C 3.733946 3.063452 3.930023 2.771880 2.421089 18 H 3.373770 3.177672 4.355450 3.856233 3.398190 19 H 5.397207 4.537952 5.859608 3.392084 2.157247 20 C 7.100102 5.739116 6.400364 2.492516 1.495835 21 C 7.671200 6.432076 7.501901 3.867436 2.595213 22 H 8.700874 7.393180 8.409025 4.622174 3.489641 23 H 7.222573 5.988137 7.386452 4.202383 2.886073 24 H 7.761517 6.720753 7.762901 4.201286 2.887382 25 O 7.929666 6.462818 6.823807 2.797011 2.361764 26 H 6.511221 5.112752 4.726657 1.082533 2.137955 27 H 4.947810 3.943828 2.610229 2.136639 3.396871 28 H 3.784984 3.822567 2.499958 4.075132 4.799197 29 H 2.605758 3.123681 3.049735 4.557731 4.816583 16 17 18 19 20 16 C 0.000000 17 C 1.390166 0.000000 18 H 2.142454 1.084385 0.000000 19 H 1.082598 2.135891 2.447275 0.000000 20 C 2.540175 3.810416 4.680393 2.774222 0.000000 21 C 2.991113 4.381198 4.996639 2.628538 1.516613 22 H 4.057736 5.446696 6.083882 3.709312 2.130848 23 H 2.958342 4.281833 4.766268 2.413773 2.163609 24 H 2.960974 4.284038 4.767830 2.416717 2.163458 25 O 3.631699 4.782547 5.735664 3.980951 1.216635 26 H 3.377578 3.854322 4.938632 4.280588 2.657686 27 H 3.856009 3.382082 4.283292 4.938452 4.628829 28 H 4.465950 3.289534 3.576208 5.370998 6.261436 29 H 4.007648 2.624297 2.382492 4.670416 6.294395 21 22 23 24 25 21 C 0.000000 22 H 1.087802 0.000000 23 H 1.093076 1.779911 0.000000 24 H 1.093084 1.779861 1.762085 0.000000 25 O 2.375283 2.478949 3.096606 3.095540 0.000000 26 H 4.165939 4.706414 4.632087 4.627854 2.458007 27 H 5.967749 6.757359 6.208578 6.204377 4.823868 28 H 7.267830 8.240466 7.371791 7.186562 6.822495 29 H 6.994190 8.051499 6.891362 6.830205 7.110543 26 27 28 29 26 H 0.000000 27 H 2.473851 0.000000 28 H 4.809291 2.624126 0.000000 29 H 5.517123 3.758926 1.754695 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 0.193277 -1.245297 -0.266962 2 6 0 0.843655 -0.053238 -0.611807 3 6 0 2.327941 -0.039841 -0.885281 4 6 0 3.218983 -0.215743 0.367168 5 6 0 4.684827 -0.383319 -0.046082 6 1 0 5.323511 -0.540046 0.826607 7 1 0 4.817251 -1.236922 -0.715885 8 1 0 5.048960 0.508186 -0.566359 9 6 0 3.055955 0.942090 1.356491 10 1 0 3.671964 0.783254 2.244936 11 1 0 3.367906 1.888429 0.902599 12 1 0 2.020478 1.053153 1.683840 13 1 0 2.902176 -1.137009 0.870121 14 6 0 -1.164500 -1.269757 -0.001132 15 6 0 -1.927231 -0.097790 -0.072281 16 6 0 -1.285736 1.093201 -0.419869 17 6 0 0.078800 1.111398 -0.684964 18 1 0 0.556612 2.046376 -0.955896 19 1 0 -1.845404 2.017379 -0.488309 20 6 0 -3.391948 -0.173630 0.221614 21 6 0 -4.223751 1.091975 0.141214 22 1 0 -5.255010 0.847372 0.386139 23 1 0 -3.854274 1.847801 0.839088 24 1 0 -4.181620 1.524338 -0.861841 25 8 0 -3.912044 -1.231904 0.521208 26 1 0 -1.664668 -2.193079 0.261900 27 1 0 0.762835 -2.167135 -0.214016 28 1 0 2.564150 -0.844564 -1.589555 29 1 0 2.599856 0.897409 -1.381685 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2627245 0.3333276 0.3158724 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 749.1742406092 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= 8.96D-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) = -542.316540549 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0045 ********************************************************************** 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 -- -19.11007 -10.26253 -10.19546 -10.18996 -10.18721 Alpha occ. eigenvalues -- -10.18401 -10.18306 -10.18276 -10.18145 -10.17945 Alpha occ. eigenvalues -- -10.17450 -10.16381 -10.16104 -1.04425 -0.87652 Alpha occ. eigenvalues -- -0.82336 -0.78168 -0.76184 -0.74249 -0.69528 Alpha occ. eigenvalues -- -0.69131 -0.62430 -0.61677 -0.57131 -0.56116 Alpha occ. eigenvalues -- -0.50799 -0.48592 -0.47143 -0.46085 -0.45157 Alpha occ. eigenvalues -- -0.44937 -0.44681 -0.43409 -0.42642 -0.41592 Alpha occ. eigenvalues -- -0.39508 -0.39284 -0.38678 -0.38204 -0.36907 Alpha occ. eigenvalues -- -0.36109 -0.35243 -0.34082 -0.33756 -0.33353 Alpha occ. eigenvalues -- -0.26887 -0.25904 -0.25707 Alpha virt. eigenvalues -- -0.06548 -0.02498 -0.00492 0.00442 0.01280 Alpha virt. eigenvalues -- 0.01528 0.02303 0.02985 0.03434 0.04170 Alpha virt. eigenvalues -- 0.04388 0.04570 0.05000 0.05761 0.06207 Alpha virt. eigenvalues -- 0.06635 0.06950 0.07916 0.08477 0.08630 Alpha virt. eigenvalues -- 0.09077 0.09586 0.09758 0.10446 0.10787 Alpha virt. eigenvalues -- 0.11179 0.11941 0.12451 0.12937 0.13585 Alpha virt. eigenvalues -- 0.13902 0.14758 0.14992 0.15221 0.15648 Alpha virt. eigenvalues -- 0.16215 0.16763 0.16975 0.18021 0.18189 Alpha virt. eigenvalues -- 0.18915 0.19260 0.19281 0.19836 0.20155 Alpha virt. eigenvalues -- 0.20234 0.21011 0.21218 0.21647 0.21862 Alpha virt. eigenvalues -- 0.22072 0.22569 0.22874 0.23135 0.23588 Alpha virt. eigenvalues -- 0.24060 0.24272 0.25101 0.25634 0.25935 Alpha virt. eigenvalues -- 0.26748 0.27394 0.27612 0.27812 0.28341 Alpha virt. eigenvalues -- 0.28922 0.29457 0.30204 0.30520 0.31115 Alpha virt. eigenvalues -- 0.31441 0.31722 0.33410 0.33816 0.33851 Alpha virt. eigenvalues -- 0.35683 0.36528 0.37741 0.38009 0.39676 Alpha virt. eigenvalues -- 0.41065 0.41592 0.41897 0.42180 0.43913 Alpha virt. eigenvalues -- 0.45762 0.46540 0.46618 0.47827 0.48877 Alpha virt. eigenvalues -- 0.49872 0.50829 0.51084 0.51907 0.52402 Alpha virt. eigenvalues -- 0.52815 0.53297 0.53541 0.55032 0.55391 Alpha virt. eigenvalues -- 0.56067 0.56546 0.57368 0.58054 0.58985 Alpha virt. eigenvalues -- 0.59840 0.60158 0.60768 0.61483 0.61908 Alpha virt. eigenvalues -- 0.62462 0.62641 0.63672 0.64382 0.64928 Alpha virt. eigenvalues -- 0.65664 0.66349 0.66490 0.68228 0.68314 Alpha virt. eigenvalues -- 0.68769 0.69533 0.70147 0.70345 0.70623 Alpha virt. eigenvalues -- 0.71393 0.71919 0.72967 0.73668 0.74049 Alpha virt. eigenvalues -- 0.75723 0.76450 0.76799 0.77345 0.78251 Alpha virt. eigenvalues -- 0.79012 0.79649 0.81642 0.81815 0.82532 Alpha virt. eigenvalues -- 0.82946 0.84068 0.85085 0.85339 0.86406 Alpha virt. eigenvalues -- 0.86994 0.87873 0.88591 0.90702 0.93236 Alpha virt. eigenvalues -- 0.93908 0.96651 0.96999 0.98513 0.98867 Alpha virt. eigenvalues -- 1.00042 1.01269 1.01974 1.05150 1.05659 Alpha virt. eigenvalues -- 1.06054 1.07057 1.08699 1.10552 1.11583 Alpha virt. eigenvalues -- 1.12460 1.12898 1.13629 1.15186 1.17475 Alpha virt. eigenvalues -- 1.18144 1.18713 1.20517 1.20999 1.21196 Alpha virt. eigenvalues -- 1.22503 1.22958 1.24477 1.26289 1.27463 Alpha virt. eigenvalues -- 1.28215 1.28525 1.30191 1.30586 1.31967 Alpha virt. eigenvalues -- 1.33297 1.33960 1.34579 1.35884 1.36812 Alpha virt. eigenvalues -- 1.37804 1.38356 1.39805 1.41310 1.42374 Alpha virt. eigenvalues -- 1.44625 1.44976 1.46464 1.48924 1.49068 Alpha virt. eigenvalues -- 1.51688 1.52506 1.53223 1.54079 1.58243 Alpha virt. eigenvalues -- 1.64524 1.64814 1.65370 1.66643 1.69737 Alpha virt. eigenvalues -- 1.71656 1.72232 1.74568 1.75147 1.76121 Alpha virt. eigenvalues -- 1.78153 1.78931 1.80248 1.81907 1.83975 Alpha virt. eigenvalues -- 1.86091 1.87727 1.88104 1.90098 1.93503 Alpha virt. eigenvalues -- 1.96511 1.97384 1.98047 1.99827 2.02184 Alpha virt. eigenvalues -- 2.05399 2.07841 2.12041 2.12761 2.14166 Alpha virt. eigenvalues -- 2.19179 2.21274 2.22239 2.23617 2.25233 Alpha virt. eigenvalues -- 2.25577 2.28482 2.29916 2.30663 2.32273 Alpha virt. eigenvalues -- 2.33801 2.34747 2.37188 2.37692 2.38055 Alpha virt. eigenvalues -- 2.39001 2.39504 2.41216 2.42060 2.45339 Alpha virt. eigenvalues -- 2.47278 2.49009 2.51807 2.54956 2.56457 Alpha virt. eigenvalues -- 2.58919 2.62920 2.63835 2.65359 2.65718 Alpha virt. eigenvalues -- 2.68196 2.68994 2.70931 2.73946 2.75265 Alpha virt. eigenvalues -- 2.75696 2.76299 2.78348 2.78781 2.80565 Alpha virt. eigenvalues -- 2.81552 2.83811 2.87198 2.88417 2.89673 Alpha virt. eigenvalues -- 2.90958 2.92377 2.93096 2.94057 2.98139 Alpha virt. eigenvalues -- 3.01091 3.02942 3.05183 3.09118 3.10812 Alpha virt. eigenvalues -- 3.11358 3.12839 3.13607 3.14958 3.17283 Alpha virt. eigenvalues -- 3.17787 3.21752 3.22955 3.24102 3.27860 Alpha virt. eigenvalues -- 3.28597 3.30261 3.30637 3.30716 3.31212 Alpha virt. eigenvalues -- 3.34271 3.34780 3.35742 3.36790 3.36980 Alpha virt. eigenvalues -- 3.38972 3.41405 3.42467 3.43743 3.45932 Alpha virt. eigenvalues -- 3.47293 3.48290 3.48900 3.50209 3.50640 Alpha virt. eigenvalues -- 3.52075 3.52431 3.54893 3.55302 3.56271 Alpha virt. eigenvalues -- 3.56922 3.59924 3.61068 3.63146 3.63306 Alpha virt. eigenvalues -- 3.63714 3.64046 3.65277 3.65931 3.67386 Alpha virt. eigenvalues -- 3.68189 3.71113 3.71959 3.73144 3.74130 Alpha virt. eigenvalues -- 3.75863 3.77897 3.78898 3.80641 3.82798 Alpha virt. eigenvalues -- 3.84188 3.86922 3.87754 3.88658 3.92396 Alpha virt. eigenvalues -- 3.94096 3.95339 3.98748 4.05155 4.06915 Alpha virt. eigenvalues -- 4.10808 4.11298 4.16791 4.19003 4.19590 Alpha virt. eigenvalues -- 4.21506 4.23595 4.24703 4.27292 4.27936 Alpha virt. eigenvalues -- 4.30434 4.34680 4.36775 4.40491 4.49942 Alpha virt. eigenvalues -- 4.52113 4.55786 4.68038 4.70428 4.82202 Alpha virt. eigenvalues -- 4.95739 5.08531 5.30821 5.40755 6.05664 Alpha virt. eigenvalues -- 6.82154 6.88168 7.05705 7.25507 7.30131 Alpha virt. eigenvalues -- 23.69120 23.84351 23.93905 23.97368 24.00427 Alpha virt. eigenvalues -- 24.03813 24.04095 24.06796 24.14511 24.17189 Alpha virt. eigenvalues -- 24.19042 24.20443 50.05944 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.811040 -0.160585 0.146578 -0.194601 -0.025777 0.001953 2 C -0.160585 7.663587 -2.728731 0.442390 -0.380864 0.017343 3 C 0.146578 -2.728731 9.930146 -0.785471 0.532784 0.002208 4 C -0.194601 0.442390 -0.785471 5.425924 -0.035257 -0.031028 5 C -0.025777 -0.380864 0.532784 -0.035257 5.499976 0.393864 6 H 0.001953 0.017343 0.002208 -0.031028 0.393864 0.567128 7 H 0.012430 -0.010383 0.002031 -0.053032 0.420853 -0.026582 8 H -0.005365 -0.022654 -0.005456 -0.008049 0.414170 -0.032075 9 C 0.093912 0.170807 -0.185858 0.218911 -0.193874 -0.008960 10 H 0.006615 0.009342 0.014525 -0.040752 -0.017223 0.003269 11 H -0.009860 -0.008522 -0.005616 -0.037549 0.003077 -0.000517 12 H 0.019235 0.016846 -0.043379 -0.018170 0.004101 0.000051 13 H -0.002862 -0.029752 -0.006749 0.402585 -0.027751 -0.006676 14 C -1.280345 0.599508 -0.066329 0.039271 0.018136 0.000250 15 C 0.360602 -0.405991 -0.577599 0.025045 -0.023078 0.000361 16 C -0.006187 -0.483382 0.141181 0.055266 0.001855 0.000040 17 C -0.673833 0.467352 -0.393686 0.239883 -0.007462 0.000359 18 H 0.019520 -0.067900 -0.012389 -0.000787 0.000352 0.000005 19 H -0.014198 0.028567 0.006370 -0.000179 0.000002 0.000000 20 C 0.197879 -0.065600 -0.089527 -0.001842 -0.002261 0.000016 21 C -0.016090 0.014076 0.018006 0.000100 0.000128 -0.000000 22 H 0.002480 -0.000867 -0.000079 -0.000001 -0.000000 0.000000 23 H -0.000556 0.004136 0.000654 -0.000032 0.000002 0.000000 24 H -0.004449 0.000456 -0.000402 0.000029 -0.000002 0.000000 25 O 0.014260 0.042317 0.005378 0.000169 0.000027 0.000000 26 H -0.067239 0.031849 0.003536 0.000111 -0.000016 0.000000 27 H 0.398001 -0.021761 -0.024490 -0.007456 -0.002741 0.000026 28 H -0.068321 -0.105152 0.477717 -0.040141 0.009547 0.000058 29 H 0.030613 -0.211646 0.617057 -0.086324 0.009556 -0.000230 7 8 9 10 11 12 1 C 0.012430 -0.005365 0.093912 0.006615 -0.009860 0.019235 2 C -0.010383 -0.022654 0.170807 0.009342 -0.008522 0.016846 3 C 0.002031 -0.005456 -0.185858 0.014525 -0.005616 -0.043379 4 C -0.053032 -0.008049 0.218911 -0.040752 -0.037549 -0.018170 5 C 0.420853 0.414170 -0.193874 -0.017223 0.003077 0.004101 6 H -0.026582 -0.032075 -0.008960 0.003269 -0.000517 0.000051 7 H 0.569937 -0.033025 0.012944 0.000088 -0.000289 -0.000373 8 H -0.033025 0.563896 -0.010184 -0.000417 0.003833 -0.000151 9 C 0.012944 -0.010184 5.324819 0.411711 0.417170 0.410260 10 H 0.000088 -0.000417 0.411711 0.570011 -0.032091 -0.025895 11 H -0.000289 0.003833 0.417170 -0.032091 0.566571 -0.031431 12 H -0.000373 -0.000151 0.410260 -0.025895 -0.031431 0.547854 13 H -0.007114 0.008668 -0.041160 -0.006431 0.008474 -0.004614 14 C -0.002359 0.000155 -0.040001 0.000293 0.003549 -0.009825 15 C 0.000454 -0.000459 0.016275 0.000233 0.000001 0.001829 16 C -0.000362 0.000172 -0.013393 -0.002072 0.001336 0.000603 17 C -0.005841 0.004063 -0.058056 -0.006511 0.002995 0.003228 18 H 0.000001 0.000021 -0.000742 0.000013 0.000045 -0.000317 19 H 0.000000 -0.000000 0.000046 0.000000 0.000001 -0.000011 20 C 0.000005 -0.000014 0.003133 0.000029 0.000095 -0.000401 21 C -0.000001 -0.000000 -0.000131 -0.000001 -0.000001 -0.000038 22 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 23 H 0.000000 0.000000 0.000001 0.000000 -0.000000 0.000001 24 H 0.000000 -0.000000 -0.000005 -0.000000 0.000000 -0.000000 25 O -0.000000 -0.000000 -0.000051 0.000000 0.000000 -0.000003 26 H 0.000000 0.000000 -0.000008 0.000000 -0.000000 -0.000003 27 H 0.000038 0.000001 0.002905 0.000003 0.000009 -0.000056 28 H 0.003673 -0.000210 0.003704 -0.000302 -0.000080 0.000060 29 H -0.000655 0.004057 -0.007809 -0.000106 0.002437 0.000244 13 14 15 16 17 18 1 C -0.002862 -1.280345 0.360602 -0.006187 -0.673833 0.019520 2 C -0.029752 0.599508 -0.405991 -0.483382 0.467352 -0.067900 3 C -0.006749 -0.066329 -0.577599 0.141181 -0.393686 -0.012389 4 C 0.402585 0.039271 0.025045 0.055266 0.239883 -0.000787 5 C -0.027751 0.018136 -0.023078 0.001855 -0.007462 0.000352 6 H -0.006676 0.000250 0.000361 0.000040 0.000359 0.000005 7 H -0.007114 -0.002359 0.000454 -0.000362 -0.005841 0.000001 8 H 0.008668 0.000155 -0.000459 0.000172 0.004063 0.000021 9 C -0.041160 -0.040001 0.016275 -0.013393 -0.058056 -0.000742 10 H -0.006431 0.000293 0.000233 -0.002072 -0.006511 0.000013 11 H 0.008474 0.003549 0.000001 0.001336 0.002995 0.000045 12 H -0.004614 -0.009825 0.001829 0.000603 0.003228 -0.000317 13 H 0.645879 0.000121 -0.000838 0.002038 0.001476 0.000086 14 C 0.000121 8.111406 0.054363 -1.077390 -0.124189 -0.006290 15 C -0.000838 0.054363 6.740607 -0.213433 -0.333394 0.032531 16 C 0.002038 -1.077390 -0.213433 6.440737 0.870752 -0.007195 17 C 0.001476 -0.124189 -0.333394 0.870752 5.773401 0.377664 18 H 0.000086 -0.006290 0.032531 -0.007195 0.377664 0.584823 19 H -0.000001 0.030062 -0.090495 0.397752 -0.012491 -0.006142 20 C 0.000213 -0.837278 -0.551536 0.949210 0.177930 -0.002200 21 C -0.000022 -0.010600 0.122320 -0.127580 -0.006718 0.001583 22 H -0.000000 -0.006594 -0.010807 0.001107 -0.001587 -0.000001 23 H 0.000000 0.003051 -0.003664 0.005929 0.010765 0.000008 24 H 0.000000 0.016460 0.018277 -0.014736 0.001865 -0.000012 25 O -0.000002 0.196198 -0.015601 -0.160867 -0.015681 0.000022 26 H 0.000026 0.453031 -0.079521 0.000458 0.000185 0.000094 27 H 0.001690 -0.042521 0.014161 0.001933 0.017185 -0.000421 28 H -0.007415 0.016329 -0.006088 0.003894 0.036429 0.000048 29 H 0.008823 -0.005745 -0.001997 0.007643 -0.021286 0.005746 19 20 21 22 23 24 1 C -0.014198 0.197879 -0.016090 0.002480 -0.000556 -0.004449 2 C 0.028567 -0.065600 0.014076 -0.000867 0.004136 0.000456 3 C 0.006370 -0.089527 0.018006 -0.000079 0.000654 -0.000402 4 C -0.000179 -0.001842 0.000100 -0.000001 -0.000032 0.000029 5 C 0.000002 -0.002261 0.000128 -0.000000 0.000002 -0.000002 6 H 0.000000 0.000016 -0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000005 -0.000001 -0.000000 0.000000 0.000000 8 H -0.000000 -0.000014 -0.000000 0.000000 0.000000 -0.000000 9 C 0.000046 0.003133 -0.000131 0.000000 0.000001 -0.000005 10 H 0.000000 0.000029 -0.000001 -0.000000 0.000000 -0.000000 11 H 0.000001 0.000095 -0.000001 0.000000 -0.000000 0.000000 12 H -0.000011 -0.000401 -0.000038 -0.000000 0.000001 -0.000000 13 H -0.000001 0.000213 -0.000022 -0.000000 0.000000 0.000000 14 C 0.030062 -0.837278 -0.010600 -0.006594 0.003051 0.016460 15 C -0.090495 -0.551536 0.122320 -0.010807 -0.003664 0.018277 16 C 0.397752 0.949210 -0.127580 0.001107 0.005929 -0.014736 17 C -0.012491 0.177930 -0.006718 -0.001587 0.010765 0.001865 18 H -0.006142 -0.002200 0.001583 -0.000001 0.000008 -0.000012 19 H 0.586991 -0.002419 -0.016141 0.000106 -0.000989 -0.000792 20 C -0.002419 6.266987 -0.297235 -0.042856 -0.049082 -0.049681 21 C -0.016141 -0.297235 5.558378 0.438978 0.394767 0.398246 22 H 0.000106 -0.042856 0.438978 0.509721 -0.021651 -0.021602 23 H -0.000989 -0.049082 0.394767 -0.021651 0.548851 -0.033986 24 H -0.000792 -0.049681 0.398246 -0.021602 -0.033986 0.548298 25 O 0.000326 0.096574 0.002884 0.003661 0.002462 0.002670 26 H -0.000416 -0.007123 0.003916 -0.000017 0.000004 -0.000000 27 H 0.000126 -0.002036 0.000196 -0.000001 -0.000000 -0.000001 28 H 0.000027 -0.000716 0.000017 0.000000 -0.000000 0.000000 29 H -0.000057 -0.000136 0.000008 -0.000000 -0.000000 0.000000 25 26 27 28 29 1 C 0.014260 -0.067239 0.398001 -0.068321 0.030613 2 C 0.042317 0.031849 -0.021761 -0.105152 -0.211646 3 C 0.005378 0.003536 -0.024490 0.477717 0.617057 4 C 0.000169 0.000111 -0.007456 -0.040141 -0.086324 5 C 0.000027 -0.000016 -0.002741 0.009547 0.009556 6 H 0.000000 0.000000 0.000026 0.000058 -0.000230 7 H -0.000000 0.000000 0.000038 0.003673 -0.000655 8 H -0.000000 0.000000 0.000001 -0.000210 0.004057 9 C -0.000051 -0.000008 0.002905 0.003704 -0.007809 10 H 0.000000 0.000000 0.000003 -0.000302 -0.000106 11 H 0.000000 -0.000000 0.000009 -0.000080 0.002437 12 H -0.000003 -0.000003 -0.000056 0.000060 0.000244 13 H -0.000002 0.000026 0.001690 -0.007415 0.008823 14 C 0.196198 0.453031 -0.042521 0.016329 -0.005745 15 C -0.015601 -0.079521 0.014161 -0.006088 -0.001997 16 C -0.160867 0.000458 0.001933 0.003894 0.007643 17 C -0.015681 0.000185 0.017185 0.036429 -0.021286 18 H 0.000022 0.000094 -0.000421 0.000048 0.005746 19 H 0.000326 -0.000416 0.000126 0.000027 -0.000057 20 C 0.096574 -0.007123 -0.002036 -0.000716 -0.000136 21 C 0.002884 0.003916 0.000196 0.000017 0.000008 22 H 0.003661 -0.000017 -0.000001 0.000000 -0.000000 23 H 0.002462 0.000004 -0.000000 -0.000000 -0.000000 24 H 0.002670 -0.000000 -0.000001 0.000000 0.000000 25 O 8.285758 0.007257 0.000271 0.000001 0.000000 26 H 0.007257 0.533423 -0.005948 -0.000033 0.000025 27 H 0.000271 -0.005948 0.582114 0.002955 -0.000132 28 H 0.000001 -0.000033 0.002955 0.588772 -0.035077 29 H 0.000000 0.000025 -0.000132 -0.035077 0.569435 Mulliken charges: 1 1 C -0.584851 2 C 1.195215 3 C -0.972410 4 C 0.490988 5 C -0.592125 6 H 0.119135 7 H 0.117561 8 H 0.119025 9 C -0.526366 10 H 0.115669 11 H 0.116366 12 H 0.130356 13 H 0.061309 14 C -0.032716 15 C 0.927440 16 C -0.775307 17 C -0.324797 18 H 0.081832 19 H 0.093957 20 C 0.309871 21 C -0.479043 22 H 0.150009 23 H 0.139328 24 H 0.139368 25 O -0.468030 26 H 0.126408 27 H 0.085951 28 H 0.120302 29 H 0.115557 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.498900 2 C 1.195215 3 C -0.736551 4 C 0.552297 5 C -0.236404 9 C -0.163976 14 C 0.093692 15 C 0.927440 16 C -0.681351 17 C -0.242965 20 C 0.309871 21 C -0.050338 25 O -0.468030 Electronic spatial extent (au): = 3606.3005 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6272 Y= 2.2854 Z= -0.7467 Tot= 3.5613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.9787 YY= -78.4250 ZZ= -82.2855 XY= -11.2572 XZ= 2.2332 YZ= 0.1122 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7489 YY= 3.8047 ZZ= -0.0558 XY= -11.2572 XZ= 2.2332 YZ= 0.1122 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.2413 YYY= -1.3305 ZZZ= 5.3071 XYY= 4.8849 XXY= 42.1760 XXZ= -10.0325 XZZ= -1.2434 YZZ= 0.0829 YYZ= -3.4852 XYZ= -5.9632 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4295.6275 YYYY= -523.4802 ZZZZ= -315.2573 XXXY= -170.3550 XXXZ= 55.4710 YYYX= -5.9674 YYYZ= -8.3101 ZZZX= -3.5249 ZZZY= -2.0096 XXYY= -812.0875 XXZZ= -733.6363 YYZZ= -144.9235 XXYZ= 16.1888 YYXZ= -3.3454 ZZXY= -4.5683 N-N= 7.491742406092D+02 E-N=-2.758180665896D+03 KE= 5.399058663322D+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 -0.000000036 0.000157892 0.000011200 2 6 -0.000035770 -0.000255320 0.000038262 3 6 0.000107200 0.000120072 -0.000154950 4 6 -0.000070592 -0.000043743 0.000109663 5 6 -0.000000588 -0.000006749 -0.000002806 6 1 -0.000001052 0.000000868 0.000002078 7 1 0.000000749 0.000005944 -0.000000946 8 1 -0.000002926 0.000001091 0.000001125 9 6 -0.000001060 0.000008797 0.000008427 10 1 0.000000519 -0.000001364 -0.000004906 11 1 0.000000664 0.000002810 -0.000002124 12 1 -0.000004920 -0.000005722 -0.000001097 13 1 0.000003140 0.000002402 -0.000003251 14 6 0.000011300 0.000002082 -0.000008557 15 6 -0.000002905 0.000002070 -0.000007750 16 6 -0.000001292 -0.000003435 0.000006465 17 6 0.000001468 0.000001889 0.000006555 18 1 0.000003202 0.000001381 -0.000004405 19 1 -0.000000721 0.000001313 -0.000003089 20 6 0.000005287 -0.000000445 0.000002213 21 6 -0.000001033 -0.000002339 -0.000006110 22 1 -0.000000363 -0.000000366 0.000000009 23 1 -0.000002459 0.000001537 0.000002012 24 1 0.000001671 -0.000000122 0.000000744 25 8 -0.000001594 0.000000731 0.000004411 26 1 -0.000003150 0.000000601 0.000000743 27 1 -0.000001851 -0.000000131 -0.000000980 28 1 -0.000001154 -0.000001807 0.000000314 29 1 -0.000001734 0.000010063 0.000006750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255320 RMS 0.000043274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133460 RMS 0.000018184 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00340 0.00347 0.00546 0.00643 Eigenvalues --- 0.00657 0.00821 0.01503 0.01721 0.02106 Eigenvalues --- 0.02147 0.02165 0.02183 0.02190 0.02197 Eigenvalues --- 0.02226 0.03457 0.03823 0.04697 0.04870 Eigenvalues --- 0.05350 0.05420 0.05439 0.05510 0.05547 Eigenvalues --- 0.07183 0.07353 0.09660 0.13055 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16677 0.16994 0.21985 Eigenvalues --- 0.22000 0.22959 0.24000 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.27899 0.29224 0.29273 Eigenvalues --- 0.30695 0.31418 0.32818 0.34085 0.34223 Eigenvalues --- 0.34248 0.34253 0.34291 0.34459 0.34460 Eigenvalues --- 0.34460 0.34499 0.34501 0.34622 0.35068 Eigenvalues --- 0.35410 0.35470 0.35682 0.35690 0.42093 Eigenvalues --- 0.42396 0.45788 0.45991 0.46708 0.48009 Eigenvalues --- 0.96890 RFO step: Lambda=-4.39443845D-06 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00630322 RMS(Int)= 0.00001035 Iteration 2 RMS(Cart)= 0.00001729 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64758 -0.00001 0.00000 -0.00001 -0.00001 2.64757 R2 2.61495 -0.00000 0.00000 -0.00000 -0.00000 2.61495 R3 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R4 2.85222 0.00000 0.00000 0.00001 0.00001 2.85223 R5 2.63665 -0.00000 0.00000 -0.00001 -0.00001 2.63664 R6 2.92360 -0.00001 0.00000 -0.00004 -0.00004 2.92356 R7 2.06955 -0.00000 0.00000 -0.00001 -0.00001 2.06955 R8 2.06905 0.00001 0.00000 0.00003 0.00003 2.06908 R9 2.89539 -0.00000 0.00000 -0.00001 -0.00001 2.89538 R10 2.89438 -0.00000 0.00000 -0.00001 -0.00001 2.89437 R11 2.07187 0.00000 0.00000 0.00001 0.00001 2.07188 R12 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R13 2.06561 0.00001 0.00000 0.00002 0.00002 2.06563 R14 2.06842 0.00000 0.00000 0.00000 0.00000 2.06842 R15 2.06494 0.00000 0.00000 0.00001 0.00001 2.06494 R16 2.06913 -0.00000 0.00000 -0.00001 -0.00001 2.06913 R17 2.06292 0.00001 0.00000 0.00002 0.00002 2.06294 R18 2.64584 0.00000 0.00000 0.00001 0.00001 2.64585 R19 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R20 2.63940 0.00001 0.00000 0.00001 0.00001 2.63941 R21 2.82672 -0.00000 0.00000 -0.00001 -0.00001 2.82671 R22 2.62703 0.00000 0.00000 0.00000 0.00000 2.62704 R23 2.04581 -0.00000 0.00000 -0.00000 -0.00000 2.04581 R24 2.04919 -0.00000 0.00000 -0.00001 -0.00001 2.04918 R25 2.86598 0.00000 0.00000 0.00000 0.00000 2.86599 R26 2.29911 -0.00000 0.00000 -0.00000 -0.00000 2.29910 R27 2.05565 0.00000 0.00000 0.00000 0.00000 2.05565 R28 2.06561 0.00000 0.00000 0.00000 0.00000 2.06562 R29 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 A1 2.11509 0.00000 0.00000 0.00000 0.00000 2.11510 A2 2.08434 0.00000 0.00000 0.00001 0.00001 2.08435 A3 2.08373 -0.00000 0.00000 -0.00001 -0.00001 2.08372 A4 2.10442 -0.00000 0.00000 0.00000 0.00000 2.10442 A5 2.05854 0.00000 0.00000 0.00002 0.00002 2.05856 A6 2.12020 -0.00000 0.00000 -0.00000 -0.00000 2.12020 A7 2.00281 -0.00001 0.00000 -0.00003 -0.00003 2.00277 A8 1.89875 0.00000 0.00000 0.00050 0.00050 1.89925 A9 1.91131 0.00000 0.00000 -0.00050 -0.00050 1.91081 A10 1.88897 0.00006 0.00000 0.00090 0.00090 1.88987 A11 1.89792 -0.00005 0.00000 -0.00083 -0.00083 1.89710 A12 1.85863 -0.00000 0.00000 -0.00002 -0.00002 1.85862 A13 1.92314 -0.00000 0.00000 -0.00005 -0.00005 1.92309 A14 1.95590 0.00000 0.00000 -0.00001 -0.00001 1.95589 A15 1.87600 0.00000 0.00000 0.00000 0.00000 1.87600 A16 1.93770 0.00000 0.00000 0.00000 0.00000 1.93770 A17 1.88417 0.00000 0.00000 0.00000 0.00000 1.88418 A18 1.88403 0.00000 0.00000 0.00005 0.00005 1.88408 A19 1.93849 0.00000 0.00000 0.00003 0.00003 1.93852 A20 1.94614 -0.00000 0.00000 -0.00001 -0.00001 1.94613 A21 1.93627 -0.00000 0.00000 -0.00004 -0.00004 1.93623 A22 1.88238 0.00000 0.00000 0.00003 0.00003 1.88241 A23 1.87757 0.00000 0.00000 0.00000 0.00000 1.87758 A24 1.88019 0.00000 0.00000 -0.00001 -0.00001 1.88017 A25 1.93402 -0.00000 0.00000 -0.00003 -0.00003 1.93398 A26 1.93400 -0.00000 0.00000 -0.00002 -0.00002 1.93398 A27 1.95149 0.00001 0.00000 0.00004 0.00004 1.95153 A28 1.87765 0.00000 0.00000 0.00003 0.00003 1.87768 A29 1.88148 -0.00000 0.00000 -0.00003 -0.00003 1.88145 A30 1.88243 -0.00000 0.00000 0.00001 0.00001 1.88244 A31 2.10595 -0.00000 0.00000 -0.00002 -0.00002 2.10593 A32 2.11193 0.00001 0.00000 0.00003 0.00003 2.11196 A33 2.06530 -0.00000 0.00000 -0.00001 -0.00001 2.06528 A34 2.06713 0.00000 0.00000 0.00001 0.00001 2.06714 A35 2.07260 0.00000 0.00000 0.00001 0.00001 2.07261 A36 2.14345 -0.00000 0.00000 -0.00002 -0.00002 2.14343 A37 2.10533 -0.00000 0.00000 -0.00000 -0.00000 2.10533 A38 2.10160 -0.00000 0.00000 -0.00002 -0.00002 2.10158 A39 2.07625 0.00000 0.00000 0.00002 0.00002 2.07627 A40 2.11432 -0.00000 0.00000 -0.00002 -0.00002 2.11430 A41 2.08433 -0.00000 0.00000 -0.00001 -0.00001 2.08432 A42 2.08453 0.00000 0.00000 0.00003 0.00003 2.08456 A43 2.07639 0.00000 0.00000 0.00002 0.00002 2.07641 A44 2.10723 -0.00000 0.00000 -0.00000 -0.00000 2.10723 A45 2.09956 -0.00000 0.00000 -0.00002 -0.00002 2.09955 A46 1.89692 0.00000 0.00000 0.00001 0.00001 1.89693 A47 1.93670 0.00000 0.00000 0.00003 0.00003 1.93673 A48 1.93648 -0.00000 0.00000 -0.00002 -0.00002 1.93646 A49 1.90941 -0.00000 0.00000 -0.00000 -0.00000 1.90941 A50 1.90932 0.00000 0.00000 0.00001 0.00001 1.90932 A51 1.87479 -0.00000 0.00000 -0.00002 -0.00002 1.87477 D1 3.13069 0.00003 0.00000 0.00171 0.00171 3.13240 D2 -0.00451 -0.00002 0.00000 -0.00149 -0.00149 -0.00600 D3 -0.01838 0.00003 0.00000 0.00190 0.00190 -0.01648 D4 3.12961 -0.00002 0.00000 -0.00130 -0.00130 3.12831 D5 0.00159 0.00001 0.00000 0.00055 0.00055 0.00214 D6 3.13807 0.00001 0.00000 0.00038 0.00038 3.13846 D7 -3.13253 0.00001 0.00000 0.00036 0.00036 -3.13217 D8 0.00395 0.00000 0.00000 0.00019 0.00019 0.00414 D9 -1.25664 -0.00013 0.00000 -0.01210 -0.01210 -1.26873 D10 0.86188 -0.00006 0.00000 -0.01058 -0.01058 0.85130 D11 2.88680 -0.00006 0.00000 -0.01060 -0.01060 2.87620 D12 1.87833 -0.00008 0.00000 -0.00878 -0.00878 1.86955 D13 -2.28634 -0.00001 0.00000 -0.00727 -0.00726 -2.29361 D14 -0.26142 -0.00001 0.00000 -0.00728 -0.00728 -0.26870 D15 0.00380 0.00002 0.00000 0.00155 0.00155 0.00535 D16 -3.13490 0.00002 0.00000 0.00133 0.00133 -3.13357 D17 -3.13133 -0.00002 0.00000 -0.00168 -0.00168 -3.13301 D18 0.01316 -0.00003 0.00000 -0.00191 -0.00191 0.01125 D19 3.00367 0.00003 0.00000 0.00114 0.00114 3.00481 D20 -1.11259 0.00003 0.00000 0.00110 0.00110 -1.11148 D21 0.95465 0.00003 0.00000 0.00116 0.00116 0.95581 D22 0.87982 -0.00001 0.00000 -0.00015 -0.00015 0.87966 D23 3.04675 -0.00001 0.00000 -0.00019 -0.00019 3.04656 D24 -1.16920 -0.00001 0.00000 -0.00013 -0.00013 -1.16934 D25 -1.13257 -0.00001 0.00000 -0.00018 -0.00018 -1.13275 D26 1.03436 -0.00001 0.00000 -0.00021 -0.00021 1.03415 D27 3.10160 -0.00001 0.00000 -0.00016 -0.00016 3.10144 D28 -3.11062 -0.00000 0.00000 0.00002 0.00002 -3.11060 D29 -1.01057 0.00000 0.00000 0.00007 0.00007 -1.01051 D30 1.08519 -0.00000 0.00000 0.00002 0.00002 1.08521 D31 0.99516 0.00000 0.00000 0.00006 0.00006 0.99523 D32 3.09521 0.00000 0.00000 0.00011 0.00011 3.09532 D33 -1.09222 0.00000 0.00000 0.00007 0.00007 -1.09215 D34 -1.06667 -0.00000 0.00000 -0.00000 -0.00000 -1.06667 D35 1.03337 0.00000 0.00000 0.00005 0.00005 1.03342 D36 3.12913 -0.00000 0.00000 -0.00000 -0.00000 3.12913 D37 3.11347 0.00000 0.00000 -0.00003 -0.00003 3.11344 D38 -1.08665 0.00000 0.00000 -0.00003 -0.00003 -1.08668 D39 1.01401 0.00000 0.00000 -0.00000 -0.00000 1.01401 D40 -1.01092 -0.00000 0.00000 -0.00010 -0.00010 -1.01102 D41 1.07214 -0.00000 0.00000 -0.00010 -0.00010 1.07204 D42 -3.11039 -0.00000 0.00000 -0.00007 -0.00007 -3.11045 D43 1.05100 -0.00000 0.00000 -0.00006 -0.00006 1.05094 D44 3.13406 -0.00000 0.00000 -0.00006 -0.00006 3.13400 D45 -1.04846 0.00000 0.00000 -0.00003 -0.00003 -1.04849 D46 0.00211 0.00001 0.00000 0.00036 0.00036 0.00247 D47 3.14007 0.00000 0.00000 0.00003 0.00003 3.14010 D48 -3.13451 0.00001 0.00000 0.00053 0.00053 -3.13398 D49 0.00345 0.00000 0.00000 0.00019 0.00019 0.00364 D50 -0.00281 -0.00000 0.00000 -0.00030 -0.00030 -0.00311 D51 3.13724 -0.00001 0.00000 -0.00055 -0.00055 3.13669 D52 -3.14061 -0.00000 0.00000 0.00005 0.00005 -3.14056 D53 -0.00057 -0.00000 0.00000 -0.00020 -0.00020 -0.00077 D54 -3.13786 0.00000 0.00000 0.00017 0.00017 -3.13769 D55 0.00405 0.00000 0.00000 0.00013 0.00013 0.00417 D56 -0.00007 -0.00000 0.00000 -0.00018 -0.00018 -0.00025 D57 -3.14135 -0.00000 0.00000 -0.00022 -0.00022 -3.14157 D58 -0.00018 -0.00001 0.00000 -0.00068 -0.00068 -0.00086 D59 3.13852 -0.00001 0.00000 -0.00045 -0.00045 3.13807 D60 -3.14024 -0.00001 0.00000 -0.00043 -0.00043 -3.14068 D61 -0.00155 -0.00000 0.00000 -0.00021 -0.00021 -0.00175 D62 -3.13984 -0.00000 0.00000 -0.00001 -0.00001 -3.13985 D63 -1.03954 0.00000 0.00000 0.00001 0.00001 -1.03953 D64 1.04330 -0.00000 0.00000 -0.00001 -0.00001 1.04329 D65 0.00144 -0.00000 0.00000 0.00003 0.00003 0.00147 D66 2.10173 0.00000 0.00000 0.00005 0.00005 2.10179 D67 -2.09861 -0.00000 0.00000 0.00003 0.00003 -2.09858 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.023575 0.001800 NO RMS Displacement 0.006303 0.001200 NO Predicted change in Energy=-2.197217D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000223 0.006050 -0.003469 2 6 0 0.001603 -0.001338 1.397545 3 6 0 1.301836 -0.000183 2.164018 4 6 0 2.077424 -1.338267 2.125810 5 6 0 3.459448 -1.166705 2.764647 6 1 0 4.032234 -2.096076 2.717238 7 1 0 4.039896 -0.389249 2.261188 8 1 0 3.370925 -0.886394 3.818999 9 6 0 1.299010 -2.473834 2.796976 10 1 0 1.852040 -3.414124 2.733352 11 1 0 1.133876 -2.258338 3.857719 12 1 0 0.323921 -2.628004 2.330976 13 1 0 2.222786 -1.604839 1.072302 14 6 0 -1.184182 -0.005796 -0.718916 15 6 0 -2.417929 -0.022994 -0.057162 16 6 0 -2.423574 -0.024854 1.339540 17 6 0 -1.230259 -0.013664 2.052590 18 1 0 -1.257188 -0.012007 3.136633 19 1 0 -3.359390 -0.033376 1.883775 20 6 0 -3.671801 -0.033371 -0.872763 21 6 0 -5.010963 -0.046834 -0.161013 22 1 0 -5.802269 -0.054830 -0.907393 23 1 0 -5.105500 -0.928726 0.477850 24 1 0 -5.123090 0.833258 0.477501 25 8 0 -3.622862 -0.031378 -2.088409 26 1 0 -1.181900 0.002869 -1.801410 27 1 0 0.944439 0.028213 -0.537271 28 1 0 1.949949 0.784238 1.759049 29 1 0 1.109496 0.264275 3.208954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401034 0.000000 3 C 2.528287 1.509333 0.000000 4 C 3.264320 2.574254 1.547083 0.000000 5 C 4.583019 3.896632 2.525237 1.532167 0.000000 6 H 5.298896 4.730275 3.486244 2.178381 1.092732 7 H 4.647999 4.147790 2.767271 2.184092 1.093082 8 H 5.173911 4.242534 2.793826 2.178124 1.094563 9 C 3.959692 3.123284 2.553349 1.531635 2.525297 10 H 4.755734 4.105558 3.504548 2.174646 2.763265 11 H 4.617509 3.525414 2.827737 2.176309 2.791909 12 H 3.534495 2.806164 2.808850 2.186387 3.486402 13 H 2.948226 2.758741 2.148235 1.096390 2.141338 14 C 1.383770 2.426008 3.806787 4.528357 5.919985 15 C 2.418922 2.823257 4.332530 5.167544 6.619233 16 C 2.771176 2.425985 3.815633 4.754184 6.159928 17 C 2.396216 1.395249 2.534581 3.563805 4.881586 18 H 3.382550 2.146880 2.737649 3.728319 4.870150 19 H 3.853600 3.396133 4.669760 5.596451 6.968280 20 C 3.773723 4.318475 5.827538 6.614211 8.085166 21 C 5.013940 5.249475 6.727508 7.559272 9.031138 22 H 5.872793 6.245041 7.739823 8.540322 10.024947 23 H 5.212857 5.271469 6.690239 7.380914 8.868168 24 H 5.211904 5.273094 6.694673 7.699341 9.104442 25 O 4.180325 5.028869 6.506670 7.208388 8.660268 26 H 2.151747 3.410867 4.679057 5.276826 6.615050 27 H 1.084887 2.152516 2.724977 3.200456 4.319231 28 H 2.741072 2.131634 1.095156 2.157728 2.663831 29 H 3.408346 2.139902 1.094908 2.162921 2.787003 6 7 8 9 10 6 H 0.000000 7 H 1.766721 0.000000 8 H 1.764805 1.766763 0.000000 9 C 2.760357 3.484970 2.803093 0.000000 10 H 2.547695 3.762914 3.142460 1.092720 0.000000 11 H 3.118894 3.806226 2.624522 1.094935 1.765163 12 H 3.766130 4.338821 3.812041 1.091661 1.764947 13 H 2.494240 2.488573 3.062471 2.140798 2.483959 14 C 6.586913 6.026528 6.489771 4.961749 5.723067 15 C 7.321173 6.871128 7.020037 5.288512 6.125306 16 C 6.918488 6.539011 6.361305 4.688204 5.631229 17 C 5.698424 5.287638 5.005273 3.606071 4.639734 18 H 5.700633 5.382175 4.759161 3.565123 4.626482 19 H 7.719164 7.417446 7.054777 5.337645 6.269788 20 C 8.746143 8.331781 8.505309 6.643177 7.412582 21 C 9.708920 9.375625 9.316727 7.379416 8.174154 22 H 10.678113 10.345045 10.352670 8.366725 9.117474 23 H 9.480282 9.333252 9.111248 6.984515 7.724756 24 H 9.870025 9.414690 9.288225 7.586843 8.472400 25 O 9.271338 8.818442 9.194650 7.352373 8.041573 26 H 7.211861 6.627640 7.287524 5.782225 6.437755 27 H 4.963760 4.193745 5.069658 4.183677 4.834293 28 H 3.681066 2.448896 3.008917 3.480811 4.311043 29 H 3.788858 3.148427 2.609647 2.775407 3.782617 11 12 13 14 15 11 H 0.000000 12 H 1.767378 0.000000 13 H 3.061263 2.497362 0.000000 14 C 5.602939 4.295602 4.168073 0.000000 15 C 5.739197 4.472921 5.031318 1.400123 0.000000 16 C 4.897462 3.912553 4.914919 2.402852 1.396715 17 C 3.726418 3.054136 3.926363 2.771900 2.421095 18 H 3.359041 3.161081 4.348424 3.856245 3.398201 19 H 5.388539 4.527567 5.855653 3.392092 2.157242 20 C 7.100878 5.741242 6.403042 2.492525 1.495830 21 C 7.668116 6.429108 7.501704 3.867453 2.595222 22 H 8.698957 7.391784 8.409711 4.622192 3.489651 23 H 7.219501 5.983329 7.383378 4.202473 2.886109 24 H 7.754578 6.714584 7.762732 4.201241 2.887374 25 O 7.933621 6.469198 6.829163 2.797020 2.361757 26 H 6.519326 5.124998 4.736542 1.082532 2.137952 27 H 4.957836 3.958203 2.625215 2.136628 3.396859 28 H 3.785190 3.822887 2.500749 4.072743 4.798812 29 H 2.604817 3.123020 3.049309 4.556540 4.815887 16 17 18 19 20 16 C 0.000000 17 C 1.390168 0.000000 18 H 2.142467 1.084379 0.000000 19 H 1.082596 2.135903 2.447317 0.000000 20 C 2.540162 3.810407 4.680392 2.774184 0.000000 21 C 2.991107 4.381194 4.996649 2.628504 1.516616 22 H 4.057732 5.446694 6.083892 3.709278 2.130858 23 H 2.958415 4.281896 4.766445 2.413954 2.163633 24 H 2.960888 4.283961 4.767668 2.416465 2.163446 25 O 3.631689 4.782545 5.735665 3.980913 1.216633 26 H 3.377587 3.854339 4.938640 4.280580 2.657689 27 H 3.856001 3.382077 4.283264 4.938441 4.628825 28 H 4.467473 3.291889 3.580149 5.373372 6.260909 29 H 4.007604 2.624668 2.383853 4.670721 6.293632 21 22 23 24 25 21 C 0.000000 22 H 1.087802 0.000000 23 H 1.093077 1.779910 0.000000 24 H 1.093085 1.779864 1.762072 0.000000 25 O 2.375273 2.478945 3.096633 3.095509 0.000000 26 H 4.165945 4.706423 4.632228 4.627739 2.458015 27 H 5.967748 6.757364 6.208701 6.204255 4.823880 28 H 7.268535 8.240803 7.372589 7.188369 6.820878 29 H 6.993817 8.051003 6.892630 6.828595 7.109478 26 27 28 29 26 H 0.000000 27 H 2.473865 0.000000 28 H 4.805817 2.618340 0.000000 29 H 5.515666 3.757282 1.754693 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 0.190502 -1.251447 -0.259925 2 6 0 0.843752 -0.062179 -0.608926 3 6 0 2.327821 -0.053577 -0.883793 4 6 0 3.219768 -0.211253 0.370414 5 6 0 4.685383 -0.384049 -0.041470 6 1 0 5.324782 -0.528089 0.832878 7 1 0 4.817692 -1.247002 -0.699221 8 1 0 5.048713 0.500154 -0.574616 9 6 0 3.056917 0.960498 1.343237 10 1 0 3.673572 0.814547 2.233444 11 1 0 3.368202 1.900380 0.875683 12 1 0 2.021617 1.075833 1.669696 13 1 0 2.903721 -1.125421 0.886632 14 6 0 -1.167468 -1.271842 0.005259 15 6 0 -1.927622 -0.098541 -0.071391 16 6 0 -1.283449 1.089472 -0.424205 17 6 0 0.081255 1.103565 -0.688688 18 1 0 0.561113 2.036161 -0.964147 19 1 0 -1.841196 2.014440 -0.497457 20 6 0 -3.392650 -0.169914 0.222047 21 6 0 -4.221714 1.097083 0.135488 22 1 0 -5.253627 0.855791 0.380946 23 1 0 -3.851014 1.855289 0.830126 24 1 0 -4.178108 1.524813 -0.869489 25 8 0 -3.915181 -1.225714 0.526091 26 1 0 -1.669818 -2.192952 0.271858 27 1 0 0.757973 -2.174332 -0.203002 28 1 0 2.563360 -0.867697 -1.577405 29 1 0 2.599496 0.876899 -1.392940 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2633976 0.3333374 0.3157116 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 749.1548570238 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= 8.97D-07 NBFU= 446 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199073/Gau-1587045.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999991 0.004270 0.000013 0.000192 Ang= 0.49 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) = -542.316543607 A.U. after 10 cycles NFock= 10 Conv=0.44D-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 0.000006731 0.000029942 0.000023685 2 6 0.000019539 0.000124154 -0.000021741 3 6 -0.000000626 0.000015015 0.000004514 4 6 -0.000023699 -0.000030901 0.000033118 5 6 0.000003551 -0.000001250 0.000001441 6 1 0.000001492 0.000001116 -0.000000020 7 1 -0.000001433 -0.000001175 0.000000192 8 1 -0.000002090 0.000001247 0.000001856 9 6 0.000004430 -0.000002028 -0.000005534 10 1 0.000001581 0.000002828 -0.000001590 11 1 0.000001770 -0.000000404 0.000003105 12 1 0.000009200 -0.000008222 0.000002420 13 1 -0.000004932 -0.000002905 -0.000022346 14 6 -0.000021954 -0.000015969 -0.000010425 15 6 0.000014344 0.000009298 -0.000016028 16 6 0.000013099 -0.000017766 0.000019232 17 6 -0.000025636 -0.000092288 0.000002158 18 1 -0.000003978 0.000006754 -0.000002546 19 1 -0.000000337 0.000005730 -0.000000974 20 6 0.000000257 0.000007785 -0.000001249 21 6 -0.000000331 -0.000003654 -0.000001583 22 1 0.000000753 0.000000259 -0.000000337 23 1 -0.000000460 0.000000740 0.000001008 24 1 0.000000625 0.000000802 -0.000000408 25 8 -0.000000724 -0.000002603 0.000000559 26 1 -0.000001555 0.000004421 0.000000259 27 1 0.000013763 -0.000006291 0.000008153 28 1 -0.000015225 -0.000069768 -0.000033903 29 1 0.000011845 0.000045135 0.000016984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124154 RMS 0.000021995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059486 RMS 0.000013393 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.06D-06 DEPred=-2.20D-06 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-02 DXNew= 5.0454D-01 7.2448D-02 Trust test= 1.39D+00 RLast= 2.41D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00226 0.00267 0.00340 0.00348 0.00546 Eigenvalues --- 0.00657 0.00821 0.01708 0.01893 0.02106 Eigenvalues --- 0.02148 0.02169 0.02183 0.02191 0.02199 Eigenvalues --- 0.02230 0.03459 0.04527 0.04707 0.04871 Eigenvalues --- 0.05368 0.05424 0.05440 0.05510 0.05550 Eigenvalues --- 0.07183 0.07353 0.09666 0.13067 0.15995 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 0.16023 0.16790 0.16999 0.21985 Eigenvalues --- 0.22005 0.22959 0.24000 0.24999 0.25000 Eigenvalues --- 0.25000 0.25140 0.27962 0.29225 0.29273 Eigenvalues --- 0.30695 0.31426 0.32819 0.34093 0.34247 Eigenvalues --- 0.34248 0.34291 0.34319 0.34459 0.34460 Eigenvalues --- 0.34462 0.34499 0.34501 0.34632 0.35068 Eigenvalues --- 0.35413 0.35469 0.35682 0.35690 0.42091 Eigenvalues --- 0.42401 0.45792 0.45991 0.46749 0.48015 Eigenvalues --- 0.96890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-3.37758452D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.35830 -1.35830 Iteration 1 RMS(Cart)= 0.00946946 RMS(Int)= 0.00002250 Iteration 2 RMS(Cart)= 0.00003603 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64757 -0.00002 -0.00002 -0.00006 -0.00008 2.64749 R2 2.61495 0.00001 -0.00000 0.00005 0.00005 2.61499 R3 2.05014 0.00001 -0.00000 0.00004 0.00003 2.05017 R4 2.85223 -0.00001 0.00001 -0.00007 -0.00005 2.85217 R5 2.63664 0.00002 -0.00001 0.00006 0.00005 2.63669 R6 2.92356 0.00003 -0.00005 0.00020 0.00015 2.92371 R7 2.06955 -0.00005 -0.00001 -0.00021 -0.00022 2.06933 R8 2.06908 0.00002 0.00004 0.00009 0.00013 2.06921 R9 2.89538 0.00000 -0.00002 0.00003 0.00001 2.89539 R10 2.89437 -0.00000 -0.00001 -0.00002 -0.00003 2.89434 R11 2.07188 0.00002 0.00001 0.00009 0.00011 2.07198 R12 2.06496 -0.00000 -0.00001 0.00000 -0.00000 2.06496 R13 2.06563 -0.00000 0.00002 -0.00002 0.00000 2.06563 R14 2.06842 0.00000 0.00001 0.00001 0.00001 2.06844 R15 2.06494 -0.00000 0.00001 -0.00001 -0.00000 2.06494 R16 2.06913 0.00000 -0.00001 0.00002 0.00001 2.06914 R17 2.06294 -0.00001 0.00002 -0.00005 -0.00003 2.06291 R18 2.64585 -0.00001 0.00002 -0.00005 -0.00004 2.64581 R19 2.04569 -0.00000 -0.00000 0.00000 -0.00000 2.04569 R20 2.63941 0.00002 0.00002 0.00005 0.00006 2.63947 R21 2.82671 0.00000 -0.00001 0.00001 -0.00000 2.82671 R22 2.62704 -0.00001 0.00000 -0.00004 -0.00004 2.62700 R23 2.04581 -0.00000 -0.00000 0.00000 -0.00000 2.04581 R24 2.04918 -0.00000 -0.00002 -0.00000 -0.00002 2.04916 R25 2.86599 -0.00000 0.00001 -0.00001 0.00000 2.86599 R26 2.29910 -0.00000 -0.00001 0.00000 -0.00000 2.29910 R27 2.05565 -0.00000 0.00000 -0.00000 -0.00000 2.05565 R28 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R29 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 A1 2.11510 0.00001 0.00001 0.00004 0.00004 2.11514 A2 2.08435 -0.00002 0.00001 -0.00017 -0.00016 2.08420 A3 2.08372 0.00001 -0.00002 0.00013 0.00011 2.08383 A4 2.10442 -0.00004 0.00000 -0.00028 -0.00028 2.10414 A5 2.05856 0.00001 0.00002 0.00002 0.00004 2.05860 A6 2.12020 0.00004 -0.00001 0.00025 0.00024 2.12044 A7 2.00277 0.00000 -0.00004 -0.00001 -0.00005 2.00272 A8 1.89925 -0.00002 0.00068 -0.00097 -0.00029 1.89896 A9 1.91081 0.00002 -0.00068 0.00096 0.00027 1.91108 A10 1.88987 -0.00001 0.00122 -0.00117 0.00005 1.88992 A11 1.89710 0.00000 -0.00112 0.00099 -0.00014 1.89696 A12 1.85862 0.00001 -0.00002 0.00018 0.00016 1.85878 A13 1.92309 -0.00002 -0.00007 -0.00011 -0.00017 1.92292 A14 1.95589 0.00004 -0.00002 0.00040 0.00038 1.95627 A15 1.87600 -0.00001 0.00001 -0.00012 -0.00011 1.87589 A16 1.93770 -0.00002 0.00001 -0.00012 -0.00012 1.93759 A17 1.88418 0.00001 0.00001 0.00000 0.00001 1.88418 A18 1.88408 -0.00001 0.00007 -0.00006 0.00000 1.88408 A19 1.93852 0.00000 0.00004 0.00002 0.00006 1.93857 A20 1.94613 -0.00000 -0.00001 -0.00002 -0.00003 1.94610 A21 1.93623 -0.00000 -0.00005 0.00000 -0.00005 1.93619 A22 1.88241 -0.00000 0.00004 -0.00003 0.00001 1.88241 A23 1.87758 0.00000 0.00001 0.00002 0.00002 1.87760 A24 1.88017 0.00000 -0.00002 0.00001 -0.00001 1.88016 A25 1.93398 -0.00001 -0.00005 -0.00009 -0.00014 1.93384 A26 1.93398 -0.00000 -0.00003 0.00003 0.00001 1.93398 A27 1.95153 0.00001 0.00006 0.00009 0.00015 1.95168 A28 1.87768 0.00000 0.00004 -0.00005 -0.00001 1.87768 A29 1.88145 -0.00000 -0.00004 -0.00004 -0.00008 1.88137 A30 1.88244 -0.00000 0.00001 0.00006 0.00008 1.88252 A31 2.10593 -0.00001 -0.00003 -0.00004 -0.00007 2.10586 A32 2.11196 0.00001 0.00004 0.00002 0.00006 2.11203 A33 2.06528 0.00000 -0.00002 0.00002 0.00001 2.06529 A34 2.06714 0.00000 0.00001 0.00002 0.00003 2.06717 A35 2.07261 -0.00000 0.00001 -0.00002 -0.00001 2.07260 A36 2.14343 -0.00000 -0.00003 0.00000 -0.00002 2.14341 A37 2.10533 0.00000 -0.00000 0.00003 0.00002 2.10535 A38 2.10158 -0.00000 -0.00002 -0.00001 -0.00003 2.10155 A39 2.07627 -0.00000 0.00003 -0.00002 0.00001 2.07628 A40 2.11430 -0.00001 -0.00002 -0.00005 -0.00007 2.11423 A41 2.08432 0.00001 -0.00002 0.00008 0.00006 2.08438 A42 2.08456 0.00000 0.00004 -0.00003 0.00001 2.08457 A43 2.07641 0.00000 0.00002 -0.00001 0.00001 2.07641 A44 2.10723 0.00000 -0.00000 0.00001 0.00001 2.10724 A45 2.09955 -0.00000 -0.00002 0.00000 -0.00002 2.09953 A46 1.89693 -0.00000 0.00001 -0.00001 -0.00000 1.89693 A47 1.93673 0.00000 0.00004 -0.00000 0.00004 1.93676 A48 1.93646 -0.00000 -0.00003 -0.00000 -0.00003 1.93643 A49 1.90941 0.00000 -0.00000 0.00001 0.00001 1.90941 A50 1.90932 0.00000 0.00001 -0.00000 0.00000 1.90933 A51 1.87477 -0.00000 -0.00003 0.00001 -0.00002 1.87475 D1 3.13240 -0.00001 0.00232 -0.00289 -0.00057 3.13183 D2 -0.00600 0.00001 -0.00202 0.00219 0.00016 -0.00583 D3 -0.01648 -0.00001 0.00258 -0.00286 -0.00028 -0.01675 D4 3.12831 0.00001 -0.00176 0.00222 0.00045 3.12877 D5 0.00214 -0.00000 0.00075 -0.00067 0.00008 0.00222 D6 3.13846 -0.00000 0.00052 -0.00065 -0.00013 3.13832 D7 -3.13217 -0.00000 0.00049 -0.00070 -0.00021 -3.13238 D8 0.00414 -0.00001 0.00026 -0.00068 -0.00042 0.00372 D9 -1.26873 -0.00001 -0.01643 0.00262 -0.01381 -1.28254 D10 0.85130 -0.00004 -0.01437 0.00038 -0.01399 0.83731 D11 2.87620 -0.00003 -0.01440 0.00059 -0.01381 2.86240 D12 1.86955 -0.00004 -0.01193 -0.00264 -0.01457 1.85498 D13 -2.29361 -0.00006 -0.00987 -0.00488 -0.01475 -2.30836 D14 -0.26870 -0.00005 -0.00989 -0.00467 -0.01457 -0.28327 D15 0.00535 -0.00001 0.00210 -0.00229 -0.00019 0.00516 D16 -3.13357 -0.00001 0.00180 -0.00177 0.00003 -3.13354 D17 -3.13301 0.00001 -0.00229 0.00284 0.00055 -3.13246 D18 0.01125 0.00002 -0.00259 0.00336 0.00077 0.01202 D19 3.00481 -0.00002 0.00155 -0.00339 -0.00184 3.00297 D20 -1.11148 -0.00002 0.00150 -0.00334 -0.00184 -1.11332 D21 0.95581 -0.00002 0.00158 -0.00326 -0.00168 0.95412 D22 0.87966 0.00001 -0.00021 -0.00126 -0.00147 0.87820 D23 3.04656 0.00000 -0.00026 -0.00121 -0.00147 3.04509 D24 -1.16934 0.00001 -0.00018 -0.00113 -0.00132 -1.17065 D25 -1.13275 0.00001 -0.00024 -0.00138 -0.00162 -1.13436 D26 1.03415 -0.00000 -0.00029 -0.00133 -0.00162 1.03253 D27 3.10144 0.00001 -0.00021 -0.00125 -0.00147 3.09997 D28 -3.11060 0.00001 0.00002 0.00018 0.00020 -3.11040 D29 -1.01051 0.00001 0.00009 0.00014 0.00023 -1.01028 D30 1.08521 0.00001 0.00003 0.00014 0.00016 1.08537 D31 0.99523 -0.00001 0.00008 -0.00017 -0.00008 0.99514 D32 3.09532 -0.00001 0.00015 -0.00021 -0.00005 3.09527 D33 -1.09215 -0.00001 0.00009 -0.00021 -0.00012 -1.09227 D34 -1.06667 -0.00000 -0.00000 -0.00002 -0.00003 -1.06670 D35 1.03342 -0.00000 0.00006 -0.00006 0.00000 1.03342 D36 3.12913 -0.00000 -0.00000 -0.00006 -0.00006 3.12907 D37 3.11344 0.00001 -0.00005 0.00055 0.00050 3.11394 D38 -1.08668 0.00000 -0.00004 0.00045 0.00041 -1.08628 D39 1.01401 0.00001 -0.00000 0.00061 0.00061 1.01461 D40 -1.01102 -0.00000 -0.00014 0.00061 0.00047 -1.01055 D41 1.07204 -0.00001 -0.00013 0.00051 0.00037 1.07242 D42 -3.11045 0.00000 -0.00009 0.00067 0.00057 -3.10988 D43 1.05094 -0.00000 -0.00009 0.00050 0.00041 1.05135 D44 3.13400 -0.00000 -0.00008 0.00040 0.00032 3.13432 D45 -1.04849 0.00000 -0.00004 0.00056 0.00052 -1.04798 D46 0.00247 -0.00001 0.00049 -0.00079 -0.00030 0.00217 D47 3.14010 -0.00000 0.00004 -0.00014 -0.00010 3.13999 D48 -3.13398 -0.00000 0.00071 -0.00081 -0.00009 -3.13408 D49 0.00364 0.00000 0.00026 -0.00016 0.00010 0.00375 D50 -0.00311 0.00000 -0.00041 0.00068 0.00028 -0.00283 D51 3.13669 0.00000 -0.00074 0.00066 -0.00008 3.13661 D52 -3.14056 0.00000 0.00006 0.00001 0.00007 -3.14049 D53 -0.00077 -0.00000 -0.00027 -0.00001 -0.00028 -0.00105 D54 -3.13769 -0.00000 0.00023 -0.00050 -0.00027 -3.13796 D55 0.00417 0.00000 0.00017 0.00009 0.00026 0.00443 D56 -0.00025 0.00000 -0.00024 0.00018 -0.00006 -0.00031 D57 -3.14157 0.00000 -0.00030 0.00076 0.00046 -3.14110 D58 -0.00086 0.00000 -0.00092 0.00088 -0.00003 -0.00089 D59 3.13807 -0.00000 -0.00061 0.00036 -0.00025 3.13782 D60 -3.14068 0.00001 -0.00059 0.00090 0.00032 -3.14036 D61 -0.00175 0.00000 -0.00028 0.00038 0.00010 -0.00165 D62 -3.13985 0.00000 -0.00001 0.00039 0.00038 -3.13947 D63 -1.03953 0.00000 0.00001 0.00039 0.00041 -1.03912 D64 1.04329 0.00000 -0.00001 0.00040 0.00039 1.04368 D65 0.00147 -0.00000 0.00004 -0.00019 -0.00015 0.00132 D66 2.10179 -0.00000 0.00007 -0.00019 -0.00012 2.10167 D67 -2.09858 -0.00000 0.00004 -0.00018 -0.00013 -2.09871 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.034244 0.001800 NO RMS Displacement 0.009470 0.001200 NO Predicted change in Energy=-1.688947D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001059 0.016652 -0.006568 2 6 0 0.003582 0.000323 1.394324 3 6 0 1.304611 0.000347 2.159390 4 6 0 2.074630 -1.341212 2.127698 5 6 0 3.459010 -1.171009 2.761791 6 1 0 4.028113 -2.102850 2.718754 7 1 0 4.041085 -0.398970 2.251913 8 1 0 3.374331 -0.883697 3.814580 9 6 0 1.293807 -2.469598 2.808081 10 1 0 1.843449 -3.412177 2.749183 11 1 0 1.132070 -2.246678 3.867818 12 1 0 0.317085 -2.623496 2.345460 13 1 0 2.216150 -1.614955 1.075448 14 6 0 -1.183857 0.005283 -0.721223 15 6 0 -2.416976 -0.020309 -0.058610 16 6 0 -2.421503 -0.031380 1.338087 17 6 0 -1.227703 -0.020646 2.050293 18 1 0 -1.253798 -0.025982 3.134335 19 1 0 -3.356869 -0.046473 1.882950 20 6 0 -3.671472 -0.029678 -0.873261 21 6 0 -5.010001 -0.052564 -0.160562 22 1 0 -5.801874 -0.058776 -0.906358 23 1 0 -5.100799 -0.938780 0.472839 24 1 0 -5.124833 0.823086 0.483555 25 8 0 -3.623537 -0.020000 -2.088909 26 1 0 -1.182492 0.020990 -1.803638 27 1 0 0.944872 0.045212 -0.540815 28 1 0 1.955287 0.779716 1.749124 29 1 0 1.114771 0.271341 3.203180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400990 0.000000 3 C 2.528020 1.509305 0.000000 4 C 3.270869 2.574256 1.547163 0.000000 5 C 4.586042 3.896405 2.525153 1.532172 0.000000 6 H 5.304417 4.730148 3.486228 2.178425 1.092730 7 H 4.647073 4.146844 2.767002 2.184077 1.093083 8 H 5.175979 4.242767 2.793730 2.178098 1.094569 9 C 3.971761 3.124723 2.553731 1.531620 2.525190 10 H 4.769218 4.106813 3.504785 2.174531 2.762795 11 H 4.627388 3.527133 2.828006 2.176305 2.791954 12 H 3.549970 2.808446 2.809694 2.186467 3.486366 13 H 2.956270 2.757946 2.148263 1.096446 2.141388 14 C 1.383794 2.426020 3.806629 4.532895 5.922100 15 C 2.418877 2.823216 4.332454 5.167132 6.618609 16 C 2.771139 2.425944 3.815687 4.749142 6.156795 17 C 2.396231 1.395277 2.534750 3.557427 4.877996 18 H 3.382567 2.146936 2.738004 3.717739 4.864200 19 H 3.853562 3.396112 4.669904 5.589045 6.963702 20 C 3.773697 4.318434 5.827459 6.613892 8.084555 21 C 5.013904 5.249427 6.727504 7.555710 9.028578 22 H 5.872762 6.244994 7.739795 8.537532 10.022792 23 H 5.212642 5.271220 6.689969 7.374774 8.863609 24 H 5.212036 5.273242 6.695004 7.695431 9.102150 25 O 4.180333 5.028849 6.506543 7.210720 8.661212 26 H 2.151806 3.410889 4.678856 5.283923 6.618727 27 H 1.084905 2.152395 2.724432 3.212396 4.325193 28 H 2.735640 2.131311 1.095040 2.157752 2.663082 29 H 3.407008 2.140128 1.094977 2.162941 2.787589 6 7 8 9 10 6 H 0.000000 7 H 1.766725 0.000000 8 H 1.764823 1.766762 0.000000 9 C 2.760238 3.484876 2.802981 0.000000 10 H 2.547159 3.762486 3.141955 1.092717 0.000000 11 H 3.118989 3.806250 2.624554 1.094940 1.765160 12 H 3.765920 4.338830 3.812082 1.091645 1.764879 13 H 2.494335 2.488589 3.062509 2.140829 2.484010 14 C 6.591077 6.025194 6.491599 4.971905 5.734748 15 C 7.320512 6.869385 7.020418 5.290259 6.126965 16 C 6.913376 6.537219 6.360121 4.680738 5.622348 17 C 5.692628 5.286199 5.003626 3.595778 4.628488 18 H 5.690753 5.380852 4.755837 3.545136 4.605171 19 H 7.711369 7.415531 7.052742 5.325052 6.254728 20 C 8.745526 8.329863 8.505794 6.645260 7.414699 21 C 9.704723 9.373483 9.316091 7.375154 8.168439 22 H 10.674658 10.342835 10.352317 8.364078 9.113684 23 H 9.472921 9.329016 9.110329 6.977660 7.715051 24 H 9.865781 9.414593 9.286798 7.579190 8.463302 25 O 9.273599 8.816619 9.196048 7.359437 8.049965 26 H 7.218942 6.626432 7.290230 5.796812 6.455318 27 H 4.974469 4.193228 5.072928 4.202515 4.856446 28 H 3.680486 2.447989 3.007779 3.480946 4.310985 29 H 3.789328 3.149212 2.610274 2.775050 3.782246 11 12 13 14 15 11 H 0.000000 12 H 1.767419 0.000000 13 H 3.061312 2.497306 0.000000 14 C 5.611964 4.309042 4.172918 0.000000 15 C 5.741889 4.475626 5.029398 1.400105 0.000000 16 C 4.892337 3.903041 4.907598 2.402888 1.396749 17 C 3.718487 3.041105 3.918197 2.771984 2.421124 18 H 3.340937 3.136412 4.336404 3.856319 3.398222 19 H 5.378771 4.511418 5.845574 3.392105 2.157253 20 C 7.104009 5.744271 6.401146 2.492502 1.495829 21 C 7.665966 6.423993 7.495736 3.867437 2.595229 22 H 8.698233 7.388759 8.404639 4.622170 3.489654 23 H 7.217004 5.974818 7.372795 4.202317 2.885989 24 H 7.747615 6.705229 7.757862 4.201379 2.887516 25 O 7.940812 6.478450 6.830738 2.797006 2.361759 26 H 6.531839 5.143641 4.745126 1.082530 2.137938 27 H 4.972308 3.980792 2.642841 2.136733 3.396886 28 H 3.784918 3.823764 2.501267 4.068978 4.798398 29 H 2.604316 3.122830 3.049326 4.555811 4.816386 16 17 18 19 20 16 C 0.000000 17 C 1.390147 0.000000 18 H 2.142445 1.084369 0.000000 19 H 1.082595 2.135888 2.447303 0.000000 20 C 2.540175 3.810415 4.680384 2.774159 0.000000 21 C 2.991108 4.381174 4.996611 2.628465 1.516616 22 H 4.057733 5.446676 6.083853 3.709238 2.130857 23 H 2.958151 4.281613 4.766150 2.413694 2.163660 24 H 2.961137 4.284177 4.767857 2.416638 2.163427 25 O 3.631711 4.782574 5.735676 3.980889 1.216631 26 H 3.377622 3.854421 4.938711 4.280584 2.657667 27 H 3.855985 3.382050 4.283217 4.938422 4.628905 28 H 4.470247 3.295862 3.586946 5.377684 6.260386 29 H 4.009419 2.627088 2.388150 4.673283 6.294133 21 22 23 24 25 21 C 0.000000 22 H 1.087802 0.000000 23 H 1.093078 1.779915 0.000000 24 H 1.093085 1.779866 1.762063 0.000000 25 O 2.375261 2.478927 3.096613 3.095521 0.000000 26 H 4.165926 4.706396 4.632131 4.627814 2.458000 27 H 5.967803 6.757441 6.208532 6.204494 4.824024 28 H 7.270132 8.241856 7.373634 7.192471 6.818601 29 H 6.995178 8.052158 6.895830 6.828868 7.109335 26 27 28 29 26 H 0.000000 27 H 2.474062 0.000000 28 H 4.800358 2.608496 0.000000 29 H 5.514374 3.754663 1.754762 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 0.187281 -1.259324 -0.251953 2 6 0 0.843702 -0.073987 -0.608128 3 6 0 2.327913 -0.071308 -0.882189 4 6 0 3.219026 -0.204188 0.375576 5 6 0 4.684459 -0.388213 -0.032093 6 1 0 5.323355 -0.515210 0.845255 7 1 0 4.815352 -1.264896 -0.671722 8 1 0 5.049538 0.484049 -0.583417 9 6 0 3.058215 0.987795 1.323826 10 1 0 3.674762 0.859226 2.216782 11 1 0 3.371107 1.917227 0.836848 12 1 0 2.023215 1.111675 1.648046 13 1 0 2.901094 -1.106890 0.910593 14 6 0 -1.170765 -1.274533 0.013315 15 6 0 -1.927748 -0.099700 -0.070583 16 6 0 -1.280325 1.084504 -0.430321 17 6 0 0.084401 1.093380 -0.694812 18 1 0 0.566731 2.022998 -0.975924 19 1 0 -1.835647 2.010456 -0.509329 20 6 0 -3.392994 -0.165363 0.223094 21 6 0 -4.218601 1.103358 0.129053 22 1 0 -5.251117 0.866382 0.376168 23 1 0 -3.845684 1.864760 0.818995 24 1 0 -4.174032 1.524863 -0.878510 25 8 0 -3.918340 -1.217832 0.533758 26 1 0 -1.675628 -2.192669 0.285362 27 1 0 0.752478 -2.183246 -0.189187 28 1 0 2.563326 -0.899287 -1.559053 29 1 0 2.600488 0.848710 -1.409678 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2622032 0.3334752 0.3155935 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 749.1475519345 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= 9.00D-07 NBFU= 446 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199073/Gau-1587045.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999982 0.005969 0.000025 0.000257 Ang= 0.68 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) = -542.316545482 A.U. after 10 cycles NFock= 10 Conv=0.74D-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 0.000011680 -0.000015711 0.000011651 2 6 0.000036570 0.000091072 -0.000004768 3 6 -0.000066376 0.000019167 0.000056479 4 6 0.000008043 -0.000032623 -0.000027430 5 6 0.000006240 0.000008699 0.000016004 6 1 -0.000001260 -0.000000882 -0.000000058 7 1 -0.000001784 -0.000005914 0.000001541 8 1 0.000002688 0.000000322 0.000001092 9 6 0.000008373 -0.000003076 -0.000011476 10 1 0.000000547 0.000000015 -0.000000369 11 1 0.000003207 -0.000004855 0.000002976 12 1 0.000006586 -0.000003672 -0.000001291 13 1 -0.000020012 0.000012513 -0.000008988 14 6 -0.000032470 -0.000000595 -0.000003021 15 6 0.000020097 0.000005761 -0.000015033 16 6 0.000017343 0.000003636 0.000021054 17 6 -0.000037348 -0.000060276 -0.000003551 18 1 -0.000006650 0.000016963 0.000001402 19 1 -0.000000903 0.000000016 -0.000000192 20 6 -0.000002722 -0.000058111 -0.000002110 21 6 -0.000000369 0.000018110 0.000002566 22 1 0.000000482 0.000001354 -0.000000416 23 1 0.000003988 0.000000902 -0.000003210 24 1 -0.000003066 0.000001545 0.000001425 25 8 0.000000300 0.000022440 -0.000002046 26 1 0.000001523 -0.000000514 0.000000277 27 1 0.000012263 0.000007626 0.000009686 28 1 0.000021514 -0.000050646 -0.000028016 29 1 0.000011518 0.000026733 -0.000014178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091072 RMS 0.000021088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047534 RMS 0.000013345 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.87D-06 DEPred=-1.69D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.53D-02 DXNew= 5.0454D-01 1.0598D-01 Trust test= 1.11D+00 RLast= 3.53D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00193 0.00235 0.00341 0.00348 0.00546 Eigenvalues --- 0.00697 0.00821 0.01708 0.01925 0.02116 Eigenvalues --- 0.02149 0.02171 0.02186 0.02195 0.02199 Eigenvalues --- 0.02231 0.03460 0.04705 0.04751 0.04879 Eigenvalues --- 0.05386 0.05426 0.05444 0.05510 0.05552 Eigenvalues --- 0.07183 0.07353 0.09695 0.13264 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16034 0.16841 0.16999 0.22002 Eigenvalues --- 0.22057 0.22959 0.23998 0.24998 0.25000 Eigenvalues --- 0.25000 0.25187 0.27977 0.29233 0.29273 Eigenvalues --- 0.30695 0.31443 0.32819 0.34093 0.34247 Eigenvalues --- 0.34257 0.34291 0.34310 0.34459 0.34460 Eigenvalues --- 0.34464 0.34499 0.34501 0.34631 0.35068 Eigenvalues --- 0.35413 0.35470 0.35682 0.35690 0.42094 Eigenvalues --- 0.42404 0.45792 0.45991 0.46767 0.48015 Eigenvalues --- 0.96890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-7.00746116D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10811 0.27916 -0.38727 Iteration 1 RMS(Cart)= 0.00305740 RMS(Int)= 0.00000248 Iteration 2 RMS(Cart)= 0.00000384 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64749 -0.00002 -0.00001 -0.00003 -0.00004 2.64744 R2 2.61499 0.00001 0.00000 0.00003 0.00003 2.61502 R3 2.05017 0.00001 0.00000 0.00002 0.00002 2.05019 R4 2.85217 -0.00002 -0.00000 -0.00007 -0.00007 2.85210 R5 2.63669 0.00003 0.00000 0.00006 0.00006 2.63675 R6 2.92371 0.00003 0.00000 0.00011 0.00011 2.92382 R7 2.06933 -0.00001 -0.00003 -0.00004 -0.00007 2.06926 R8 2.06921 -0.00001 0.00002 -0.00002 0.00000 2.06921 R9 2.89539 0.00001 -0.00000 0.00004 0.00004 2.89543 R10 2.89434 -0.00001 -0.00001 -0.00002 -0.00002 2.89432 R11 2.07198 0.00000 0.00002 0.00001 0.00003 2.07201 R12 2.06496 -0.00000 -0.00000 0.00000 -0.00000 2.06496 R13 2.06563 -0.00001 0.00001 -0.00002 -0.00001 2.06562 R14 2.06844 0.00000 0.00000 0.00000 0.00001 2.06844 R15 2.06494 0.00000 0.00000 -0.00000 0.00000 2.06494 R16 2.06914 0.00000 -0.00000 0.00001 0.00000 2.06914 R17 2.06291 -0.00001 0.00000 -0.00002 -0.00001 2.06290 R18 2.64581 -0.00002 0.00000 -0.00004 -0.00004 2.64578 R19 2.04569 -0.00000 -0.00000 -0.00000 -0.00000 2.04568 R20 2.63947 0.00002 0.00001 0.00003 0.00004 2.63951 R21 2.82671 0.00000 -0.00000 0.00001 0.00001 2.82671 R22 2.62700 -0.00002 -0.00000 -0.00003 -0.00004 2.62696 R23 2.04581 0.00000 -0.00000 0.00000 0.00000 2.04581 R24 2.04916 0.00000 -0.00001 0.00000 -0.00000 2.04916 R25 2.86599 -0.00000 0.00000 -0.00000 -0.00000 2.86599 R26 2.29910 0.00000 -0.00000 0.00000 0.00000 2.29910 R27 2.05565 -0.00000 -0.00000 -0.00000 -0.00000 2.05565 R28 2.06562 -0.00000 0.00000 -0.00001 -0.00001 2.06561 R29 2.06563 0.00000 0.00000 0.00001 0.00001 2.06564 A1 2.11514 0.00000 0.00001 0.00002 0.00002 2.11516 A2 2.08420 -0.00002 -0.00001 -0.00010 -0.00011 2.08409 A3 2.08383 0.00001 0.00001 0.00008 0.00009 2.08392 A4 2.10414 -0.00005 -0.00003 -0.00018 -0.00021 2.10393 A5 2.05860 0.00000 0.00001 0.00001 0.00002 2.05862 A6 2.12044 0.00005 0.00002 0.00017 0.00019 2.12063 A7 2.00272 -0.00004 -0.00002 -0.00018 -0.00019 2.00253 A8 1.89896 0.00002 0.00016 -0.00023 -0.00006 1.89889 A9 1.91108 0.00001 -0.00017 0.00043 0.00027 1.91135 A10 1.88992 -0.00004 0.00035 -0.00069 -0.00034 1.88958 A11 1.89696 0.00004 -0.00033 0.00055 0.00021 1.89718 A12 1.85878 0.00000 0.00001 0.00012 0.00013 1.85891 A13 1.92292 -0.00001 -0.00004 -0.00002 -0.00006 1.92286 A14 1.95627 0.00004 0.00004 0.00023 0.00027 1.95654 A15 1.87589 -0.00002 -0.00001 -0.00022 -0.00023 1.87566 A16 1.93759 -0.00002 -0.00001 -0.00005 -0.00006 1.93753 A17 1.88418 0.00002 0.00000 0.00012 0.00012 1.88430 A18 1.88408 -0.00001 0.00002 -0.00007 -0.00005 1.88403 A19 1.93857 -0.00000 0.00002 -0.00002 -0.00001 1.93856 A20 1.94610 0.00000 -0.00001 0.00000 -0.00000 1.94610 A21 1.93619 0.00000 -0.00002 0.00004 0.00002 1.93620 A22 1.88241 0.00000 0.00001 -0.00002 -0.00000 1.88241 A23 1.87760 -0.00000 0.00000 -0.00000 -0.00000 1.87760 A24 1.88016 -0.00000 -0.00001 0.00001 0.00000 1.88016 A25 1.93384 -0.00000 -0.00003 -0.00004 -0.00006 1.93378 A26 1.93398 0.00000 -0.00001 0.00004 0.00003 1.93402 A27 1.95168 0.00000 0.00003 0.00002 0.00005 1.95173 A28 1.87768 -0.00000 0.00001 -0.00004 -0.00003 1.87765 A29 1.88137 -0.00000 -0.00002 -0.00003 -0.00005 1.88132 A30 1.88252 0.00000 0.00001 0.00004 0.00006 1.88257 A31 2.10586 -0.00000 -0.00002 -0.00002 -0.00004 2.10582 A32 2.11203 0.00000 0.00002 0.00000 0.00002 2.11205 A33 2.06529 0.00000 -0.00000 0.00002 0.00002 2.06531 A34 2.06717 0.00000 0.00001 0.00001 0.00002 2.06719 A35 2.07260 -0.00000 0.00000 -0.00001 -0.00001 2.07259 A36 2.14341 -0.00000 -0.00001 0.00000 -0.00001 2.14340 A37 2.10535 0.00000 0.00000 0.00002 0.00002 2.10537 A38 2.10155 -0.00000 -0.00001 -0.00001 -0.00002 2.10153 A39 2.07628 -0.00000 0.00001 -0.00001 0.00000 2.07628 A40 2.11423 -0.00001 -0.00001 -0.00003 -0.00004 2.11419 A41 2.08438 0.00001 0.00000 0.00005 0.00006 2.08444 A42 2.08457 -0.00000 0.00001 -0.00003 -0.00001 2.08455 A43 2.07641 -0.00000 0.00001 -0.00001 -0.00000 2.07641 A44 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A45 2.09953 0.00000 -0.00001 0.00001 -0.00000 2.09953 A46 1.89693 -0.00000 0.00000 -0.00001 -0.00000 1.89693 A47 1.93676 -0.00001 0.00002 -0.00004 -0.00003 1.93674 A48 1.93643 0.00001 -0.00001 0.00003 0.00002 1.93645 A49 1.90941 0.00000 -0.00000 0.00001 0.00001 1.90942 A50 1.90933 -0.00000 0.00000 -0.00001 -0.00000 1.90932 A51 1.87475 0.00000 -0.00001 0.00001 0.00000 1.87475 D1 3.13183 -0.00002 0.00060 -0.00133 -0.00073 3.13110 D2 -0.00583 0.00000 -0.00056 0.00051 -0.00005 -0.00588 D3 -0.01675 -0.00002 0.00071 -0.00133 -0.00063 -0.01738 D4 3.12877 0.00000 -0.00045 0.00051 0.00006 3.12883 D5 0.00222 -0.00000 0.00022 -0.00020 0.00003 0.00225 D6 3.13832 0.00000 0.00013 -0.00009 0.00004 3.13836 D7 -3.13238 -0.00000 0.00012 -0.00020 -0.00008 -3.13246 D8 0.00372 -0.00000 0.00003 -0.00009 -0.00007 0.00365 D9 -1.28254 0.00004 -0.00618 0.00162 -0.00455 -1.28710 D10 0.83731 -0.00002 -0.00561 0.00043 -0.00518 0.83213 D11 2.86240 0.00000 -0.00560 0.00069 -0.00490 2.85749 D12 1.85498 0.00001 -0.00497 -0.00029 -0.00526 1.84972 D13 -2.30836 -0.00005 -0.00441 -0.00148 -0.00589 -2.31424 D14 -0.28327 -0.00002 -0.00439 -0.00122 -0.00561 -0.28888 D15 0.00516 -0.00000 0.00058 -0.00060 -0.00002 0.00514 D16 -3.13354 0.00000 0.00052 -0.00028 0.00024 -3.13331 D17 -3.13246 0.00002 -0.00059 0.00126 0.00067 -3.13179 D18 0.01202 0.00002 -0.00066 0.00158 0.00093 0.01295 D19 3.00297 -0.00001 0.00024 -0.00011 0.00013 3.00311 D20 -1.11332 -0.00002 0.00023 -0.00002 0.00021 -1.11312 D21 0.95412 -0.00002 0.00027 -0.00011 0.00015 0.95428 D22 0.87820 0.00001 -0.00022 0.00082 0.00060 0.87880 D23 3.04509 0.00001 -0.00023 0.00091 0.00067 3.04576 D24 -1.17065 0.00001 -0.00019 0.00081 0.00062 -1.17003 D25 -1.13436 0.00001 -0.00024 0.00075 0.00051 -1.13385 D26 1.03253 0.00001 -0.00026 0.00084 0.00058 1.03311 D27 3.09997 0.00001 -0.00022 0.00075 0.00053 3.10050 D28 -3.11040 0.00001 0.00003 -0.00005 -0.00002 -3.11043 D29 -1.01028 0.00001 0.00005 -0.00009 -0.00004 -1.01032 D30 1.08537 0.00001 0.00003 -0.00005 -0.00003 1.08534 D31 0.99514 -0.00001 0.00002 -0.00030 -0.00029 0.99486 D32 3.09527 -0.00001 0.00004 -0.00034 -0.00030 3.09497 D33 -1.09227 -0.00001 0.00001 -0.00030 -0.00029 -1.09256 D34 -1.06670 -0.00000 -0.00000 -0.00026 -0.00026 -1.06696 D35 1.03342 -0.00001 0.00002 -0.00029 -0.00027 1.03315 D36 3.12907 -0.00000 -0.00001 -0.00026 -0.00027 3.12881 D37 3.11394 -0.00000 0.00004 -0.00005 -0.00001 3.11393 D38 -1.08628 -0.00000 0.00003 -0.00009 -0.00006 -1.08634 D39 1.01461 0.00000 0.00007 -0.00000 0.00006 1.01468 D40 -1.01055 -0.00000 0.00001 0.00006 0.00007 -1.01048 D41 1.07242 -0.00001 0.00000 0.00001 0.00002 1.07243 D42 -3.10988 -0.00000 0.00004 0.00011 0.00014 -3.10974 D43 1.05135 0.00000 0.00002 0.00013 0.00015 1.05150 D44 3.13432 0.00000 0.00001 0.00008 0.00010 3.13442 D45 -1.04798 0.00001 0.00004 0.00018 0.00022 -1.04776 D46 0.00217 0.00000 0.00011 -0.00004 0.00006 0.00223 D47 3.13999 -0.00000 -0.00000 -0.00005 -0.00005 3.13994 D48 -3.13408 -0.00000 0.00019 -0.00014 0.00005 -3.13402 D49 0.00375 -0.00000 0.00009 -0.00015 -0.00006 0.00368 D50 -0.00283 -0.00000 -0.00009 -0.00005 -0.00013 -0.00296 D51 3.13661 -0.00000 -0.00022 0.00008 -0.00014 3.13647 D52 -3.14049 -0.00000 0.00003 -0.00004 -0.00001 -3.14050 D53 -0.00105 0.00000 -0.00011 0.00008 -0.00002 -0.00107 D54 -3.13796 0.00001 0.00004 0.00118 0.00121 -3.13675 D55 0.00443 -0.00001 0.00008 -0.00114 -0.00107 0.00337 D56 -0.00031 0.00001 -0.00008 0.00117 0.00109 0.00078 D57 -3.14110 -0.00001 -0.00004 -0.00115 -0.00119 3.14089 D58 -0.00089 0.00000 -0.00027 0.00038 0.00011 -0.00078 D59 3.13782 -0.00000 -0.00020 0.00006 -0.00014 3.13767 D60 -3.14036 0.00000 -0.00013 0.00026 0.00012 -3.14024 D61 -0.00165 -0.00000 -0.00007 -0.00006 -0.00013 -0.00179 D62 -3.13947 -0.00001 0.00004 -0.00115 -0.00112 -3.14059 D63 -1.03912 -0.00001 0.00005 -0.00117 -0.00113 -1.04025 D64 1.04368 -0.00001 0.00004 -0.00116 -0.00113 1.04255 D65 0.00132 0.00001 -0.00000 0.00116 0.00115 0.00247 D66 2.10167 0.00001 0.00001 0.00114 0.00114 2.10281 D67 -2.09871 0.00001 -0.00000 0.00115 0.00114 -2.09757 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.011688 0.001800 NO RMS Displacement 0.003057 0.001200 NO Predicted change in Energy=-3.284980D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001443 0.020426 -0.007460 2 6 0 0.004398 0.001409 1.393374 3 6 0 1.305785 0.001062 2.157753 4 6 0 2.073636 -1.341855 2.128191 5 6 0 3.458581 -1.172646 2.761366 6 1 0 4.026180 -2.105472 2.719840 7 1 0 4.041653 -0.402510 2.249765 8 1 0 3.374837 -0.883203 3.813649 9 6 0 1.291556 -2.467987 2.810834 10 1 0 1.839907 -3.411400 2.753245 11 1 0 1.130648 -2.243104 3.870285 12 1 0 0.314434 -2.621389 2.348911 13 1 0 2.214130 -1.617557 1.076301 14 6 0 -1.183659 0.008566 -0.721831 15 6 0 -2.416518 -0.020205 -0.058909 16 6 0 -2.420634 -0.033856 1.337789 17 6 0 -1.226679 -0.022698 2.049690 18 1 0 -1.252496 -0.029933 3.133727 19 1 0 -3.355834 -0.051306 1.882868 20 6 0 -3.671240 -0.029918 -0.873215 21 6 0 -5.009545 -0.054634 -0.160158 22 1 0 -5.801638 -0.059697 -0.905728 23 1 0 -5.099819 -0.942102 0.471558 24 1 0 -5.124508 0.819733 0.485682 25 8 0 -3.623694 -0.016688 -2.088845 26 1 0 -1.182627 0.026319 -1.804215 27 1 0 0.945126 0.051397 -0.541825 28 1 0 1.957564 0.778217 1.745140 29 1 0 1.117213 0.274751 3.201071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400966 0.000000 3 C 2.527812 1.509266 0.000000 4 C 3.272735 2.574113 1.547222 0.000000 5 C 4.587115 3.896305 2.525168 1.532193 0.000000 6 H 5.306233 4.730030 3.486255 2.178437 1.092729 7 H 4.647282 4.146804 2.767004 2.184088 1.093078 8 H 5.176602 4.242656 2.793724 2.178131 1.094572 9 C 3.974842 3.124722 2.554001 1.531608 2.525144 10 H 4.772721 4.106775 3.504967 2.174474 2.762642 11 H 4.629857 3.527232 2.828378 2.176319 2.791927 12 H 3.553820 2.808602 2.810084 2.186485 3.486351 13 H 2.958633 2.757626 2.148152 1.096460 2.141506 14 C 1.383811 2.426030 3.806493 4.533898 5.922695 15 C 2.418850 2.823194 4.332387 5.166396 6.618071 16 C 2.771119 2.425925 3.815725 4.747004 6.155370 17 C 2.396249 1.395307 2.534879 3.555054 4.876528 18 H 3.382596 2.146997 2.738300 3.714215 4.861965 19 H 3.853543 3.396107 4.670010 5.586129 6.961711 20 C 3.773681 4.318417 5.827392 6.613109 8.083957 21 C 5.013876 5.249403 6.727496 7.554133 9.027426 22 H 5.872739 6.244971 7.739772 8.536307 10.021871 23 H 5.213328 5.271905 6.690633 7.373105 8.862425 24 H 5.211282 5.272498 6.694379 7.693086 9.100425 25 O 4.180330 5.028839 6.506433 7.211035 8.661374 26 H 2.151832 3.410897 4.678677 5.285732 6.619884 27 H 1.084915 2.152315 2.724028 3.216158 4.327449 28 H 2.733544 2.131203 1.095005 2.157523 2.663013 29 H 3.406508 2.140290 1.094978 2.163153 2.787527 6 7 8 9 10 6 H 0.000000 7 H 1.766718 0.000000 8 H 1.764824 1.766760 0.000000 9 C 2.760047 3.484828 2.803076 0.000000 10 H 2.546831 3.762259 3.142013 1.092718 0.000000 11 H 3.118744 3.806287 2.624676 1.094942 1.765146 12 H 3.765742 4.338827 3.812193 1.091638 1.764843 13 H 2.494555 2.488614 3.062611 2.140789 2.483959 14 C 6.592167 6.025217 6.491973 4.973905 5.737096 15 C 7.319709 6.869068 7.020061 5.289317 6.125811 16 C 6.911082 6.536723 6.359147 4.677094 5.618142 17 C 5.690305 5.285793 5.002596 3.591697 4.624093 18 H 5.687142 5.380355 4.754217 3.538442 4.598048 19 H 7.708063 7.414901 7.051376 5.319746 6.248480 20 C 8.744612 8.329498 8.505409 6.644227 7.413391 21 C 9.702817 9.372989 9.315339 7.372581 8.165218 22 H 10.673141 10.342390 10.351733 8.362183 9.111268 23 H 9.470589 9.328434 9.110040 6.974971 7.711247 24 H 9.863233 9.414052 9.285161 7.575046 8.458570 25 O 9.273998 8.816458 9.196179 7.360394 8.051138 26 H 7.221030 6.626594 7.290960 5.800157 6.459416 27 H 4.978297 4.193744 5.074162 4.208044 4.863032 28 H 3.680336 2.447895 3.007941 3.480964 4.310801 29 H 3.789345 3.148971 2.610168 2.775841 3.782928 11 12 13 14 15 11 H 0.000000 12 H 1.767451 0.000000 13 H 3.061305 2.497211 0.000000 14 C 5.613694 4.311659 4.174030 0.000000 15 C 5.741274 4.474579 5.028234 1.400084 0.000000 16 C 4.889367 3.898498 4.904846 2.402903 1.396771 17 C 3.715072 3.036076 3.915383 2.772032 2.421139 18 H 3.334670 3.128394 4.332557 3.856365 3.398230 19 H 5.374228 4.504818 5.841933 3.392106 2.157261 20 C 7.103317 5.743119 6.399905 2.492480 1.495833 21 C 7.663931 6.420936 7.493533 3.867413 2.595232 22 H 8.696790 7.386561 8.402851 4.622144 3.489656 23 H 7.215447 5.971482 7.369925 4.202887 2.886415 24 H 7.743609 6.700375 7.755309 4.200759 2.887089 25 O 7.941783 6.479737 6.830894 2.796987 2.361763 26 H 6.534636 5.147815 4.747384 1.082530 2.137930 27 H 4.976531 3.987219 2.648417 2.136810 3.396908 28 H 3.785289 3.823839 2.500581 4.067627 4.798402 29 H 2.605307 3.123822 3.049378 4.555658 4.816816 16 17 18 19 20 16 C 0.000000 17 C 1.390128 0.000000 18 H 2.142417 1.084368 0.000000 19 H 1.082596 2.135872 2.447271 0.000000 20 C 2.540191 3.810421 4.680374 2.774154 0.000000 21 C 2.991110 4.381156 4.996569 2.628446 1.516616 22 H 4.057737 5.446662 6.083812 3.709218 2.130855 23 H 2.958597 4.282175 4.766664 2.413876 2.163638 24 H 2.960682 4.283560 4.767237 2.416412 2.163446 25 O 3.631731 4.782593 5.735678 3.980885 1.216631 26 H 3.377643 3.854468 4.938756 4.280587 2.657653 27 H 3.855976 3.382037 4.283204 4.938414 4.628959 28 H 4.471467 3.297516 3.589675 5.379523 6.260375 29 H 4.010413 2.628304 2.390165 4.674625 6.294594 21 22 23 24 25 21 C 0.000000 22 H 1.087801 0.000000 23 H 1.093075 1.779917 0.000000 24 H 1.093089 1.779866 1.762064 0.000000 25 O 2.375259 2.478923 3.096933 3.095195 0.000000 26 H 4.165907 4.706373 4.632642 4.627263 2.457981 27 H 5.967832 6.757484 6.209294 6.203754 4.824108 28 H 7.270792 8.242234 7.374833 7.193309 6.817753 29 H 6.995964 8.052835 6.898004 6.828574 7.109454 26 27 28 29 26 H 0.000000 27 H 2.474184 0.000000 28 H 4.798340 2.604517 0.000000 29 H 5.513970 3.753501 1.754822 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 0.186341 -1.261913 -0.249916 2 6 0 0.843779 -0.077859 -0.608380 3 6 0 2.328044 -0.077230 -0.881949 4 6 0 3.218503 -0.201947 0.377187 5 6 0 4.684139 -0.388734 -0.028571 6 1 0 5.322600 -0.510013 0.849902 7 1 0 4.815279 -1.269604 -0.662361 8 1 0 5.049554 0.479865 -0.585435 9 6 0 3.057467 0.995999 1.317834 10 1 0 3.673642 0.872908 2.211819 11 1 0 3.370744 1.922314 0.825190 12 1 0 2.022382 1.122065 1.640913 13 1 0 2.900053 -1.101173 0.917747 14 6 0 -1.171646 -1.275374 0.015836 15 6 0 -1.927500 -0.099972 -0.069907 16 6 0 -1.279070 1.082974 -0.432048 17 6 0 0.085571 1.090115 -0.696927 18 1 0 0.568627 2.018747 -0.980042 19 1 0 -1.833577 2.009279 -0.512645 20 6 0 -3.392728 -0.163711 0.224305 21 6 0 -4.217439 1.105325 0.126727 22 1 0 -5.250281 0.869598 0.373670 23 1 0 -3.844492 1.868068 0.815164 24 1 0 -4.171899 1.524474 -0.881779 25 8 0 -3.919204 -1.215342 0.535891 26 1 0 -1.677296 -2.192537 0.289694 27 1 0 0.750789 -2.186202 -0.185649 28 1 0 2.563566 -0.910081 -1.552712 29 1 0 2.601166 0.838983 -1.415741 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2616718 0.3335617 0.3156018 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 749.1622263127 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= 9.02D-07 NBFU= 446 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199073/Gau-1587045.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 0.001872 0.000032 0.000069 Ang= 0.21 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) = -542.316545485 A.U. after 9 cycles NFock= 9 Conv=0.75D-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 0.000006546 -0.000021281 0.000002937 2 6 0.000028409 0.000061297 -0.000001419 3 6 -0.000055993 0.000018276 0.000041959 4 6 0.000006961 -0.000032863 -0.000022216 5 6 0.000000882 0.000008046 0.000006687 6 1 -0.000000680 -0.000000759 -0.000001298 7 1 0.000000294 -0.000003130 0.000001324 8 1 -0.000000404 -0.000001225 -0.000001599 9 6 0.000007833 -0.000003661 -0.000005826 10 1 0.000002147 -0.000000005 0.000000427 11 1 0.000000404 -0.000005561 0.000002258 12 1 0.000005847 -0.000001993 0.000000859 13 1 -0.000010708 0.000012099 -0.000002989 14 6 -0.000022688 -0.000007346 -0.000000767 15 6 0.000014700 -0.000069246 -0.000011810 16 6 0.000013666 -0.000007552 0.000014129 17 6 -0.000022842 -0.000021356 -0.000004141 18 1 -0.000003703 0.000011498 0.000001726 19 1 -0.000000493 -0.000004403 -0.000000159 20 6 -0.000006440 0.000239894 0.000000925 21 6 0.000000913 -0.000077035 0.000001540 22 1 0.000000173 -0.000002100 -0.000000245 23 1 -0.000012804 -0.000000910 0.000007545 24 1 0.000013619 0.000000214 -0.000009273 25 8 0.000001702 -0.000083443 -0.000002236 26 1 0.000001553 -0.000000474 0.000000183 27 1 0.000005402 0.000009328 0.000006128 28 1 0.000019577 -0.000024904 -0.000012043 29 1 0.000006129 0.000008598 -0.000012606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239894 RMS 0.000032591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037093 RMS 0.000012821 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= -2.90D-09 DEPred=-3.28D-07 R= 8.83D-03 Trust test= 8.83D-03 RLast= 1.36D-02 DXMaxT set to 1.50D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00080 0.00235 0.00341 0.00348 0.00546 Eigenvalues --- 0.00821 0.01709 0.01884 0.02086 0.02121 Eigenvalues --- 0.02165 0.02181 0.02188 0.02199 0.02232 Eigenvalues --- 0.02549 0.03458 0.04549 0.04715 0.04878 Eigenvalues --- 0.05364 0.05418 0.05441 0.05510 0.05550 Eigenvalues --- 0.07183 0.07378 0.09669 0.13208 0.15989 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16014 0.16260 0.16676 0.17001 0.21981 Eigenvalues --- 0.22031 0.22959 0.23998 0.24975 0.25000 Eigenvalues --- 0.25000 0.25016 0.27934 0.29231 0.29273 Eigenvalues --- 0.30695 0.31419 0.32819 0.34093 0.34243 Eigenvalues --- 0.34249 0.34291 0.34325 0.34459 0.34461 Eigenvalues --- 0.34478 0.34499 0.34501 0.34629 0.35068 Eigenvalues --- 0.35412 0.35470 0.35682 0.35690 0.42095 Eigenvalues --- 0.42397 0.45790 0.45993 0.46691 0.48008 Eigenvalues --- 0.96890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-7.84413925D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.52890 0.69731 -0.17256 -0.05365 Iteration 1 RMS(Cart)= 0.00094371 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64744 -0.00000 0.00000 -0.00002 -0.00002 2.64743 R2 2.61502 0.00001 -0.00000 0.00002 0.00002 2.61504 R3 2.05019 0.00000 -0.00000 0.00001 0.00001 2.05020 R4 2.85210 -0.00002 0.00002 -0.00007 -0.00004 2.85205 R5 2.63675 0.00001 -0.00002 0.00005 0.00003 2.63678 R6 2.92382 0.00003 -0.00002 0.00009 0.00007 2.92389 R7 2.06926 -0.00000 -0.00002 0.00000 -0.00001 2.06925 R8 2.06921 -0.00001 0.00003 -0.00005 -0.00002 2.06919 R9 2.89543 0.00000 -0.00002 0.00004 0.00002 2.89545 R10 2.89432 -0.00000 0.00000 -0.00001 -0.00001 2.89431 R11 2.07201 -0.00000 0.00001 -0.00001 0.00000 2.07201 R12 2.06496 0.00000 -0.00000 -0.00000 -0.00000 2.06496 R13 2.06562 -0.00000 0.00001 -0.00001 -0.00001 2.06561 R14 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 R15 2.06494 0.00000 -0.00000 0.00000 0.00000 2.06494 R16 2.06914 0.00000 -0.00000 0.00000 0.00000 2.06914 R17 2.06290 -0.00001 0.00000 -0.00001 -0.00001 2.06289 R18 2.64578 -0.00001 0.00001 -0.00003 -0.00002 2.64575 R19 2.04568 -0.00000 -0.00000 -0.00000 -0.00000 2.04568 R20 2.63951 0.00001 -0.00000 0.00002 0.00002 2.63953 R21 2.82671 0.00000 -0.00000 0.00001 0.00001 2.82672 R22 2.62696 -0.00001 0.00001 -0.00003 -0.00002 2.62694 R23 2.04581 0.00000 -0.00000 0.00000 0.00000 2.04581 R24 2.04916 0.00000 -0.00000 0.00001 0.00000 2.04916 R25 2.86599 -0.00000 0.00000 -0.00000 -0.00000 2.86599 R26 2.29910 0.00000 -0.00000 0.00000 0.00000 2.29910 R27 2.05565 0.00000 -0.00000 0.00000 0.00000 2.05565 R28 2.06561 0.00001 0.00000 -0.00000 0.00000 2.06562 R29 2.06564 -0.00001 -0.00000 -0.00000 -0.00000 2.06563 A1 2.11516 0.00000 -0.00000 0.00001 0.00001 2.11517 A2 2.08409 -0.00001 0.00002 -0.00007 -0.00005 2.08403 A3 2.08392 0.00001 -0.00002 0.00006 0.00004 2.08396 A4 2.10393 -0.00002 0.00004 -0.00014 -0.00010 2.10383 A5 2.05862 -0.00000 0.00000 0.00000 0.00000 2.05862 A6 2.12063 0.00002 -0.00004 0.00013 0.00009 2.12072 A7 2.00253 -0.00002 0.00008 -0.00019 -0.00011 2.00242 A8 1.89889 0.00002 -0.00001 -0.00002 -0.00003 1.89887 A9 1.91135 0.00001 -0.00009 0.00026 0.00017 1.91152 A10 1.88958 -0.00003 0.00022 -0.00051 -0.00029 1.88930 A11 1.89718 0.00002 -0.00018 0.00037 0.00019 1.89737 A12 1.85891 0.00000 -0.00003 0.00010 0.00007 1.85898 A13 1.92286 -0.00001 -0.00001 -0.00001 -0.00003 1.92283 A14 1.95654 0.00003 -0.00004 0.00020 0.00016 1.95669 A15 1.87566 -0.00001 0.00008 -0.00023 -0.00015 1.87552 A16 1.93753 -0.00002 0.00000 -0.00003 -0.00003 1.93750 A17 1.88430 0.00001 -0.00005 0.00012 0.00007 1.88437 A18 1.88403 -0.00000 0.00003 -0.00005 -0.00002 1.88400 A19 1.93856 -0.00000 0.00002 -0.00003 -0.00001 1.93855 A20 1.94610 0.00000 -0.00000 0.00001 0.00001 1.94610 A21 1.93620 -0.00000 -0.00002 0.00003 0.00001 1.93621 A22 1.88241 -0.00000 0.00001 -0.00001 -0.00000 1.88240 A23 1.87760 0.00000 0.00001 -0.00001 -0.00000 1.87760 A24 1.88016 -0.00000 -0.00000 0.00001 0.00000 1.88017 A25 1.93378 -0.00000 -0.00000 -0.00003 -0.00003 1.93375 A26 1.93402 0.00001 -0.00001 0.00004 0.00003 1.93404 A27 1.95173 0.00000 0.00001 0.00000 0.00002 1.95174 A28 1.87765 -0.00000 0.00001 -0.00003 -0.00002 1.87763 A29 1.88132 0.00000 0.00000 -0.00002 -0.00002 1.88130 A30 1.88257 -0.00000 -0.00001 0.00003 0.00002 1.88260 A31 2.10582 -0.00000 -0.00000 -0.00001 -0.00001 2.10581 A32 2.11205 -0.00000 0.00001 -0.00000 0.00000 2.11205 A33 2.06531 0.00000 -0.00001 0.00002 0.00001 2.06532 A34 2.06719 0.00000 -0.00000 0.00001 0.00001 2.06720 A35 2.07259 -0.00000 0.00000 -0.00001 -0.00001 2.07259 A36 2.14340 -0.00000 -0.00000 -0.00000 -0.00000 2.14339 A37 2.10537 0.00000 -0.00000 0.00001 0.00001 2.10538 A38 2.10153 -0.00000 0.00000 -0.00001 -0.00001 2.10152 A39 2.07628 -0.00000 0.00000 -0.00000 -0.00000 2.07628 A40 2.11419 -0.00000 0.00000 -0.00002 -0.00002 2.11417 A41 2.08444 0.00001 -0.00001 0.00004 0.00003 2.08447 A42 2.08455 -0.00000 0.00001 -0.00002 -0.00001 2.08454 A43 2.07641 -0.00000 0.00000 -0.00001 -0.00000 2.07641 A44 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A45 2.09953 0.00000 -0.00000 0.00001 0.00000 2.09953 A46 1.89693 -0.00000 0.00000 -0.00000 -0.00000 1.89692 A47 1.93674 0.00003 0.00002 0.00002 0.00004 1.93678 A48 1.93645 -0.00003 -0.00002 -0.00003 -0.00004 1.93641 A49 1.90942 -0.00001 -0.00000 0.00000 -0.00000 1.90942 A50 1.90932 0.00001 0.00000 -0.00000 0.00000 1.90932 A51 1.87475 0.00000 -0.00001 0.00001 0.00000 1.87476 D1 3.13110 -0.00001 0.00031 -0.00081 -0.00050 3.13060 D2 -0.00588 0.00000 -0.00002 0.00004 0.00002 -0.00586 D3 -0.01738 -0.00001 0.00033 -0.00083 -0.00050 -0.01788 D4 3.12883 0.00000 0.00001 0.00002 0.00002 3.12885 D5 0.00225 0.00000 0.00003 -0.00003 0.00001 0.00225 D6 3.13836 -0.00000 -0.00003 0.00003 0.00001 3.13837 D7 -3.13246 0.00000 0.00001 -0.00001 0.00000 -3.13246 D8 0.00365 0.00000 -0.00005 0.00005 0.00000 0.00365 D9 -1.28710 0.00003 -0.00163 0.00102 -0.00061 -1.28770 D10 0.83213 -0.00001 -0.00129 0.00022 -0.00107 0.83106 D11 2.85749 0.00001 -0.00138 0.00047 -0.00091 2.85658 D12 1.84972 0.00002 -0.00129 0.00014 -0.00115 1.84857 D13 -2.31424 -0.00002 -0.00095 -0.00066 -0.00161 -2.31585 D14 -0.28888 -0.00001 -0.00104 -0.00041 -0.00145 -0.29033 D15 0.00514 -0.00000 0.00005 -0.00010 -0.00005 0.00509 D16 -3.13331 0.00000 -0.00003 0.00012 0.00009 -3.13322 D17 -3.13179 0.00001 -0.00028 0.00075 0.00047 -3.13132 D18 0.01295 0.00002 -0.00037 0.00098 0.00061 0.01356 D19 3.00311 -0.00001 -0.00042 0.00046 0.00005 3.00315 D20 -1.11312 -0.00001 -0.00045 0.00055 0.00010 -1.11302 D21 0.95428 -0.00001 -0.00039 0.00046 0.00007 0.95434 D22 0.87880 0.00001 -0.00062 0.00099 0.00037 0.87916 D23 3.04576 -0.00000 -0.00066 0.00108 0.00042 3.04618 D24 -1.17003 0.00001 -0.00060 0.00099 0.00039 -1.16964 D25 -1.13385 0.00001 -0.00062 0.00095 0.00034 -1.13351 D26 1.03311 0.00000 -0.00065 0.00104 0.00039 1.03350 D27 3.10050 0.00001 -0.00059 0.00095 0.00036 3.10086 D28 -3.11043 0.00001 0.00006 -0.00006 0.00000 -3.11043 D29 -1.01032 0.00001 0.00007 -0.00008 -0.00001 -1.01033 D30 1.08534 0.00001 0.00005 -0.00005 0.00001 1.08535 D31 0.99486 -0.00001 0.00012 -0.00028 -0.00016 0.99470 D32 3.09497 -0.00001 0.00013 -0.00031 -0.00017 3.09480 D33 -1.09256 -0.00001 0.00011 -0.00027 -0.00015 -1.09272 D34 -1.06696 -0.00000 0.00012 -0.00027 -0.00015 -1.06711 D35 1.03315 -0.00000 0.00013 -0.00029 -0.00016 1.03299 D36 3.12881 -0.00000 0.00011 -0.00026 -0.00015 3.12866 D37 3.11393 0.00000 0.00012 -0.00015 -0.00003 3.11390 D38 -1.08634 -0.00000 0.00012 -0.00018 -0.00006 -1.08640 D39 1.01468 0.00000 0.00011 -0.00011 0.00000 1.01468 D40 -1.01048 -0.00000 0.00007 -0.00004 0.00002 -1.01046 D41 1.07243 -0.00000 0.00007 -0.00008 -0.00000 1.07243 D42 -3.10974 -0.00000 0.00006 -0.00000 0.00006 -3.10968 D43 1.05150 0.00000 0.00002 0.00005 0.00007 1.05157 D44 3.13442 -0.00000 0.00002 0.00002 0.00004 3.13446 D45 -1.04776 0.00000 0.00001 0.00009 0.00010 -1.04765 D46 0.00223 -0.00000 -0.00008 0.00008 0.00001 0.00224 D47 3.13994 -0.00000 0.00000 -0.00008 -0.00008 3.13986 D48 -3.13402 -0.00000 -0.00002 0.00002 0.00001 -3.13402 D49 0.00368 -0.00000 0.00006 -0.00014 -0.00008 0.00361 D50 -0.00296 0.00000 0.00011 -0.00015 -0.00004 -0.00300 D51 3.13647 0.00000 0.00002 -0.00004 -0.00002 3.13645 D52 -3.14050 0.00000 0.00003 0.00002 0.00005 -3.14046 D53 -0.00107 0.00000 -0.00006 0.00013 0.00007 -0.00101 D54 -3.13675 -0.00003 -0.00062 -0.00024 -0.00086 -3.13761 D55 0.00337 0.00004 0.00057 0.00063 0.00120 0.00456 D56 0.00078 -0.00003 -0.00054 -0.00041 -0.00095 -0.00017 D57 3.14089 0.00004 0.00065 0.00046 0.00111 -3.14118 D58 -0.00078 0.00000 -0.00010 0.00016 0.00007 -0.00071 D59 3.13767 -0.00000 -0.00001 -0.00006 -0.00008 3.13760 D60 -3.14024 0.00000 -0.00001 0.00006 0.00005 -3.14019 D61 -0.00179 -0.00000 0.00007 -0.00017 -0.00009 -0.00188 D62 -3.14059 0.00003 0.00061 0.00048 0.00109 -3.13950 D63 -1.04025 0.00004 0.00062 0.00049 0.00111 -1.03914 D64 1.04255 0.00004 0.00062 0.00049 0.00111 1.04366 D65 0.00247 -0.00004 -0.00057 -0.00039 -0.00096 0.00151 D66 2.10281 -0.00003 -0.00056 -0.00038 -0.00094 2.10188 D67 -2.09757 -0.00003 -0.00057 -0.00037 -0.00094 -2.09851 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003938 0.001800 NO RMS Displacement 0.000944 0.001200 YES Predicted change in Energy=-2.900727D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001674 0.021629 -0.007437 2 6 0 0.004677 0.002281 1.393384 3 6 0 1.306149 0.001460 2.157572 4 6 0 2.073170 -1.341977 2.128190 5 6 0 3.458307 -1.173462 2.761158 6 1 0 4.025326 -2.106645 2.719758 7 1 0 4.041785 -0.403801 2.249312 8 1 0 3.374882 -0.883741 3.813389 9 6 0 1.290625 -2.467642 2.811059 10 1 0 1.838515 -3.411323 2.753468 11 1 0 1.129996 -2.242610 3.870522 12 1 0 0.313371 -2.620631 2.349288 13 1 0 2.213295 -1.617846 1.076293 14 6 0 -1.183446 0.009611 -0.721791 15 6 0 -2.416264 -0.019650 -0.058839 16 6 0 -2.420339 -0.033619 1.337866 17 6 0 -1.226384 -0.022342 2.049744 18 1 0 -1.252195 -0.029760 3.133781 19 1 0 -3.355525 -0.051431 1.882957 20 6 0 -3.671011 -0.029414 -0.873112 21 6 0 -5.009271 -0.055803 -0.160029 22 1 0 -5.801371 -0.061781 -0.905585 23 1 0 -5.098483 -0.943397 0.471662 24 1 0 -5.125251 0.818410 0.485834 25 8 0 -3.623489 -0.017060 -2.088752 26 1 0 -1.182444 0.027616 -1.804171 27 1 0 0.945364 0.052983 -0.541775 28 1 0 1.958444 0.777830 1.744317 29 1 0 1.118093 0.275835 3.200792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400958 0.000000 3 C 2.527711 1.509242 0.000000 4 C 3.272831 2.574030 1.547258 0.000000 5 C 4.587120 3.896246 2.525182 1.532204 0.000000 6 H 5.306310 4.729953 3.486271 2.178436 1.092729 7 H 4.647193 4.146776 2.767012 2.184099 1.093074 8 H 5.176575 4.242609 2.793737 2.178147 1.094572 9 C 3.975146 3.124737 2.554163 1.531603 2.525121 10 H 4.773022 4.106760 3.505081 2.174449 2.762572 11 H 4.630167 3.527334 2.828618 2.176336 2.791917 12 H 3.554271 2.808684 2.810289 2.186489 3.486338 13 H 2.958651 2.757417 2.148076 1.096460 2.141565 14 C 1.383819 2.426038 3.806426 4.533733 5.922539 15 C 2.418837 2.823188 4.332353 5.165914 6.617723 16 C 2.771108 2.425917 3.815738 4.746371 6.154956 17 C 2.396258 1.395323 2.534939 3.554525 4.876219 18 H 3.382614 2.147029 2.738445 3.713648 4.861659 19 H 3.853532 3.396105 4.670055 5.585372 6.961214 20 C 3.773674 4.318414 5.827360 6.612584 8.083560 21 C 5.013866 5.249395 6.727487 7.553222 9.026759 22 H 5.872730 6.244963 7.739753 8.535286 10.021102 23 H 5.212716 5.271254 6.689870 7.371266 8.860777 24 H 5.211865 5.273128 6.695149 7.692976 9.100666 25 O 4.180332 5.028841 6.506377 7.210405 8.660873 26 H 2.151842 3.410902 4.678588 5.285667 6.619772 27 H 1.084919 2.152278 2.723837 3.216609 4.327633 28 H 2.733026 2.131159 1.094997 2.157337 2.662911 29 H 3.406427 2.140385 1.094968 2.163322 2.787533 6 7 8 9 10 6 H 0.000000 7 H 1.766711 0.000000 8 H 1.764823 1.766759 0.000000 9 C 2.759936 3.484807 2.803129 0.000000 10 H 2.546657 3.762148 3.142057 1.092718 0.000000 11 H 3.118603 3.806318 2.624748 1.094944 1.765134 12 H 3.765639 4.338824 3.812246 1.091633 1.764828 13 H 2.494666 2.488624 3.062659 2.140767 2.483935 14 C 6.591974 6.025064 6.491863 4.973816 5.736939 15 C 7.319170 6.868881 7.019842 5.288669 6.125004 16 C 6.910403 6.536575 6.358891 4.676112 5.616996 17 C 5.689789 5.285730 5.002409 3.590881 4.623205 18 H 5.686572 5.380373 4.754050 3.537422 4.596966 19 H 7.707212 7.414754 7.051076 5.318474 6.246977 20 C 8.743982 8.329281 8.505161 6.643486 7.412441 21 C 9.701705 9.372707 9.314910 7.371094 8.163342 22 H 10.671859 10.342054 10.351229 8.360504 9.109115 23 H 9.468420 9.327148 9.108710 6.972575 7.708388 24 H 9.863034 9.414786 9.285590 7.574185 8.457354 25 O 9.273215 8.816166 9.195847 7.359485 8.049945 26 H 7.220933 6.626417 7.290868 5.800236 6.459456 27 H 4.978731 4.193642 5.074195 4.208830 4.863924 28 H 3.680175 2.447770 3.008018 3.480949 4.310658 29 H 3.789408 3.148840 2.610170 2.776387 3.783416 11 12 13 14 15 11 H 0.000000 12 H 1.767464 0.000000 13 H 3.061304 2.497159 0.000000 14 C 5.613720 4.311631 4.173677 0.000000 15 C 5.740853 4.473823 5.027483 1.400072 0.000000 16 C 4.888646 3.897278 4.903954 2.402907 1.396781 17 C 3.714478 3.035074 3.914669 2.772052 2.421146 18 H 3.333816 3.127146 4.331847 3.856386 3.398232 19 H 5.373228 4.503227 5.840901 3.392104 2.157266 20 C 7.102814 5.742262 6.399091 2.492469 1.495836 21 C 7.662771 6.419154 7.492258 3.867401 2.595232 22 H 8.695462 7.384578 8.401432 4.622133 3.489657 23 H 7.213470 5.968816 7.367670 4.202389 2.886007 24 H 7.743001 6.699110 7.754885 4.201231 2.887494 25 O 7.941136 6.478708 6.829940 2.796981 2.361767 26 H 6.534787 5.147999 4.747174 1.082529 2.137926 27 H 4.977167 3.988216 2.649049 2.136848 3.396917 28 H 3.785516 3.823845 2.500094 4.067349 4.798481 29 H 2.606001 3.124444 3.049424 4.555724 4.817073 16 17 18 19 20 16 C 0.000000 17 C 1.390117 0.000000 18 H 2.142401 1.084369 0.000000 19 H 1.082596 2.135862 2.447249 0.000000 20 C 2.540201 3.810425 4.680370 2.774155 0.000000 21 C 2.991112 4.381148 4.996547 2.628439 1.516615 22 H 4.057739 5.446654 6.083790 3.709210 2.130853 23 H 2.958118 4.281569 4.766082 2.413557 2.163668 24 H 2.961159 4.284139 4.767764 2.416714 2.163412 25 O 3.631743 4.782603 5.735682 3.980887 1.216631 26 H 3.377651 3.854489 4.938777 4.280589 2.657648 27 H 3.855970 3.382031 4.283202 4.938408 4.628984 28 H 4.471845 3.297983 3.590406 5.380071 6.260459 29 H 4.010830 2.628763 2.390846 4.675152 6.294870 21 22 23 24 25 21 C 0.000000 22 H 1.087801 0.000000 23 H 1.093076 1.779918 0.000000 24 H 1.093087 1.779866 1.762067 0.000000 25 O 2.375261 2.478922 3.096680 3.095447 0.000000 26 H 4.165905 4.706372 4.632240 4.627656 2.457984 27 H 5.967850 6.757512 6.208696 6.204371 4.824154 28 H 7.271213 8.242674 7.374449 7.194732 6.817789 29 H 6.996406 8.053279 6.897861 6.829694 7.109688 26 27 28 29 26 H 0.000000 27 H 2.474238 0.000000 28 H 4.797892 2.603450 0.000000 29 H 5.513958 3.753172 1.754853 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 0.186290 -1.262404 -0.250027 2 6 0 0.843855 -0.078585 -0.609002 3 6 0 2.328196 -0.078284 -0.882026 4 6 0 3.218075 -0.201442 0.377718 5 6 0 4.683911 -0.388671 -0.027152 6 1 0 5.321965 -0.508865 0.851765 7 1 0 4.815374 -1.270306 -0.659804 8 1 0 5.049560 0.479261 -0.584899 9 6 0 3.056653 0.997504 1.317015 10 1 0 3.672448 0.875325 2.211387 11 1 0 3.370181 1.923300 0.823554 12 1 0 2.021445 1.123926 1.639544 13 1 0 2.899299 -1.100063 0.919095 14 6 0 -1.171684 -1.275593 0.015844 15 6 0 -1.927378 -0.100132 -0.070302 16 6 0 -1.278821 1.082595 -0.432970 17 6 0 0.085796 1.089477 -0.697923 18 1 0 0.568915 2.017931 -0.981516 19 1 0 -1.833226 2.008931 -0.513903 20 6 0 -3.392612 -0.163581 0.223957 21 6 0 -4.216949 1.105748 0.127045 22 1 0 -5.249640 0.870424 0.375006 23 1 0 -3.843075 1.868459 0.815019 24 1 0 -4.172217 1.524728 -0.881564 25 8 0 -3.918987 -1.214793 0.537128 26 1 0 -1.677428 -2.192585 0.290104 27 1 0 0.750670 -2.186718 -0.185457 28 1 0 2.564011 -0.912252 -1.551285 29 1 0 2.601630 0.837060 -1.417128 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2610002 0.3336081 0.3156434 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 749.1727236134 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= 9.03D-07 NBFU= 446 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199073/Gau-1587045.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000348 0.000017 0.000003 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) = -542.316545662 A.U. after 8 cycles NFock= 8 Conv=0.44D-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 0.000002355 -0.000019439 -0.000001445 2 6 0.000017305 0.000027085 0.000002385 3 6 -0.000034876 0.000020568 0.000017904 4 6 0.000002140 -0.000029761 -0.000009398 5 6 -0.000001767 0.000005277 0.000000583 6 1 0.000000035 -0.000000506 -0.000001483 7 1 0.000001297 -0.000000809 0.000000924 8 1 -0.000002063 -0.000001741 -0.000002408 9 6 0.000005901 -0.000001134 -0.000001819 10 1 0.000002704 0.000000203 0.000000120 11 1 -0.000001145 -0.000004291 0.000001076 12 1 0.000003439 -0.000000920 0.000001563 13 1 -0.000003497 0.000008899 -0.000000036 14 6 -0.000012247 0.000000253 0.000000245 15 6 0.000007037 0.000011846 -0.000006996 16 6 0.000008514 0.000000801 0.000008259 17 6 -0.000010066 -0.000007702 -0.000003254 18 1 -0.000000974 0.000004258 0.000001276 19 1 -0.000000337 -0.000000980 -0.000000277 20 6 -0.000001685 -0.000035614 -0.000001224 21 6 -0.000000150 0.000010740 0.000001403 22 1 -0.000000027 0.000000843 -0.000000106 23 1 0.000002342 0.000000379 -0.000001915 24 1 -0.000001991 0.000000637 0.000000813 25 8 0.000000355 0.000013259 -0.000000119 26 1 0.000001196 0.000000219 0.000000053 27 1 0.000000963 0.000007068 0.000002865 28 1 0.000013350 -0.000007762 -0.000001531 29 1 0.000001891 -0.000001679 -0.000007458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035614 RMS 0.000009132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022817 RMS 0.000005107 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 1 2 3 4 5 DE= -1.77D-07 DEPred=-2.90D-07 R= 6.11D-01 Trust test= 6.11D-01 RLast= 4.63D-03 DXMaxT set to 1.50D-01 ITU= 0 -1 1 1 0 Eigenvalues --- 0.00183 0.00252 0.00341 0.00349 0.00546 Eigenvalues --- 0.00820 0.01710 0.01783 0.02080 0.02123 Eigenvalues --- 0.02164 0.02182 0.02187 0.02199 0.02231 Eigenvalues --- 0.03443 0.03586 0.04158 0.04722 0.04876 Eigenvalues --- 0.05345 0.05414 0.05440 0.05511 0.05547 Eigenvalues --- 0.07183 0.07404 0.09568 0.12959 0.15881 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16033 0.16263 0.16476 0.17002 0.21916 Eigenvalues --- 0.22022 0.22959 0.24002 0.24897 0.25000 Eigenvalues --- 0.25000 0.25004 0.27799 0.29247 0.29273 Eigenvalues --- 0.30695 0.31366 0.32817 0.34095 0.34231 Eigenvalues --- 0.34248 0.34292 0.34350 0.34459 0.34463 Eigenvalues --- 0.34490 0.34499 0.34502 0.34624 0.35068 Eigenvalues --- 0.35413 0.35469 0.35682 0.35690 0.42092 Eigenvalues --- 0.42398 0.45793 0.45991 0.46593 0.48004 Eigenvalues --- 0.96890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-7.27222521D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.78418 0.13723 0.13596 -0.21792 0.16055 Iteration 1 RMS(Cart)= 0.00094260 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64743 0.00000 0.00000 0.00000 0.00001 2.64743 R2 2.61504 0.00000 -0.00000 0.00001 0.00001 2.61505 R3 2.05020 -0.00000 -0.00000 -0.00000 -0.00000 2.05020 R4 2.85205 -0.00001 0.00001 -0.00004 -0.00003 2.85203 R5 2.63678 0.00000 -0.00001 0.00001 0.00000 2.63678 R6 2.92389 0.00002 -0.00001 0.00007 0.00006 2.92396 R7 2.06925 0.00000 -0.00000 0.00003 0.00002 2.06927 R8 2.06919 -0.00001 0.00001 -0.00004 -0.00003 2.06916 R9 2.89545 -0.00000 -0.00000 -0.00000 -0.00001 2.89544 R10 2.89431 -0.00000 0.00000 -0.00000 -0.00000 2.89431 R11 2.07201 -0.00000 0.00000 -0.00002 -0.00002 2.07199 R12 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R13 2.06561 -0.00000 -0.00000 -0.00000 -0.00000 2.06561 R14 2.06844 -0.00000 -0.00000 -0.00001 -0.00001 2.06843 R15 2.06494 0.00000 -0.00000 0.00000 0.00000 2.06494 R16 2.06914 0.00000 0.00000 0.00000 0.00000 2.06915 R17 2.06289 -0.00000 -0.00000 -0.00001 -0.00001 2.06288 R18 2.64575 -0.00001 0.00000 -0.00002 -0.00001 2.64574 R19 2.04568 0.00000 0.00000 -0.00000 0.00000 2.04568 R20 2.63953 0.00001 -0.00001 0.00001 0.00001 2.63954 R21 2.82672 0.00000 -0.00000 0.00001 0.00001 2.82673 R22 2.62694 -0.00001 0.00000 -0.00002 -0.00001 2.62693 R23 2.04581 0.00000 0.00000 0.00000 0.00000 2.04581 R24 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R25 2.86599 -0.00000 -0.00000 0.00000 -0.00000 2.86599 R26 2.29910 0.00000 0.00000 0.00000 0.00000 2.29910 R27 2.05565 0.00000 -0.00000 0.00000 0.00000 2.05565 R28 2.06562 -0.00000 -0.00000 -0.00000 -0.00000 2.06561 R29 2.06563 0.00000 0.00000 0.00000 0.00000 2.06564 A1 2.11517 0.00000 -0.00000 0.00001 0.00000 2.11518 A2 2.08403 -0.00000 0.00001 -0.00002 -0.00001 2.08402 A3 2.08396 0.00000 -0.00001 0.00001 0.00001 2.08396 A4 2.10383 -0.00000 0.00002 -0.00002 0.00000 2.10383 A5 2.05862 -0.00000 -0.00000 -0.00001 -0.00001 2.05861 A6 2.12072 0.00001 -0.00002 0.00003 0.00001 2.12073 A7 2.00242 -0.00001 0.00004 -0.00008 -0.00004 2.00237 A8 1.89887 0.00001 -0.00009 0.00012 0.00003 1.89890 A9 1.91152 0.00000 0.00004 0.00003 0.00007 1.91159 A10 1.88930 -0.00002 -0.00005 -0.00014 -0.00019 1.88910 A11 1.89737 0.00001 0.00007 0.00005 0.00011 1.89748 A12 1.85898 0.00000 -0.00001 0.00003 0.00002 1.85900 A13 1.92283 -0.00001 0.00001 -0.00004 -0.00004 1.92279 A14 1.95669 0.00002 -0.00003 0.00014 0.00011 1.95681 A15 1.87552 -0.00001 0.00004 -0.00013 -0.00008 1.87543 A16 1.93750 -0.00001 0.00000 -0.00002 -0.00002 1.93748 A17 1.88437 0.00001 -0.00002 0.00002 -0.00000 1.88437 A18 1.88400 -0.00000 0.00000 0.00003 0.00003 1.88403 A19 1.93855 -0.00000 0.00000 -0.00002 -0.00001 1.93854 A20 1.94610 0.00000 -0.00000 0.00002 0.00002 1.94612 A21 1.93621 -0.00000 -0.00000 -0.00001 -0.00001 1.93620 A22 1.88240 -0.00000 -0.00000 -0.00000 -0.00000 1.88240 A23 1.87760 0.00000 0.00000 0.00000 0.00000 1.87760 A24 1.88017 0.00000 0.00000 0.00001 0.00001 1.88017 A25 1.93375 -0.00000 0.00001 -0.00003 -0.00002 1.93373 A26 1.93404 0.00001 -0.00001 0.00004 0.00003 1.93408 A27 1.95174 0.00000 -0.00001 0.00001 0.00000 1.95175 A28 1.87763 -0.00000 0.00000 -0.00002 -0.00002 1.87761 A29 1.88130 0.00000 0.00001 -0.00000 0.00001 1.88131 A30 1.88260 -0.00000 -0.00001 0.00000 -0.00000 1.88259 A31 2.10581 -0.00000 0.00000 -0.00001 -0.00000 2.10580 A32 2.11205 -0.00000 -0.00000 -0.00000 -0.00001 2.11204 A33 2.06532 0.00000 -0.00000 0.00001 0.00001 2.06533 A34 2.06720 0.00000 -0.00000 -0.00000 -0.00000 2.06720 A35 2.07259 0.00000 -0.00000 0.00000 0.00000 2.07259 A36 2.14339 -0.00000 0.00000 -0.00000 0.00000 2.14340 A37 2.10538 0.00000 -0.00000 0.00001 0.00001 2.10539 A38 2.10152 -0.00000 0.00000 -0.00001 -0.00001 2.10152 A39 2.07628 -0.00000 -0.00000 0.00000 -0.00000 2.07628 A40 2.11417 -0.00000 0.00001 -0.00001 -0.00000 2.11417 A41 2.08447 0.00000 -0.00000 0.00001 0.00000 2.08447 A42 2.08454 -0.00000 -0.00000 -0.00000 -0.00000 2.08454 A43 2.07641 -0.00000 -0.00000 -0.00000 -0.00000 2.07641 A44 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A45 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A46 1.89692 0.00000 -0.00000 0.00000 -0.00000 1.89692 A47 1.93678 -0.00000 -0.00001 0.00000 -0.00001 1.93677 A48 1.93641 0.00000 0.00001 -0.00001 0.00000 1.93641 A49 1.90942 0.00000 0.00000 0.00000 0.00000 1.90942 A50 1.90932 -0.00000 -0.00000 -0.00000 -0.00000 1.90932 A51 1.87476 0.00000 0.00000 0.00000 0.00001 1.87476 D1 3.13060 -0.00001 -0.00014 -0.00011 -0.00025 3.13034 D2 -0.00586 0.00000 0.00025 -0.00022 0.00002 -0.00584 D3 -0.01788 -0.00001 -0.00016 -0.00018 -0.00034 -0.01822 D4 3.12885 -0.00000 0.00023 -0.00029 -0.00007 3.12878 D5 0.00225 -0.00000 -0.00009 0.00006 -0.00003 0.00223 D6 3.13837 0.00000 -0.00007 0.00008 0.00001 3.13837 D7 -3.13246 0.00000 -0.00006 0.00013 0.00007 -3.13239 D8 0.00365 0.00000 -0.00005 0.00015 0.00010 0.00375 D9 -1.28770 0.00002 0.00164 0.00003 0.00167 -1.28604 D10 0.83106 -0.00000 0.00153 -0.00012 0.00141 0.83247 D11 2.85658 0.00001 0.00149 -0.00000 0.00149 2.85807 D12 1.84857 0.00001 0.00124 0.00015 0.00138 1.84995 D13 -2.31585 -0.00001 0.00113 -0.00000 0.00113 -2.31473 D14 -0.29033 0.00000 0.00109 0.00012 0.00120 -0.28913 D15 0.00509 -0.00000 -0.00025 0.00021 -0.00003 0.00506 D16 -3.13322 0.00000 -0.00025 0.00025 0.00000 -3.13321 D17 -3.13132 0.00001 0.00015 0.00010 0.00025 -3.13107 D18 0.01356 0.00001 0.00014 0.00014 0.00028 0.01384 D19 3.00315 -0.00000 -0.00031 -0.00011 -0.00041 3.00274 D20 -1.11302 -0.00001 -0.00032 -0.00007 -0.00039 -1.11341 D21 0.95434 -0.00000 -0.00031 -0.00003 -0.00034 0.95400 D22 0.87916 0.00000 -0.00019 -0.00010 -0.00029 0.87888 D23 3.04618 -0.00000 -0.00020 -0.00006 -0.00026 3.04592 D24 -1.16964 0.00000 -0.00019 -0.00002 -0.00021 -1.16986 D25 -1.13351 0.00000 -0.00018 -0.00008 -0.00026 -1.13378 D26 1.03350 -0.00000 -0.00019 -0.00005 -0.00023 1.03327 D27 3.10086 0.00000 -0.00018 -0.00001 -0.00019 3.10067 D28 -3.11043 0.00001 0.00001 0.00010 0.00011 -3.11032 D29 -1.01033 0.00001 0.00001 0.00010 0.00011 -1.01022 D30 1.08535 0.00001 0.00001 0.00012 0.00012 1.08547 D31 0.99470 -0.00001 0.00004 -0.00003 0.00001 0.99471 D32 3.09480 -0.00001 0.00004 -0.00003 0.00001 3.09480 D33 -1.09272 -0.00000 0.00004 -0.00002 0.00002 -1.09269 D34 -1.06711 -0.00000 0.00005 -0.00007 -0.00001 -1.06713 D35 1.03299 -0.00000 0.00005 -0.00006 -0.00002 1.03297 D36 3.12866 -0.00000 0.00005 -0.00005 -0.00000 3.12866 D37 3.11390 0.00000 0.00004 -0.00001 0.00003 3.11393 D38 -1.08640 0.00000 0.00005 -0.00003 0.00002 -1.08638 D39 1.01468 0.00000 0.00003 0.00001 0.00004 1.01472 D40 -1.01046 -0.00000 0.00003 0.00002 0.00005 -1.01041 D41 1.07243 -0.00000 0.00004 -0.00000 0.00004 1.07246 D42 -3.10968 -0.00000 0.00002 0.00003 0.00006 -3.10963 D43 1.05157 0.00000 0.00001 0.00005 0.00005 1.05162 D44 3.13446 -0.00000 0.00001 0.00003 0.00004 3.13449 D45 -1.04765 0.00000 -0.00001 0.00006 0.00006 -1.04760 D46 0.00224 0.00000 -0.00008 0.00011 0.00003 0.00227 D47 3.13986 0.00000 0.00001 0.00003 0.00004 3.13990 D48 -3.13402 0.00000 -0.00010 0.00010 0.00000 -3.13402 D49 0.00361 0.00000 -0.00000 0.00001 0.00001 0.00361 D50 -0.00300 -0.00000 0.00008 -0.00012 -0.00004 -0.00304 D51 3.13645 0.00000 0.00010 -0.00007 0.00003 3.13647 D52 -3.14046 -0.00000 -0.00001 -0.00003 -0.00005 -3.14050 D53 -0.00101 -0.00000 0.00000 0.00002 0.00002 -0.00099 D54 -3.13761 0.00000 0.00005 0.00011 0.00016 -3.13745 D55 0.00456 -0.00001 -0.00018 0.00008 -0.00010 0.00446 D56 -0.00017 0.00001 0.00014 0.00002 0.00017 -0.00000 D57 -3.14118 -0.00000 -0.00008 -0.00001 -0.00010 -3.14128 D58 -0.00071 0.00000 0.00008 -0.00004 0.00004 -0.00067 D59 3.13760 -0.00000 0.00009 -0.00008 0.00000 3.13760 D60 -3.14019 -0.00000 0.00007 -0.00009 -0.00002 -3.14022 D61 -0.00188 -0.00000 0.00007 -0.00013 -0.00006 -0.00194 D62 -3.13950 -0.00000 -0.00012 0.00001 -0.00011 -3.13961 D63 -1.03914 -0.00001 -0.00013 0.00002 -0.00011 -1.03925 D64 1.04366 -0.00000 -0.00013 0.00002 -0.00011 1.04356 D65 0.00151 0.00001 0.00010 0.00005 0.00015 0.00166 D66 2.10188 0.00000 0.00010 0.00005 0.00015 2.10203 D67 -2.09851 0.00000 0.00010 0.00006 0.00015 -2.09835 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003255 0.001800 NO RMS Displacement 0.000943 0.001200 YES Predicted change in Energy=-3.604696D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001634 0.020823 -0.006888 2 6 0 0.004389 0.002423 1.393951 3 6 0 1.305717 0.001457 2.158353 4 6 0 2.073163 -1.341756 2.128047 5 6 0 3.458360 -1.173124 2.760841 6 1 0 4.025720 -2.106067 2.718706 7 1 0 4.041454 -0.402906 2.249397 8 1 0 3.375022 -0.884142 3.813278 9 6 0 1.291211 -2.468169 2.810361 10 1 0 1.839503 -3.411575 2.752079 11 1 0 1.130673 -2.243897 3.870000 12 1 0 0.313943 -2.621287 2.348673 13 1 0 2.213183 -1.616862 1.075945 14 6 0 -1.183366 0.008629 -0.721446 15 6 0 -2.416302 -0.019894 -0.058696 16 6 0 -2.420623 -0.032909 1.338022 17 6 0 -1.226799 -0.021467 2.050105 18 1 0 -1.252812 -0.028139 3.134144 19 1 0 -3.355911 -0.050156 1.882957 20 6 0 -3.670911 -0.029934 -0.873183 21 6 0 -5.009302 -0.055318 -0.160313 22 1 0 -5.801277 -0.061548 -0.906000 23 1 0 -5.098942 -0.942423 0.472004 24 1 0 -5.125077 0.819407 0.484895 25 8 0 -3.623173 -0.018320 -2.088822 26 1 0 -1.182159 0.025894 -1.803838 27 1 0 0.945426 0.051655 -0.541072 28 1 0 1.957957 0.778185 1.745648 29 1 0 1.117497 0.275140 3.201708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400962 0.000000 3 C 2.527702 1.509227 0.000000 4 C 3.271972 2.574012 1.547291 0.000000 5 C 4.586370 3.896179 2.525173 1.532200 0.000000 6 H 5.305261 4.729884 3.486269 2.178424 1.092729 7 H 4.646560 4.146561 2.766957 2.184110 1.093074 8 H 5.176136 4.242677 2.793758 2.178130 1.094568 9 C 3.974290 3.125052 2.554286 1.531603 2.525099 10 H 4.771899 4.107011 3.505171 2.174435 2.762506 11 H 4.629680 3.527787 2.828778 2.176360 2.791937 12 H 3.553442 2.809123 2.810449 2.186488 3.486319 13 H 2.957277 2.757169 2.148035 1.096452 2.141552 14 C 1.383823 2.426047 3.806420 4.533004 5.921864 15 C 2.418833 2.823194 4.332342 5.165700 6.617505 16 C 2.771100 2.425914 3.815722 4.746718 6.155237 17 C 2.396259 1.395326 2.534932 3.555135 4.876697 18 H 3.382619 2.147035 2.738451 3.714825 4.862662 19 H 3.853525 3.396102 4.670041 5.585977 6.961754 20 C 3.773675 4.318423 5.827351 6.612310 8.083286 21 C 5.013862 5.249397 6.727474 7.553332 9.026845 22 H 5.872730 6.244968 7.739741 8.535290 10.021087 23 H 5.212777 5.271310 6.689868 7.371637 8.861118 24 H 5.211790 5.273070 6.695119 7.693194 9.100851 25 O 4.180336 5.028851 6.506370 7.209834 8.660307 26 H 2.151841 3.410909 4.678577 5.284629 6.618787 27 H 1.084918 2.152274 2.723825 3.215211 4.326378 28 H 2.733529 2.131179 1.095010 2.157232 2.662598 29 H 3.406598 2.140413 1.094951 2.163423 2.787736 6 7 8 9 10 6 H 0.000000 7 H 1.766708 0.000000 8 H 1.764822 1.766761 0.000000 9 C 2.759902 3.484800 2.803079 0.000000 10 H 2.546569 3.762097 3.141956 1.092720 0.000000 11 H 3.118617 3.806343 2.624739 1.094945 1.765123 12 H 3.765590 4.338826 3.812211 1.091629 1.764830 13 H 2.494649 2.488625 3.062636 2.140784 2.483961 14 C 6.590991 6.024451 6.491507 4.973100 5.735931 15 C 7.318861 6.868523 7.019868 5.288780 6.125017 16 C 6.910833 6.536508 6.359324 4.677177 5.618151 17 C 5.690478 5.285802 5.002974 3.592313 4.624695 18 H 5.687993 5.380750 4.755083 3.539863 4.599567 19 H 7.708029 7.414831 7.051747 5.320019 6.248746 20 C 8.743576 8.328877 8.505161 6.643504 7.412333 21 C 9.701853 9.372497 9.315217 7.371786 8.164106 22 H 10.671852 10.341779 10.351459 8.361014 9.109651 23 H 9.468959 9.327220 9.109093 6.973512 7.709570 24 H 9.863336 9.414500 9.286113 7.575269 8.458528 25 O 9.272356 8.815586 9.195606 7.359003 8.049182 26 H 7.219464 6.625610 7.290271 5.799029 6.457787 27 H 4.976960 4.192700 5.073364 4.207278 4.861912 28 H 3.679863 2.447386 3.007740 3.480944 4.310571 29 H 3.789618 3.148995 2.610436 2.776522 3.783561 11 12 13 14 15 11 H 0.000000 12 H 1.767458 0.000000 13 H 3.061330 2.497162 0.000000 14 C 5.613379 4.310919 4.172455 0.000000 15 C 5.741243 4.474026 5.026912 1.400066 0.000000 16 C 4.889896 3.898586 4.904054 2.402902 1.396785 17 C 3.716030 3.036790 3.915067 2.772055 2.421149 18 H 3.336475 3.129872 4.332821 3.856391 3.398235 19 H 5.374967 4.505045 5.841287 3.392097 2.157266 20 C 7.103141 5.742345 6.398437 2.492467 1.495839 21 C 7.663719 6.419980 7.492066 3.867396 2.595233 22 H 8.696249 7.385193 8.401111 4.622130 3.489658 23 H 7.214451 5.969907 7.367956 4.202447 2.886045 24 H 7.744493 6.700372 7.754663 4.201156 2.887452 25 O 7.941020 6.478247 6.828919 2.796981 2.361769 26 H 6.534032 5.146769 4.745539 1.082529 2.137925 27 H 4.976085 3.986730 2.646866 2.136853 3.396913 28 H 3.785531 3.823981 2.499978 4.067761 4.798617 29 H 2.606211 3.124526 3.049437 4.555890 4.817158 16 17 18 19 20 16 C 0.000000 17 C 1.390111 0.000000 18 H 2.142396 1.084371 0.000000 19 H 1.082596 2.135855 2.447239 0.000000 20 C 2.540208 3.810429 4.680371 2.774156 0.000000 21 C 2.991115 4.381144 4.996539 2.628437 1.516615 22 H 4.057742 5.446651 6.083783 3.709208 2.130853 23 H 2.958140 4.281595 4.766091 2.413521 2.163662 24 H 2.961138 4.284101 4.767734 2.416747 2.163413 25 O 3.631749 4.782608 5.735685 3.980888 1.216632 26 H 3.377652 3.854492 4.938782 4.280588 2.657653 27 H 3.855960 3.382027 4.283203 4.938398 4.628987 28 H 4.471688 3.297697 3.589863 5.379795 6.260630 29 H 4.010799 2.628666 2.390587 4.675072 6.294970 21 22 23 24 25 21 C 0.000000 22 H 1.087802 0.000000 23 H 1.093075 1.779918 0.000000 24 H 1.093087 1.779864 1.762070 0.000000 25 O 2.375263 2.478926 3.096723 3.095404 0.000000 26 H 4.165909 4.706380 4.632308 4.627588 2.457991 27 H 5.967848 6.757513 6.208775 6.204277 4.824160 28 H 7.271184 8.242700 7.374448 7.194482 6.818108 29 H 6.996431 8.053325 6.897670 6.829862 7.109836 26 27 28 29 26 H 0.000000 27 H 2.474239 0.000000 28 H 4.798449 2.604256 0.000000 29 H 5.514165 3.753392 1.754861 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 0.186683 -1.261517 -0.251055 2 6 0 0.843830 -0.077279 -0.609430 3 6 0 2.328182 -0.076285 -0.882313 4 6 0 3.217921 -0.202013 0.377317 5 6 0 4.683730 -0.388868 -0.027804 6 1 0 5.321671 -0.510969 0.850934 7 1 0 4.815013 -1.269292 -0.662177 8 1 0 5.049662 0.480063 -0.583801 9 6 0 3.056799 0.995144 1.318944 10 1 0 3.672546 0.871037 2.213086 11 1 0 3.370597 1.921833 0.827332 12 1 0 2.021622 1.121219 1.641698 13 1 0 2.898847 -1.101605 0.916886 14 6 0 -1.171259 -1.275297 0.014970 15 6 0 -1.927332 -0.100030 -0.070382 16 6 0 -1.279195 1.083113 -0.432458 17 6 0 0.085384 1.090594 -0.697561 18 1 0 0.568163 2.019371 -0.980683 19 1 0 -1.833901 2.009325 -0.512747 20 6 0 -3.392504 -0.164108 0.224062 21 6 0 -4.217288 1.104981 0.127805 22 1 0 -5.249884 0.869177 0.375706 23 1 0 -3.843641 1.867484 0.816129 24 1 0 -4.172759 1.524462 -0.880606 25 8 0 -3.918521 -1.215687 0.536599 26 1 0 -1.676665 -2.192613 0.288769 27 1 0 0.751357 -2.185697 -0.187167 28 1 0 2.564203 -0.908988 -1.553094 29 1 0 2.601634 0.840079 -1.415622 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2607998 0.3336023 0.3156637 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 749.1717715422 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= 9.02D-07 NBFU= 446 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199073/Gau-1587045.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000575 -0.000007 -0.000025 Ang= -0.07 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) = -542.316545745 A.U. after 8 cycles NFock= 8 Conv=0.54D-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 -0.000000496 -0.000003652 -0.000001140 2 6 0.000005665 -0.000000933 0.000004274 3 6 -0.000010044 0.000013546 -0.000002082 4 6 0.000001739 -0.000014333 -0.000000618 5 6 0.000000658 0.000000295 0.000001402 6 1 0.000000770 -0.000000387 0.000000063 7 1 0.000000276 -0.000000386 0.000000498 8 1 -0.000000317 -0.000000726 -0.000000011 9 6 0.000002001 0.000005456 -0.000002255 10 1 0.000001116 0.000000319 -0.000001400 11 1 -0.000000346 -0.000000696 -0.000000814 12 1 -0.000001669 -0.000000056 -0.000000537 13 1 -0.000001335 0.000001794 -0.000000036 14 6 -0.000001565 0.000000933 0.000000736 15 6 0.000001038 0.000002197 -0.000001713 16 6 0.000001409 -0.000000879 0.000001992 17 6 -0.000001676 -0.000001354 -0.000000537 18 1 0.000000446 -0.000000217 0.000000419 19 1 -0.000000346 -0.000000123 -0.000000315 20 6 -0.000000580 -0.000001339 0.000000035 21 6 0.000000040 -0.000000282 0.000000172 22 1 0.000000005 0.000000361 -0.000000084 23 1 0.000000017 0.000000285 -0.000000327 24 1 0.000000040 0.000000316 0.000000017 25 8 0.000000365 0.000001278 0.000000393 26 1 0.000000708 0.000000796 0.000000173 27 1 -0.000000153 0.000002067 0.000000305 28 1 0.000002454 -0.000002038 0.000001826 29 1 -0.000000220 -0.000002243 -0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014333 RMS 0.000002782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008321 RMS 0.000001477 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 1 2 3 4 5 6 DE= -8.27D-08 DEPred=-3.60D-08 R= 2.29D+00 Trust test= 2.29D+00 RLast= 3.62D-03 DXMaxT set to 1.50D-01 ITU= 0 0 -1 1 1 0 Eigenvalues --- 0.00197 0.00268 0.00341 0.00351 0.00546 Eigenvalues --- 0.00819 0.01619 0.01720 0.02070 0.02125 Eigenvalues --- 0.02164 0.02184 0.02186 0.02199 0.02231 Eigenvalues --- 0.03454 0.03582 0.04266 0.04797 0.04920 Eigenvalues --- 0.05322 0.05418 0.05440 0.05511 0.05548 Eigenvalues --- 0.07183 0.07404 0.09362 0.12644 0.15891 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16017 Eigenvalues --- 0.16044 0.16467 0.16634 0.17106 0.21730 Eigenvalues --- 0.22055 0.22959 0.24002 0.24972 0.24999 Eigenvalues --- 0.25000 0.25051 0.27559 0.29255 0.29401 Eigenvalues --- 0.30695 0.31260 0.32817 0.34093 0.34217 Eigenvalues --- 0.34250 0.34293 0.34348 0.34459 0.34464 Eigenvalues --- 0.34489 0.34499 0.34503 0.34656 0.35068 Eigenvalues --- 0.35413 0.35469 0.35682 0.35690 0.42084 Eigenvalues --- 0.42399 0.45796 0.45989 0.46558 0.48008 Eigenvalues --- 0.96891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.51386249D-09. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 0.94896 0.12245 -0.00767 -0.10422 0.04048 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00017169 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64743 0.00000 -0.00000 0.00000 0.00000 2.64744 R2 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R3 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R4 2.85203 -0.00001 -0.00000 -0.00001 -0.00002 2.85201 R5 2.63678 0.00000 0.00000 -0.00000 0.00000 2.63678 R6 2.92396 0.00001 0.00000 0.00003 0.00003 2.92399 R7 2.06927 -0.00000 0.00000 -0.00000 0.00000 2.06927 R8 2.06916 -0.00000 -0.00000 -0.00000 -0.00001 2.06915 R9 2.89544 0.00000 0.00000 0.00000 0.00001 2.89544 R10 2.89431 -0.00001 -0.00000 -0.00002 -0.00002 2.89429 R11 2.07199 -0.00000 -0.00000 -0.00000 -0.00000 2.07199 R12 2.06496 0.00000 -0.00000 0.00000 0.00000 2.06496 R13 2.06561 -0.00000 -0.00000 0.00000 -0.00000 2.06561 R14 2.06843 -0.00000 0.00000 -0.00000 -0.00000 2.06843 R15 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R16 2.06915 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R17 2.06288 0.00000 0.00000 0.00000 0.00000 2.06288 R18 2.64574 -0.00000 -0.00000 -0.00000 -0.00000 2.64574 R19 2.04568 -0.00000 -0.00000 -0.00000 -0.00000 2.04568 R20 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R21 2.82673 0.00000 0.00000 0.00000 0.00000 2.82673 R22 2.62693 -0.00000 -0.00000 -0.00000 -0.00000 2.62693 R23 2.04581 0.00000 0.00000 0.00000 0.00000 2.04581 R24 2.04916 0.00000 0.00000 0.00000 0.00000 2.04917 R25 2.86599 0.00000 -0.00000 0.00000 0.00000 2.86599 R26 2.29910 -0.00000 0.00000 -0.00000 -0.00000 2.29910 R27 2.05565 0.00000 0.00000 0.00000 0.00000 2.05565 R28 2.06561 -0.00000 -0.00000 -0.00000 -0.00000 2.06561 R29 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 A1 2.11518 -0.00000 0.00000 0.00000 0.00000 2.11518 A2 2.08402 0.00000 -0.00000 0.00000 -0.00000 2.08402 A3 2.08396 -0.00000 0.00000 -0.00000 -0.00000 2.08396 A4 2.10383 0.00000 -0.00001 0.00002 0.00001 2.10384 A5 2.05861 -0.00000 0.00000 -0.00000 -0.00000 2.05861 A6 2.12073 -0.00000 0.00001 -0.00002 -0.00001 2.12072 A7 2.00237 -0.00001 -0.00002 -0.00002 -0.00004 2.00233 A8 1.89890 0.00001 0.00000 0.00005 0.00005 1.89895 A9 1.91159 0.00000 0.00001 -0.00002 -0.00000 1.91159 A10 1.88910 -0.00000 -0.00003 0.00002 -0.00002 1.88909 A11 1.89748 0.00000 0.00003 -0.00003 -0.00000 1.89748 A12 1.85900 -0.00000 0.00001 0.00001 0.00001 1.85901 A13 1.92279 0.00000 0.00000 -0.00000 0.00000 1.92280 A14 1.95681 -0.00000 0.00001 -0.00001 -0.00001 1.95680 A15 1.87543 -0.00000 -0.00002 -0.00000 -0.00002 1.87541 A16 1.93748 0.00000 -0.00000 0.00000 -0.00000 1.93748 A17 1.88437 0.00000 0.00001 0.00000 0.00002 1.88438 A18 1.88403 0.00000 -0.00001 0.00001 0.00001 1.88404 A19 1.93854 0.00000 -0.00000 0.00001 0.00000 1.93854 A20 1.94612 0.00000 0.00000 0.00001 0.00001 1.94613 A21 1.93620 -0.00000 0.00000 -0.00001 -0.00001 1.93619 A22 1.88240 -0.00000 -0.00000 -0.00000 -0.00000 1.88240 A23 1.87760 -0.00000 -0.00000 -0.00000 -0.00000 1.87760 A24 1.88017 0.00000 0.00000 0.00000 0.00000 1.88018 A25 1.93373 -0.00000 0.00000 -0.00001 -0.00001 1.93371 A26 1.93408 0.00000 0.00000 0.00000 0.00001 1.93408 A27 1.95175 0.00000 -0.00000 0.00001 0.00000 1.95175 A28 1.87761 0.00000 -0.00000 0.00000 0.00000 1.87761 A29 1.88131 0.00000 -0.00000 0.00001 0.00001 1.88131 A30 1.88259 -0.00000 0.00000 -0.00001 -0.00000 1.88259 A31 2.10580 0.00000 -0.00000 0.00000 0.00000 2.10581 A32 2.11204 -0.00000 -0.00000 -0.00000 -0.00000 2.11204 A33 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 A34 2.06720 -0.00000 0.00000 -0.00000 -0.00000 2.06719 A35 2.07259 0.00000 -0.00000 0.00000 0.00000 2.07259 A36 2.14340 -0.00000 0.00000 -0.00000 -0.00000 2.14339 A37 2.10539 0.00000 0.00000 0.00000 0.00000 2.10539 A38 2.10152 -0.00000 -0.00000 -0.00000 -0.00000 2.10152 A39 2.07628 0.00000 -0.00000 0.00000 0.00000 2.07628 A40 2.11417 0.00000 -0.00000 0.00000 0.00000 2.11417 A41 2.08447 -0.00000 0.00000 -0.00001 -0.00000 2.08447 A42 2.08454 0.00000 -0.00000 0.00000 0.00000 2.08454 A43 2.07641 0.00000 -0.00000 0.00000 0.00000 2.07641 A44 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A45 2.09953 0.00000 0.00000 0.00000 0.00000 2.09954 A46 1.89692 0.00000 -0.00000 0.00000 0.00000 1.89692 A47 1.93677 0.00000 -0.00000 0.00000 0.00000 1.93677 A48 1.93641 -0.00000 -0.00000 -0.00000 -0.00000 1.93641 A49 1.90942 -0.00000 0.00000 0.00000 0.00000 1.90942 A50 1.90932 -0.00000 -0.00000 -0.00000 -0.00000 1.90932 A51 1.87476 0.00000 0.00000 0.00000 0.00000 1.87476 D1 3.13034 -0.00000 -0.00005 -0.00001 -0.00006 3.13029 D2 -0.00584 0.00000 -0.00001 0.00003 0.00002 -0.00582 D3 -0.01822 -0.00000 -0.00005 -0.00005 -0.00009 -0.01831 D4 3.12878 -0.00000 -0.00001 -0.00001 -0.00002 3.12877 D5 0.00223 -0.00000 0.00000 -0.00002 -0.00002 0.00221 D6 3.13837 -0.00000 0.00001 -0.00001 -0.00001 3.13837 D7 -3.13239 0.00000 0.00000 0.00002 0.00002 -3.13237 D8 0.00375 0.00000 0.00001 0.00002 0.00003 0.00378 D9 -1.28604 0.00000 0.00014 -0.00002 0.00012 -1.28592 D10 0.83247 -0.00000 0.00009 0.00002 0.00011 0.83258 D11 2.85807 0.00000 0.00011 0.00005 0.00016 2.85823 D12 1.84995 -0.00000 0.00010 -0.00006 0.00004 1.84999 D13 -2.31473 -0.00000 0.00005 -0.00002 0.00003 -2.31469 D14 -0.28913 0.00000 0.00007 0.00001 0.00008 -0.28905 D15 0.00506 -0.00000 0.00000 -0.00002 -0.00001 0.00504 D16 -3.13321 -0.00000 0.00002 -0.00003 -0.00001 -3.13323 D17 -3.13107 0.00000 0.00004 0.00002 0.00006 -3.13101 D18 0.01384 0.00000 0.00006 0.00001 0.00006 0.01391 D19 3.00274 0.00000 0.00011 0.00005 0.00016 3.00289 D20 -1.11341 0.00000 0.00011 0.00004 0.00015 -1.11325 D21 0.95400 0.00000 0.00010 0.00005 0.00015 0.95415 D22 0.87888 0.00000 0.00014 -0.00001 0.00013 0.87901 D23 3.04592 0.00000 0.00015 -0.00002 0.00013 3.04605 D24 -1.16986 -0.00000 0.00013 -0.00001 0.00012 -1.16974 D25 -1.13378 0.00000 0.00014 -0.00001 0.00012 -1.13365 D26 1.03327 -0.00000 0.00014 -0.00002 0.00012 1.03339 D27 3.10067 -0.00000 0.00013 -0.00001 0.00011 3.10079 D28 -3.11032 -0.00000 -0.00002 0.00002 0.00000 -3.11031 D29 -1.01022 -0.00000 -0.00002 0.00002 0.00001 -1.01021 D30 1.08547 -0.00000 -0.00001 0.00002 0.00001 1.08548 D31 0.99471 0.00000 -0.00003 0.00004 0.00001 0.99472 D32 3.09480 0.00000 -0.00003 0.00004 0.00001 3.09482 D33 -1.09269 0.00000 -0.00003 0.00004 0.00001 -1.09268 D34 -1.06713 -0.00000 -0.00003 0.00002 -0.00001 -1.06713 D35 1.03297 -0.00000 -0.00003 0.00002 -0.00001 1.03297 D36 3.12866 -0.00000 -0.00002 0.00002 -0.00000 3.12866 D37 3.11393 -0.00000 -0.00002 0.00000 -0.00002 3.11391 D38 -1.08638 -0.00000 -0.00003 -0.00000 -0.00003 -1.08641 D39 1.01472 -0.00000 -0.00002 -0.00000 -0.00003 1.01469 D40 -1.01041 -0.00000 -0.00002 -0.00001 -0.00003 -1.01044 D41 1.07246 -0.00000 -0.00002 -0.00001 -0.00003 1.07243 D42 -3.10963 -0.00000 -0.00001 -0.00001 -0.00003 -3.10966 D43 1.05162 0.00000 -0.00000 0.00000 -0.00000 1.05162 D44 3.13449 0.00000 -0.00001 0.00000 -0.00000 3.13449 D45 -1.04760 0.00000 -0.00000 -0.00000 -0.00000 -1.04760 D46 0.00227 0.00000 0.00001 -0.00001 0.00000 0.00227 D47 3.13990 0.00000 -0.00001 0.00004 0.00003 3.13994 D48 -3.13402 -0.00000 0.00001 -0.00001 -0.00001 -3.13402 D49 0.00361 0.00000 -0.00001 0.00004 0.00002 0.00364 D50 -0.00304 0.00000 -0.00002 0.00002 0.00000 -0.00304 D51 3.13647 0.00000 -0.00001 0.00002 0.00001 3.13648 D52 -3.14050 -0.00000 0.00000 -0.00003 -0.00003 -3.14053 D53 -0.00099 -0.00000 0.00001 -0.00004 -0.00002 -0.00101 D54 -3.13745 0.00000 0.00002 -0.00001 0.00001 -3.13745 D55 0.00446 -0.00000 0.00001 -0.00002 -0.00000 0.00445 D56 -0.00000 0.00000 -0.00000 0.00004 0.00004 0.00003 D57 -3.14128 0.00000 -0.00001 0.00004 0.00003 -3.14125 D58 -0.00067 -0.00000 0.00001 -0.00001 0.00000 -0.00067 D59 3.13760 0.00000 -0.00000 0.00001 0.00000 3.13760 D60 -3.14022 -0.00000 -0.00000 -0.00000 -0.00000 -3.14022 D61 -0.00194 -0.00000 -0.00002 0.00001 -0.00000 -0.00195 D62 -3.13961 -0.00000 -0.00000 0.00002 0.00002 -3.13960 D63 -1.03925 0.00000 -0.00000 0.00002 0.00002 -1.03923 D64 1.04356 0.00000 -0.00000 0.00002 0.00002 1.04358 D65 0.00166 0.00000 0.00000 0.00002 0.00003 0.00169 D66 2.10203 0.00000 0.00000 0.00003 0.00003 2.10206 D67 -2.09835 0.00000 0.00000 0.00003 0.00003 -2.09832 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000725 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-1.692233D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.401 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3838 -DE/DX = 0.0 ! ! R3 R(1,27) 1.0849 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5092 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3953 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5473 -DE/DX = 0.0 ! ! R7 R(3,28) 1.095 -DE/DX = 0.0 ! ! R8 R(3,29) 1.095 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5322 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5316 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0965 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0927 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0931 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0946 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0927 -DE/DX = 0.0 ! ! R16 R(9,11) 1.0949 -DE/DX = 0.0 ! ! R17 R(9,12) 1.0916 -DE/DX = 0.0 ! ! R18 R(14,15) 1.4001 -DE/DX = 0.0 ! ! R19 R(14,26) 1.0825 -DE/DX = 0.0 ! ! R20 R(15,16) 1.3968 -DE/DX = 0.0 ! ! R21 R(15,20) 1.4958 -DE/DX = 0.0 ! ! R22 R(16,17) 1.3901 -DE/DX = 0.0 ! ! R23 R(16,19) 1.0826 -DE/DX = 0.0 ! ! R24 R(17,18) 1.0844 -DE/DX = 0.0 ! ! R25 R(20,21) 1.5166 -DE/DX = 0.0 ! ! R26 R(20,25) 1.2166 -DE/DX = 0.0 ! ! R27 R(21,22) 1.0878 -DE/DX = 0.0 ! ! R28 R(21,23) 1.0931 -DE/DX = 0.0 ! ! R29 R(21,24) 1.0931 -DE/DX = 0.0 ! ! A1 A(2,1,14) 121.1907 -DE/DX = 0.0 ! ! A2 A(2,1,27) 119.4058 -DE/DX = 0.0 ! ! A3 A(14,1,27) 119.4023 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.5404 -DE/DX = 0.0 ! ! A5 A(1,2,17) 117.9499 -DE/DX = 0.0 ! ! A6 A(3,2,17) 121.5089 -DE/DX = 0.0 ! ! A7 A(2,3,4) 114.7276 -DE/DX = 0.0 ! ! A8 A(2,3,28) 108.799 -DE/DX = 0.0 ! ! A9 A(2,3,29) 109.5263 -DE/DX = 0.0 ! ! A10 A(4,3,28) 108.2376 -DE/DX = 0.0 ! ! A11 A(4,3,29) 108.7178 -DE/DX = 0.0 ! ! A12 A(28,3,29) 106.5127 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.168 -DE/DX = 0.0 ! ! A14 A(3,4,9) 112.1167 -DE/DX = 0.0 ! ! A15 A(3,4,13) 107.4544 -DE/DX = 0.0 ! ! A16 A(5,4,9) 111.0092 -DE/DX = 0.0 ! ! A17 A(5,4,13) 107.9662 -DE/DX = 0.0 ! ! A18 A(9,4,13) 107.9472 -DE/DX = 0.0 ! ! A19 A(4,5,6) 111.0701 -DE/DX = 0.0 ! ! A20 A(4,5,7) 111.5046 -DE/DX = 0.0 ! ! A21 A(4,5,8) 110.936 -DE/DX = 0.0 ! ! A22 A(6,5,7) 107.8536 -DE/DX = 0.0 ! ! A23 A(6,5,8) 107.5787 -DE/DX = 0.0 ! ! A24 A(7,5,8) 107.7261 -DE/DX = 0.0 ! ! A25 A(4,9,10) 110.7945 -DE/DX = 0.0 ! ! A26 A(4,9,11) 110.8144 -DE/DX = 0.0 ! ! A27 A(4,9,12) 111.8269 -DE/DX = 0.0 ! ! A28 A(10,9,11) 107.5791 -DE/DX = 0.0 ! ! A29 A(10,9,12) 107.7909 -DE/DX = 0.0 ! ! A30 A(11,9,12) 107.8647 -DE/DX = 0.0 ! ! A31 A(1,14,15) 120.6537 -DE/DX = 0.0 ! ! A32 A(1,14,26) 121.0111 -DE/DX = 0.0 ! ! A33 A(15,14,26) 118.3344 -DE/DX = 0.0 ! ! A34 A(14,15,16) 118.4416 -DE/DX = 0.0 ! ! A35 A(14,15,20) 118.7505 -DE/DX = 0.0 ! ! A36 A(16,15,20) 122.8075 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.6299 -DE/DX = 0.0 ! ! A38 A(15,16,19) 120.4081 -DE/DX = 0.0 ! ! A39 A(17,16,19) 118.9618 -DE/DX = 0.0 ! ! A40 A(2,17,16) 121.1331 -DE/DX = 0.0 ! ! A41 A(2,17,18) 119.4313 -DE/DX = 0.0 ! ! A42 A(16,17,18) 119.4353 -DE/DX = 0.0 ! ! A43 A(15,20,21) 118.9695 -DE/DX = 0.0 ! ! A44 A(15,20,25) 120.736 -DE/DX = 0.0 ! ! A45 A(21,20,25) 120.2944 -DE/DX = 0.0 ! ! A46 A(20,21,22) 108.6858 -DE/DX = 0.0 ! ! A47 A(20,21,23) 110.9688 -DE/DX = 0.0 ! ! A48 A(20,21,24) 110.9481 -DE/DX = 0.0 ! ! A49 A(22,21,23) 109.4018 -DE/DX = 0.0 ! ! A50 A(22,21,24) 109.396 -DE/DX = 0.0 ! ! A51 A(23,21,24) 107.4159 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 179.3555 -DE/DX = 0.0 ! ! D2 D(14,1,2,17) -0.3346 -DE/DX = 0.0 ! ! D3 D(27,1,2,3) -1.0439 -DE/DX = 0.0 ! ! D4 D(27,1,2,17) 179.2661 -DE/DX = 0.0 ! ! D5 D(2,1,14,15) 0.1277 -DE/DX = 0.0 ! ! D6 D(2,1,14,26) 179.8156 -DE/DX = 0.0 ! ! D7 D(27,1,14,15) -179.4729 -DE/DX = 0.0 ! ! D8 D(27,1,14,26) 0.2149 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -73.6846 -DE/DX = 0.0 ! ! D10 D(1,2,3,28) 47.697 -DE/DX = 0.0 ! ! D11 D(1,2,3,29) 163.7554 -DE/DX = 0.0 ! ! D12 D(17,2,3,4) 105.9943 -DE/DX = 0.0 ! ! D13 D(17,2,3,28) -132.6241 -DE/DX = 0.0 ! ! D14 D(17,2,3,29) -16.5657 -DE/DX = 0.0 ! ! D15 D(1,2,17,16) 0.2898 -DE/DX = 0.0 ! ! D16 D(1,2,17,18) -179.5199 -DE/DX = 0.0 ! ! D17 D(3,2,17,16) -179.3971 -DE/DX = 0.0 ! ! D18 D(3,2,17,18) 0.7932 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 172.0441 -DE/DX = 0.0 ! ! D20 D(2,3,4,9) -63.7936 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) 54.6602 -DE/DX = 0.0 ! ! D22 D(28,3,4,5) 50.3561 -DE/DX = 0.0 ! ! D23 D(28,3,4,9) 174.5184 -DE/DX = 0.0 ! ! D24 D(28,3,4,13) -67.0278 -DE/DX = 0.0 ! ! D25 D(29,3,4,5) -64.9605 -DE/DX = 0.0 ! ! D26 D(29,3,4,9) 59.2018 -DE/DX = 0.0 ! ! D27 D(29,3,4,13) 177.6556 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -178.208 -DE/DX = 0.0 ! ! D29 D(3,4,5,7) -57.8812 -DE/DX = 0.0 ! ! D30 D(3,4,5,8) 62.1928 -DE/DX = 0.0 ! ! D31 D(9,4,5,6) 56.9924 -DE/DX = 0.0 ! ! D32 D(9,4,5,7) 177.3192 -DE/DX = 0.0 ! ! D33 D(9,4,5,8) -62.6068 -DE/DX = 0.0 ! ! D34 D(13,4,5,6) -61.1418 -DE/DX = 0.0 ! ! D35 D(13,4,5,7) 59.185 -DE/DX = 0.0 ! ! D36 D(13,4,5,8) 179.259 -DE/DX = 0.0 ! ! D37 D(3,4,9,10) 178.4153 -DE/DX = 0.0 ! ! D38 D(3,4,9,11) -62.2449 -DE/DX = 0.0 ! ! D39 D(3,4,9,12) 58.1389 -DE/DX = 0.0 ! ! D40 D(5,4,9,10) -57.8922 -DE/DX = 0.0 ! ! D41 D(5,4,9,11) 61.4476 -DE/DX = 0.0 ! ! D42 D(5,4,9,12) -178.1685 -DE/DX = 0.0 ! ! D43 D(13,4,9,10) 60.2535 -DE/DX = 0.0 ! ! D44 D(13,4,9,11) 179.5933 -DE/DX = 0.0 ! ! D45 D(13,4,9,12) -60.0228 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) 0.13 -DE/DX = 0.0 ! ! D47 D(1,14,15,20) 179.9031 -DE/DX = 0.0 ! ! D48 D(26,14,15,16) -179.566 -DE/DX = 0.0 ! ! D49 D(26,14,15,20) 0.2071 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) -0.1742 -DE/DX = 0.0 ! ! D51 D(14,15,16,19) 179.7067 -DE/DX = 0.0 ! ! D52 D(20,15,16,17) -179.9376 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) -0.0566 -DE/DX = 0.0 ! ! D54 D(14,15,20,21) -179.7628 -DE/DX = 0.0 ! ! D55 D(14,15,20,25) 0.2554 -DE/DX = 0.0 ! ! D56 D(16,15,20,21) -0.0001 -DE/DX = 0.0 ! ! D57 D(16,15,20,25) -179.9819 -DE/DX = 0.0 ! ! D58 D(15,16,17,2) -0.0384 -DE/DX = 0.0 ! ! D59 D(15,16,17,18) 179.7712 -DE/DX = 0.0 ! ! D60 D(19,16,17,2) -179.9211 -DE/DX = 0.0 ! ! D61 D(19,16,17,18) -0.1114 -DE/DX = 0.0 ! ! D62 D(15,20,21,22) -179.8866 -DE/DX = 0.0 ! ! D63 D(15,20,21,23) -59.5447 -DE/DX = 0.0 ! ! D64 D(15,20,21,24) 59.7914 -DE/DX = 0.0 ! ! D65 D(25,20,21,22) 0.0953 -DE/DX = 0.0 ! ! D66 D(25,20,21,23) 120.4372 -DE/DX = 0.0 ! ! D67 D(25,20,21,24) -120.2267 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001634 0.020823 -0.006888 2 6 0 0.004389 0.002423 1.393951 3 6 0 1.305717 0.001457 2.158353 4 6 0 2.073163 -1.341756 2.128047 5 6 0 3.458360 -1.173124 2.760841 6 1 0 4.025720 -2.106067 2.718706 7 1 0 4.041454 -0.402906 2.249397 8 1 0 3.375022 -0.884142 3.813278 9 6 0 1.291211 -2.468169 2.810361 10 1 0 1.839503 -3.411575 2.752079 11 1 0 1.130673 -2.243897 3.870000 12 1 0 0.313943 -2.621287 2.348673 13 1 0 2.213183 -1.616862 1.075945 14 6 0 -1.183366 0.008629 -0.721446 15 6 0 -2.416302 -0.019894 -0.058696 16 6 0 -2.420623 -0.032909 1.338022 17 6 0 -1.226799 -0.021467 2.050105 18 1 0 -1.252812 -0.028139 3.134144 19 1 0 -3.355911 -0.050156 1.882957 20 6 0 -3.670911 -0.029934 -0.873183 21 6 0 -5.009302 -0.055318 -0.160313 22 1 0 -5.801277 -0.061548 -0.906000 23 1 0 -5.098942 -0.942423 0.472004 24 1 0 -5.125077 0.819407 0.484895 25 8 0 -3.623173 -0.018320 -2.088822 26 1 0 -1.182159 0.025894 -1.803838 27 1 0 0.945426 0.051655 -0.541072 28 1 0 1.957957 0.778185 1.745648 29 1 0 1.117497 0.275140 3.201708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400962 0.000000 3 C 2.527702 1.509227 0.000000 4 C 3.271972 2.574012 1.547291 0.000000 5 C 4.586370 3.896179 2.525173 1.532200 0.000000 6 H 5.305261 4.729884 3.486269 2.178424 1.092729 7 H 4.646560 4.146561 2.766957 2.184110 1.093074 8 H 5.176136 4.242677 2.793758 2.178130 1.094568 9 C 3.974290 3.125052 2.554286 1.531603 2.525099 10 H 4.771899 4.107011 3.505171 2.174435 2.762506 11 H 4.629680 3.527787 2.828778 2.176360 2.791937 12 H 3.553442 2.809123 2.810449 2.186488 3.486319 13 H 2.957277 2.757169 2.148035 1.096452 2.141552 14 C 1.383823 2.426047 3.806420 4.533004 5.921864 15 C 2.418833 2.823194 4.332342 5.165700 6.617505 16 C 2.771100 2.425914 3.815722 4.746718 6.155237 17 C 2.396259 1.395326 2.534932 3.555135 4.876697 18 H 3.382619 2.147035 2.738451 3.714825 4.862662 19 H 3.853525 3.396102 4.670041 5.585977 6.961754 20 C 3.773675 4.318423 5.827351 6.612310 8.083286 21 C 5.013862 5.249397 6.727474 7.553332 9.026845 22 H 5.872730 6.244968 7.739741 8.535290 10.021087 23 H 5.212777 5.271310 6.689868 7.371637 8.861118 24 H 5.211790 5.273070 6.695119 7.693194 9.100851 25 O 4.180336 5.028851 6.506370 7.209834 8.660307 26 H 2.151841 3.410909 4.678577 5.284629 6.618787 27 H 1.084918 2.152274 2.723825 3.215211 4.326378 28 H 2.733529 2.131179 1.095010 2.157232 2.662598 29 H 3.406598 2.140413 1.094951 2.163423 2.787736 6 7 8 9 10 6 H 0.000000 7 H 1.766708 0.000000 8 H 1.764822 1.766761 0.000000 9 C 2.759902 3.484800 2.803079 0.000000 10 H 2.546569 3.762097 3.141956 1.092720 0.000000 11 H 3.118617 3.806343 2.624739 1.094945 1.765123 12 H 3.765590 4.338826 3.812211 1.091629 1.764830 13 H 2.494649 2.488625 3.062636 2.140784 2.483961 14 C 6.590991 6.024451 6.491507 4.973100 5.735931 15 C 7.318861 6.868523 7.019868 5.288780 6.125017 16 C 6.910833 6.536508 6.359324 4.677177 5.618151 17 C 5.690478 5.285802 5.002974 3.592313 4.624695 18 H 5.687993 5.380750 4.755083 3.539863 4.599567 19 H 7.708029 7.414831 7.051747 5.320019 6.248746 20 C 8.743576 8.328877 8.505161 6.643504 7.412333 21 C 9.701853 9.372497 9.315217 7.371786 8.164106 22 H 10.671852 10.341779 10.351459 8.361014 9.109651 23 H 9.468959 9.327220 9.109093 6.973512 7.709570 24 H 9.863336 9.414500 9.286113 7.575269 8.458528 25 O 9.272356 8.815586 9.195606 7.359003 8.049182 26 H 7.219464 6.625610 7.290271 5.799029 6.457787 27 H 4.976960 4.192700 5.073364 4.207278 4.861912 28 H 3.679863 2.447386 3.007740 3.480944 4.310571 29 H 3.789618 3.148995 2.610436 2.776522 3.783561 11 12 13 14 15 11 H 0.000000 12 H 1.767458 0.000000 13 H 3.061330 2.497162 0.000000 14 C 5.613379 4.310919 4.172455 0.000000 15 C 5.741243 4.474026 5.026912 1.400066 0.000000 16 C 4.889896 3.898586 4.904054 2.402902 1.396785 17 C 3.716030 3.036790 3.915067 2.772055 2.421149 18 H 3.336475 3.129872 4.332821 3.856391 3.398235 19 H 5.374967 4.505045 5.841287 3.392097 2.157266 20 C 7.103141 5.742345 6.398437 2.492467 1.495839 21 C 7.663719 6.419980 7.492066 3.867396 2.595233 22 H 8.696249 7.385193 8.401111 4.622130 3.489658 23 H 7.214451 5.969907 7.367956 4.202447 2.886045 24 H 7.744493 6.700372 7.754663 4.201156 2.887452 25 O 7.941020 6.478247 6.828919 2.796981 2.361769 26 H 6.534032 5.146769 4.745539 1.082529 2.137925 27 H 4.976085 3.986730 2.646866 2.136853 3.396913 28 H 3.785531 3.823981 2.499978 4.067761 4.798617 29 H 2.606211 3.124526 3.049437 4.555890 4.817158 16 17 18 19 20 16 C 0.000000 17 C 1.390111 0.000000 18 H 2.142396 1.084371 0.000000 19 H 1.082596 2.135855 2.447239 0.000000 20 C 2.540208 3.810429 4.680371 2.774156 0.000000 21 C 2.991115 4.381144 4.996539 2.628437 1.516615 22 H 4.057742 5.446651 6.083783 3.709208 2.130853 23 H 2.958140 4.281595 4.766091 2.413521 2.163662 24 H 2.961138 4.284101 4.767734 2.416747 2.163413 25 O 3.631749 4.782608 5.735685 3.980888 1.216632 26 H 3.377652 3.854492 4.938782 4.280588 2.657653 27 H 3.855960 3.382027 4.283203 4.938398 4.628987 28 H 4.471688 3.297697 3.589863 5.379795 6.260630 29 H 4.010799 2.628666 2.390587 4.675072 6.294970 21 22 23 24 25 21 C 0.000000 22 H 1.087802 0.000000 23 H 1.093075 1.779918 0.000000 24 H 1.093087 1.779864 1.762070 0.000000 25 O 2.375263 2.478926 3.096723 3.095404 0.000000 26 H 4.165909 4.706380 4.632308 4.627588 2.457991 27 H 5.967848 6.757513 6.208775 6.204277 4.824160 28 H 7.271184 8.242700 7.374448 7.194482 6.818108 29 H 6.996431 8.053325 6.897670 6.829862 7.109836 26 27 28 29 26 H 0.000000 27 H 2.474239 0.000000 28 H 4.798449 2.604256 0.000000 29 H 5.514165 3.753392 1.754861 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 0.186683 -1.261517 -0.251055 2 6 0 0.843830 -0.077279 -0.609430 3 6 0 2.328182 -0.076285 -0.882313 4 6 0 3.217921 -0.202013 0.377317 5 6 0 4.683730 -0.388868 -0.027804 6 1 0 5.321671 -0.510969 0.850934 7 1 0 4.815013 -1.269292 -0.662177 8 1 0 5.049662 0.480063 -0.583801 9 6 0 3.056799 0.995144 1.318944 10 1 0 3.672546 0.871037 2.213086 11 1 0 3.370597 1.921833 0.827332 12 1 0 2.021622 1.121219 1.641698 13 1 0 2.898847 -1.101605 0.916886 14 6 0 -1.171259 -1.275297 0.014970 15 6 0 -1.927332 -0.100030 -0.070382 16 6 0 -1.279195 1.083113 -0.432458 17 6 0 0.085384 1.090594 -0.697561 18 1 0 0.568163 2.019371 -0.980683 19 1 0 -1.833901 2.009325 -0.512747 20 6 0 -3.392504 -0.164108 0.224062 21 6 0 -4.217288 1.104981 0.127805 22 1 0 -5.249884 0.869177 0.375706 23 1 0 -3.843641 1.867484 0.816129 24 1 0 -4.172759 1.524462 -0.880606 25 8 0 -3.918521 -1.215687 0.536599 26 1 0 -1.676665 -2.192613 0.288769 27 1 0 0.751357 -2.185697 -0.187167 28 1 0 2.564203 -0.908988 -1.553094 29 1 0 2.601634 0.840079 -1.415622 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2607998 0.3336023 0.3156637 ********************************************************************** 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 -- -19.11007 -10.26252 -10.19542 -10.18996 -10.18721 Alpha occ. eigenvalues -- -10.18404 -10.18307 -10.18274 -10.18145 -10.17944 Alpha occ. eigenvalues -- -10.17450 -10.16382 -10.16111 -1.04425 -0.87651 Alpha occ. eigenvalues -- -0.82335 -0.78170 -0.76181 -0.74251 -0.69532 Alpha occ. eigenvalues -- -0.69132 -0.62423 -0.61678 -0.57137 -0.56114 Alpha occ. eigenvalues -- -0.50796 -0.48610 -0.47144 -0.46067 -0.45144 Alpha occ. eigenvalues -- -0.44934 -0.44695 -0.43410 -0.42642 -0.41588 Alpha occ. eigenvalues -- -0.39514 -0.39280 -0.38685 -0.38198 -0.36920 Alpha occ. eigenvalues -- -0.36113 -0.35232 -0.34081 -0.33749 -0.33370 Alpha occ. eigenvalues -- -0.26885 -0.25903 -0.25706 Alpha virt. eigenvalues -- -0.06549 -0.02492 -0.00494 0.00442 0.01283 Alpha virt. eigenvalues -- 0.01526 0.02303 0.02986 0.03436 0.04172 Alpha virt. eigenvalues -- 0.04390 0.04567 0.04959 0.05745 0.06213 Alpha virt. eigenvalues -- 0.06653 0.06954 0.07924 0.08498 0.08623 Alpha virt. eigenvalues -- 0.09061 0.09590 0.09753 0.10433 0.10796 Alpha virt. eigenvalues -- 0.11163 0.11954 0.12439 0.12908 0.13632 Alpha virt. eigenvalues -- 0.13865 0.14781 0.15024 0.15207 0.15620 Alpha virt. eigenvalues -- 0.16225 0.16768 0.16987 0.18027 0.18186 Alpha virt. eigenvalues -- 0.18937 0.19225 0.19270 0.19817 0.20198 Alpha virt. eigenvalues -- 0.20208 0.21009 0.21222 0.21617 0.21814 Alpha virt. eigenvalues -- 0.22091 0.22552 0.22876 0.23129 0.23608 Alpha virt. eigenvalues -- 0.24052 0.24313 0.25113 0.25637 0.25901 Alpha virt. eigenvalues -- 0.26747 0.27357 0.27611 0.27815 0.28313 Alpha virt. eigenvalues -- 0.28970 0.29452 0.30082 0.30499 0.31100 Alpha virt. eigenvalues -- 0.31384 0.31781 0.33380 0.33793 0.33851 Alpha virt. eigenvalues -- 0.35688 0.36496 0.37634 0.37960 0.39635 Alpha virt. eigenvalues -- 0.41045 0.41606 0.41887 0.42192 0.44066 Alpha virt. eigenvalues -- 0.45808 0.46465 0.46607 0.47793 0.48912 Alpha virt. eigenvalues -- 0.49930 0.50861 0.50997 0.51930 0.52398 Alpha virt. eigenvalues -- 0.52797 0.53279 0.53552 0.55042 0.55391 Alpha virt. eigenvalues -- 0.56061 0.56538 0.57349 0.58111 0.58996 Alpha virt. eigenvalues -- 0.59878 0.60142 0.60808 0.61541 0.61893 Alpha virt. eigenvalues -- 0.62504 0.62620 0.63650 0.64400 0.64951 Alpha virt. eigenvalues -- 0.65620 0.66329 0.66529 0.68238 0.68302 Alpha virt. eigenvalues -- 0.68716 0.69574 0.70149 0.70344 0.70644 Alpha virt. eigenvalues -- 0.71404 0.71980 0.72960 0.73600 0.74026 Alpha virt. eigenvalues -- 0.75677 0.76402 0.76710 0.77334 0.78245 Alpha virt. eigenvalues -- 0.78940 0.79573 0.81563 0.81797 0.82534 Alpha virt. eigenvalues -- 0.82948 0.84078 0.85042 0.85344 0.86516 Alpha virt. eigenvalues -- 0.87037 0.87763 0.88578 0.90814 0.93254 Alpha virt. eigenvalues -- 0.93864 0.96487 0.97003 0.98493 0.98844 Alpha virt. eigenvalues -- 0.99986 1.01257 1.01904 1.05219 1.05664 Alpha virt. eigenvalues -- 1.06003 1.07053 1.08822 1.10435 1.11528 Alpha virt. eigenvalues -- 1.12440 1.12869 1.13640 1.15190 1.17557 Alpha virt. eigenvalues -- 1.18149 1.18739 1.20582 1.21021 1.21171 Alpha virt. eigenvalues -- 1.22502 1.23015 1.24518 1.26243 1.27570 Alpha virt. eigenvalues -- 1.28197 1.28397 1.30368 1.30564 1.32014 Alpha virt. eigenvalues -- 1.33312 1.33917 1.34606 1.35848 1.36775 Alpha virt. eigenvalues -- 1.37890 1.38340 1.39766 1.41161 1.42376 Alpha virt. eigenvalues -- 1.44641 1.44984 1.46499 1.48931 1.48980 Alpha virt. eigenvalues -- 1.51732 1.52653 1.53115 1.54047 1.58212 Alpha virt. eigenvalues -- 1.64513 1.64826 1.65286 1.66652 1.69794 Alpha virt. eigenvalues -- 1.71684 1.72219 1.74571 1.75117 1.76015 Alpha virt. eigenvalues -- 1.78172 1.78957 1.80260 1.81882 1.83922 Alpha virt. eigenvalues -- 1.86047 1.87747 1.88065 1.90101 1.93468 Alpha virt. eigenvalues -- 1.96507 1.97366 1.98031 1.99798 2.02188 Alpha virt. eigenvalues -- 2.05405 2.07847 2.12030 2.12827 2.14112 Alpha virt. eigenvalues -- 2.19186 2.21248 2.22278 2.23565 2.25187 Alpha virt. eigenvalues -- 2.25559 2.28487 2.29904 2.30638 2.32283 Alpha virt. eigenvalues -- 2.33772 2.34739 2.37242 2.37708 2.38061 Alpha virt. eigenvalues -- 2.38959 2.39516 2.41187 2.42072 2.45308 Alpha virt. eigenvalues -- 2.47236 2.48974 2.51860 2.54987 2.56426 Alpha virt. eigenvalues -- 2.58938 2.62908 2.63818 2.65335 2.65715 Alpha virt. eigenvalues -- 2.68188 2.69027 2.70948 2.74060 2.75238 Alpha virt. eigenvalues -- 2.75754 2.76277 2.78299 2.78844 2.80486 Alpha virt. eigenvalues -- 2.81491 2.83929 2.87239 2.88405 2.89638 Alpha virt. eigenvalues -- 2.90887 2.92334 2.93001 2.94023 2.98211 Alpha virt. eigenvalues -- 3.01120 3.02942 3.05225 3.09012 3.10808 Alpha virt. eigenvalues -- 3.11341 3.12778 3.13614 3.15120 3.17270 Alpha virt. eigenvalues -- 3.17651 3.21674 3.22982 3.24040 3.27902 Alpha virt. eigenvalues -- 3.28593 3.30237 3.30680 3.30726 3.31314 Alpha virt. eigenvalues -- 3.34318 3.34771 3.35760 3.36743 3.36966 Alpha virt. eigenvalues -- 3.39032 3.41329 3.42531 3.43658 3.46057 Alpha virt. eigenvalues -- 3.47278 3.48352 3.48954 3.50170 3.50669 Alpha virt. eigenvalues -- 3.52115 3.52438 3.54858 3.55244 3.56268 Alpha virt. eigenvalues -- 3.56832 3.59927 3.61107 3.63065 3.63296 Alpha virt. eigenvalues -- 3.63621 3.64009 3.65143 3.65916 3.67473 Alpha virt. eigenvalues -- 3.68058 3.71107 3.71924 3.73267 3.74132 Alpha virt. eigenvalues -- 3.75895 3.77759 3.78978 3.80682 3.83028 Alpha virt. eigenvalues -- 3.84227 3.86884 3.87528 3.88630 3.92340 Alpha virt. eigenvalues -- 3.94388 3.95423 3.98702 4.05149 4.06873 Alpha virt. eigenvalues -- 4.10814 4.11350 4.16819 4.19004 4.19589 Alpha virt. eigenvalues -- 4.21513 4.23774 4.24745 4.27270 4.28008 Alpha virt. eigenvalues -- 4.30437 4.34419 4.36749 4.40448 4.49874 Alpha virt. eigenvalues -- 4.52061 4.55748 4.68058 4.70385 4.82207 Alpha virt. eigenvalues -- 4.95682 5.08530 5.30805 5.40760 6.05660 Alpha virt. eigenvalues -- 6.82151 6.88170 7.05705 7.25510 7.30130 Alpha virt. eigenvalues -- 23.69064 23.84403 23.93937 23.97383 24.00415 Alpha virt. eigenvalues -- 24.03781 24.04079 24.06772 24.14489 24.17212 Alpha virt. eigenvalues -- 24.19000 24.20432 50.05939 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.780224 -0.169175 0.178659 -0.199075 -0.018444 0.001780 2 C -0.169175 7.651752 -2.736814 0.438687 -0.384569 0.017513 3 C 0.178659 -2.736814 9.963488 -0.801505 0.544930 0.001518 4 C -0.199075 0.438687 -0.801505 5.444688 -0.045787 -0.030950 5 C -0.018444 -0.384569 0.544930 -0.045787 5.500742 0.394523 6 H 0.001780 0.017513 0.001518 -0.030950 0.394523 0.567198 7 H 0.012475 -0.009719 0.002312 -0.053780 0.420505 -0.026576 8 H -0.005713 -0.022742 -0.006145 -0.007235 0.414454 -0.032106 9 C 0.090364 0.178454 -0.188545 0.217676 -0.193023 -0.009066 10 H 0.005923 0.009614 0.014920 -0.041135 -0.016864 0.003284 11 H -0.008199 -0.006127 -0.007495 -0.037107 0.001947 -0.000515 12 H 0.018397 0.014422 -0.041659 -0.018005 0.004484 0.000046 13 H -0.003254 -0.026013 -0.010859 0.405262 -0.029152 -0.006704 14 C -1.329501 0.626706 -0.091331 0.043235 0.017557 0.000218 15 C 0.355992 -0.390596 -0.577803 0.025332 -0.023176 0.000365 16 C -0.068837 -0.486466 0.140884 0.061426 0.001861 0.000054 17 C -0.591044 0.468271 -0.411869 0.248631 -0.013125 0.000470 18 H 0.020085 -0.068284 -0.013085 -0.000766 0.000376 0.000006 19 H -0.013780 0.029140 0.006120 -0.000160 -0.000002 0.000000 20 C 0.211942 -0.073734 -0.089379 -0.002205 -0.002277 0.000016 21 C -0.019185 0.014662 0.017741 0.000163 0.000127 -0.000000 22 H 0.002548 -0.000884 -0.000076 -0.000001 -0.000000 0.000000 23 H -0.000217 0.004103 0.000653 -0.000034 0.000002 0.000000 24 H -0.004325 0.000553 -0.000410 0.000030 -0.000002 0.000000 25 O 0.012820 0.042655 0.005274 0.000172 0.000025 0.000000 26 H -0.069544 0.031731 0.003577 0.000116 -0.000014 0.000000 27 H 0.402060 -0.022464 -0.026279 -0.006795 -0.002848 0.000024 28 H -0.064988 -0.104403 0.475375 -0.038539 0.008323 0.000061 29 H 0.031437 -0.214271 0.618856 -0.086565 0.010163 -0.000228 7 8 9 10 11 12 1 C 0.012475 -0.005713 0.090364 0.005923 -0.008199 0.018397 2 C -0.009719 -0.022742 0.178454 0.009614 -0.006127 0.014422 3 C 0.002312 -0.006145 -0.188545 0.014920 -0.007495 -0.041659 4 C -0.053780 -0.007235 0.217676 -0.041135 -0.037107 -0.018005 5 C 0.420505 0.414454 -0.193023 -0.016864 0.001947 0.004484 6 H -0.026576 -0.032106 -0.009066 0.003284 -0.000515 0.000046 7 H 0.569969 -0.032998 0.013328 0.000086 -0.000294 -0.000375 8 H -0.032998 0.563821 -0.010602 -0.000417 0.003859 -0.000152 9 C 0.013328 -0.010602 5.326369 0.411765 0.417516 0.409653 10 H 0.000086 -0.000417 0.411765 0.569979 -0.032087 -0.025900 11 H -0.000294 0.003859 0.417516 -0.032087 0.566613 -0.031508 12 H -0.000375 -0.000152 0.409653 -0.025900 -0.031508 0.547951 13 H -0.007103 0.008629 -0.041012 -0.006478 0.008471 -0.004639 14 C -0.002413 0.000191 -0.040588 0.000113 0.003380 -0.009483 15 C 0.000481 -0.000470 0.016388 0.000200 0.000034 0.001516 16 C -0.000454 0.000248 -0.016266 -0.002097 0.001332 0.000293 17 C -0.005979 0.004425 -0.056311 -0.006341 0.001268 0.004874 18 H 0.000001 0.000022 -0.000922 0.000018 0.000030 -0.000386 19 H 0.000000 -0.000000 0.000043 0.000000 0.000001 -0.000011 20 C 0.000007 -0.000014 0.003288 0.000031 0.000093 -0.000450 21 C -0.000001 -0.000000 -0.000159 -0.000002 -0.000001 -0.000037 22 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 23 H 0.000000 0.000000 0.000002 0.000000 -0.000000 0.000001 24 H 0.000000 -0.000000 -0.000005 -0.000000 0.000000 -0.000000 25 O -0.000000 -0.000000 -0.000051 0.000000 0.000000 -0.000003 26 H 0.000000 0.000000 -0.000014 0.000000 -0.000000 -0.000003 27 H 0.000034 0.000002 0.002836 0.000002 0.000008 -0.000054 28 H 0.003641 -0.000187 0.003719 -0.000302 -0.000083 0.000052 29 H -0.000679 0.004092 -0.008257 -0.000107 0.002419 0.000228 13 14 15 16 17 18 1 C -0.003254 -1.329501 0.355992 -0.068837 -0.591044 0.020085 2 C -0.026013 0.626706 -0.390596 -0.486466 0.468271 -0.068284 3 C -0.010859 -0.091331 -0.577803 0.140884 -0.411869 -0.013085 4 C 0.405262 0.043235 0.025332 0.061426 0.248631 -0.000766 5 C -0.029152 0.017557 -0.023176 0.001861 -0.013125 0.000376 6 H -0.006704 0.000218 0.000365 0.000054 0.000470 0.000006 7 H -0.007103 -0.002413 0.000481 -0.000454 -0.005979 0.000001 8 H 0.008629 0.000191 -0.000470 0.000248 0.004425 0.000022 9 C -0.041012 -0.040588 0.016388 -0.016266 -0.056311 -0.000922 10 H -0.006478 0.000113 0.000200 -0.002097 -0.006341 0.000018 11 H 0.008471 0.003380 0.000034 0.001332 0.001268 0.000030 12 H -0.004639 -0.009483 0.001516 0.000293 0.004874 -0.000386 13 H 0.644391 -0.001535 -0.000577 0.002428 0.002598 0.000087 14 C -0.001535 8.135440 0.070622 -0.973650 -0.188064 -0.006220 15 C -0.000577 0.070622 6.715571 -0.206631 -0.341446 0.033047 16 C 0.002428 -0.973650 -0.206631 6.380321 0.878081 -0.008084 17 C 0.002598 -0.188064 -0.341446 0.878081 5.770180 0.378750 18 H 0.000087 -0.006220 0.033047 -0.008084 0.378750 0.584589 19 H -0.000001 0.029303 -0.091466 0.399353 -0.013334 -0.006140 20 C 0.000200 -0.854255 -0.564742 0.926279 0.201219 -0.002214 21 C -0.000022 -0.004033 0.127191 -0.127858 -0.011280 0.001617 22 H -0.000000 -0.006700 -0.011596 0.001183 -0.001387 -0.000001 23 H 0.000000 0.001813 -0.005281 0.007551 0.011164 0.000009 24 H 0.000000 0.015852 0.018361 -0.013418 0.001456 -0.000013 25 O -0.000002 0.193854 -0.011177 -0.156527 -0.017363 0.000023 26 H 0.000026 0.456432 -0.079622 0.000663 -0.000495 0.000094 27 H 0.001518 -0.046542 0.016165 0.002389 0.016991 -0.000421 28 H -0.007390 0.017879 -0.006132 0.003945 0.033282 0.000035 29 H 0.008803 -0.006375 -0.001883 0.007509 -0.020192 0.005557 19 20 21 22 23 24 1 C -0.013780 0.211942 -0.019185 0.002548 -0.000217 -0.004325 2 C 0.029140 -0.073734 0.014662 -0.000884 0.004103 0.000553 3 C 0.006120 -0.089379 0.017741 -0.000076 0.000653 -0.000410 4 C -0.000160 -0.002205 0.000163 -0.000001 -0.000034 0.000030 5 C -0.000002 -0.002277 0.000127 -0.000000 0.000002 -0.000002 6 H 0.000000 0.000016 -0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000007 -0.000001 -0.000000 0.000000 0.000000 8 H -0.000000 -0.000014 -0.000000 0.000000 0.000000 -0.000000 9 C 0.000043 0.003288 -0.000159 0.000000 0.000002 -0.000005 10 H 0.000000 0.000031 -0.000002 -0.000000 0.000000 -0.000000 11 H 0.000001 0.000093 -0.000001 0.000000 -0.000000 0.000000 12 H -0.000011 -0.000450 -0.000037 -0.000000 0.000001 -0.000000 13 H -0.000001 0.000200 -0.000022 -0.000000 0.000000 0.000000 14 C 0.029303 -0.854255 -0.004033 -0.006700 0.001813 0.015852 15 C -0.091466 -0.564742 0.127191 -0.011596 -0.005281 0.018361 16 C 0.399353 0.926279 -0.127858 0.001183 0.007551 -0.013418 17 C -0.013334 0.201219 -0.011280 -0.001387 0.011164 0.001456 18 H -0.006140 -0.002214 0.001617 -0.000001 0.000009 -0.000013 19 H 0.586971 -0.002077 -0.016230 0.000106 -0.000996 -0.000789 20 C -0.002077 6.301130 -0.303959 -0.041726 -0.048142 -0.050442 21 C -0.016230 -0.303959 5.561937 0.438420 0.394291 0.398336 22 H 0.000106 -0.041726 0.438420 0.509696 -0.021654 -0.021588 23 H -0.000996 -0.048142 0.394291 -0.021654 0.548921 -0.033951 24 H -0.000789 -0.050442 0.398336 -0.021588 -0.033951 0.548281 25 O 0.000320 0.093963 0.002828 0.003654 0.002450 0.002662 26 H -0.000416 -0.007762 0.004050 -0.000017 0.000004 -0.000000 27 H 0.000125 -0.002007 0.000185 -0.000001 -0.000001 -0.000001 28 H 0.000027 -0.000716 0.000019 0.000000 -0.000000 0.000000 29 H -0.000055 -0.000150 0.000009 -0.000000 -0.000000 0.000000 25 26 27 28 29 1 C 0.012820 -0.069544 0.402060 -0.064988 0.031437 2 C 0.042655 0.031731 -0.022464 -0.104403 -0.214271 3 C 0.005274 0.003577 -0.026279 0.475375 0.618856 4 C 0.000172 0.000116 -0.006795 -0.038539 -0.086565 5 C 0.000025 -0.000014 -0.002848 0.008323 0.010163 6 H 0.000000 0.000000 0.000024 0.000061 -0.000228 7 H -0.000000 0.000000 0.000034 0.003641 -0.000679 8 H -0.000000 0.000000 0.000002 -0.000187 0.004092 9 C -0.000051 -0.000014 0.002836 0.003719 -0.008257 10 H 0.000000 0.000000 0.000002 -0.000302 -0.000107 11 H 0.000000 -0.000000 0.000008 -0.000083 0.002419 12 H -0.000003 -0.000003 -0.000054 0.000052 0.000228 13 H -0.000002 0.000026 0.001518 -0.007390 0.008803 14 C 0.193854 0.456432 -0.046542 0.017879 -0.006375 15 C -0.011177 -0.079622 0.016165 -0.006132 -0.001883 16 C -0.156527 0.000663 0.002389 0.003945 0.007509 17 C -0.017363 -0.000495 0.016991 0.033282 -0.020192 18 H 0.000023 0.000094 -0.000421 0.000035 0.005557 19 H 0.000320 -0.000416 0.000125 0.000027 -0.000055 20 C 0.093963 -0.007762 -0.002007 -0.000716 -0.000150 21 C 0.002828 0.004050 0.000185 0.000019 0.000009 22 H 0.003654 -0.000017 -0.000001 0.000000 -0.000000 23 H 0.002450 0.000004 -0.000001 -0.000000 -0.000000 24 H 0.002662 -0.000000 -0.000001 0.000000 0.000000 25 O 8.285268 0.007272 0.000268 0.000001 0.000000 26 H 0.007272 0.533405 -0.005936 -0.000036 0.000025 27 H 0.000268 -0.005936 0.582039 0.003076 -0.000124 28 H 0.000001 -0.000036 0.003076 0.588525 -0.035046 29 H 0.000000 0.000025 -0.000124 -0.035046 0.568547 Mulliken charges: 1 1 C -0.559426 2 C 1.187997 3 C -0.971053 4 C 0.484227 5 C -0.590737 6 H 0.119071 7 H 0.117530 8 H 0.119039 9 C -0.526581 10 H 0.115794 11 H 0.116442 12 H 0.130747 13 H 0.062328 14 C -0.051907 15 C 0.931333 16 C -0.755511 17 C -0.343426 18 H 0.082192 19 H 0.093948 20 C 0.308084 21 C -0.478810 22 H 0.150023 23 H 0.139309 24 H 0.139414 25 O -0.468388 26 H 0.126464 27 H 0.085748 28 H 0.119862 29 H 0.116286 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473678 2 C 1.187997 3 C -0.734906 4 C 0.546555 5 C -0.235097 9 C -0.163598 14 C 0.074557 15 C 0.931333 16 C -0.661563 17 C -0.261235 20 C 0.308084 21 C -0.050064 25 O -0.468388 Electronic spatial extent (au): = 3606.1654 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6412 Y= 2.2674 Z= -0.7707 Tot= 3.5652 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0968 YY= -78.3724 ZZ= -82.2767 XY= -11.1986 XZ= 2.3872 YZ= 0.0613 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8482 YY= 3.8762 ZZ= -0.0281 XY= -11.1986 XZ= 2.3872 YZ= 0.0613 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.9572 YYY= -1.7394 ZZZ= 5.3803 XYY= 4.4604 XXY= 42.0746 XXZ= -10.5851 XZZ= -1.0317 YZZ= 0.3793 YYZ= -3.4488 XYZ= -6.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4298.3182 YYYY= -528.2112 ZZZZ= -311.5861 XXXY= -169.5150 XXXZ= 57.9248 YYYX= -6.2727 YYYZ= -8.7382 ZZZX= -3.0550 ZZZY= -2.1546 XXYY= -811.6801 XXZZ= -733.0464 YYZZ= -144.8796 XXYZ= 16.6845 YYXZ= -3.6701 ZZXY= -4.1407 N-N= 7.491717715422D+02 E-N=-2.758175438291D+03 KE= 5.399059354408D+02 B after Tr= -0.001169 -0.008500 -0.000700 Rot= 0.999999 0.001104 -0.000213 0.000141 Ang= 0.13 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 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,5,B7,4,A6,3,D5,0 C,4,B8,3,A7,2,D6,0 H,9,B9,4,A8,3,D7,0 H,9,B10,4,A9,3,D8,0 H,9,B11,4,A10,3,D9,0 H,4,B12,3,A11,2,D10,0 C,1,B13,2,A12,3,D11,0 C,14,B14,1,A13,2,D12,0 C,15,B15,14,A14,1,D13,0 C,16,B16,15,A15,14,D14,0 H,17,B17,16,A16,15,D15,0 H,16,B18,15,A17,14,D16,0 C,15,B19,14,A18,1,D17,0 C,20,B20,15,A19,14,D18,0 H,21,B21,20,A20,15,D19,0 H,21,B22,20,A21,15,D20,0 H,21,B23,20,A22,15,D21,0 O,20,B24,15,A23,14,D22,0 H,14,B25,1,A24,2,D23,0 H,1,B26,2,A25,17,D24,0 H,3,B27,4,A26,5,D25,0 H,3,B28,4,A27,5,D26,0 Variables: B1=1.4009621 B2=1.509227 B3=1.54729142 B4=1.5321995 B5=1.09272918 B6=1.09307362 B7=1.09456821 B8=1.53160295 B9=1.09271982 B10=1.09494477 B11=1.09162944 B12=1.09645233 B13=1.38382291 B14=1.40006551 B15=1.39678496 B16=1.39011134 B17=1.08437119 B18=1.08259636 B19=1.49583873 B20=1.51661496 B21=1.08780152 B22=1.0930755 B23=1.09308717 B24=1.21663171 B25=1.08252949 B26=1.08491792 B27=1.0950105 B28=1.09495137 A1=120.54039965 A2=114.72757701 A3=110.16803059 A4=111.07005354 A5=111.50464051 A6=110.93600707 A7=112.11667165 A8=110.79450507 A9=110.81442241 A10=111.82689782 A11=107.45438393 A12=121.19074701 A13=120.65373658 A14=118.4415706 A15=120.62994269 A16=119.43527968 A17=120.40814065 A18=118.75050386 A19=118.96952103 A20=108.68575518 A21=110.96878665 A22=110.94812767 A23=120.73604077 A24=121.01111742 A25=119.40575504 A26=108.23757678 A27=108.71780768 D1=-73.68458809 D2=172.04411043 D3=-178.20802175 D4=-57.88122897 D5=62.19279887 D6=-63.79357864 D7=178.41527236 D8=-62.24493744 D9=58.1389112 D10=54.66021422 D11=179.35551408 D12=0.12773141 D13=0.13000535 D14=-0.17420904 D15=179.77122065 D16=179.70674779 D17=179.90313266 D18=-179.76276714 D19=-179.88658256 D20=-59.54470536 D21=59.7914099 D22=0.25540745 D23=179.81555543 D24=179.26605614 D25=50.35607861 D26=-64.96052556 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C12H16O1\BESSELMAN\31-D ec-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C12H16O 4′-isobutylacetophenone\\0,1\C,0.0016336073,0.0208227493,-0.00688774 52\C,0.0043893681,0.0024229166,1.393950812\C,1.3057172945,0.0014568879 ,2.1583530864\C,2.073162829,-1.341755551,2.1280472707\C,3.4583597124,- 1.1731235931,2.7608412099\H,4.0257199218,-2.1060673713,2.7187061348\H, 4.0414539829,-0.4029055349,2.249397034\H,3.3750222864,-0.884141784,3.8 132783565\C,1.2912111031,-2.4681686971,2.8103613545\H,1.8395025855,-3. 4115754211,2.752079218\H,1.1306728116,-2.2438965628,3.8699997405\H,0.3 139429995,-2.6212873086,2.3486725239\H,2.2131829958,-1.6168615444,1.07 59452035\C,-1.183365555,0.0086285938,-0.7214464375\C,-2.4163018148,-0. 0198940032,-0.0586960547\C,-2.4206229267,-0.0329086201,1.3380215849\C, -1.2267989946,-0.0214672933,2.0501051907\H,-1.2528117004,-0.0281393372 ,3.1341437939\H,-3.3559106443,-0.0501564073,1.8829566966\C,-3.67091072 14,-0.0299342225,-0.8731831338\C,-5.0093023333,-0.0553177084,-0.160312 5124\H,-5.8012766407,-0.0615478689,-0.9060001403\H,-5.0989417244,-0.94 24225547,0.4720037164\H,-5.1250771577,0.8194065808,0.4848953347\O,-3.6 23172788,-0.0183198308,-2.0888224353\H,-1.1821585636,0.0258939833,-1.8 03837561\H,0.9454258719,0.0516554469,-0.541071606\H,1.9579569752,0.778 1846817,1.7456481976\H,1.1174965226,0.2751404835,3.2017076453\\Version =ES64L-G16RevC.01\State=1-A\HF=-542.3165457\RMSD=5.426e-09\RMSF=2.782e -06\Dipole=0.4757578,-0.0783419,1.3171994\Quadrupole=5.5416663,0.02454 92,-5.5662155,0.0668739,-6.9858251,1.0323218\PG=C01 [X(C12H16O1)]\\@ The archive entry for this job was punched. I DON'T EXACTLY UNDERSTAND WHAT YOU ARE SAYING, BUT YOU ARE ABSOLUTELY RIGHT. M.S.GORDON, IN A NDSU FACULTY MEETING Job cpu time: 0 days 1 hours 23 minutes 33.7 seconds. Elapsed time: 0 days 1 hours 23 minutes 51.6 seconds. File lengths (MBytes): RWF= 124 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 31 09:36:56 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-1704971/199073/Gau-1587045.chk" --------------------------------- C12H16O 4′-isobutylacetophenone --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0016336073,0.0208227493,-0.0068877452 C,0,0.0043893681,0.0024229166,1.393950812 C,0,1.3057172945,0.0014568879,2.1583530864 C,0,2.073162829,-1.341755551,2.1280472707 C,0,3.4583597124,-1.1731235931,2.7608412099 H,0,4.0257199218,-2.1060673713,2.7187061348 H,0,4.0414539829,-0.4029055349,2.249397034 H,0,3.3750222864,-0.884141784,3.8132783565 C,0,1.2912111031,-2.4681686971,2.8103613545 H,0,1.8395025855,-3.4115754211,2.752079218 H,0,1.1306728116,-2.2438965628,3.8699997405 H,0,0.3139429995,-2.6212873086,2.3486725239 H,0,2.2131829958,-1.6168615444,1.0759452035 C,0,-1.183365555,0.0086285938,-0.7214464375 C,0,-2.4163018148,-0.0198940032,-0.0586960547 C,0,-2.4206229267,-0.0329086201,1.3380215849 C,0,-1.2267989946,-0.0214672933,2.0501051907 H,0,-1.2528117004,-0.0281393372,3.1341437939 H,0,-3.3559106443,-0.0501564073,1.8829566966 C,0,-3.6709107214,-0.0299342225,-0.8731831338 C,0,-5.0093023333,-0.0553177084,-0.1603125124 H,0,-5.8012766407,-0.0615478689,-0.9060001403 H,0,-5.0989417244,-0.9424225547,0.4720037164 H,0,-5.1250771577,0.8194065808,0.4848953347 O,0,-3.623172788,-0.0183198308,-2.0888224353 H,0,-1.1821585636,0.0258939833,-1.803837561 H,0,0.9454258719,0.0516554469,-0.541071606 H,0,1.9579569752,0.7781846817,1.7456481976 H,0,1.1174965226,0.2751404835,3.2017076453 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.401 calculate D2E/DX2 analytically ! ! R2 R(1,14) 1.3838 calculate D2E/DX2 analytically ! ! R3 R(1,27) 1.0849 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5092 calculate D2E/DX2 analytically ! ! R5 R(2,17) 1.3953 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5473 calculate D2E/DX2 analytically ! ! R7 R(3,28) 1.095 calculate D2E/DX2 analytically ! ! R8 R(3,29) 1.095 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5322 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.5316 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0965 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0927 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.0931 calculate D2E/DX2 analytically ! ! R14 R(5,8) 1.0946 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0927 calculate D2E/DX2 analytically ! ! R16 R(9,11) 1.0949 calculate D2E/DX2 analytically ! ! R17 R(9,12) 1.0916 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.4001 calculate D2E/DX2 analytically ! ! R19 R(14,26) 1.0825 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.3968 calculate D2E/DX2 analytically ! ! R21 R(15,20) 1.4958 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.3901 calculate D2E/DX2 analytically ! ! R23 R(16,19) 1.0826 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.0844 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.5166 calculate D2E/DX2 analytically ! ! R26 R(20,25) 1.2166 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.0878 calculate D2E/DX2 analytically ! ! R28 R(21,23) 1.0931 calculate D2E/DX2 analytically ! ! R29 R(21,24) 1.0931 calculate D2E/DX2 analytically ! ! A1 A(2,1,14) 121.1907 calculate D2E/DX2 analytically ! ! A2 A(2,1,27) 119.4058 calculate D2E/DX2 analytically ! ! A3 A(14,1,27) 119.4023 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.5404 calculate D2E/DX2 analytically ! ! A5 A(1,2,17) 117.9499 calculate D2E/DX2 analytically ! ! A6 A(3,2,17) 121.5089 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 114.7276 calculate D2E/DX2 analytically ! ! A8 A(2,3,28) 108.799 calculate D2E/DX2 analytically ! ! A9 A(2,3,29) 109.5263 calculate D2E/DX2 analytically ! ! A10 A(4,3,28) 108.2376 calculate D2E/DX2 analytically ! ! A11 A(4,3,29) 108.7178 calculate D2E/DX2 analytically ! ! A12 A(28,3,29) 106.5127 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 110.168 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 112.1167 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 107.4544 calculate D2E/DX2 analytically ! ! A16 A(5,4,9) 111.0092 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 107.9662 calculate D2E/DX2 analytically ! ! A18 A(9,4,13) 107.9472 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 111.0701 calculate D2E/DX2 analytically ! ! A20 A(4,5,7) 111.5046 calculate D2E/DX2 analytically ! ! A21 A(4,5,8) 110.936 calculate D2E/DX2 analytically ! ! A22 A(6,5,7) 107.8536 calculate D2E/DX2 analytically ! ! A23 A(6,5,8) 107.5787 calculate D2E/DX2 analytically ! ! A24 A(7,5,8) 107.7261 calculate D2E/DX2 analytically ! ! A25 A(4,9,10) 110.7945 calculate D2E/DX2 analytically ! ! A26 A(4,9,11) 110.8144 calculate D2E/DX2 analytically ! ! A27 A(4,9,12) 111.8269 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 107.5791 calculate D2E/DX2 analytically ! ! A29 A(10,9,12) 107.7909 calculate D2E/DX2 analytically ! ! A30 A(11,9,12) 107.8647 calculate D2E/DX2 analytically ! ! A31 A(1,14,15) 120.6537 calculate D2E/DX2 analytically ! ! A32 A(1,14,26) 121.0111 calculate D2E/DX2 analytically ! ! A33 A(15,14,26) 118.3344 calculate D2E/DX2 analytically ! ! A34 A(14,15,16) 118.4416 calculate D2E/DX2 analytically ! ! A35 A(14,15,20) 118.7505 calculate D2E/DX2 analytically ! ! A36 A(16,15,20) 122.8075 calculate D2E/DX2 analytically ! ! A37 A(15,16,17) 120.6299 calculate D2E/DX2 analytically ! ! A38 A(15,16,19) 120.4081 calculate D2E/DX2 analytically ! ! A39 A(17,16,19) 118.9618 calculate D2E/DX2 analytically ! ! A40 A(2,17,16) 121.1331 calculate D2E/DX2 analytically ! ! A41 A(2,17,18) 119.4313 calculate D2E/DX2 analytically ! ! A42 A(16,17,18) 119.4353 calculate D2E/DX2 analytically ! ! A43 A(15,20,21) 118.9695 calculate D2E/DX2 analytically ! ! A44 A(15,20,25) 120.736 calculate D2E/DX2 analytically ! ! A45 A(21,20,25) 120.2944 calculate D2E/DX2 analytically ! ! A46 A(20,21,22) 108.6858 calculate D2E/DX2 analytically ! ! A47 A(20,21,23) 110.9688 calculate D2E/DX2 analytically ! ! A48 A(20,21,24) 110.9481 calculate D2E/DX2 analytically ! ! A49 A(22,21,23) 109.4018 calculate D2E/DX2 analytically ! ! A50 A(22,21,24) 109.396 calculate D2E/DX2 analytically ! ! A51 A(23,21,24) 107.4159 calculate D2E/DX2 analytically ! ! D1 D(14,1,2,3) 179.3555 calculate D2E/DX2 analytically ! ! D2 D(14,1,2,17) -0.3346 calculate D2E/DX2 analytically ! ! D3 D(27,1,2,3) -1.0439 calculate D2E/DX2 analytically ! ! D4 D(27,1,2,17) 179.2661 calculate D2E/DX2 analytically ! ! D5 D(2,1,14,15) 0.1277 calculate D2E/DX2 analytically ! ! D6 D(2,1,14,26) 179.8156 calculate D2E/DX2 analytically ! ! D7 D(27,1,14,15) -179.4729 calculate D2E/DX2 analytically ! ! D8 D(27,1,14,26) 0.2149 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -73.6846 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,28) 47.697 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,29) 163.7554 calculate D2E/DX2 analytically ! ! D12 D(17,2,3,4) 105.9943 calculate D2E/DX2 analytically ! ! D13 D(17,2,3,28) -132.6241 calculate D2E/DX2 analytically ! ! D14 D(17,2,3,29) -16.5657 calculate D2E/DX2 analytically ! ! D15 D(1,2,17,16) 0.2898 calculate D2E/DX2 analytically ! ! D16 D(1,2,17,18) -179.5199 calculate D2E/DX2 analytically ! ! D17 D(3,2,17,16) -179.3971 calculate D2E/DX2 analytically ! ! D18 D(3,2,17,18) 0.7932 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 172.0441 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,9) -63.7936 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,13) 54.6602 calculate D2E/DX2 analytically ! ! D22 D(28,3,4,5) 50.3561 calculate D2E/DX2 analytically ! ! D23 D(28,3,4,9) 174.5184 calculate D2E/DX2 analytically ! ! D24 D(28,3,4,13) -67.0278 calculate D2E/DX2 analytically ! ! D25 D(29,3,4,5) -64.9605 calculate D2E/DX2 analytically ! ! D26 D(29,3,4,9) 59.2018 calculate D2E/DX2 analytically ! ! D27 D(29,3,4,13) 177.6556 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -178.208 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,7) -57.8812 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,8) 62.1928 calculate D2E/DX2 analytically ! ! D31 D(9,4,5,6) 56.9924 calculate D2E/DX2 analytically ! ! D32 D(9,4,5,7) 177.3192 calculate D2E/DX2 analytically ! ! D33 D(9,4,5,8) -62.6068 calculate D2E/DX2 analytically ! ! D34 D(13,4,5,6) -61.1418 calculate D2E/DX2 analytically ! ! D35 D(13,4,5,7) 59.185 calculate D2E/DX2 analytically ! ! D36 D(13,4,5,8) 179.259 calculate D2E/DX2 analytically ! ! D37 D(3,4,9,10) 178.4153 calculate D2E/DX2 analytically ! ! D38 D(3,4,9,11) -62.2449 calculate D2E/DX2 analytically ! ! D39 D(3,4,9,12) 58.1389 calculate D2E/DX2 analytically ! ! D40 D(5,4,9,10) -57.8922 calculate D2E/DX2 analytically ! ! D41 D(5,4,9,11) 61.4476 calculate D2E/DX2 analytically ! ! D42 D(5,4,9,12) -178.1685 calculate D2E/DX2 analytically ! ! D43 D(13,4,9,10) 60.2535 calculate D2E/DX2 analytically ! ! D44 D(13,4,9,11) 179.5933 calculate D2E/DX2 analytically ! ! D45 D(13,4,9,12) -60.0228 calculate D2E/DX2 analytically ! ! D46 D(1,14,15,16) 0.13 calculate D2E/DX2 analytically ! ! D47 D(1,14,15,20) 179.9031 calculate D2E/DX2 analytically ! ! D48 D(26,14,15,16) -179.566 calculate D2E/DX2 analytically ! ! D49 D(26,14,15,20) 0.2071 calculate D2E/DX2 analytically ! ! D50 D(14,15,16,17) -0.1742 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,19) 179.7067 calculate D2E/DX2 analytically ! ! D52 D(20,15,16,17) -179.9376 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,19) -0.0566 calculate D2E/DX2 analytically ! ! D54 D(14,15,20,21) -179.7628 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,25) 0.2554 calculate D2E/DX2 analytically ! ! D56 D(16,15,20,21) -0.0001 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,25) -179.9819 calculate D2E/DX2 analytically ! ! D58 D(15,16,17,2) -0.0384 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,18) 179.7712 calculate D2E/DX2 analytically ! ! D60 D(19,16,17,2) -179.9211 calculate D2E/DX2 analytically ! ! D61 D(19,16,17,18) -0.1114 calculate D2E/DX2 analytically ! ! D62 D(15,20,21,22) -179.8866 calculate D2E/DX2 analytically ! ! D63 D(15,20,21,23) -59.5447 calculate D2E/DX2 analytically ! ! D64 D(15,20,21,24) 59.7914 calculate D2E/DX2 analytically ! ! D65 D(25,20,21,22) 0.0953 calculate D2E/DX2 analytically ! ! D66 D(25,20,21,23) 120.4372 calculate D2E/DX2 analytically ! ! D67 D(25,20,21,24) -120.2267 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 0.001634 0.020823 -0.006888 2 6 0 0.004389 0.002423 1.393951 3 6 0 1.305717 0.001457 2.158353 4 6 0 2.073163 -1.341756 2.128047 5 6 0 3.458360 -1.173124 2.760841 6 1 0 4.025720 -2.106067 2.718706 7 1 0 4.041454 -0.402906 2.249397 8 1 0 3.375022 -0.884142 3.813278 9 6 0 1.291211 -2.468169 2.810361 10 1 0 1.839503 -3.411575 2.752079 11 1 0 1.130673 -2.243897 3.870000 12 1 0 0.313943 -2.621287 2.348673 13 1 0 2.213183 -1.616862 1.075945 14 6 0 -1.183366 0.008629 -0.721446 15 6 0 -2.416302 -0.019894 -0.058696 16 6 0 -2.420623 -0.032909 1.338022 17 6 0 -1.226799 -0.021467 2.050105 18 1 0 -1.252812 -0.028139 3.134144 19 1 0 -3.355911 -0.050156 1.882957 20 6 0 -3.670911 -0.029934 -0.873183 21 6 0 -5.009302 -0.055318 -0.160313 22 1 0 -5.801277 -0.061548 -0.906000 23 1 0 -5.098942 -0.942423 0.472004 24 1 0 -5.125077 0.819407 0.484895 25 8 0 -3.623173 -0.018320 -2.088822 26 1 0 -1.182159 0.025894 -1.803838 27 1 0 0.945426 0.051655 -0.541072 28 1 0 1.957957 0.778185 1.745648 29 1 0 1.117497 0.275140 3.201708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400962 0.000000 3 C 2.527702 1.509227 0.000000 4 C 3.271972 2.574012 1.547291 0.000000 5 C 4.586370 3.896179 2.525173 1.532200 0.000000 6 H 5.305261 4.729884 3.486269 2.178424 1.092729 7 H 4.646560 4.146561 2.766957 2.184110 1.093074 8 H 5.176136 4.242677 2.793758 2.178130 1.094568 9 C 3.974290 3.125052 2.554286 1.531603 2.525099 10 H 4.771899 4.107011 3.505171 2.174435 2.762506 11 H 4.629680 3.527787 2.828778 2.176360 2.791937 12 H 3.553442 2.809123 2.810449 2.186488 3.486319 13 H 2.957277 2.757169 2.148035 1.096452 2.141552 14 C 1.383823 2.426047 3.806420 4.533004 5.921864 15 C 2.418833 2.823194 4.332342 5.165700 6.617505 16 C 2.771100 2.425914 3.815722 4.746718 6.155237 17 C 2.396259 1.395326 2.534932 3.555135 4.876697 18 H 3.382619 2.147035 2.738451 3.714825 4.862662 19 H 3.853525 3.396102 4.670041 5.585977 6.961754 20 C 3.773675 4.318423 5.827351 6.612310 8.083286 21 C 5.013862 5.249397 6.727474 7.553332 9.026845 22 H 5.872730 6.244968 7.739741 8.535290 10.021087 23 H 5.212777 5.271310 6.689868 7.371637 8.861118 24 H 5.211790 5.273070 6.695119 7.693194 9.100851 25 O 4.180336 5.028851 6.506370 7.209834 8.660307 26 H 2.151841 3.410909 4.678577 5.284629 6.618787 27 H 1.084918 2.152274 2.723825 3.215211 4.326378 28 H 2.733529 2.131179 1.095010 2.157232 2.662598 29 H 3.406598 2.140413 1.094951 2.163423 2.787736 6 7 8 9 10 6 H 0.000000 7 H 1.766708 0.000000 8 H 1.764822 1.766761 0.000000 9 C 2.759902 3.484800 2.803079 0.000000 10 H 2.546569 3.762097 3.141956 1.092720 0.000000 11 H 3.118617 3.806343 2.624739 1.094945 1.765123 12 H 3.765590 4.338826 3.812211 1.091629 1.764830 13 H 2.494649 2.488625 3.062636 2.140784 2.483961 14 C 6.590991 6.024451 6.491507 4.973100 5.735931 15 C 7.318861 6.868523 7.019868 5.288780 6.125017 16 C 6.910833 6.536508 6.359324 4.677177 5.618151 17 C 5.690478 5.285802 5.002974 3.592313 4.624695 18 H 5.687993 5.380750 4.755083 3.539863 4.599567 19 H 7.708029 7.414831 7.051747 5.320019 6.248746 20 C 8.743576 8.328877 8.505161 6.643504 7.412333 21 C 9.701853 9.372497 9.315217 7.371786 8.164106 22 H 10.671852 10.341779 10.351459 8.361014 9.109651 23 H 9.468959 9.327220 9.109093 6.973512 7.709570 24 H 9.863336 9.414500 9.286113 7.575269 8.458528 25 O 9.272356 8.815586 9.195606 7.359003 8.049182 26 H 7.219464 6.625610 7.290271 5.799029 6.457787 27 H 4.976960 4.192700 5.073364 4.207278 4.861912 28 H 3.679863 2.447386 3.007740 3.480944 4.310571 29 H 3.789618 3.148995 2.610436 2.776522 3.783561 11 12 13 14 15 11 H 0.000000 12 H 1.767458 0.000000 13 H 3.061330 2.497162 0.000000 14 C 5.613379 4.310919 4.172455 0.000000 15 C 5.741243 4.474026 5.026912 1.400066 0.000000 16 C 4.889896 3.898586 4.904054 2.402902 1.396785 17 C 3.716030 3.036790 3.915067 2.772055 2.421149 18 H 3.336475 3.129872 4.332821 3.856391 3.398235 19 H 5.374967 4.505045 5.841287 3.392097 2.157266 20 C 7.103141 5.742345 6.398437 2.492467 1.495839 21 C 7.663719 6.419980 7.492066 3.867396 2.595233 22 H 8.696249 7.385193 8.401111 4.622130 3.489658 23 H 7.214451 5.969907 7.367956 4.202447 2.886045 24 H 7.744493 6.700372 7.754663 4.201156 2.887452 25 O 7.941020 6.478247 6.828919 2.796981 2.361769 26 H 6.534032 5.146769 4.745539 1.082529 2.137925 27 H 4.976085 3.986730 2.646866 2.136853 3.396913 28 H 3.785531 3.823981 2.499978 4.067761 4.798617 29 H 2.606211 3.124526 3.049437 4.555890 4.817158 16 17 18 19 20 16 C 0.000000 17 C 1.390111 0.000000 18 H 2.142396 1.084371 0.000000 19 H 1.082596 2.135855 2.447239 0.000000 20 C 2.540208 3.810429 4.680371 2.774156 0.000000 21 C 2.991115 4.381144 4.996539 2.628437 1.516615 22 H 4.057742 5.446651 6.083783 3.709208 2.130853 23 H 2.958140 4.281595 4.766091 2.413521 2.163662 24 H 2.961138 4.284101 4.767734 2.416747 2.163413 25 O 3.631749 4.782608 5.735685 3.980888 1.216632 26 H 3.377652 3.854492 4.938782 4.280588 2.657653 27 H 3.855960 3.382027 4.283203 4.938398 4.628987 28 H 4.471688 3.297697 3.589863 5.379795 6.260630 29 H 4.010799 2.628666 2.390587 4.675072 6.294970 21 22 23 24 25 21 C 0.000000 22 H 1.087802 0.000000 23 H 1.093075 1.779918 0.000000 24 H 1.093087 1.779864 1.762070 0.000000 25 O 2.375263 2.478926 3.096723 3.095404 0.000000 26 H 4.165909 4.706380 4.632308 4.627588 2.457991 27 H 5.967848 6.757513 6.208775 6.204277 4.824160 28 H 7.271184 8.242700 7.374448 7.194482 6.818108 29 H 6.996431 8.053325 6.897670 6.829862 7.109836 26 27 28 29 26 H 0.000000 27 H 2.474239 0.000000 28 H 4.798449 2.604256 0.000000 29 H 5.514165 3.753392 1.754861 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 0.186683 -1.261517 -0.251055 2 6 0 0.843830 -0.077279 -0.609430 3 6 0 2.328182 -0.076285 -0.882313 4 6 0 3.217921 -0.202013 0.377317 5 6 0 4.683730 -0.388868 -0.027804 6 1 0 5.321671 -0.510969 0.850934 7 1 0 4.815013 -1.269292 -0.662177 8 1 0 5.049662 0.480063 -0.583801 9 6 0 3.056799 0.995144 1.318944 10 1 0 3.672546 0.871037 2.213086 11 1 0 3.370597 1.921833 0.827332 12 1 0 2.021622 1.121219 1.641698 13 1 0 2.898847 -1.101605 0.916886 14 6 0 -1.171259 -1.275297 0.014970 15 6 0 -1.927332 -0.100030 -0.070382 16 6 0 -1.279195 1.083113 -0.432458 17 6 0 0.085384 1.090594 -0.697561 18 1 0 0.568163 2.019371 -0.980683 19 1 0 -1.833901 2.009325 -0.512747 20 6 0 -3.392504 -0.164108 0.224062 21 6 0 -4.217288 1.104981 0.127805 22 1 0 -5.249884 0.869177 0.375706 23 1 0 -3.843641 1.867484 0.816129 24 1 0 -4.172759 1.524462 -0.880606 25 8 0 -3.918521 -1.215687 0.536599 26 1 0 -1.676665 -2.192613 0.288769 27 1 0 0.751357 -2.185697 -0.187167 28 1 0 2.564203 -0.908988 -1.553094 29 1 0 2.601634 0.840079 -1.415622 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2607998 0.3336023 0.3156637 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 749.1717715422 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= 9.02D-07 NBFU= 446 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199073/Gau-1587045.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) = -542.316545745 A.U. after 1 cycles NFock= 1 Conv=0.48D-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 0.20291799D+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= 2.06D+02 9.96D+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= 5.21D+01 1.63D+00. 87 vectors produced by pass 2 Test12= 2.12D-14 1.11D-09 XBig12= 7.54D-01 1.08D-01. 87 vectors produced by pass 3 Test12= 2.12D-14 1.11D-09 XBig12= 2.47D-03 4.54D-03. 87 vectors produced by pass 4 Test12= 2.12D-14 1.11D-09 XBig12= 4.54D-06 1.75D-04. 74 vectors produced by pass 5 Test12= 2.12D-14 1.11D-09 XBig12= 5.73D-09 5.89D-06. 15 vectors produced by pass 6 Test12= 2.12D-14 1.11D-09 XBig12= 6.13D-12 3.19D-07. 3 vectors produced by pass 7 Test12= 2.12D-14 1.11D-09 XBig12= 7.98D-15 1.72D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 527 with 90 vectors. Isotropic polarizability for W= 0.000000 150.08 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 -- -19.11007 -10.26252 -10.19542 -10.18996 -10.18721 Alpha occ. eigenvalues -- -10.18404 -10.18307 -10.18274 -10.18145 -10.17944 Alpha occ. eigenvalues -- -10.17450 -10.16382 -10.16111 -1.04425 -0.87651 Alpha occ. eigenvalues -- -0.82335 -0.78170 -0.76181 -0.74251 -0.69532 Alpha occ. eigenvalues -- -0.69132 -0.62423 -0.61678 -0.57137 -0.56114 Alpha occ. eigenvalues -- -0.50796 -0.48610 -0.47144 -0.46067 -0.45144 Alpha occ. eigenvalues -- -0.44934 -0.44695 -0.43410 -0.42642 -0.41588 Alpha occ. eigenvalues -- -0.39514 -0.39280 -0.38685 -0.38198 -0.36920 Alpha occ. eigenvalues -- -0.36113 -0.35232 -0.34081 -0.33749 -0.33370 Alpha occ. eigenvalues -- -0.26885 -0.25903 -0.25706 Alpha virt. eigenvalues -- -0.06549 -0.02492 -0.00494 0.00442 0.01283 Alpha virt. eigenvalues -- 0.01526 0.02303 0.02986 0.03436 0.04172 Alpha virt. eigenvalues -- 0.04390 0.04567 0.04959 0.05745 0.06213 Alpha virt. eigenvalues -- 0.06653 0.06954 0.07924 0.08498 0.08623 Alpha virt. eigenvalues -- 0.09061 0.09590 0.09753 0.10433 0.10796 Alpha virt. eigenvalues -- 0.11163 0.11954 0.12439 0.12908 0.13632 Alpha virt. eigenvalues -- 0.13865 0.14781 0.15024 0.15207 0.15620 Alpha virt. eigenvalues -- 0.16225 0.16768 0.16987 0.18027 0.18186 Alpha virt. eigenvalues -- 0.18937 0.19225 0.19270 0.19817 0.20198 Alpha virt. eigenvalues -- 0.20208 0.21009 0.21222 0.21617 0.21814 Alpha virt. eigenvalues -- 0.22091 0.22552 0.22876 0.23129 0.23608 Alpha virt. eigenvalues -- 0.24052 0.24313 0.25113 0.25637 0.25901 Alpha virt. eigenvalues -- 0.26747 0.27357 0.27611 0.27815 0.28313 Alpha virt. eigenvalues -- 0.28970 0.29452 0.30082 0.30499 0.31100 Alpha virt. eigenvalues -- 0.31384 0.31781 0.33380 0.33793 0.33851 Alpha virt. eigenvalues -- 0.35688 0.36496 0.37634 0.37960 0.39635 Alpha virt. eigenvalues -- 0.41045 0.41606 0.41887 0.42192 0.44066 Alpha virt. eigenvalues -- 0.45808 0.46465 0.46607 0.47793 0.48912 Alpha virt. eigenvalues -- 0.49930 0.50861 0.50997 0.51930 0.52398 Alpha virt. eigenvalues -- 0.52797 0.53279 0.53552 0.55042 0.55391 Alpha virt. eigenvalues -- 0.56061 0.56538 0.57349 0.58111 0.58996 Alpha virt. eigenvalues -- 0.59878 0.60142 0.60808 0.61541 0.61893 Alpha virt. eigenvalues -- 0.62504 0.62620 0.63650 0.64400 0.64951 Alpha virt. eigenvalues -- 0.65620 0.66329 0.66529 0.68238 0.68302 Alpha virt. eigenvalues -- 0.68716 0.69574 0.70149 0.70344 0.70644 Alpha virt. eigenvalues -- 0.71404 0.71980 0.72960 0.73600 0.74026 Alpha virt. eigenvalues -- 0.75677 0.76402 0.76710 0.77334 0.78245 Alpha virt. eigenvalues -- 0.78940 0.79573 0.81563 0.81797 0.82534 Alpha virt. eigenvalues -- 0.82948 0.84078 0.85042 0.85344 0.86516 Alpha virt. eigenvalues -- 0.87037 0.87763 0.88578 0.90814 0.93254 Alpha virt. eigenvalues -- 0.93864 0.96487 0.97003 0.98493 0.98844 Alpha virt. eigenvalues -- 0.99986 1.01257 1.01904 1.05219 1.05664 Alpha virt. eigenvalues -- 1.06003 1.07053 1.08822 1.10435 1.11528 Alpha virt. eigenvalues -- 1.12440 1.12869 1.13640 1.15190 1.17557 Alpha virt. eigenvalues -- 1.18149 1.18739 1.20582 1.21021 1.21171 Alpha virt. eigenvalues -- 1.22502 1.23015 1.24518 1.26243 1.27570 Alpha virt. eigenvalues -- 1.28197 1.28397 1.30368 1.30564 1.32014 Alpha virt. eigenvalues -- 1.33312 1.33917 1.34606 1.35848 1.36775 Alpha virt. eigenvalues -- 1.37890 1.38340 1.39766 1.41161 1.42376 Alpha virt. eigenvalues -- 1.44641 1.44984 1.46499 1.48931 1.48980 Alpha virt. eigenvalues -- 1.51732 1.52653 1.53115 1.54047 1.58212 Alpha virt. eigenvalues -- 1.64513 1.64826 1.65286 1.66652 1.69794 Alpha virt. eigenvalues -- 1.71684 1.72219 1.74571 1.75117 1.76015 Alpha virt. eigenvalues -- 1.78172 1.78957 1.80260 1.81882 1.83922 Alpha virt. eigenvalues -- 1.86047 1.87747 1.88065 1.90101 1.93468 Alpha virt. eigenvalues -- 1.96507 1.97366 1.98031 1.99798 2.02188 Alpha virt. eigenvalues -- 2.05405 2.07847 2.12030 2.12827 2.14112 Alpha virt. eigenvalues -- 2.19186 2.21248 2.22278 2.23565 2.25187 Alpha virt. eigenvalues -- 2.25559 2.28487 2.29904 2.30638 2.32283 Alpha virt. eigenvalues -- 2.33772 2.34739 2.37242 2.37708 2.38061 Alpha virt. eigenvalues -- 2.38959 2.39516 2.41187 2.42072 2.45308 Alpha virt. eigenvalues -- 2.47236 2.48974 2.51860 2.54987 2.56426 Alpha virt. eigenvalues -- 2.58938 2.62908 2.63818 2.65335 2.65715 Alpha virt. eigenvalues -- 2.68188 2.69027 2.70948 2.74060 2.75238 Alpha virt. eigenvalues -- 2.75754 2.76277 2.78299 2.78844 2.80486 Alpha virt. eigenvalues -- 2.81491 2.83929 2.87239 2.88405 2.89638 Alpha virt. eigenvalues -- 2.90887 2.92334 2.93001 2.94023 2.98211 Alpha virt. eigenvalues -- 3.01120 3.02942 3.05225 3.09012 3.10808 Alpha virt. eigenvalues -- 3.11341 3.12778 3.13614 3.15120 3.17270 Alpha virt. eigenvalues -- 3.17651 3.21674 3.22982 3.24040 3.27902 Alpha virt. eigenvalues -- 3.28593 3.30237 3.30680 3.30726 3.31314 Alpha virt. eigenvalues -- 3.34318 3.34771 3.35760 3.36743 3.36966 Alpha virt. eigenvalues -- 3.39032 3.41329 3.42531 3.43658 3.46057 Alpha virt. eigenvalues -- 3.47278 3.48352 3.48954 3.50170 3.50669 Alpha virt. eigenvalues -- 3.52115 3.52438 3.54858 3.55244 3.56268 Alpha virt. eigenvalues -- 3.56832 3.59927 3.61107 3.63065 3.63296 Alpha virt. eigenvalues -- 3.63621 3.64009 3.65143 3.65916 3.67473 Alpha virt. eigenvalues -- 3.68058 3.71107 3.71924 3.73267 3.74132 Alpha virt. eigenvalues -- 3.75895 3.77759 3.78978 3.80682 3.83028 Alpha virt. eigenvalues -- 3.84227 3.86884 3.87528 3.88630 3.92340 Alpha virt. eigenvalues -- 3.94388 3.95423 3.98702 4.05149 4.06873 Alpha virt. eigenvalues -- 4.10814 4.11350 4.16819 4.19004 4.19589 Alpha virt. eigenvalues -- 4.21513 4.23774 4.24745 4.27270 4.28008 Alpha virt. eigenvalues -- 4.30437 4.34419 4.36749 4.40448 4.49874 Alpha virt. eigenvalues -- 4.52061 4.55748 4.68058 4.70385 4.82207 Alpha virt. eigenvalues -- 4.95683 5.08531 5.30805 5.40760 6.05660 Alpha virt. eigenvalues -- 6.82151 6.88170 7.05705 7.25510 7.30130 Alpha virt. eigenvalues -- 23.69064 23.84403 23.93937 23.97383 24.00415 Alpha virt. eigenvalues -- 24.03781 24.04079 24.06772 24.14489 24.17212 Alpha virt. eigenvalues -- 24.19000 24.20432 50.05939 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.780223 -0.169175 0.178659 -0.199075 -0.018444 0.001780 2 C -0.169175 7.651752 -2.736815 0.438687 -0.384569 0.017513 3 C 0.178659 -2.736815 9.963489 -0.801505 0.544930 0.001518 4 C -0.199075 0.438687 -0.801505 5.444688 -0.045787 -0.030950 5 C -0.018444 -0.384569 0.544930 -0.045787 5.500742 0.394523 6 H 0.001780 0.017513 0.001518 -0.030950 0.394523 0.567198 7 H 0.012475 -0.009719 0.002312 -0.053780 0.420505 -0.026576 8 H -0.005713 -0.022742 -0.006145 -0.007235 0.414454 -0.032106 9 C 0.090364 0.178454 -0.188545 0.217676 -0.193023 -0.009066 10 H 0.005923 0.009614 0.014920 -0.041135 -0.016864 0.003284 11 H -0.008199 -0.006127 -0.007495 -0.037107 0.001947 -0.000515 12 H 0.018397 0.014422 -0.041659 -0.018005 0.004484 0.000046 13 H -0.003254 -0.026013 -0.010859 0.405262 -0.029152 -0.006704 14 C -1.329500 0.626706 -0.091331 0.043235 0.017557 0.000218 15 C 0.355992 -0.390596 -0.577803 0.025332 -0.023176 0.000365 16 C -0.068837 -0.486466 0.140884 0.061426 0.001861 0.000054 17 C -0.591043 0.468271 -0.411869 0.248631 -0.013125 0.000470 18 H 0.020085 -0.068284 -0.013085 -0.000766 0.000376 0.000006 19 H -0.013780 0.029140 0.006120 -0.000160 -0.000002 0.000000 20 C 0.211942 -0.073734 -0.089379 -0.002205 -0.002277 0.000016 21 C -0.019185 0.014662 0.017741 0.000163 0.000127 -0.000000 22 H 0.002548 -0.000884 -0.000076 -0.000001 -0.000000 0.000000 23 H -0.000217 0.004103 0.000653 -0.000034 0.000002 0.000000 24 H -0.004325 0.000553 -0.000410 0.000030 -0.000002 0.000000 25 O 0.012820 0.042655 0.005274 0.000172 0.000025 0.000000 26 H -0.069544 0.031731 0.003577 0.000116 -0.000014 0.000000 27 H 0.402060 -0.022464 -0.026279 -0.006795 -0.002848 0.000024 28 H -0.064988 -0.104403 0.475375 -0.038539 0.008323 0.000061 29 H 0.031437 -0.214271 0.618856 -0.086565 0.010163 -0.000228 7 8 9 10 11 12 1 C 0.012475 -0.005713 0.090364 0.005923 -0.008199 0.018397 2 C -0.009719 -0.022742 0.178454 0.009614 -0.006127 0.014422 3 C 0.002312 -0.006145 -0.188545 0.014920 -0.007495 -0.041659 4 C -0.053780 -0.007235 0.217676 -0.041135 -0.037107 -0.018005 5 C 0.420505 0.414454 -0.193023 -0.016864 0.001947 0.004484 6 H -0.026576 -0.032106 -0.009066 0.003284 -0.000515 0.000046 7 H 0.569969 -0.032998 0.013328 0.000086 -0.000294 -0.000375 8 H -0.032998 0.563821 -0.010602 -0.000417 0.003859 -0.000152 9 C 0.013328 -0.010602 5.326369 0.411765 0.417516 0.409653 10 H 0.000086 -0.000417 0.411765 0.569979 -0.032087 -0.025900 11 H -0.000294 0.003859 0.417516 -0.032087 0.566613 -0.031508 12 H -0.000375 -0.000152 0.409653 -0.025900 -0.031508 0.547951 13 H -0.007103 0.008629 -0.041012 -0.006478 0.008471 -0.004639 14 C -0.002413 0.000191 -0.040588 0.000113 0.003380 -0.009483 15 C 0.000481 -0.000470 0.016388 0.000200 0.000034 0.001516 16 C -0.000454 0.000248 -0.016266 -0.002097 0.001332 0.000293 17 C -0.005979 0.004425 -0.056311 -0.006341 0.001268 0.004874 18 H 0.000001 0.000022 -0.000922 0.000018 0.000030 -0.000386 19 H 0.000000 -0.000000 0.000043 0.000000 0.000001 -0.000011 20 C 0.000007 -0.000014 0.003288 0.000031 0.000093 -0.000450 21 C -0.000001 -0.000000 -0.000159 -0.000002 -0.000001 -0.000037 22 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 23 H 0.000000 0.000000 0.000002 0.000000 -0.000000 0.000001 24 H 0.000000 -0.000000 -0.000005 -0.000000 0.000000 -0.000000 25 O -0.000000 -0.000000 -0.000051 0.000000 0.000000 -0.000003 26 H 0.000000 0.000000 -0.000014 0.000000 -0.000000 -0.000003 27 H 0.000034 0.000002 0.002836 0.000002 0.000008 -0.000054 28 H 0.003641 -0.000187 0.003719 -0.000302 -0.000083 0.000052 29 H -0.000679 0.004092 -0.008257 -0.000107 0.002419 0.000228 13 14 15 16 17 18 1 C -0.003254 -1.329500 0.355992 -0.068837 -0.591043 0.020085 2 C -0.026013 0.626706 -0.390596 -0.486466 0.468271 -0.068284 3 C -0.010859 -0.091331 -0.577803 0.140884 -0.411869 -0.013085 4 C 0.405262 0.043235 0.025332 0.061426 0.248631 -0.000766 5 C -0.029152 0.017557 -0.023176 0.001861 -0.013125 0.000376 6 H -0.006704 0.000218 0.000365 0.000054 0.000470 0.000006 7 H -0.007103 -0.002413 0.000481 -0.000454 -0.005979 0.000001 8 H 0.008629 0.000191 -0.000470 0.000248 0.004425 0.000022 9 C -0.041012 -0.040588 0.016388 -0.016266 -0.056311 -0.000922 10 H -0.006478 0.000113 0.000200 -0.002097 -0.006341 0.000018 11 H 0.008471 0.003380 0.000034 0.001332 0.001268 0.000030 12 H -0.004639 -0.009483 0.001516 0.000293 0.004874 -0.000386 13 H 0.644391 -0.001535 -0.000577 0.002428 0.002598 0.000087 14 C -0.001535 8.135440 0.070622 -0.973650 -0.188064 -0.006220 15 C -0.000577 0.070622 6.715571 -0.206631 -0.341446 0.033047 16 C 0.002428 -0.973650 -0.206631 6.380320 0.878081 -0.008084 17 C 0.002598 -0.188064 -0.341446 0.878081 5.770179 0.378750 18 H 0.000087 -0.006220 0.033047 -0.008084 0.378750 0.584589 19 H -0.000001 0.029303 -0.091466 0.399353 -0.013334 -0.006140 20 C 0.000200 -0.854254 -0.564742 0.926279 0.201219 -0.002214 21 C -0.000022 -0.004033 0.127191 -0.127858 -0.011280 0.001617 22 H -0.000000 -0.006700 -0.011596 0.001183 -0.001387 -0.000001 23 H 0.000000 0.001813 -0.005281 0.007551 0.011164 0.000009 24 H 0.000000 0.015852 0.018361 -0.013418 0.001456 -0.000013 25 O -0.000002 0.193854 -0.011178 -0.156527 -0.017363 0.000023 26 H 0.000026 0.456432 -0.079622 0.000663 -0.000495 0.000094 27 H 0.001518 -0.046542 0.016165 0.002389 0.016991 -0.000421 28 H -0.007390 0.017879 -0.006132 0.003945 0.033282 0.000035 29 H 0.008803 -0.006375 -0.001883 0.007509 -0.020192 0.005557 19 20 21 22 23 24 1 C -0.013780 0.211942 -0.019185 0.002548 -0.000217 -0.004325 2 C 0.029140 -0.073734 0.014662 -0.000884 0.004103 0.000553 3 C 0.006120 -0.089379 0.017741 -0.000076 0.000653 -0.000410 4 C -0.000160 -0.002205 0.000163 -0.000001 -0.000034 0.000030 5 C -0.000002 -0.002277 0.000127 -0.000000 0.000002 -0.000002 6 H 0.000000 0.000016 -0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000007 -0.000001 -0.000000 0.000000 0.000000 8 H -0.000000 -0.000014 -0.000000 0.000000 0.000000 -0.000000 9 C 0.000043 0.003288 -0.000159 0.000000 0.000002 -0.000005 10 H 0.000000 0.000031 -0.000002 -0.000000 0.000000 -0.000000 11 H 0.000001 0.000093 -0.000001 0.000000 -0.000000 0.000000 12 H -0.000011 -0.000450 -0.000037 -0.000000 0.000001 -0.000000 13 H -0.000001 0.000200 -0.000022 -0.000000 0.000000 0.000000 14 C 0.029303 -0.854254 -0.004033 -0.006700 0.001813 0.015852 15 C -0.091466 -0.564742 0.127191 -0.011596 -0.005281 0.018361 16 C 0.399353 0.926279 -0.127858 0.001183 0.007551 -0.013418 17 C -0.013334 0.201219 -0.011280 -0.001387 0.011164 0.001456 18 H -0.006140 -0.002214 0.001617 -0.000001 0.000009 -0.000013 19 H 0.586971 -0.002077 -0.016230 0.000106 -0.000996 -0.000789 20 C -0.002077 6.301130 -0.303959 -0.041726 -0.048142 -0.050442 21 C -0.016230 -0.303959 5.561937 0.438420 0.394291 0.398336 22 H 0.000106 -0.041726 0.438420 0.509697 -0.021654 -0.021588 23 H -0.000996 -0.048142 0.394291 -0.021654 0.548921 -0.033951 24 H -0.000789 -0.050442 0.398336 -0.021588 -0.033951 0.548281 25 O 0.000320 0.093963 0.002828 0.003654 0.002450 0.002662 26 H -0.000416 -0.007762 0.004050 -0.000017 0.000004 -0.000000 27 H 0.000125 -0.002007 0.000185 -0.000001 -0.000001 -0.000001 28 H 0.000027 -0.000716 0.000019 0.000000 -0.000000 0.000000 29 H -0.000055 -0.000150 0.000009 -0.000000 -0.000000 0.000000 25 26 27 28 29 1 C 0.012820 -0.069544 0.402060 -0.064988 0.031437 2 C 0.042655 0.031731 -0.022464 -0.104403 -0.214271 3 C 0.005274 0.003577 -0.026279 0.475375 0.618856 4 C 0.000172 0.000116 -0.006795 -0.038539 -0.086565 5 C 0.000025 -0.000014 -0.002848 0.008323 0.010163 6 H 0.000000 0.000000 0.000024 0.000061 -0.000228 7 H -0.000000 0.000000 0.000034 0.003641 -0.000679 8 H -0.000000 0.000000 0.000002 -0.000187 0.004092 9 C -0.000051 -0.000014 0.002836 0.003719 -0.008257 10 H 0.000000 0.000000 0.000002 -0.000302 -0.000107 11 H 0.000000 -0.000000 0.000008 -0.000083 0.002419 12 H -0.000003 -0.000003 -0.000054 0.000052 0.000228 13 H -0.000002 0.000026 0.001518 -0.007390 0.008803 14 C 0.193854 0.456432 -0.046542 0.017879 -0.006375 15 C -0.011178 -0.079622 0.016165 -0.006132 -0.001883 16 C -0.156527 0.000663 0.002389 0.003945 0.007509 17 C -0.017363 -0.000495 0.016991 0.033282 -0.020192 18 H 0.000023 0.000094 -0.000421 0.000035 0.005557 19 H 0.000320 -0.000416 0.000125 0.000027 -0.000055 20 C 0.093963 -0.007762 -0.002007 -0.000716 -0.000150 21 C 0.002828 0.004050 0.000185 0.000019 0.000009 22 H 0.003654 -0.000017 -0.000001 0.000000 -0.000000 23 H 0.002450 0.000004 -0.000001 -0.000000 -0.000000 24 H 0.002662 -0.000000 -0.000001 0.000000 0.000000 25 O 8.285268 0.007272 0.000268 0.000001 0.000000 26 H 0.007272 0.533405 -0.005936 -0.000036 0.000025 27 H 0.000268 -0.005936 0.582039 0.003076 -0.000124 28 H 0.000001 -0.000036 0.003076 0.588525 -0.035046 29 H 0.000000 0.000025 -0.000124 -0.035046 0.568547 Mulliken charges: 1 1 C -0.559426 2 C 1.187997 3 C -0.971053 4 C 0.484227 5 C -0.590737 6 H 0.119071 7 H 0.117530 8 H 0.119039 9 C -0.526581 10 H 0.115794 11 H 0.116442 12 H 0.130747 13 H 0.062328 14 C -0.051908 15 C 0.931333 16 C -0.755510 17 C -0.343426 18 H 0.082192 19 H 0.093948 20 C 0.308084 21 C -0.478810 22 H 0.150023 23 H 0.139309 24 H 0.139414 25 O -0.468387 26 H 0.126464 27 H 0.085748 28 H 0.119862 29 H 0.116286 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473678 2 C 1.187997 3 C -0.734906 4 C 0.546555 5 C -0.235097 9 C -0.163598 14 C 0.074556 15 C 0.931333 16 C -0.661563 17 C -0.261234 20 C 0.308084 21 C -0.050064 25 O -0.468387 APT charges: 1 1 C -0.125155 2 C 0.150806 3 C 0.058790 4 C 0.134395 5 C 0.062116 6 H -0.039467 7 H -0.022954 8 H -0.021669 9 C 0.033318 10 H -0.026921 11 H -0.018826 12 H -0.013724 13 H -0.052641 14 C 0.034992 15 C -0.362257 16 C 0.053752 17 C -0.145996 18 H 0.027663 19 H 0.040505 20 C 1.079415 21 C -0.121099 22 H 0.015925 23 H 0.013747 24 H 0.014428 25 O -0.792510 26 H 0.075032 27 H 0.028011 28 H -0.045861 29 H -0.033816 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097144 2 C 0.150806 3 C -0.020887 4 C 0.081754 5 C -0.021974 9 C -0.026153 14 C 0.110023 15 C -0.362257 16 C 0.094258 17 C -0.118334 20 C 1.079415 21 C -0.076999 25 O -0.792510 Electronic spatial extent (au): = 3606.1654 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6412 Y= 2.2674 Z= -0.7707 Tot= 3.5652 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0968 YY= -78.3724 ZZ= -82.2767 XY= -11.1986 XZ= 2.3872 YZ= 0.0613 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8482 YY= 3.8762 ZZ= -0.0281 XY= -11.1986 XZ= 2.3872 YZ= 0.0613 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.9571 YYY= -1.7394 ZZZ= 5.3803 XYY= 4.4604 XXY= 42.0745 XXZ= -10.5851 XZZ= -1.0317 YZZ= 0.3793 YYZ= -3.4488 XYZ= -6.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4298.3184 YYYY= -528.2112 ZZZZ= -311.5861 XXXY= -169.5149 XXXZ= 57.9248 YYYX= -6.2727 YYYZ= -8.7382 ZZZX= -3.0550 ZZZY= -2.1546 XXYY= -811.6801 XXZZ= -733.0465 YYZZ= -144.8796 XXYZ= 16.6845 YYXZ= -3.6701 ZZXY= -4.1407 N-N= 7.491717715422D+02 E-N=-2.758175432018D+03 KE= 5.399059326745D+02 Exact polarizability: 207.542 -1.593 138.535 -9.605 -5.161 104.154 Approx polarizability: 267.950 6.661 236.521 -20.775 -17.280 162.798 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 --- -3.4230 -1.1464 -0.0011 0.0007 0.0011 6.7300 Low frequencies --- 35.5169 50.5439 60.5354 Diagonal vibrational polarizability: 20.6740845 4.8833831 59.7383093 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 -- 35.4646 50.5435 60.5351 Red. masses -- 3.0606 3.5680 4.3132 Frc consts -- 0.0023 0.0054 0.0093 IR Inten -- 1.9710 0.0200 2.4327 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.07 -0.01 0.04 0.08 -0.01 -0.02 -0.22 2 6 0.00 -0.06 -0.01 -0.01 0.05 0.11 0.00 0.02 -0.07 3 6 0.00 -0.08 0.01 -0.02 0.05 0.04 0.01 0.03 -0.02 4 6 -0.02 0.07 0.04 0.05 0.02 -0.01 -0.06 0.02 0.03 5 6 -0.02 -0.03 0.09 0.00 -0.16 -0.10 -0.05 -0.12 0.12 6 1 -0.03 0.08 0.12 0.05 -0.16 -0.14 -0.11 -0.11 0.16 7 1 -0.03 -0.13 0.22 -0.14 -0.22 -0.05 -0.08 -0.16 0.18 8 1 0.01 -0.12 -0.03 0.05 -0.24 -0.20 0.05 -0.18 0.09 9 6 0.01 0.21 -0.13 0.24 0.09 -0.07 -0.02 0.07 -0.03 10 1 -0.01 0.31 -0.10 0.26 0.07 -0.09 -0.08 0.06 0.01 11 1 0.04 0.13 -0.26 0.32 0.02 -0.14 0.09 0.02 -0.05 12 1 0.01 0.28 -0.16 0.27 0.23 -0.03 -0.03 0.17 -0.10 13 1 -0.05 0.15 0.16 -0.01 0.08 0.06 -0.16 0.07 0.05 14 6 -0.03 -0.04 -0.08 -0.01 0.02 0.05 -0.01 -0.03 -0.19 15 6 0.00 -0.02 -0.01 -0.03 0.01 0.05 0.01 -0.00 -0.02 16 6 0.03 -0.02 0.06 -0.03 0.03 0.10 0.02 0.03 0.09 17 6 0.03 -0.04 0.05 -0.02 0.05 0.14 0.02 0.04 0.08 18 1 0.05 -0.03 0.09 -0.03 0.06 0.16 0.03 0.07 0.20 19 1 0.06 0.00 0.11 -0.04 0.02 0.11 0.03 0.05 0.21 20 6 0.00 0.01 -0.00 -0.05 -0.03 -0.06 0.03 -0.01 0.06 21 6 0.06 0.06 0.19 -0.08 -0.06 -0.15 -0.03 -0.06 -0.15 22 1 0.06 0.07 0.19 -0.10 -0.10 -0.23 -0.03 -0.08 -0.18 23 1 0.12 -0.05 0.27 -0.17 -0.04 -0.12 -0.11 0.04 -0.21 24 1 0.04 0.18 0.24 -0.01 -0.08 -0.15 0.02 -0.17 -0.19 25 8 -0.04 -0.01 -0.14 -0.04 -0.05 -0.09 0.09 0.03 0.28 26 1 -0.05 -0.05 -0.13 -0.01 0.00 0.02 -0.01 -0.05 -0.28 27 1 -0.05 -0.08 -0.12 0.00 0.04 0.07 -0.03 -0.03 -0.36 28 1 0.02 -0.16 0.11 -0.07 0.05 0.02 0.04 0.03 -0.01 29 1 0.01 -0.14 -0.09 -0.04 0.05 0.04 0.04 0.03 0.00 4 5 6 A A A Frequencies -- 67.5396 142.9790 148.0756 Red. masses -- 3.1845 3.6624 1.0909 Frc consts -- 0.0086 0.0441 0.0141 IR Inten -- 0.4482 0.2957 0.0126 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 -0.02 -0.04 -0.04 -0.04 0.00 0.00 -0.00 2 6 0.00 -0.09 0.06 -0.01 -0.02 0.07 0.00 0.00 -0.01 3 6 -0.01 -0.11 0.01 0.01 0.03 0.13 -0.00 -0.00 -0.01 4 6 0.06 0.01 -0.02 0.09 0.03 0.08 -0.01 -0.00 -0.01 5 6 0.06 0.21 -0.11 0.06 0.05 -0.07 -0.01 -0.01 0.01 6 1 0.13 0.28 -0.14 0.15 0.08 -0.13 -0.02 -0.01 0.01 7 1 0.15 0.24 -0.13 0.01 0.04 -0.06 -0.00 -0.00 0.01 8 1 -0.08 0.27 -0.10 -0.02 0.05 -0.12 0.00 -0.00 0.01 9 6 -0.05 -0.01 -0.02 0.20 0.03 0.11 -0.02 -0.00 -0.01 10 1 0.05 0.08 -0.07 0.26 -0.00 0.06 -0.03 0.00 -0.01 11 1 -0.23 0.04 -0.04 0.19 0.02 0.10 -0.02 -0.00 -0.01 12 1 -0.04 -0.17 0.07 0.23 0.06 0.19 -0.02 -0.01 -0.02 13 1 0.20 -0.03 -0.01 0.14 0.03 0.10 -0.02 -0.00 -0.01 14 6 -0.05 -0.05 -0.03 -0.07 -0.06 -0.16 0.01 0.01 0.02 15 6 -0.00 -0.01 0.04 -0.07 -0.06 -0.17 0.01 0.01 0.03 16 6 0.05 -0.01 0.15 -0.06 -0.06 -0.15 0.01 0.01 0.04 17 6 0.05 -0.05 0.16 -0.04 -0.04 -0.02 0.01 0.01 0.01 18 1 0.09 -0.05 0.23 -0.03 -0.03 0.01 0.01 0.01 0.01 19 1 0.09 0.02 0.21 -0.06 -0.07 -0.19 0.01 0.01 0.04 20 6 -0.02 0.04 -0.02 -0.05 0.00 -0.01 0.01 0.00 0.01 21 6 0.01 0.05 -0.15 0.00 0.05 0.07 -0.00 -0.01 -0.01 22 1 -0.02 0.07 -0.24 0.06 0.13 0.38 0.10 0.09 0.49 23 1 -0.05 0.06 -0.14 0.23 0.11 -0.12 0.30 0.25 -0.46 24 1 0.12 0.01 -0.16 -0.25 -0.08 0.01 -0.43 -0.38 -0.19 25 8 -0.06 0.06 0.01 -0.06 0.04 0.11 0.00 -0.01 -0.04 26 1 -0.09 -0.05 -0.10 -0.08 -0.07 -0.20 0.01 0.01 0.01 27 1 -0.09 -0.12 -0.10 -0.04 -0.04 -0.02 0.00 0.00 -0.02 28 1 -0.02 -0.16 0.07 0.03 0.06 0.10 -0.01 -0.01 -0.01 29 1 -0.04 -0.15 -0.08 -0.03 0.05 0.15 0.00 -0.01 -0.02 7 8 9 A A A Frequencies -- 192.2617 225.5013 245.1332 Red. masses -- 3.2795 1.0500 1.2692 Frc consts -- 0.0714 0.0315 0.0449 IR Inten -- 4.0648 0.1233 0.4101 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.01 -0.00 -0.00 -0.00 -0.02 -0.01 -0.01 2 6 -0.01 0.00 -0.03 -0.00 -0.01 -0.01 0.01 -0.02 -0.01 3 6 -0.01 0.16 -0.04 -0.00 -0.00 0.00 0.02 -0.02 -0.03 4 6 -0.04 0.06 -0.04 -0.00 -0.00 0.01 0.04 0.00 -0.03 5 6 -0.05 -0.02 -0.00 -0.01 0.02 -0.03 0.07 0.04 0.05 6 1 -0.08 -0.10 0.01 0.09 0.48 -0.03 -0.03 -0.25 0.08 7 1 -0.09 0.00 -0.04 0.06 -0.23 0.33 0.10 0.22 -0.20 8 1 0.03 -0.02 0.05 -0.18 -0.16 -0.43 0.16 0.19 0.35 9 6 0.00 0.02 0.02 -0.01 -0.02 0.03 0.04 -0.00 -0.02 10 1 -0.15 -0.14 0.11 -0.27 -0.20 0.18 -0.29 -0.21 0.18 11 1 0.22 0.00 0.14 0.31 -0.06 0.16 0.47 -0.07 0.12 12 1 -0.03 0.15 -0.12 -0.07 0.17 -0.23 -0.03 0.27 -0.35 13 1 -0.11 0.05 -0.09 0.01 -0.01 -0.00 0.03 -0.00 -0.04 14 6 0.07 -0.11 0.05 -0.00 0.01 0.00 -0.02 0.01 0.01 15 6 0.02 -0.14 0.07 0.00 0.01 0.01 -0.02 0.02 0.02 16 6 -0.04 -0.12 0.06 0.01 0.01 0.00 0.00 0.00 0.01 17 6 -0.06 -0.04 0.01 0.01 -0.00 -0.00 0.00 -0.02 -0.01 18 1 -0.12 -0.01 0.00 0.01 -0.01 -0.01 0.01 -0.03 -0.02 19 1 -0.08 -0.14 0.08 0.01 0.01 0.00 0.02 0.01 0.01 20 6 0.01 -0.02 0.01 0.00 0.00 0.00 -0.03 0.01 0.01 21 6 0.20 0.11 -0.07 -0.01 -0.01 0.00 -0.06 -0.01 0.01 22 1 0.15 0.28 -0.12 -0.01 -0.02 -0.00 -0.06 -0.04 0.01 23 1 0.28 0.08 -0.09 -0.02 -0.00 0.00 -0.09 0.00 0.01 24 1 0.31 0.06 -0.09 -0.01 -0.01 -0.00 -0.07 -0.01 0.01 25 8 -0.15 0.06 -0.00 0.01 -0.00 -0.01 -0.02 0.00 -0.00 26 1 0.13 -0.14 0.06 -0.01 0.01 0.01 -0.03 0.01 0.01 27 1 0.12 -0.01 -0.03 -0.01 -0.01 -0.00 -0.04 -0.03 -0.01 28 1 0.06 0.27 -0.15 0.01 0.00 -0.00 0.02 -0.03 -0.01 29 1 -0.09 0.25 0.08 -0.00 0.00 0.01 -0.00 -0.03 -0.05 10 11 12 A A A Frequencies -- 276.9825 282.6505 349.2695 Red. masses -- 2.5362 3.7649 2.6043 Frc consts -- 0.1146 0.1772 0.1872 IR Inten -- 0.1131 0.5135 1.5092 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 0.08 -0.06 -0.08 -0.15 0.00 -0.12 0.07 2 6 -0.03 -0.01 0.08 -0.04 -0.09 -0.15 0.03 -0.13 0.03 3 6 -0.07 -0.04 0.06 -0.02 -0.02 0.04 0.02 0.17 -0.03 4 6 -0.09 0.01 0.04 -0.06 0.07 0.10 -0.00 0.07 -0.05 5 6 -0.15 0.00 -0.12 -0.12 0.03 -0.06 -0.01 -0.04 -0.02 6 1 -0.05 -0.31 -0.24 -0.01 -0.10 -0.16 -0.04 -0.08 -0.00 7 1 -0.30 0.18 -0.40 -0.24 0.11 -0.19 -0.10 -0.09 0.02 8 1 -0.15 0.13 0.08 -0.15 0.08 -0.01 0.09 -0.11 -0.05 9 6 -0.06 0.04 0.01 0.13 0.05 0.16 -0.05 0.03 0.01 10 1 -0.27 -0.08 0.14 0.27 -0.05 0.05 -0.03 0.03 -0.01 11 1 0.22 -0.02 0.08 0.12 0.06 0.17 -0.14 0.08 0.05 12 1 -0.10 0.23 -0.21 0.19 0.10 0.35 -0.06 -0.08 0.03 13 1 -0.07 0.02 0.07 -0.05 0.07 0.11 -0.06 0.06 -0.10 14 6 -0.01 -0.01 -0.02 -0.01 0.01 0.06 -0.02 -0.02 0.00 15 6 0.04 0.00 -0.09 0.05 0.07 0.18 0.01 0.02 -0.04 16 6 0.03 0.02 -0.03 0.04 0.02 0.03 0.08 -0.02 0.00 17 6 0.03 0.02 0.07 0.00 -0.07 -0.17 0.08 -0.12 0.04 18 1 0.08 -0.00 0.10 0.02 -0.11 -0.26 0.15 -0.15 0.06 19 1 0.02 0.02 -0.04 0.07 0.04 0.06 0.14 0.02 0.01 20 6 0.08 -0.01 -0.05 0.04 0.04 0.08 0.00 0.07 -0.04 21 6 0.10 0.00 -0.00 -0.02 -0.02 -0.03 -0.13 0.00 0.03 22 1 0.10 0.03 0.04 -0.03 -0.07 -0.13 -0.09 -0.16 0.07 23 1 0.15 -0.03 0.00 -0.14 0.06 -0.04 -0.21 0.03 0.05 24 1 0.07 0.03 0.01 0.05 -0.08 -0.05 -0.25 0.06 0.04 25 8 0.13 -0.02 0.01 0.05 -0.01 -0.08 0.05 0.06 -0.01 26 1 -0.05 0.01 -0.03 -0.05 0.04 0.09 -0.09 0.02 0.02 27 1 0.01 -0.00 0.11 -0.10 -0.11 -0.22 -0.05 -0.15 0.13 28 1 -0.09 -0.08 0.11 0.12 -0.04 0.12 0.19 0.40 -0.26 29 1 -0.06 -0.08 -0.00 -0.01 -0.03 0.01 -0.20 0.37 0.21 13 14 15 A A A Frequencies -- 374.7292 401.0506 416.8243 Red. masses -- 2.7305 2.4681 2.8273 Frc consts -- 0.2259 0.2339 0.2894 IR Inten -- 0.9394 0.9387 0.0077 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.05 0.05 -0.07 -0.02 -0.04 -0.03 -0.04 -0.20 2 6 -0.09 -0.05 0.02 -0.03 -0.01 0.07 -0.00 -0.00 -0.00 3 6 -0.10 0.03 -0.07 -0.00 0.08 0.14 -0.00 0.02 0.02 4 6 -0.06 -0.01 -0.10 0.08 -0.10 0.06 -0.01 -0.03 0.02 5 6 0.01 0.08 0.13 0.09 -0.02 -0.02 -0.01 0.01 0.00 6 1 -0.18 0.25 0.30 0.14 -0.04 -0.07 0.01 0.02 -0.01 7 1 0.28 0.03 0.25 0.09 0.02 -0.08 0.02 0.03 -0.01 8 1 0.02 0.08 0.15 0.01 0.02 0.00 -0.05 0.03 0.01 9 6 0.13 -0.05 -0.03 -0.07 -0.00 -0.10 0.00 -0.00 -0.03 10 1 0.30 -0.16 -0.16 -0.19 0.24 0.02 -0.00 0.04 -0.02 11 1 0.14 -0.06 -0.04 -0.08 -0.08 -0.26 0.01 -0.03 -0.08 12 1 0.21 0.04 0.19 -0.13 -0.02 -0.30 0.00 0.03 -0.04 13 1 -0.09 -0.02 -0.12 0.13 -0.10 0.08 -0.00 -0.03 0.01 14 6 -0.09 0.01 0.02 -0.06 0.01 -0.04 0.04 0.04 0.20 15 6 -0.01 0.03 -0.04 -0.00 0.05 0.10 0.01 -0.00 0.01 16 6 -0.03 0.04 0.00 -0.04 0.03 -0.01 -0.03 -0.04 -0.19 17 6 -0.04 -0.02 0.03 -0.05 -0.02 -0.08 0.04 0.03 0.19 18 1 0.02 -0.04 0.04 -0.05 -0.05 -0.17 0.08 0.08 0.40 19 1 -0.01 0.05 0.01 -0.03 0.03 -0.06 -0.09 -0.09 -0.45 20 6 0.05 -0.01 -0.03 0.03 0.00 0.07 0.00 0.00 -0.02 21 6 0.11 0.01 -0.02 0.07 0.01 -0.02 -0.01 0.00 0.01 22 1 0.09 0.11 -0.02 0.03 0.09 -0.11 -0.00 -0.01 0.02 23 1 0.19 -0.02 -0.02 0.05 0.04 -0.06 0.00 -0.01 0.02 24 1 0.15 0.01 -0.02 0.19 -0.08 -0.06 -0.04 0.03 0.02 25 8 0.13 -0.05 -0.01 0.06 -0.05 -0.03 0.00 0.01 -0.01 26 1 -0.15 0.05 0.04 -0.12 0.02 -0.12 0.08 0.08 0.44 27 1 -0.11 -0.05 0.07 -0.10 -0.05 -0.10 -0.08 -0.09 -0.43 28 1 -0.09 0.10 -0.15 0.03 0.31 -0.13 0.01 0.06 -0.04 29 1 -0.20 0.09 -0.02 -0.06 0.26 0.41 0.00 0.05 0.09 16 17 18 A A A Frequencies -- 423.8013 471.8544 516.9529 Red. masses -- 2.2651 3.3435 3.4032 Frc consts -- 0.2397 0.4386 0.5358 IR Inten -- 0.4808 2.2558 5.2394 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 -0.02 -0.02 0.02 0.02 0.04 -0.01 0.02 2 6 -0.02 -0.02 0.02 0.06 -0.08 -0.12 0.08 0.01 0.22 3 6 -0.00 -0.01 -0.04 0.09 0.03 -0.01 -0.02 0.01 -0.04 4 6 0.10 0.16 -0.06 -0.02 -0.04 0.05 -0.07 0.03 -0.09 5 6 0.11 -0.09 -0.03 -0.05 0.02 -0.01 -0.08 0.02 0.02 6 1 0.04 -0.22 -0.00 0.04 0.02 -0.08 -0.16 0.05 0.08 7 1 -0.11 -0.18 0.04 -0.06 0.05 -0.07 -0.02 0.00 0.06 8 1 0.37 -0.24 -0.09 -0.15 0.06 -0.01 -0.04 0.01 0.03 9 6 -0.07 0.04 0.10 0.01 0.01 -0.01 0.01 -0.02 -0.02 10 1 -0.16 -0.08 0.15 0.03 0.07 -0.01 0.08 -0.15 -0.08 11 1 -0.16 0.21 0.36 0.02 -0.04 -0.09 0.04 0.00 0.05 12 1 -0.12 -0.20 0.02 0.02 0.07 0.01 0.05 0.02 0.09 13 1 0.10 0.16 -0.07 -0.04 -0.04 0.04 -0.12 0.03 -0.11 14 6 -0.06 0.04 0.02 -0.03 0.16 0.03 0.01 0.04 -0.13 15 6 -0.04 0.04 0.01 -0.07 0.09 -0.09 0.05 0.07 0.10 16 6 -0.03 0.03 -0.03 0.08 0.09 0.03 0.07 0.02 -0.16 17 6 -0.02 -0.01 0.02 0.10 -0.04 0.01 0.11 -0.01 0.03 18 1 0.00 -0.02 0.02 0.17 -0.04 0.12 0.13 -0.08 -0.18 19 1 -0.01 0.04 -0.08 0.24 0.20 0.11 0.07 0.00 -0.46 20 6 -0.01 -0.03 0.01 -0.13 -0.14 -0.03 -0.00 -0.03 0.17 21 6 0.08 0.00 -0.01 0.09 -0.05 -0.00 0.02 -0.06 0.01 22 1 0.04 0.14 -0.04 0.02 0.28 0.02 -0.03 -0.03 -0.16 23 1 0.16 -0.03 -0.03 0.36 -0.18 -0.01 -0.10 0.08 -0.08 24 1 0.17 -0.03 -0.02 0.23 -0.04 0.01 0.20 -0.26 -0.07 25 8 0.03 -0.06 0.00 -0.13 -0.12 0.08 -0.13 -0.03 -0.02 26 1 -0.09 0.06 0.04 -0.04 0.20 0.16 -0.07 0.00 -0.39 27 1 -0.12 -0.04 -0.06 -0.11 -0.02 0.19 -0.04 -0.07 -0.19 28 1 -0.02 -0.15 0.12 0.24 0.17 -0.13 -0.12 -0.05 -0.00 29 1 -0.07 -0.12 -0.26 0.06 0.15 0.18 -0.09 -0.02 -0.12 19 20 21 A A A Frequencies -- 590.9360 607.7275 653.0534 Red. masses -- 3.8838 2.3822 6.8716 Frc consts -- 0.7991 0.5184 1.7266 IR Inten -- 16.6424 19.7924 0.6078 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 0.04 -0.02 -0.01 0.03 0.29 -0.20 -0.02 2 6 0.10 0.01 -0.04 -0.06 -0.02 -0.11 -0.00 -0.12 0.02 3 6 0.12 -0.00 -0.06 -0.02 -0.01 0.01 -0.01 -0.04 0.00 4 6 -0.02 -0.01 0.02 0.02 -0.00 0.02 0.00 -0.01 0.01 5 6 -0.05 0.01 -0.00 0.03 -0.01 -0.00 0.00 -0.00 0.00 6 1 0.02 0.02 -0.05 0.04 -0.01 -0.01 0.02 0.00 -0.01 7 1 -0.07 0.03 -0.04 0.02 -0.01 -0.01 0.01 0.00 -0.01 8 1 -0.13 0.03 -0.02 0.04 -0.01 -0.00 -0.01 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.00 0.00 10 1 0.03 -0.00 -0.02 -0.02 0.04 0.02 0.00 0.01 0.01 11 1 0.02 -0.02 -0.02 -0.01 0.01 0.00 0.00 -0.01 -0.01 12 1 0.02 0.04 0.04 -0.01 -0.01 -0.01 0.00 -0.00 -0.01 13 1 -0.07 -0.01 -0.01 0.04 -0.00 0.03 0.01 -0.01 0.03 14 6 -0.02 0.00 -0.05 -0.02 -0.02 -0.02 0.27 0.21 -0.09 15 6 -0.12 -0.04 -0.01 0.01 -0.02 -0.15 -0.00 0.12 -0.03 16 6 -0.05 -0.13 -0.03 -0.02 0.03 -0.04 -0.28 0.21 0.01 17 6 -0.01 -0.06 0.08 -0.00 0.04 0.04 -0.27 -0.20 0.09 18 1 -0.11 0.02 0.17 0.08 0.08 0.32 -0.15 -0.27 0.08 19 1 0.01 -0.10 -0.04 0.00 0.06 0.21 -0.17 0.28 -0.02 20 6 -0.11 0.06 0.17 0.10 0.04 0.20 0.01 -0.00 0.00 21 6 -0.09 0.22 -0.01 0.05 -0.08 0.04 -0.01 0.03 -0.01 22 1 -0.21 0.49 -0.23 0.03 -0.26 -0.21 -0.00 0.01 -0.01 23 1 -0.11 0.36 -0.15 -0.32 0.24 -0.13 -0.03 0.04 -0.00 24 1 0.23 -0.06 -0.12 0.20 -0.41 -0.10 -0.03 0.03 -0.01 25 8 0.17 -0.14 -0.05 -0.06 0.04 -0.07 -0.01 0.01 -0.00 26 1 0.11 -0.05 -0.03 -0.00 0.06 0.26 0.17 0.27 -0.08 27 1 -0.01 0.05 0.14 0.06 0.06 0.33 0.19 -0.26 0.02 28 1 0.14 -0.03 -0.02 0.03 0.03 -0.02 -0.04 -0.12 0.09 29 1 0.17 -0.02 -0.06 -0.02 0.01 0.04 0.01 -0.10 -0.09 22 23 24 A A A Frequencies -- 699.8198 752.5688 804.6498 Red. masses -- 3.5968 3.7910 2.1537 Frc consts -- 1.0379 1.2650 0.8216 IR Inten -- 8.3238 0.4107 14.7202 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.09 0.08 -0.05 0.05 -0.14 -0.00 0.04 -0.01 2 6 0.09 -0.01 -0.05 0.12 0.04 0.22 0.01 -0.01 -0.06 3 6 0.20 -0.00 -0.13 0.08 0.04 0.06 0.01 0.03 0.16 4 6 0.00 -0.03 0.04 0.00 0.05 -0.05 0.02 0.09 -0.05 5 6 -0.04 0.00 0.01 -0.08 0.02 0.01 -0.08 0.04 0.00 6 1 0.11 0.01 -0.10 -0.14 0.01 0.05 -0.25 -0.03 0.12 7 1 -0.09 0.04 -0.06 -0.10 -0.00 0.04 -0.13 -0.04 0.11 8 1 -0.18 0.04 -0.03 -0.02 -0.01 0.01 0.15 -0.05 0.01 9 6 -0.00 0.02 0.02 0.01 -0.06 -0.06 0.03 -0.09 -0.10 10 1 0.02 0.05 0.01 0.01 -0.13 -0.08 -0.01 -0.19 -0.09 11 1 0.01 -0.02 -0.03 -0.00 -0.02 0.01 -0.02 -0.01 0.03 12 1 0.01 0.06 0.04 0.01 -0.09 -0.05 0.00 -0.22 -0.13 13 1 -0.10 -0.02 -0.01 -0.04 0.04 -0.09 0.11 0.08 -0.01 14 6 -0.11 0.05 -0.04 -0.01 0.09 0.11 -0.00 0.03 -0.06 15 6 -0.06 0.02 0.11 -0.10 -0.04 -0.20 -0.00 0.02 0.12 16 6 -0.12 -0.07 -0.02 0.01 -0.05 0.14 -0.01 -0.06 -0.07 17 6 -0.08 -0.08 0.11 -0.05 -0.12 -0.10 -0.00 -0.05 -0.01 18 1 -0.23 -0.02 0.03 -0.17 -0.11 -0.27 0.07 0.08 0.52 19 1 -0.13 -0.10 -0.27 0.12 0.03 0.36 0.09 0.02 0.22 20 6 0.10 0.05 -0.05 0.03 0.04 0.03 -0.00 0.01 -0.02 21 6 0.11 -0.15 0.00 0.05 -0.06 0.02 0.01 -0.02 -0.02 22 1 0.19 -0.39 0.08 0.05 -0.16 -0.06 0.03 -0.02 0.07 23 1 0.02 -0.16 0.06 -0.09 0.07 -0.04 0.08 -0.11 0.04 24 1 -0.07 -0.04 0.04 0.09 -0.18 -0.03 -0.06 0.09 0.03 25 8 0.02 0.11 -0.02 0.01 0.04 -0.02 0.01 0.01 0.00 26 1 -0.14 -0.00 -0.27 0.10 0.11 0.34 0.06 0.03 0.06 27 1 -0.23 -0.01 0.03 -0.18 -0.04 -0.28 0.05 0.09 0.38 28 1 0.27 0.00 -0.11 -0.04 -0.10 0.18 0.03 -0.06 0.28 29 1 0.25 0.02 -0.07 0.08 -0.06 -0.10 0.03 -0.06 0.02 25 26 27 A A A Frequencies -- 836.5204 851.2043 871.2571 Red. masses -- 3.8411 1.3613 1.6080 Frc consts -- 1.5837 0.5811 0.7192 IR Inten -- 1.1715 3.3635 18.5592 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.18 0.05 0.00 -0.02 0.05 -0.03 -0.05 -0.11 2 6 -0.02 0.00 0.01 0.01 0.01 0.06 0.03 0.02 0.11 3 6 0.23 0.05 0.00 0.02 0.02 -0.05 0.04 0.02 -0.06 4 6 0.06 0.08 0.01 -0.01 -0.03 0.01 -0.02 -0.04 -0.00 5 6 -0.12 0.04 0.04 0.02 -0.02 0.00 0.02 -0.02 0.00 6 1 -0.03 -0.02 -0.03 0.09 0.02 -0.05 0.12 0.04 -0.06 7 1 -0.30 0.02 0.03 0.05 0.02 -0.05 0.08 0.04 -0.07 8 1 -0.11 -0.01 -0.03 -0.09 0.03 -0.00 -0.14 0.05 0.00 9 6 0.04 -0.10 -0.09 -0.01 0.02 0.03 -0.02 0.04 0.04 10 1 -0.02 -0.09 -0.05 0.00 0.07 0.03 0.02 0.08 0.02 11 1 -0.03 -0.05 -0.04 0.01 -0.01 -0.02 0.01 -0.01 -0.03 12 1 -0.00 -0.23 -0.17 -0.00 0.07 0.03 -0.00 0.11 0.06 13 1 -0.03 0.07 -0.05 -0.09 -0.03 -0.04 -0.13 -0.04 -0.07 14 6 -0.07 -0.18 0.06 -0.00 -0.01 0.05 -0.03 -0.04 -0.07 15 6 0.08 -0.00 -0.04 0.01 0.01 0.01 0.02 0.02 0.06 16 6 -0.07 0.19 0.00 -0.02 0.00 -0.09 -0.01 0.02 -0.02 17 6 -0.02 0.16 -0.01 -0.02 -0.01 -0.09 -0.01 0.01 -0.02 18 1 0.05 0.08 -0.18 0.12 0.12 0.54 0.02 0.02 0.06 19 1 -0.24 0.09 -0.09 0.10 0.13 0.59 0.00 0.04 0.11 20 6 0.01 -0.03 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 21 6 -0.03 0.05 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.02 22 1 -0.04 0.09 -0.03 0.00 0.02 0.03 0.01 0.02 0.05 23 1 -0.04 0.07 -0.01 0.02 -0.03 0.01 0.06 -0.08 0.03 24 1 -0.01 0.02 -0.01 -0.02 0.04 0.01 -0.05 0.09 0.02 25 8 -0.02 -0.03 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 26 1 -0.30 -0.08 0.03 -0.09 -0.05 -0.24 0.05 0.10 0.56 27 1 0.03 -0.16 -0.08 -0.07 -0.09 -0.34 0.12 0.09 0.65 28 1 0.30 -0.09 0.20 -0.05 -0.03 -0.02 -0.09 -0.04 -0.03 29 1 0.31 -0.06 -0.16 0.03 -0.02 -0.10 0.04 -0.03 -0.14 28 29 30 A A A Frequencies -- 894.2217 933.2574 950.0355 Red. masses -- 1.5426 1.2598 1.9201 Frc consts -- 0.7268 0.6465 1.0211 IR Inten -- 2.6971 2.3322 1.0075 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 -0.00 -0.01 0.00 0.01 -0.03 0.01 2 6 -0.02 0.00 -0.05 0.01 0.00 0.00 0.01 0.00 -0.04 3 6 -0.05 0.16 0.00 0.03 -0.01 0.03 0.08 0.04 0.13 4 6 -0.00 0.01 0.05 -0.07 0.01 -0.01 -0.12 -0.03 -0.09 5 6 0.04 -0.01 0.01 0.06 0.06 -0.03 0.07 -0.08 -0.09 6 1 0.14 0.03 -0.06 -0.05 -0.16 0.02 -0.17 0.17 0.11 7 1 0.04 0.02 -0.04 -0.24 -0.10 0.12 0.61 0.01 -0.10 8 1 -0.09 0.03 -0.01 0.42 -0.16 -0.13 -0.03 0.11 0.13 9 6 0.02 -0.06 0.02 -0.08 -0.03 0.03 -0.05 0.07 -0.00 10 1 -0.03 0.29 0.10 0.17 0.01 -0.14 0.03 -0.19 -0.09 11 1 -0.03 -0.21 -0.29 0.19 -0.28 -0.27 0.02 0.14 0.17 12 1 -0.03 0.02 -0.16 0.05 0.47 0.24 0.01 0.10 0.18 13 1 -0.18 -0.09 -0.21 0.18 -0.20 -0.21 -0.25 0.05 -0.03 14 6 -0.00 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.03 0.02 15 6 -0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.01 16 6 0.04 -0.03 0.02 -0.01 0.01 -0.00 -0.01 0.02 0.03 17 6 0.02 -0.04 0.02 -0.00 0.01 -0.00 -0.00 0.00 -0.01 18 1 0.01 -0.06 -0.05 -0.00 0.01 -0.00 0.01 0.03 0.09 19 1 0.07 -0.03 -0.14 -0.02 0.01 0.01 -0.05 -0.02 -0.20 20 6 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.02 0.02 -0.01 21 6 0.00 -0.02 0.01 0.00 0.00 -0.00 -0.00 -0.03 0.01 22 1 -0.01 0.02 -0.01 0.00 -0.01 0.00 -0.03 0.06 -0.03 23 1 0.03 -0.01 -0.01 -0.01 0.01 0.00 0.05 -0.02 -0.02 24 1 0.05 -0.04 -0.00 -0.01 0.01 -0.00 0.09 -0.08 -0.00 25 8 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 26 1 -0.03 0.01 -0.05 -0.02 -0.01 0.00 -0.07 -0.04 -0.09 27 1 -0.02 -0.03 -0.02 -0.01 -0.01 0.00 0.01 -0.04 -0.01 28 1 -0.15 -0.23 0.45 0.07 -0.01 0.05 0.07 -0.07 0.26 29 1 0.03 -0.15 -0.49 0.06 -0.01 0.03 0.24 -0.07 0.03 31 32 33 A A A Frequencies -- 958.0927 967.2474 973.9239 Red. masses -- 2.1618 1.4948 1.3845 Frc consts -- 1.1692 0.8240 0.7738 IR Inten -- 44.3076 0.0153 0.0065 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.05 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 2 6 0.01 -0.02 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.03 3 6 0.01 0.02 0.02 -0.02 0.01 0.00 -0.00 -0.01 -0.03 4 6 -0.02 -0.00 -0.01 -0.06 0.06 0.06 0.02 -0.01 0.00 5 6 0.01 -0.02 -0.02 0.11 -0.01 0.07 -0.02 0.01 0.02 6 1 -0.03 0.05 0.02 0.54 -0.06 -0.26 0.03 -0.03 -0.02 7 1 0.14 0.01 -0.02 -0.19 0.08 -0.12 -0.11 0.00 0.01 8 1 -0.03 0.03 0.03 -0.18 0.00 -0.11 -0.01 -0.02 -0.02 9 6 -0.00 0.01 0.01 -0.05 -0.04 -0.11 0.00 -0.00 0.01 10 1 -0.01 0.02 0.01 0.11 -0.46 -0.27 -0.00 0.04 0.02 11 1 -0.01 0.00 -0.00 0.10 0.04 0.14 0.00 -0.01 -0.02 12 1 -0.00 0.01 -0.00 0.05 0.01 0.19 -0.00 0.00 -0.01 13 1 -0.08 -0.00 -0.05 -0.23 0.19 0.17 0.05 -0.02 -0.01 14 6 -0.01 0.06 -0.01 0.01 0.01 -0.00 0.00 0.00 0.01 15 6 0.05 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 16 6 0.01 0.01 0.01 0.01 -0.01 0.00 0.02 0.02 0.11 17 6 -0.00 -0.04 0.00 0.00 -0.01 -0.00 -0.02 -0.02 -0.12 18 1 0.02 -0.04 0.04 0.01 -0.01 0.02 0.13 0.14 0.66 19 1 -0.04 -0.02 -0.05 0.01 -0.01 -0.03 -0.12 -0.13 -0.63 20 6 0.13 -0.13 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.02 21 6 0.04 0.18 -0.04 0.00 0.00 -0.00 0.00 0.00 0.02 22 1 0.19 -0.42 0.04 0.00 -0.01 -0.00 -0.01 -0.00 -0.05 23 1 -0.45 0.31 0.08 -0.01 0.01 0.00 -0.03 0.06 -0.03 24 1 -0.46 0.28 -0.02 -0.01 0.00 -0.00 0.04 -0.08 -0.01 25 8 -0.06 -0.09 0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 26 1 -0.04 0.07 -0.03 0.01 0.01 -0.01 -0.01 -0.02 -0.08 27 1 -0.15 0.00 0.03 0.00 0.01 0.00 0.02 0.02 0.07 28 1 0.03 -0.03 0.10 -0.02 0.00 0.02 -0.05 0.02 -0.08 29 1 0.00 -0.02 -0.05 -0.05 0.01 -0.00 -0.04 0.01 -0.01 34 35 36 A A A Frequencies -- 1000.6325 1037.0594 1048.1105 Red. masses -- 1.3601 2.8855 1.9005 Frc consts -- 0.8024 1.8285 1.2301 IR Inten -- 0.5843 5.6774 0.6996 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.11 -0.04 0.21 -0.03 -0.00 -0.00 -0.01 2 6 -0.00 -0.00 -0.01 0.02 -0.01 -0.01 -0.00 -0.00 -0.00 3 6 -0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 4 6 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 5 6 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 1 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 7 1 0.02 -0.00 0.00 0.01 0.00 -0.01 0.00 -0.00 -0.00 8 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 6 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 10 1 -0.00 -0.01 -0.00 -0.00 0.02 0.01 -0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.00 -0.00 -0.00 12 1 0.00 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 13 1 -0.01 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 14 6 -0.02 -0.02 -0.13 -0.02 -0.19 0.04 0.01 0.01 0.04 15 6 0.00 0.00 0.01 0.04 -0.00 -0.01 -0.02 -0.01 -0.07 16 6 0.00 0.00 0.02 -0.04 0.19 -0.03 0.01 0.00 0.03 17 6 -0.00 -0.00 -0.02 -0.02 -0.20 0.05 -0.00 0.00 -0.00 18 1 0.01 0.02 0.09 0.26 -0.36 0.02 0.00 0.01 0.02 19 1 -0.02 -0.02 -0.10 0.23 0.35 -0.12 -0.03 -0.03 -0.13 20 6 0.00 0.00 0.02 0.02 -0.01 0.00 0.04 0.04 0.20 21 6 -0.00 -0.01 -0.03 -0.03 -0.01 0.00 -0.03 -0.03 -0.15 22 1 0.01 0.01 0.05 -0.05 0.10 -0.01 0.06 0.06 0.32 23 1 0.06 -0.09 0.03 0.05 -0.02 -0.01 0.31 -0.48 0.19 24 1 -0.05 0.10 0.02 0.05 -0.01 0.01 -0.26 0.54 0.09 25 8 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.01 -0.01 -0.04 26 1 0.14 0.14 0.72 0.29 -0.37 0.02 -0.04 -0.04 -0.21 27 1 -0.11 -0.11 -0.58 0.22 0.37 -0.12 0.01 0.01 0.08 28 1 0.02 -0.00 0.02 -0.00 -0.00 0.01 0.00 0.00 0.00 29 1 0.01 0.00 0.01 -0.07 0.00 -0.02 0.00 -0.00 -0.00 37 38 39 A A A Frequencies -- 1089.9409 1098.9856 1131.6338 Red. masses -- 2.5188 1.5107 2.1672 Frc consts -- 1.7630 1.0750 1.6352 IR Inten -- 1.9603 6.1132 2.0167 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.07 0.00 -0.02 0.04 -0.01 0.02 -0.01 -0.02 2 6 -0.02 -0.01 0.01 0.01 -0.07 0.03 0.04 0.03 0.05 3 6 0.03 -0.01 0.00 0.01 -0.08 0.02 -0.03 -0.01 -0.11 4 6 -0.00 0.01 -0.01 -0.05 0.10 -0.02 -0.15 0.06 0.17 5 6 -0.00 -0.01 0.00 0.03 -0.04 -0.00 0.06 0.03 -0.11 6 1 0.01 0.01 -0.01 0.09 0.07 -0.03 -0.25 -0.01 0.12 7 1 0.01 0.01 -0.01 0.13 0.04 -0.08 0.24 -0.10 0.10 8 1 -0.03 0.01 0.00 -0.11 0.05 0.03 0.43 -0.03 0.04 9 6 -0.00 -0.00 0.01 0.02 -0.06 0.03 0.06 -0.08 -0.03 10 1 0.00 0.02 0.01 -0.01 0.22 0.09 -0.09 0.05 0.09 11 1 0.00 -0.02 -0.02 -0.04 -0.16 -0.22 -0.09 -0.07 -0.09 12 1 -0.00 0.02 -0.00 -0.02 0.01 -0.14 -0.02 -0.23 -0.20 13 1 -0.04 -0.00 -0.06 -0.27 0.07 -0.20 -0.11 0.21 0.44 14 6 0.01 0.07 -0.01 0.04 0.02 -0.01 -0.03 -0.02 0.01 15 6 0.24 -0.02 -0.04 -0.02 -0.04 0.01 0.01 0.02 -0.00 16 6 0.02 -0.05 0.01 -0.04 0.02 0.00 0.02 -0.00 -0.00 17 6 -0.08 -0.05 0.03 0.03 0.07 -0.02 -0.02 -0.02 -0.01 18 1 -0.20 0.01 0.04 0.11 0.03 -0.00 -0.14 0.07 0.08 19 1 -0.18 -0.18 0.07 -0.22 -0.08 0.06 0.11 0.05 -0.03 20 6 0.12 -0.08 -0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 21 6 -0.15 -0.01 0.03 0.00 -0.01 0.00 -0.00 0.00 -0.00 22 1 -0.30 0.59 -0.06 -0.00 0.01 -0.00 0.00 -0.01 0.00 23 1 0.23 -0.06 -0.11 0.02 -0.02 0.00 -0.01 0.01 -0.00 24 1 0.25 -0.02 0.04 0.02 -0.02 -0.00 -0.01 0.01 0.00 25 8 -0.04 0.03 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 26 1 -0.27 0.24 0.01 0.27 -0.11 -0.03 -0.19 0.07 0.03 27 1 -0.16 0.02 0.02 -0.11 -0.01 0.03 0.12 0.05 0.02 28 1 0.09 0.00 0.01 0.49 0.05 0.04 0.20 0.00 -0.03 29 1 -0.03 0.01 0.00 -0.46 0.07 0.03 0.11 0.05 0.07 40 41 42 A A A Frequencies -- 1146.5266 1188.5754 1206.3286 Red. masses -- 1.3771 1.7727 1.1599 Frc consts -- 1.0665 1.4755 0.9945 IR Inten -- 9.8440 15.2448 37.5946 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.01 0.00 0.00 -0.00 0.03 0.03 -0.01 2 6 -0.01 0.01 -0.00 0.02 -0.01 0.00 -0.02 0.00 0.00 3 6 0.01 -0.06 0.04 -0.02 0.02 -0.05 0.01 0.00 -0.00 4 6 0.01 0.04 -0.06 0.15 0.07 0.09 0.00 0.00 0.00 5 6 -0.00 -0.02 0.03 -0.07 -0.09 -0.05 -0.00 -0.00 -0.00 6 1 0.10 0.03 -0.04 -0.23 0.19 0.11 -0.01 0.01 0.00 7 1 -0.01 0.04 -0.06 0.35 -0.01 -0.05 0.01 -0.00 -0.00 8 1 -0.15 0.02 -0.00 -0.19 0.14 0.22 -0.00 0.00 0.01 9 6 -0.00 -0.01 0.03 -0.11 -0.04 -0.02 -0.00 -0.00 0.00 10 1 0.02 0.09 0.02 0.19 -0.17 -0.23 0.00 0.00 -0.00 11 1 0.00 -0.07 -0.09 0.23 -0.20 -0.10 0.00 -0.01 -0.01 12 1 -0.01 0.06 -0.03 0.02 0.28 0.24 -0.00 0.01 -0.00 13 1 -0.08 0.00 -0.17 0.31 0.10 0.23 0.01 0.01 0.02 14 6 -0.06 -0.02 0.02 -0.01 -0.00 0.00 -0.02 0.02 -0.00 15 6 -0.00 0.03 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 16 6 0.07 -0.02 -0.01 0.00 0.00 -0.00 -0.05 -0.03 0.01 17 6 -0.07 -0.01 0.02 -0.00 0.01 -0.00 0.05 -0.03 -0.00 18 1 -0.38 0.15 0.04 -0.04 0.04 0.01 0.50 -0.27 -0.04 19 1 0.33 0.13 -0.09 -0.00 0.00 0.00 -0.43 -0.25 0.13 20 6 -0.02 0.01 0.00 0.00 -0.00 -0.00 -0.04 0.02 0.00 21 6 0.02 0.01 -0.00 -0.00 -0.00 0.00 0.02 -0.00 -0.00 22 1 0.04 -0.10 0.01 -0.01 0.01 -0.00 0.03 -0.05 0.00 23 1 -0.04 0.02 0.01 0.00 -0.00 -0.00 -0.02 -0.01 0.02 24 1 -0.04 0.01 -0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 25 8 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 26 1 -0.42 0.18 0.04 -0.00 -0.00 0.00 -0.39 0.23 0.03 27 1 0.46 0.22 -0.14 0.01 0.01 -0.01 0.35 0.22 -0.11 28 1 0.15 0.03 -0.02 0.05 0.01 0.00 -0.00 0.01 -0.01 29 1 -0.19 0.02 0.06 -0.23 0.02 -0.16 0.04 -0.01 -0.01 43 44 45 A A A Frequencies -- 1224.3313 1245.2856 1277.9007 Red. masses -- 2.9603 1.5516 3.4032 Frc consts -- 2.6144 1.4177 3.2744 IR Inten -- 6.1172 0.9545 202.1540 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.01 0.02 0.03 -0.01 0.07 -0.04 -0.00 2 6 0.33 -0.00 -0.09 -0.02 -0.07 0.04 -0.03 -0.01 0.01 3 6 -0.12 -0.00 0.06 0.01 0.05 -0.02 0.00 0.00 -0.00 4 6 -0.01 -0.03 0.00 0.01 -0.13 0.07 -0.00 0.00 -0.01 5 6 0.01 0.02 0.01 -0.01 0.04 -0.02 0.00 -0.00 0.00 6 1 0.03 -0.04 -0.01 -0.09 -0.10 0.03 0.01 0.00 -0.01 7 1 -0.06 -0.00 0.02 -0.05 -0.06 0.10 -0.01 0.01 -0.01 8 1 0.02 -0.02 -0.03 0.14 -0.04 -0.03 -0.01 -0.00 -0.00 9 6 0.01 0.01 -0.00 0.00 0.07 -0.06 0.00 -0.00 0.00 10 1 -0.02 -0.02 0.01 -0.06 -0.20 -0.05 -0.01 0.02 0.01 11 1 -0.02 0.04 0.03 0.01 0.22 0.24 -0.00 -0.00 -0.00 12 1 0.00 -0.04 -0.01 0.03 -0.12 0.13 0.00 0.00 -0.00 13 1 -0.06 -0.03 -0.04 0.02 -0.27 -0.14 0.01 0.00 -0.00 14 6 -0.08 -0.07 0.03 -0.02 0.02 -0.00 -0.06 0.05 0.00 15 6 -0.01 -0.00 0.00 -0.00 -0.03 0.01 -0.26 -0.05 0.06 16 6 -0.11 0.07 0.01 0.03 0.01 -0.01 -0.04 -0.01 0.01 17 6 0.07 0.01 -0.01 -0.03 0.04 -0.00 0.06 0.06 -0.02 18 1 -0.25 0.19 -0.00 -0.07 0.06 0.01 0.36 -0.10 -0.05 19 1 -0.31 -0.04 0.06 -0.03 -0.02 0.01 0.28 0.18 -0.09 20 6 0.04 -0.02 -0.00 -0.01 0.01 0.00 0.29 -0.13 -0.03 21 6 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.10 -0.01 0.02 22 1 -0.04 0.09 -0.01 0.01 -0.01 0.00 -0.22 0.46 -0.05 23 1 0.01 0.01 -0.02 0.00 -0.00 0.00 0.05 0.11 -0.18 24 1 0.02 0.01 0.01 0.00 -0.01 -0.00 0.10 0.17 0.10 25 8 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.01 0.05 -0.01 26 1 -0.41 0.11 0.05 0.03 -0.00 -0.00 0.01 0.01 -0.00 27 1 -0.17 -0.15 0.06 0.15 0.12 -0.04 0.36 0.13 -0.09 28 1 -0.32 -0.00 -0.02 0.46 -0.06 0.27 0.02 0.00 0.01 29 1 -0.49 0.02 -0.07 -0.43 0.01 -0.30 0.08 -0.01 0.02 46 47 48 A A A Frequencies -- 1315.5707 1335.1864 1346.6163 Red. masses -- 1.3515 2.6253 1.6270 Frc consts -- 1.3782 2.7575 1.7383 IR Inten -- 0.7981 10.6700 1.5048 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.11 -0.09 0.04 -0.03 -0.02 0.01 2 6 0.04 0.05 0.01 -0.02 0.09 -0.02 -0.02 0.15 -0.02 3 6 -0.11 0.01 -0.05 0.03 -0.02 0.01 -0.00 -0.05 0.00 4 6 -0.04 0.03 -0.03 0.01 -0.01 0.02 0.05 0.01 0.06 5 6 -0.00 -0.05 0.05 0.00 0.01 -0.01 -0.01 0.01 -0.02 6 1 0.16 0.05 -0.06 -0.04 -0.02 0.02 -0.07 -0.00 0.02 7 1 0.05 0.06 -0.10 -0.01 -0.02 0.03 0.01 -0.04 0.06 8 1 -0.15 -0.00 0.01 0.02 0.01 0.00 0.05 0.02 0.04 9 6 0.01 0.01 -0.01 -0.00 0.01 -0.01 -0.01 0.02 -0.03 10 1 -0.04 0.01 0.02 -0.00 -0.04 -0.01 0.00 -0.07 -0.04 11 1 -0.04 0.06 0.06 0.01 0.01 0.01 0.05 0.03 0.05 12 1 0.01 -0.00 -0.01 0.00 -0.03 0.01 0.01 -0.06 0.05 13 1 0.57 -0.22 -0.08 -0.13 -0.03 -0.09 -0.31 -0.12 -0.36 14 6 0.01 -0.02 0.00 0.06 -0.05 -0.00 0.10 -0.04 -0.01 15 6 0.00 0.03 -0.01 -0.02 0.26 -0.05 -0.00 -0.01 0.00 16 6 -0.03 -0.01 0.01 -0.06 -0.08 0.03 -0.07 -0.05 0.02 17 6 0.02 -0.02 -0.01 0.12 -0.08 -0.00 0.03 -0.02 -0.00 18 1 -0.01 0.01 0.03 -0.36 0.17 0.03 0.29 -0.16 -0.02 19 1 -0.00 0.01 0.00 -0.29 -0.21 0.10 0.39 0.22 -0.12 20 6 0.01 -0.00 -0.00 0.05 -0.03 -0.00 -0.00 0.00 -0.00 21 6 0.00 -0.00 -0.00 0.01 -0.02 0.00 -0.01 0.01 -0.00 22 1 -0.00 0.01 -0.00 -0.03 0.14 -0.02 0.01 -0.06 0.01 23 1 -0.01 0.00 -0.00 -0.08 0.07 -0.04 0.04 -0.02 0.01 24 1 -0.01 0.00 0.00 -0.07 0.09 0.04 0.03 -0.03 -0.01 25 8 -0.00 -0.00 0.00 -0.03 -0.02 0.01 0.00 0.00 -0.00 26 1 -0.06 0.02 0.01 0.33 -0.20 -0.02 -0.34 0.21 0.03 27 1 -0.05 -0.03 0.03 0.44 0.23 -0.13 -0.27 -0.16 0.09 28 1 0.53 -0.07 0.29 0.04 0.02 -0.04 0.15 0.02 -0.03 29 1 0.30 0.03 0.20 -0.24 0.02 -0.07 -0.19 0.04 0.05 49 50 51 A A A Frequencies -- 1368.8818 1372.1136 1386.8883 Red. masses -- 1.4573 1.3700 1.3145 Frc consts -- 1.6090 1.5196 1.4897 IR Inten -- 1.2746 4.1218 46.7336 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.00 -0.03 -0.00 0.01 0.01 0.01 -0.00 2 6 -0.02 0.00 -0.01 -0.02 0.04 -0.01 -0.01 0.02 -0.00 3 6 0.10 -0.01 0.02 0.05 0.03 0.02 0.01 -0.00 0.00 4 6 -0.12 0.07 0.06 -0.04 -0.07 -0.10 -0.01 -0.01 -0.01 5 6 0.01 -0.05 0.00 0.02 0.02 0.02 0.00 0.00 0.00 6 1 0.07 0.09 -0.02 -0.00 -0.09 0.01 -0.00 -0.01 0.00 7 1 0.10 0.02 -0.07 -0.08 0.03 -0.02 -0.00 0.00 -0.00 8 1 -0.05 0.02 0.06 -0.07 -0.04 -0.11 -0.01 -0.00 -0.01 9 6 0.04 0.03 -0.01 0.00 -0.02 0.03 0.00 -0.00 0.00 10 1 -0.06 -0.16 0.02 -0.01 0.10 0.05 -0.00 0.00 0.00 11 1 -0.09 0.02 -0.08 -0.06 -0.04 -0.04 -0.01 -0.00 -0.01 12 1 -0.01 -0.16 -0.10 -0.00 0.11 -0.02 -0.00 0.00 -0.00 13 1 0.58 -0.34 -0.20 0.25 0.27 0.65 0.04 0.01 0.05 14 6 0.01 0.00 -0.00 0.05 -0.02 -0.01 0.01 -0.01 0.00 15 6 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.00 16 6 -0.00 -0.00 0.00 -0.04 -0.02 0.01 0.01 -0.00 -0.00 17 6 -0.00 0.01 0.00 0.03 -0.00 -0.00 -0.02 0.00 0.00 18 1 0.04 -0.02 -0.01 0.06 -0.02 -0.02 0.06 -0.05 -0.00 19 1 0.06 0.03 -0.02 0.17 0.10 -0.05 0.04 0.01 -0.01 20 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.05 0.03 0.00 21 6 -0.00 0.01 -0.00 -0.01 0.01 -0.00 0.09 -0.13 0.01 22 1 0.00 -0.03 0.00 0.01 -0.06 0.01 -0.08 0.47 -0.08 23 1 0.02 -0.01 0.01 0.05 -0.04 0.02 -0.40 0.36 -0.25 24 1 0.02 -0.02 -0.01 0.04 -0.05 -0.02 -0.31 0.45 0.22 25 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 26 1 -0.02 0.02 -0.00 -0.13 0.09 0.01 -0.06 0.03 0.01 27 1 -0.01 -0.01 -0.01 -0.07 -0.02 0.01 -0.11 -0.07 0.03 28 1 -0.37 0.06 -0.23 0.18 0.03 0.06 0.02 0.01 -0.00 29 1 -0.31 -0.01 -0.20 -0.36 -0.02 -0.29 -0.07 -0.00 -0.04 52 53 54 A A A Frequencies -- 1403.4343 1423.1024 1446.4256 Red. masses -- 1.2460 1.2297 2.6119 Frc consts -- 1.4459 1.4674 3.2196 IR Inten -- 5.6520 5.8483 21.4462 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 -0.15 0.03 0.03 2 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.15 0.03 3 6 -0.01 0.00 0.00 0.02 -0.00 0.00 -0.01 0.04 -0.02 4 6 0.02 -0.02 -0.02 -0.00 0.01 0.01 0.00 0.01 0.01 5 6 -0.10 0.02 0.03 -0.09 0.01 0.02 0.00 -0.01 -0.01 6 1 0.31 -0.06 -0.26 0.30 0.01 -0.25 -0.01 0.05 0.01 7 1 0.40 0.10 -0.00 0.37 0.09 -0.01 -0.04 -0.01 -0.01 8 1 0.37 -0.21 -0.05 0.36 -0.18 0.01 0.01 0.02 0.04 9 6 -0.02 0.07 0.06 0.01 -0.08 -0.06 -0.00 -0.00 0.00 10 1 0.15 -0.32 -0.13 -0.13 0.38 0.11 0.03 -0.01 -0.02 11 1 0.11 -0.19 -0.33 -0.08 0.19 0.36 -0.01 0.01 0.01 12 1 -0.13 -0.29 -0.20 0.13 0.32 0.21 -0.01 0.01 -0.03 13 1 -0.04 0.05 0.06 0.02 -0.01 -0.01 -0.03 -0.01 -0.05 14 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.14 0.04 -0.03 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.14 0.02 16 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.14 0.04 0.02 17 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.16 0.01 -0.03 18 1 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.41 0.34 0.01 19 1 0.01 0.01 -0.00 0.01 0.01 -0.00 0.21 0.26 -0.09 20 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.05 0.01 0.01 21 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 0.00 22 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.05 -0.01 23 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.05 0.05 -0.04 24 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.04 0.06 0.03 25 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 0.02 -0.01 26 1 -0.01 0.01 0.00 -0.01 0.01 -0.00 -0.22 0.26 -0.01 27 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.29 0.31 -0.11 28 1 0.06 0.00 0.03 -0.09 -0.01 -0.02 -0.19 -0.06 0.03 29 1 0.01 -0.01 -0.01 -0.07 0.02 0.00 0.27 0.01 0.10 55 56 57 A A A Frequencies -- 1470.6801 1480.0804 1484.8921 Red. masses -- 1.0581 1.0471 1.0776 Frc consts -- 1.3484 1.3515 1.3998 IR Inten -- 12.3427 10.5877 1.1306 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 0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 3 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.04 0.00 -0.05 4 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 5 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.03 6 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.18 -0.10 0.13 7 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.10 0.18 -0.22 8 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.09 -0.18 -0.33 9 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 0.00 -0.00 10 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.12 0.22 -0.06 11 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.32 -0.04 0.13 12 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.23 -0.00 13 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.01 14 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 16 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 17 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 18 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.00 19 1 0.02 0.01 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 20 6 0.01 -0.02 0.00 -0.00 -0.00 -0.02 0.00 0.00 -0.00 21 6 0.05 0.01 -0.01 -0.01 -0.01 -0.05 0.00 0.00 0.00 22 1 -0.08 0.43 -0.07 0.14 0.14 0.70 -0.00 0.00 -0.00 23 1 -0.27 -0.29 0.49 -0.46 0.06 0.14 0.00 -0.00 0.00 24 1 -0.41 -0.44 -0.21 0.48 -0.04 -0.02 -0.00 -0.00 -0.00 25 8 0.01 0.03 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 26 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 27 1 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 28 1 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.21 -0.32 0.28 29 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.20 0.28 0.34 58 59 60 A A A Frequencies -- 1490.3166 1497.4028 1504.9339 Red. masses -- 1.0466 1.0722 1.0516 Frc consts -- 1.3696 1.4165 1.4033 IR Inten -- 1.6917 2.4447 4.6785 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 2 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 3 6 0.02 0.00 -0.02 -0.03 -0.01 0.04 0.00 0.00 0.00 4 6 -0.01 0.00 -0.00 -0.02 0.02 0.01 -0.03 -0.02 -0.01 5 6 -0.00 0.03 -0.03 0.01 0.02 0.01 -0.00 -0.03 -0.02 6 1 0.10 -0.37 -0.14 -0.08 -0.34 0.02 0.16 0.45 -0.06 7 1 0.14 -0.26 0.40 0.21 -0.00 0.07 -0.31 -0.06 -0.02 8 1 -0.20 0.19 0.13 -0.20 -0.04 -0.22 0.26 0.12 0.36 9 6 -0.00 -0.02 0.03 -0.03 -0.01 -0.01 -0.03 -0.00 0.01 10 1 0.31 -0.01 -0.20 0.17 0.29 -0.09 0.30 0.28 -0.17 11 1 -0.17 0.12 0.16 0.35 -0.01 0.21 0.32 0.02 0.25 12 1 -0.10 0.21 -0.39 -0.05 -0.22 -0.03 -0.11 -0.19 -0.20 13 1 0.05 -0.03 -0.02 0.04 -0.04 -0.06 0.02 -0.01 0.05 14 6 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 15 6 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 0.01 -0.00 16 6 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 18 1 0.01 -0.01 0.00 -0.02 0.01 -0.00 0.01 -0.01 -0.00 19 1 -0.00 -0.01 0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 20 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 22 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 23 1 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 8 -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 0.01 -0.00 -0.00 0.00 -0.00 0.00 27 1 -0.00 -0.00 0.00 0.02 0.01 -0.01 -0.01 -0.01 0.00 28 1 -0.09 -0.14 0.13 0.13 0.30 -0.29 0.03 0.00 0.01 29 1 -0.08 0.12 0.15 0.18 -0.25 -0.30 -0.04 -0.01 -0.03 61 62 63 A A A Frequencies -- 1510.9477 1540.5513 1601.3931 Red. masses -- 1.0504 2.3734 5.8562 Frc consts -- 1.4128 3.3188 8.8483 IR Inten -- 13.2122 0.8710 11.9374 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.09 -0.11 0.04 -0.04 -0.18 0.04 2 6 -0.01 -0.00 -0.00 0.14 0.03 -0.03 -0.05 0.33 -0.05 3 6 0.01 0.00 -0.01 -0.03 -0.00 0.00 0.02 -0.04 0.00 4 6 -0.01 0.01 -0.04 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 5 6 -0.01 0.01 -0.03 0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 1 0.17 -0.16 -0.16 0.02 0.00 -0.01 0.01 0.03 -0.00 7 1 0.02 -0.25 0.35 -0.01 -0.01 0.01 -0.02 0.00 -0.01 8 1 -0.10 0.22 0.25 -0.00 0.01 0.02 0.02 -0.00 0.01 9 6 -0.01 0.02 -0.03 0.00 0.00 -0.00 -0.00 0.00 0.00 10 1 -0.29 0.12 0.20 -0.02 0.00 0.02 0.02 -0.00 -0.01 11 1 0.30 -0.17 -0.15 -0.00 -0.00 -0.01 -0.00 0.01 0.01 12 1 0.09 -0.32 0.41 0.01 -0.00 0.02 -0.00 0.01 -0.01 13 1 0.06 0.05 0.05 0.01 -0.00 0.00 -0.01 -0.00 0.00 14 6 0.00 -0.00 -0.00 -0.11 0.11 -0.00 -0.11 0.18 -0.01 15 6 -0.00 -0.00 0.00 0.15 -0.03 -0.02 -0.01 -0.32 0.06 16 6 0.00 0.00 -0.00 -0.09 -0.08 0.03 0.11 0.22 -0.07 17 6 0.00 -0.00 0.00 -0.08 0.08 -0.00 0.12 -0.22 0.02 18 1 -0.02 0.01 -0.00 0.39 -0.16 -0.04 -0.39 0.04 0.07 19 1 -0.01 -0.00 0.00 0.41 0.20 -0.12 -0.41 -0.07 0.09 20 6 0.00 0.00 -0.00 -0.04 -0.00 0.01 -0.05 -0.04 0.02 21 6 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.00 22 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.03 0.01 23 1 -0.00 -0.00 0.00 -0.03 0.01 0.01 0.02 0.03 -0.05 24 1 0.00 -0.00 -0.00 -0.03 0.01 0.00 0.03 0.05 0.03 25 8 0.00 0.00 -0.00 0.01 0.01 -0.00 0.04 0.05 -0.02 26 1 -0.01 0.01 0.00 0.43 -0.18 -0.05 0.24 -0.01 -0.05 27 1 -0.01 -0.00 0.00 0.44 0.18 -0.12 0.22 -0.03 -0.03 28 1 -0.06 -0.09 0.08 -0.04 -0.03 0.04 0.17 -0.00 0.02 29 1 -0.04 0.07 0.10 -0.07 0.03 0.04 -0.25 0.05 0.00 64 65 66 A A A Frequencies -- 1643.0087 1734.8377 2999.5997 Red. masses -- 5.5561 10.5047 1.0810 Frc consts -- 8.8369 18.6274 5.7306 IR Inten -- 88.5586 223.7768 2.2910 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.08 -0.07 0.03 -0.02 -0.00 -0.00 0.00 -0.00 2 6 -0.20 -0.01 0.04 -0.03 0.03 -0.00 -0.00 0.00 0.00 3 6 0.03 0.00 -0.01 0.00 -0.00 0.00 0.01 0.01 -0.01 4 6 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.02 -0.06 0.04 5 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 6 1 -0.02 0.00 0.01 0.00 0.00 -0.00 0.02 0.00 0.03 7 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.02 8 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.04 -0.11 0.07 9 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.01 10 1 0.01 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 11 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.06 -0.17 0.09 12 1 -0.00 0.01 -0.00 -0.00 0.00 -0.01 0.01 0.00 -0.01 13 1 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.27 0.76 -0.46 14 6 -0.27 0.05 0.04 -0.06 0.07 -0.00 0.00 0.00 -0.00 15 6 0.17 0.04 -0.04 0.03 -0.11 0.02 0.00 0.00 -0.00 16 6 -0.26 -0.08 0.07 -0.06 0.01 0.01 -0.00 -0.00 0.00 17 6 0.27 -0.06 -0.04 0.06 -0.03 -0.01 -0.00 -0.00 0.00 18 1 -0.28 0.24 0.00 -0.07 0.04 0.00 0.00 0.00 -0.00 19 1 0.27 0.23 -0.10 0.04 0.08 -0.02 -0.00 0.00 -0.00 20 6 -0.04 -0.06 0.02 0.29 0.64 -0.18 -0.00 -0.00 0.00 21 6 0.00 0.01 -0.00 -0.01 -0.04 0.01 0.00 0.00 -0.00 22 1 0.01 -0.04 0.01 -0.08 0.29 -0.04 -0.00 -0.00 0.00 23 1 -0.02 0.02 -0.01 0.02 -0.16 0.14 -0.00 -0.00 -0.00 24 1 -0.01 0.02 0.01 -0.02 -0.20 -0.07 -0.00 -0.00 0.00 25 8 0.02 0.03 -0.01 -0.20 -0.41 0.12 0.00 0.00 -0.00 26 1 0.25 -0.26 0.00 0.13 -0.02 -0.02 0.00 0.00 -0.00 27 1 -0.31 -0.28 0.11 0.04 -0.01 -0.01 0.01 -0.01 0.00 28 1 0.02 -0.02 0.02 0.02 0.00 -0.00 -0.00 0.03 0.02 29 1 0.01 0.02 0.01 -0.01 0.00 -0.00 -0.06 -0.22 0.12 67 68 69 A A A Frequencies -- 3011.8104 3013.4268 3019.8624 Red. masses -- 1.0513 1.0394 1.0441 Frc consts -- 5.6188 5.5613 5.6101 IR Inten -- 8.8493 39.1768 45.8995 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 0.02 -0.00 -0.05 0.01 0.00 -0.02 -0.01 0.01 0.03 4 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 5 6 -0.03 -0.00 0.01 0.03 0.00 -0.01 -0.03 0.00 0.01 6 1 0.15 -0.03 0.22 -0.17 0.03 -0.24 0.17 -0.03 0.25 7 1 0.03 -0.25 -0.18 -0.03 0.25 0.17 0.03 -0.26 -0.18 8 1 0.13 0.33 -0.21 -0.13 -0.33 0.21 0.11 0.28 -0.18 9 6 -0.00 -0.01 0.00 -0.01 -0.04 -0.01 -0.00 -0.03 -0.01 10 1 0.02 -0.01 0.03 0.21 -0.05 0.30 0.19 -0.05 0.28 11 1 0.03 0.08 -0.04 0.16 0.47 -0.26 0.13 0.39 -0.22 12 1 -0.03 0.00 0.01 -0.30 0.02 0.09 -0.28 0.03 0.08 13 1 -0.03 -0.09 0.05 0.00 0.01 -0.01 0.06 0.17 -0.10 14 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 1 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 19 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 23 1 -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 8 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 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 28 1 -0.13 0.47 0.36 -0.05 0.18 0.14 0.08 -0.30 -0.23 29 1 -0.13 -0.44 0.24 -0.06 -0.19 0.10 0.06 0.21 -0.12 70 71 72 A A A Frequencies -- 3032.7659 3049.2812 3070.2651 Red. masses -- 1.0374 1.1031 1.0995 Frc consts -- 5.6219 6.0432 6.1064 IR Inten -- 3.0321 15.1781 9.2532 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 -0.09 -0.00 -0.00 -0.00 -0.00 4 6 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 5 6 -0.00 -0.00 0.00 -0.00 0.02 -0.00 0.01 -0.06 0.03 6 1 0.00 -0.00 0.00 0.02 0.00 0.03 -0.20 0.02 -0.28 7 1 0.00 -0.00 -0.00 0.01 -0.10 -0.07 -0.04 0.29 0.22 8 1 0.00 0.00 -0.00 -0.03 -0.08 0.05 0.18 0.42 -0.27 9 6 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.03 -0.05 10 1 -0.00 0.00 -0.00 0.05 -0.01 0.07 0.29 -0.06 0.40 11 1 0.00 0.00 -0.00 -0.01 -0.04 0.02 -0.12 -0.35 0.18 12 1 -0.00 0.00 0.00 -0.05 0.01 0.01 -0.19 0.03 0.04 13 1 0.00 0.00 -0.00 0.04 0.12 -0.07 0.01 0.02 -0.01 14 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 17 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 1 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.00 19 1 -0.01 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 20 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 -0.01 0.05 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 22 1 0.36 0.09 -0.09 0.00 0.00 -0.00 0.00 0.00 -0.00 23 1 -0.23 -0.45 -0.42 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 1 -0.03 -0.24 0.61 -0.00 0.00 -0.00 0.00 0.00 -0.00 25 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 26 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 0.01 -0.01 -0.00 0.00 -0.00 -0.00 28 1 0.00 -0.00 -0.00 -0.14 0.48 0.39 -0.01 0.02 0.02 29 1 0.00 0.00 -0.00 0.18 0.61 -0.36 0.01 0.02 -0.01 73 74 75 A A A Frequencies -- 3076.7985 3082.4251 3087.7427 Red. masses -- 1.0993 1.1014 1.0991 Frc consts -- 6.1317 6.1655 6.1743 IR Inten -- 56.6537 39.2351 7.3663 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 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 6 0.01 0.02 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 5 6 0.00 0.06 -0.00 -0.03 -0.02 -0.08 -0.00 -0.00 -0.00 6 1 0.06 0.00 0.08 0.45 -0.09 0.63 0.00 -0.00 0.00 7 1 0.06 -0.39 -0.29 -0.07 0.46 0.32 -0.00 0.00 0.00 8 1 -0.15 -0.35 0.23 -0.05 -0.11 0.05 -0.00 -0.00 0.00 9 6 -0.00 0.03 -0.05 0.01 0.01 -0.02 -0.00 0.00 -0.00 10 1 0.29 -0.06 0.41 0.07 -0.01 0.10 0.00 -0.00 0.00 11 1 -0.13 -0.37 0.19 -0.04 -0.11 0.06 -0.00 -0.00 0.00 12 1 -0.16 0.03 0.04 -0.11 0.01 0.03 0.00 -0.00 -0.00 13 1 -0.06 -0.17 0.10 -0.02 -0.04 0.03 -0.00 -0.00 0.00 14 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 17 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 19 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 20 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.09 22 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 23 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.25 0.50 0.43 24 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.28 0.64 25 8 -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 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 28 1 0.02 -0.07 -0.06 -0.00 0.02 0.02 -0.00 0.00 0.00 29 1 -0.03 -0.10 0.06 0.00 -0.00 0.00 -0.00 -0.00 0.00 76 77 78 A A A Frequencies -- 3092.1700 3139.1995 3155.8782 Red. masses -- 1.1007 1.1011 1.0890 Frc consts -- 6.2008 6.3933 6.3903 IR Inten -- 35.5942 13.2639 12.0288 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 -0.07 0.01 2 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 5 6 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 1 0.03 -0.01 0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 7 1 -0.00 0.03 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 8 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 6 -0.09 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 1 0.25 -0.06 0.39 -0.00 0.00 -0.00 -0.00 0.00 -0.00 11 1 0.03 0.14 -0.08 0.00 0.00 -0.00 0.00 0.00 -0.00 12 1 0.81 -0.09 -0.25 -0.00 0.00 0.00 -0.00 0.00 0.00 13 1 0.01 0.02 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.01 14 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 15 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 16 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 1 0.00 0.00 -0.00 0.01 0.02 -0.00 0.02 0.04 -0.01 19 1 0.00 -0.00 0.00 0.02 -0.03 0.00 -0.01 0.01 -0.00 20 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 21 6 -0.00 -0.00 0.00 -0.08 -0.04 0.02 0.00 0.00 -0.00 22 1 0.00 0.00 -0.00 0.88 0.20 -0.21 -0.00 -0.00 0.00 23 1 -0.00 -0.00 -0.00 0.08 0.18 0.17 -0.00 -0.00 -0.00 24 1 0.00 0.00 -0.00 -0.00 0.09 -0.24 0.00 -0.00 0.00 25 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 26 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.08 -0.16 0.05 27 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.51 0.83 -0.06 28 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 29 1 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 79 80 81 A A A Frequencies -- 3160.2997 3187.6994 3194.6537 Red. masses -- 1.0885 1.0917 1.0919 Frc consts -- 6.4050 6.5359 6.5657 IR Inten -- 10.6720 8.5255 2.5488 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 2 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 4 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 6 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 7 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 9 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 10 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 1 0.00 0.01 -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 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.07 0.02 15 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.01 0.02 -0.00 0.04 -0.07 0.01 -0.00 0.00 -0.00 17 6 -0.04 -0.07 0.02 -0.01 -0.02 0.01 0.00 0.00 -0.00 18 1 0.42 0.81 -0.25 0.14 0.26 -0.08 -0.02 -0.03 0.01 19 1 0.15 -0.26 0.02 -0.49 0.81 -0.07 0.02 -0.04 0.00 20 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 21 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 22 1 -0.02 -0.01 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 23 1 -0.00 -0.01 -0.01 0.01 0.01 0.01 -0.00 -0.00 -0.00 24 1 -0.00 -0.00 0.01 0.00 0.01 -0.02 -0.00 -0.00 0.00 25 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 26 1 0.01 0.02 -0.01 0.03 0.05 -0.01 0.45 0.83 -0.25 27 1 0.02 -0.03 0.00 0.01 -0.01 0.00 -0.10 0.16 -0.01 28 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 29 1 0.01 0.02 -0.01 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 8 and mass 15.99491 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 -- 798.275552 5409.858390 5717.290712 X 0.999916 -0.012299 0.004097 Y 0.012205 0.999677 0.022271 Z -0.004370 -0.022219 0.999744 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10850 0.01601 0.01515 Rotational constants (GHZ): 2.26080 0.33360 0.31566 Zero-point vibrational energy 654675.0 (Joules/Mol) 156.47109 (Kcal/Mol) Warning -- explicit consideration of 20 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 51.03 72.72 87.10 97.17 205.71 (Kelvin) 213.05 276.62 324.45 352.69 398.52 406.67 502.52 539.15 577.02 599.72 609.76 678.89 743.78 850.23 874.38 939.60 1006.88 1082.78 1157.71 1203.57 1224.69 1253.54 1286.59 1342.75 1366.89 1378.48 1391.65 1401.26 1439.69 1492.10 1508.00 1568.18 1581.20 1628.17 1649.60 1710.09 1735.64 1761.54 1791.69 1838.61 1892.81 1921.04 1937.48 1969.52 1974.17 1995.42 2019.23 2047.53 2081.08 2115.98 2129.51 2136.43 2144.23 2154.43 2165.26 2173.92 2216.51 2304.05 2363.92 2496.04 4315.75 4333.32 4335.65 4344.91 4363.47 4387.24 4417.43 4426.83 4434.92 4442.57 4448.94 4516.61 4540.60 4546.97 4586.39 4596.39 Zero-point correction= 0.249353 (Hartree/Particle) Thermal correction to Energy= 0.262916 Thermal correction to Enthalpy= 0.263860 Thermal correction to Gibbs Free Energy= 0.208328 Sum of electronic and zero-point Energies= -542.067193 Sum of electronic and thermal Energies= -542.053630 Sum of electronic and thermal Enthalpies= -542.052686 Sum of electronic and thermal Free Energies= -542.108218 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 164.982 50.834 116.876 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.405 Rotational 0.889 2.981 31.579 Vibrational 163.205 44.872 43.892 Vibration 1 0.594 1.982 5.498 Vibration 2 0.595 1.977 4.796 Vibration 3 0.597 1.973 4.440 Vibration 4 0.598 1.970 4.224 Vibration 5 0.616 1.910 2.764 Vibration 6 0.617 1.905 2.697 Vibration 7 0.634 1.851 2.206 Vibration 8 0.650 1.802 1.914 Vibration 9 0.660 1.771 1.765 Vibration 10 0.678 1.716 1.552 Vibration 11 0.682 1.706 1.518 Vibration 12 0.727 1.577 1.169 Vibration 13 0.746 1.524 1.060 Vibration 14 0.767 1.468 0.959 Vibration 15 0.780 1.434 0.903 Vibration 16 0.786 1.418 0.879 Vibration 17 0.829 1.312 0.732 Vibration 18 0.872 1.212 0.617 Vibration 19 0.948 1.051 0.466 Vibration 20 0.967 1.015 0.437 Q Log10(Q) Ln(Q) Total Bot 0.149925D-95 -95.824125 -220.643203 Total V=0 0.741283D+19 18.869984 43.449744 Vib (Bot) 0.917481-110 -110.037403 -253.370483 Vib (Bot) 1 0.583601D+01 0.766116 1.764048 Vib (Bot) 2 0.408978D+01 0.611700 1.408491 Vib (Bot) 3 0.341107D+01 0.532891 1.227027 Vib (Bot) 4 0.305466D+01 0.484963 1.116668 Vib (Bot) 5 0.142098D+01 0.152588 0.351348 Vib (Bot) 6 0.137012D+01 0.136757 0.314895 Vib (Bot) 7 0.104012D+01 0.017082 0.039333 Vib (Bot) 8 0.875128D+00 -0.057928 -0.133385 Vib (Bot) 9 0.798006D+00 -0.097994 -0.225639 Vib (Bot) 10 0.695229D+00 -0.157872 -0.363514 Vib (Bot) 11 0.679255D+00 -0.167967 -0.386759 Vib (Bot) 12 0.528494D+00 -0.276960 -0.637725 Vib (Bot) 13 0.484266D+00 -0.314916 -0.725121 Vib (Bot) 14 0.444081D+00 -0.352538 -0.811748 Vib (Bot) 15 0.422275D+00 -0.374405 -0.862099 Vib (Bot) 16 0.413113D+00 -0.383931 -0.884034 Vib (Bot) 17 0.356911D+00 -0.447439 -1.030267 Vib (Bot) 18 0.313112D+00 -0.504300 -1.161195 Vib (Bot) 19 0.255036D+00 -0.593399 -1.366352 Vib (Bot) 20 0.243747D+00 -0.613062 -1.411626 Vib (V=0) 0.453635D+05 4.656707 10.722463 Vib (V=0) 1 0.635739D+01 0.803279 1.849618 Vib (V=0) 2 0.462023D+01 0.664663 1.530444 Vib (V=0) 3 0.394752D+01 0.596325 1.373089 Vib (V=0) 4 0.359531D+01 0.555736 1.279630 Vib (V=0) 5 0.200638D+01 0.302414 0.696333 Vib (V=0) 6 0.195850D+01 0.291923 0.672178 Vib (V=0) 7 0.165406D+01 0.218550 0.503230 Vib (V=0) 8 0.150789D+01 0.178371 0.410713 Vib (V=0) 9 0.144171D+01 0.158877 0.365829 Vib (V=0) 10 0.135635D+01 0.132373 0.304801 Vib (V=0) 11 0.134344D+01 0.128218 0.295232 Vib (V=0) 12 0.122753D+01 0.089033 0.205007 Vib (V=0) 13 0.119607D+01 0.077757 0.179041 Vib (V=0) 14 0.116874D+01 0.067716 0.155923 Vib (V=0) 15 0.115446D+01 0.062378 0.143631 Vib (V=0) 16 0.114858D+01 0.060163 0.138531 Vib (V=0) 17 0.111432D+01 0.047009 0.108242 Vib (V=0) 18 0.108995D+01 0.037406 0.086130 Vib (V=0) 19 0.106129D+01 0.025833 0.059482 Vib (V=0) 20 0.105625D+01 0.023766 0.054723 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.918686D+08 7.963167 18.335870 Rotational 0.177873D+07 6.250110 14.391410 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000440 -0.000003660 -0.000001072 2 6 0.000005586 -0.000000952 0.000004255 3 6 -0.000010022 0.000013539 -0.000002096 4 6 0.000001733 -0.000014318 -0.000000648 5 6 0.000000658 0.000000287 0.000001393 6 1 0.000000768 -0.000000379 0.000000065 7 1 0.000000275 -0.000000389 0.000000499 8 1 -0.000000316 -0.000000724 -0.000000006 9 6 0.000001977 0.000005462 -0.000002270 10 1 0.000001119 0.000000314 -0.000001398 11 1 -0.000000347 -0.000000697 -0.000000813 12 1 -0.000001648 -0.000000054 -0.000000526 13 1 -0.000001340 0.000001799 -0.000000008 14 6 -0.000001526 0.000000925 0.000000717 15 6 0.000000958 0.000002191 -0.000001660 16 6 0.000001512 -0.000000856 0.000002154 17 6 -0.000001663 -0.000001344 -0.000000565 18 1 0.000000449 -0.000000218 0.000000359 19 1 -0.000000330 -0.000000124 -0.000000337 20 6 -0.000000668 -0.000001343 -0.000000034 21 6 0.000000058 -0.000000277 0.000000178 22 1 0.000000013 0.000000362 -0.000000079 23 1 0.000000019 0.000000288 -0.000000330 24 1 0.000000035 0.000000320 0.000000024 25 8 0.000000375 0.000001279 0.000000410 26 1 0.000000701 0.000000796 0.000000098 27 1 -0.000000165 0.000002064 0.000000303 28 1 0.000002450 -0.000002047 0.000001829 29 1 -0.000000220 -0.000002245 -0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014318 RMS 0.000002779 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008292 RMS 0.000001477 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 0.00191 0.00210 0.00293 0.00334 Eigenvalues --- 0.00409 0.01478 0.01643 0.01739 0.02081 Eigenvalues --- 0.02154 0.02334 0.02514 0.02729 0.02779 Eigenvalues --- 0.03512 0.03521 0.04051 0.04221 0.04375 Eigenvalues --- 0.04511 0.04570 0.04598 0.04654 0.04744 Eigenvalues --- 0.05504 0.05544 0.07909 0.11159 0.11330 Eigenvalues --- 0.11585 0.11879 0.11936 0.12010 0.12283 Eigenvalues --- 0.12692 0.12742 0.13051 0.13057 0.13134 Eigenvalues --- 0.14210 0.14823 0.17586 0.17754 0.18079 Eigenvalues --- 0.19228 0.19261 0.19513 0.19957 0.20274 Eigenvalues --- 0.21448 0.25102 0.26136 0.27652 0.28366 Eigenvalues --- 0.29158 0.30297 0.31794 0.32356 0.32477 Eigenvalues --- 0.32681 0.32848 0.32982 0.33058 0.33231 Eigenvalues --- 0.33276 0.33369 0.33992 0.34169 0.34277 Eigenvalues --- 0.34872 0.35172 0.35469 0.36305 0.36600 Eigenvalues --- 0.40999 0.41412 0.45043 0.45672 0.50162 Eigenvalues --- 0.80514 Angle between quadratic step and forces= 69.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017359 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64743 0.00000 0.00000 0.00000 0.00000 2.64744 R2 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R3 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R4 2.85203 -0.00001 0.00000 -0.00003 -0.00003 2.85200 R5 2.63678 0.00000 0.00000 0.00000 0.00000 2.63679 R6 2.92396 0.00001 0.00000 0.00005 0.00005 2.92401 R7 2.06927 -0.00000 0.00000 -0.00000 -0.00000 2.06927 R8 2.06916 -0.00000 0.00000 -0.00000 -0.00000 2.06915 R9 2.89544 0.00000 0.00000 0.00000 0.00000 2.89544 R10 2.89431 -0.00001 0.00000 -0.00003 -0.00003 2.89428 R11 2.07199 -0.00000 0.00000 -0.00000 -0.00000 2.07199 R12 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R13 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 R14 2.06843 -0.00000 0.00000 -0.00000 -0.00000 2.06843 R15 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R16 2.06915 -0.00000 0.00000 -0.00000 -0.00000 2.06915 R17 2.06288 0.00000 0.00000 0.00000 0.00000 2.06288 R18 2.64574 -0.00000 0.00000 -0.00000 -0.00000 2.64574 R19 2.04568 0.00000 0.00000 0.00000 0.00000 2.04568 R20 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R21 2.82673 0.00000 0.00000 0.00000 0.00000 2.82673 R22 2.62693 -0.00000 0.00000 -0.00001 -0.00001 2.62692 R23 2.04581 0.00000 0.00000 0.00000 0.00000 2.04581 R24 2.04916 0.00000 0.00000 0.00000 0.00000 2.04917 R25 2.86599 -0.00000 0.00000 -0.00000 -0.00000 2.86599 R26 2.29910 -0.00000 0.00000 -0.00000 -0.00000 2.29910 R27 2.05565 0.00000 0.00000 0.00000 0.00000 2.05565 R28 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 R29 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 A1 2.11518 -0.00000 0.00000 0.00000 0.00000 2.11518 A2 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A3 2.08396 -0.00000 0.00000 -0.00000 -0.00000 2.08396 A4 2.10383 0.00000 0.00000 0.00002 0.00002 2.10384 A5 2.05861 -0.00000 0.00000 -0.00000 -0.00000 2.05861 A6 2.12073 -0.00000 0.00000 -0.00001 -0.00001 2.12072 A7 2.00237 -0.00001 0.00000 -0.00005 -0.00005 2.00233 A8 1.89890 0.00001 0.00000 0.00006 0.00006 1.89896 A9 1.91159 0.00000 0.00000 0.00000 0.00000 1.91160 A10 1.88910 -0.00000 0.00000 -0.00002 -0.00002 1.88908 A11 1.89748 0.00000 0.00000 -0.00001 -0.00001 1.89747 A12 1.85900 -0.00000 0.00000 0.00002 0.00002 1.85902 A13 1.92279 0.00000 0.00000 -0.00000 -0.00000 1.92279 A14 1.95681 -0.00000 0.00000 -0.00001 -0.00001 1.95680 A15 1.87543 -0.00000 0.00000 -0.00002 -0.00002 1.87541 A16 1.93748 0.00000 0.00000 0.00000 0.00000 1.93748 A17 1.88437 0.00000 0.00000 0.00002 0.00002 1.88438 A18 1.88403 0.00000 0.00000 0.00001 0.00001 1.88405 A19 1.93854 0.00000 0.00000 0.00001 0.00001 1.93854 A20 1.94612 0.00000 0.00000 0.00001 0.00001 1.94613 A21 1.93620 -0.00000 0.00000 -0.00001 -0.00001 1.93619 A22 1.88240 -0.00000 0.00000 -0.00000 -0.00000 1.88240 A23 1.87760 -0.00000 0.00000 -0.00000 -0.00000 1.87760 A24 1.88017 -0.00000 0.00000 0.00000 0.00000 1.88018 A25 1.93373 -0.00000 0.00000 -0.00001 -0.00001 1.93372 A26 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A27 1.95175 0.00000 0.00000 0.00001 0.00001 1.95176 A28 1.87761 0.00000 0.00000 0.00000 0.00000 1.87761 A29 1.88131 0.00000 0.00000 0.00000 0.00000 1.88131 A30 1.88259 -0.00000 0.00000 -0.00001 -0.00001 1.88259 A31 2.10580 0.00000 0.00000 0.00000 0.00000 2.10581 A32 2.11204 -0.00000 0.00000 -0.00001 -0.00001 2.11204 A33 2.06533 0.00000 0.00000 0.00001 0.00001 2.06533 A34 2.06720 -0.00000 0.00000 -0.00000 -0.00000 2.06719 A35 2.07259 0.00000 0.00000 0.00000 0.00000 2.07259 A36 2.14340 -0.00000 0.00000 -0.00000 -0.00000 2.14339 A37 2.10539 0.00000 0.00000 0.00000 0.00000 2.10539 A38 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10151 A39 2.07628 0.00000 0.00000 0.00000 0.00000 2.07628 A40 2.11417 0.00000 0.00000 0.00000 0.00000 2.11418 A41 2.08447 -0.00000 0.00000 -0.00001 -0.00001 2.08446 A42 2.08454 0.00000 0.00000 0.00000 0.00000 2.08454 A43 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 A44 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A45 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A46 1.89692 0.00000 0.00000 -0.00000 -0.00000 1.89692 A47 1.93677 0.00000 0.00000 0.00001 0.00001 1.93678 A48 1.93641 -0.00000 0.00000 -0.00001 -0.00001 1.93640 A49 1.90942 -0.00000 0.00000 0.00000 0.00000 1.90943 A50 1.90932 -0.00000 0.00000 -0.00000 -0.00000 1.90932 A51 1.87476 0.00000 0.00000 0.00000 0.00000 1.87476 D1 3.13034 -0.00000 0.00000 -0.00006 -0.00006 3.13029 D2 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D3 -0.01822 -0.00000 0.00000 -0.00009 -0.00009 -0.01830 D4 3.12878 -0.00000 0.00000 -0.00003 -0.00003 3.12875 D5 0.00223 -0.00000 0.00000 -0.00001 -0.00001 0.00222 D6 3.13837 -0.00000 0.00000 0.00000 0.00000 3.13837 D7 -3.13239 0.00000 0.00000 0.00002 0.00002 -3.13237 D8 0.00375 0.00000 0.00000 0.00003 0.00003 0.00378 D9 -1.28604 0.00000 0.00000 0.00010 0.00010 -1.28594 D10 0.83247 -0.00000 0.00000 0.00008 0.00008 0.83255 D11 2.85807 0.00000 0.00000 0.00014 0.00014 2.85822 D12 1.84995 -0.00000 0.00000 0.00004 0.00004 1.84998 D13 -2.31473 -0.00000 0.00000 0.00002 0.00002 -2.31470 D14 -0.28913 0.00000 0.00000 0.00008 0.00008 -0.28904 D15 0.00506 -0.00000 0.00000 0.00000 0.00000 0.00506 D16 -3.13321 -0.00000 0.00000 0.00000 0.00000 -3.13321 D17 -3.13107 0.00000 0.00000 0.00006 0.00006 -3.13101 D18 0.01384 0.00000 0.00000 0.00006 0.00006 0.01390 D19 3.00274 0.00000 0.00000 0.00015 0.00015 3.00289 D20 -1.11341 0.00000 0.00000 0.00015 0.00015 -1.11326 D21 0.95400 0.00000 0.00000 0.00015 0.00015 0.95415 D22 0.87888 0.00000 0.00000 0.00012 0.00012 0.87900 D23 3.04592 0.00000 0.00000 0.00011 0.00011 3.04603 D24 -1.16986 -0.00000 0.00000 0.00011 0.00011 -1.16975 D25 -1.13378 0.00000 0.00000 0.00011 0.00011 -1.13366 D26 1.03327 -0.00000 0.00000 0.00011 0.00011 1.03337 D27 3.10067 -0.00000 0.00000 0.00011 0.00011 3.10078 D28 -3.11032 -0.00000 0.00000 0.00001 0.00001 -3.11031 D29 -1.01022 -0.00000 0.00000 0.00001 0.00001 -1.01021 D30 1.08547 -0.00000 0.00000 0.00001 0.00001 1.08548 D31 0.99471 0.00000 0.00000 0.00002 0.00002 0.99473 D32 3.09480 0.00000 0.00000 0.00002 0.00002 3.09483 D33 -1.09269 0.00000 0.00000 0.00003 0.00003 -1.09267 D34 -1.06713 -0.00000 0.00000 -0.00001 -0.00001 -1.06713 D35 1.03297 -0.00000 0.00000 -0.00001 -0.00001 1.03297 D36 3.12866 -0.00000 0.00000 -0.00000 -0.00000 3.12866 D37 3.11393 -0.00000 0.00000 -0.00001 -0.00001 3.11393 D38 -1.08638 -0.00000 0.00000 -0.00001 -0.00001 -1.08639 D39 1.01472 -0.00000 0.00000 -0.00001 -0.00001 1.01470 D40 -1.01041 -0.00000 0.00000 -0.00002 -0.00002 -1.01043 D41 1.07246 -0.00000 0.00000 -0.00002 -0.00002 1.07244 D42 -3.10963 -0.00000 0.00000 -0.00002 -0.00002 -3.10965 D43 1.05162 0.00000 0.00000 0.00001 0.00001 1.05164 D44 3.13449 0.00000 0.00000 0.00001 0.00001 3.13450 D45 -1.04760 0.00000 0.00000 0.00001 0.00001 -1.04759 D46 0.00227 0.00000 0.00000 0.00001 0.00001 0.00228 D47 3.13990 0.00000 0.00000 0.00004 0.00004 3.13994 D48 -3.13402 -0.00000 0.00000 0.00000 0.00000 -3.13402 D49 0.00361 0.00000 0.00000 0.00002 0.00002 0.00364 D50 -0.00304 0.00000 0.00000 -0.00001 -0.00001 -0.00305 D51 3.13647 0.00000 0.00000 -0.00001 -0.00001 3.13647 D52 -3.14050 -0.00000 0.00000 -0.00003 -0.00003 -3.14053 D53 -0.00099 -0.00000 0.00000 -0.00003 -0.00003 -0.00102 D54 -3.13745 0.00000 0.00000 0.00001 0.00001 -3.13744 D55 0.00446 -0.00000 0.00000 -0.00000 -0.00000 0.00445 D56 -0.00000 0.00000 0.00000 0.00004 0.00004 0.00003 D57 -3.14128 0.00000 0.00000 0.00002 0.00002 -3.14126 D58 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D59 3.13760 0.00000 0.00000 0.00000 0.00000 3.13760 D60 -3.14022 -0.00000 0.00000 -0.00000 -0.00000 -3.14022 D61 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D62 -3.13961 -0.00000 0.00000 0.00007 0.00007 -3.13955 D63 -1.03925 0.00000 0.00000 0.00008 0.00008 -1.03917 D64 1.04356 0.00000 0.00000 0.00008 0.00008 1.04364 D65 0.00166 0.00000 0.00000 0.00008 0.00008 0.00175 D66 2.10203 0.00000 0.00000 0.00009 0.00009 2.10212 D67 -2.09835 0.00000 0.00000 0.00010 0.00010 -2.09826 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000712 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-1.680976D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.401 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3838 -DE/DX = 0.0 ! ! R3 R(1,27) 1.0849 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5092 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3953 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5473 -DE/DX = 0.0 ! ! R7 R(3,28) 1.095 -DE/DX = 0.0 ! ! R8 R(3,29) 1.095 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5322 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5316 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0965 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0927 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0931 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0946 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0927 -DE/DX = 0.0 ! ! R16 R(9,11) 1.0949 -DE/DX = 0.0 ! ! R17 R(9,12) 1.0916 -DE/DX = 0.0 ! ! R18 R(14,15) 1.4001 -DE/DX = 0.0 ! ! R19 R(14,26) 1.0825 -DE/DX = 0.0 ! ! R20 R(15,16) 1.3968 -DE/DX = 0.0 ! ! R21 R(15,20) 1.4958 -DE/DX = 0.0 ! ! R22 R(16,17) 1.3901 -DE/DX = 0.0 ! ! R23 R(16,19) 1.0826 -DE/DX = 0.0 ! ! R24 R(17,18) 1.0844 -DE/DX = 0.0 ! ! R25 R(20,21) 1.5166 -DE/DX = 0.0 ! ! R26 R(20,25) 1.2166 -DE/DX = 0.0 ! ! R27 R(21,22) 1.0878 -DE/DX = 0.0 ! ! R28 R(21,23) 1.0931 -DE/DX = 0.0 ! ! R29 R(21,24) 1.0931 -DE/DX = 0.0 ! ! A1 A(2,1,14) 121.1907 -DE/DX = 0.0 ! ! A2 A(2,1,27) 119.4058 -DE/DX = 0.0 ! ! A3 A(14,1,27) 119.4023 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.5404 -DE/DX = 0.0 ! ! A5 A(1,2,17) 117.9499 -DE/DX = 0.0 ! ! A6 A(3,2,17) 121.5089 -DE/DX = 0.0 ! ! A7 A(2,3,4) 114.7276 -DE/DX = 0.0 ! ! A8 A(2,3,28) 108.799 -DE/DX = 0.0 ! ! A9 A(2,3,29) 109.5263 -DE/DX = 0.0 ! ! A10 A(4,3,28) 108.2376 -DE/DX = 0.0 ! ! A11 A(4,3,29) 108.7178 -DE/DX = 0.0 ! ! A12 A(28,3,29) 106.5127 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.168 -DE/DX = 0.0 ! ! A14 A(3,4,9) 112.1167 -DE/DX = 0.0 ! ! A15 A(3,4,13) 107.4544 -DE/DX = 0.0 ! ! A16 A(5,4,9) 111.0092 -DE/DX = 0.0 ! ! A17 A(5,4,13) 107.9662 -DE/DX = 0.0 ! ! A18 A(9,4,13) 107.9472 -DE/DX = 0.0 ! ! A19 A(4,5,6) 111.0701 -DE/DX = 0.0 ! ! A20 A(4,5,7) 111.5046 -DE/DX = 0.0 ! ! A21 A(4,5,8) 110.936 -DE/DX = 0.0 ! ! A22 A(6,5,7) 107.8536 -DE/DX = 0.0 ! ! A23 A(6,5,8) 107.5787 -DE/DX = 0.0 ! ! A24 A(7,5,8) 107.7261 -DE/DX = 0.0 ! ! A25 A(4,9,10) 110.7945 -DE/DX = 0.0 ! ! A26 A(4,9,11) 110.8144 -DE/DX = 0.0 ! ! A27 A(4,9,12) 111.8269 -DE/DX = 0.0 ! ! A28 A(10,9,11) 107.5791 -DE/DX = 0.0 ! ! A29 A(10,9,12) 107.7909 -DE/DX = 0.0 ! ! A30 A(11,9,12) 107.8647 -DE/DX = 0.0 ! ! A31 A(1,14,15) 120.6537 -DE/DX = 0.0 ! ! A32 A(1,14,26) 121.0111 -DE/DX = 0.0 ! ! A33 A(15,14,26) 118.3344 -DE/DX = 0.0 ! ! A34 A(14,15,16) 118.4416 -DE/DX = 0.0 ! ! A35 A(14,15,20) 118.7505 -DE/DX = 0.0 ! ! A36 A(16,15,20) 122.8075 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.6299 -DE/DX = 0.0 ! ! A38 A(15,16,19) 120.4081 -DE/DX = 0.0 ! ! A39 A(17,16,19) 118.9618 -DE/DX = 0.0 ! ! A40 A(2,17,16) 121.1331 -DE/DX = 0.0 ! ! A41 A(2,17,18) 119.4313 -DE/DX = 0.0 ! ! A42 A(16,17,18) 119.4353 -DE/DX = 0.0 ! ! A43 A(15,20,21) 118.9695 -DE/DX = 0.0 ! ! A44 A(15,20,25) 120.736 -DE/DX = 0.0 ! ! A45 A(21,20,25) 120.2944 -DE/DX = 0.0 ! ! A46 A(20,21,22) 108.6858 -DE/DX = 0.0 ! ! A47 A(20,21,23) 110.9688 -DE/DX = 0.0 ! ! A48 A(20,21,24) 110.9481 -DE/DX = 0.0 ! ! A49 A(22,21,23) 109.4018 -DE/DX = 0.0 ! ! A50 A(22,21,24) 109.396 -DE/DX = 0.0 ! ! A51 A(23,21,24) 107.4159 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 179.3555 -DE/DX = 0.0 ! ! D2 D(14,1,2,17) -0.3346 -DE/DX = 0.0 ! ! D3 D(27,1,2,3) -1.0439 -DE/DX = 0.0 ! ! D4 D(27,1,2,17) 179.2661 -DE/DX = 0.0 ! ! D5 D(2,1,14,15) 0.1277 -DE/DX = 0.0 ! ! D6 D(2,1,14,26) 179.8156 -DE/DX = 0.0 ! ! D7 D(27,1,14,15) -179.4729 -DE/DX = 0.0 ! ! D8 D(27,1,14,26) 0.2149 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -73.6846 -DE/DX = 0.0 ! ! D10 D(1,2,3,28) 47.697 -DE/DX = 0.0 ! ! D11 D(1,2,3,29) 163.7554 -DE/DX = 0.0 ! ! D12 D(17,2,3,4) 105.9943 -DE/DX = 0.0 ! ! D13 D(17,2,3,28) -132.6241 -DE/DX = 0.0 ! ! D14 D(17,2,3,29) -16.5657 -DE/DX = 0.0 ! ! D15 D(1,2,17,16) 0.2898 -DE/DX = 0.0 ! ! D16 D(1,2,17,18) -179.5199 -DE/DX = 0.0 ! ! D17 D(3,2,17,16) -179.3971 -DE/DX = 0.0 ! ! D18 D(3,2,17,18) 0.7932 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 172.0441 -DE/DX = 0.0 ! ! D20 D(2,3,4,9) -63.7936 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) 54.6602 -DE/DX = 0.0 ! ! D22 D(28,3,4,5) 50.3561 -DE/DX = 0.0 ! ! D23 D(28,3,4,9) 174.5184 -DE/DX = 0.0 ! ! D24 D(28,3,4,13) -67.0278 -DE/DX = 0.0 ! ! D25 D(29,3,4,5) -64.9605 -DE/DX = 0.0 ! ! D26 D(29,3,4,9) 59.2018 -DE/DX = 0.0 ! ! D27 D(29,3,4,13) 177.6556 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -178.208 -DE/DX = 0.0 ! ! D29 D(3,4,5,7) -57.8812 -DE/DX = 0.0 ! ! D30 D(3,4,5,8) 62.1928 -DE/DX = 0.0 ! ! D31 D(9,4,5,6) 56.9924 -DE/DX = 0.0 ! ! D32 D(9,4,5,7) 177.3192 -DE/DX = 0.0 ! ! D33 D(9,4,5,8) -62.6068 -DE/DX = 0.0 ! ! D34 D(13,4,5,6) -61.1418 -DE/DX = 0.0 ! ! D35 D(13,4,5,7) 59.185 -DE/DX = 0.0 ! ! D36 D(13,4,5,8) 179.259 -DE/DX = 0.0 ! ! D37 D(3,4,9,10) 178.4153 -DE/DX = 0.0 ! ! D38 D(3,4,9,11) -62.2449 -DE/DX = 0.0 ! ! D39 D(3,4,9,12) 58.1389 -DE/DX = 0.0 ! ! D40 D(5,4,9,10) -57.8922 -DE/DX = 0.0 ! ! D41 D(5,4,9,11) 61.4476 -DE/DX = 0.0 ! ! D42 D(5,4,9,12) -178.1685 -DE/DX = 0.0 ! ! D43 D(13,4,9,10) 60.2535 -DE/DX = 0.0 ! ! D44 D(13,4,9,11) 179.5933 -DE/DX = 0.0 ! ! D45 D(13,4,9,12) -60.0228 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) 0.13 -DE/DX = 0.0 ! ! D47 D(1,14,15,20) 179.9031 -DE/DX = 0.0 ! ! D48 D(26,14,15,16) -179.566 -DE/DX = 0.0 ! ! D49 D(26,14,15,20) 0.2071 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) -0.1742 -DE/DX = 0.0 ! ! D51 D(14,15,16,19) 179.7067 -DE/DX = 0.0 ! ! D52 D(20,15,16,17) -179.9376 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) -0.0566 -DE/DX = 0.0 ! ! D54 D(14,15,20,21) -179.7628 -DE/DX = 0.0 ! ! D55 D(14,15,20,25) 0.2554 -DE/DX = 0.0 ! ! D56 D(16,15,20,21) -0.0001 -DE/DX = 0.0 ! ! D57 D(16,15,20,25) -179.9819 -DE/DX = 0.0 ! ! D58 D(15,16,17,2) -0.0384 -DE/DX = 0.0 ! ! D59 D(15,16,17,18) 179.7712 -DE/DX = 0.0 ! ! D60 D(19,16,17,2) -179.9211 -DE/DX = 0.0 ! ! D61 D(19,16,17,18) -0.1114 -DE/DX = 0.0 ! ! D62 D(15,20,21,22) -179.8866 -DE/DX = 0.0 ! ! D63 D(15,20,21,23) -59.5447 -DE/DX = 0.0 ! ! D64 D(15,20,21,24) 59.7914 -DE/DX = 0.0 ! ! D65 D(25,20,21,22) 0.0953 -DE/DX = 0.0 ! ! D66 D(25,20,21,23) 120.4372 -DE/DX = 0.0 ! ! D67 D(25,20,21,24) -120.2267 -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 0.140268D+01 0.356525D+01 0.118924D+02 x 0.475758D+00 0.120926D+01 0.403364D+01 y -0.783428D-01 -0.199128D+00 -0.664218D+00 z 0.131720D+01 0.334799D+01 0.111677D+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 0.150077D+03 0.222392D+02 0.247444D+02 aniso 0.931712D+02 0.138065D+02 0.153619D+02 xx 0.192328D+03 0.285001D+02 0.317107D+02 yx -0.680247D+01 -0.100802D+01 -0.112158D+01 yy 0.103435D+03 0.153274D+02 0.170540D+02 zx 0.285649D+02 0.423289D+01 0.470972D+01 zy -0.643410D+01 -0.953436D+00 -0.106084D+01 zz 0.154469D+03 0.228900D+02 0.254686D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00770308 0.03858918 -0.01337348 6 -0.88561200 0.15177793 2.47622225 6 0.93767785 0.25465981 4.66690251 6 2.29652385 -2.26859041 5.24679090 6 4.35638617 -1.85807270 7.23977869 1 5.37471467 -3.61221727 7.62712747 1 5.73493326 -0.44812879 6.62462847 1 3.53901528 -1.20331305 9.02348674 6 0.44838963 -4.33619931 6.07529815 1 1.44297771 -6.11214048 6.42287496 1 -0.51202472 -3.80419172 7.82913289 1 -0.99571820 -4.69185763 4.64577502 1 3.21469602 -2.89608891 3.49854401 6 -1.64098991 -0.08171340 -2.03965230 6 -4.25799059 -0.08833849 -1.65080058 6 -5.16114485 0.03444487 0.82637795 6 -3.49519233 0.15322879 2.85400029 1 -4.23637562 0.25457618 4.76173492 1 -7.17331978 0.04215208 1.19574733 6 -5.96633329 -0.21640942 -3.89925344 6 -8.80285942 -0.21376893 -3.48938323 1 -9.73284474 -0.31884884 -5.31962090 1 -9.38386713 -1.82237384 -2.33111785 1 -9.40606191 1.50252268 -2.51094600 8 -5.10208967 -0.32192096 -6.02711961 1 -0.94476192 -0.16335856 -3.96148079 1 2.02835553 0.05780419 -0.35964681 1 2.37597136 1.68858363 4.27060417 1 -0.06059575 0.87766156 6.36888205 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.140268D+01 0.356525D+01 0.118924D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.140268D+01 0.356525D+01 0.118924D+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 0.150077D+03 0.222392D+02 0.247444D+02 aniso 0.931712D+02 0.138065D+02 0.153619D+02 xx 0.169654D+03 0.251402D+02 0.279722D+02 yx -0.295771D+01 -0.438287D+00 -0.487661D+00 yy 0.102783D+03 0.152309D+02 0.169466D+02 zx 0.342075D+02 0.506903D+01 0.564006D+01 zy -0.453758D+01 -0.672400D+00 -0.748146D+00 zz 0.177795D+03 0.263465D+02 0.293144D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C12H16O1\BESSELMAN\31-D ec-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C12H16O 4′-isobutylacetophenone\\0,1\C,0.0016336073, 0.0208227493,-0.0068877452\C,0.0043893681,0.0024229166,1.393950812\C,1 .3057172945,0.0014568879,2.1583530864\C,2.073162829,-1.341755551,2.128 0472707\C,3.4583597124,-1.1731235931,2.7608412099\H,4.0257199218,-2.10 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GOOD SENSE ABOUT TRIVIALITIES IS BETTER THAN NONSENSE ABOUT THINGS THAT MATTER -- MAX BEERBOHM Job cpu time: 0 days 2 hours 25 minutes 27.1 seconds. Elapsed time: 0 days 2 hours 25 minutes 57.7 seconds. File lengths (MBytes): RWF= 461 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 31 12:02:54 2024.