Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/514817/Gau-20819.inp" -scrdir="/scratch/webmo-13362/514817/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 20820. 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 3-Sep-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- C10H12O2 phenyl butanoate ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 H 2 B6 1 A5 3 D4 0 H 2 B7 1 A6 3 D5 0 C 1 B8 2 A7 3 D6 0 O 9 B9 1 A8 2 D7 0 C 10 B10 9 A9 1 D8 0 C 11 B11 10 A10 9 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 C 11 B15 12 A14 13 D13 0 H 16 B16 11 A15 12 D14 0 H 15 B17 16 A16 11 D15 0 H 14 B18 13 A17 12 D16 0 H 13 B19 14 A18 15 D17 0 H 12 B20 13 A19 14 D18 0 O 9 B21 1 A20 2 D19 0 H 1 B22 2 A21 3 D20 0 H 1 B23 2 A22 3 D21 0 Variables: B1 1.52988 B2 1.53121 B3 1.09539 B4 1.09709 B5 1.09709 B6 1.09638 B7 1.09638 B8 1.51642 B9 1.36486 B10 1.39618 B11 1.39825 B12 1.39195 B13 1.39707 B14 1.39407 B15 1.39764 B16 1.07926 B17 1.08675 B18 1.08628 B19 1.08659 B20 1.08544 B21 1.20879 B22 1.09869 B23 1.09869 A1 112.34178 A2 111.00829 A3 111.42232 A4 111.42232 A5 109.10077 A6 109.10077 A7 113.14581 A8 109.15423 A9 125.76897 A10 113.10471 A11 119.83456 A12 120.14564 A13 119.39303 A14 120.85139 A15 120.56515 A16 118.65926 A17 120.28597 A18 120.34999 A19 121.40291 A20 125.37394 A21 111.16689 A22 111.16689 D1 180. D2 -60.0463 D3 60.0463 D4 122.40234 D5 -122.40234 D6 180. D7 180. D8 180. D9 180. D10 180. D11 0. D12 0. D13 0. D14 180. D15 180. D16 180. D17 180. D18 180. D19 0. D20 58.48878 D21 -58.48878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5299 estimate D2E/DX2 ! ! R2 R(1,9) 1.5164 estimate D2E/DX2 ! ! R3 R(1,23) 1.0987 estimate D2E/DX2 ! ! R4 R(1,24) 1.0987 estimate D2E/DX2 ! ! R5 R(2,3) 1.5312 estimate D2E/DX2 ! ! R6 R(2,7) 1.0964 estimate D2E/DX2 ! ! R7 R(2,8) 1.0964 estimate D2E/DX2 ! ! R8 R(3,4) 1.0954 estimate D2E/DX2 ! ! R9 R(3,5) 1.0971 estimate D2E/DX2 ! ! R10 R(3,6) 1.0971 estimate D2E/DX2 ! ! R11 R(9,10) 1.3649 estimate D2E/DX2 ! ! R12 R(9,22) 1.2088 estimate D2E/DX2 ! ! R13 R(10,11) 1.3962 estimate D2E/DX2 ! ! R14 R(11,12) 1.3982 estimate D2E/DX2 ! ! R15 R(11,16) 1.3976 estimate D2E/DX2 ! ! R16 R(12,13) 1.392 estimate D2E/DX2 ! ! R17 R(12,21) 1.0854 estimate D2E/DX2 ! ! R18 R(13,14) 1.3971 estimate D2E/DX2 ! ! R19 R(13,20) 1.0866 estimate D2E/DX2 ! ! R20 R(14,15) 1.3941 estimate D2E/DX2 ! ! R21 R(14,19) 1.0863 estimate D2E/DX2 ! ! R22 R(15,16) 1.3983 estimate D2E/DX2 ! ! R23 R(15,18) 1.0867 estimate D2E/DX2 ! ! R24 R(16,17) 1.0793 estimate D2E/DX2 ! ! A1 A(2,1,9) 113.1458 estimate D2E/DX2 ! ! A2 A(2,1,23) 111.1669 estimate D2E/DX2 ! ! A3 A(2,1,24) 111.1669 estimate D2E/DX2 ! ! A4 A(9,1,23) 107.8326 estimate D2E/DX2 ! ! A5 A(9,1,24) 107.8326 estimate D2E/DX2 ! ! A6 A(23,1,24) 105.3142 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.3418 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.1008 estimate D2E/DX2 ! ! A9 A(1,2,8) 109.1008 estimate D2E/DX2 ! ! A10 A(3,2,7) 110.1182 estimate D2E/DX2 ! ! A11 A(3,2,8) 110.1182 estimate D2E/DX2 ! ! A12 A(7,2,8) 105.8453 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.0083 estimate D2E/DX2 ! ! A14 A(2,3,5) 111.4223 estimate D2E/DX2 ! ! A15 A(2,3,6) 111.4223 estimate D2E/DX2 ! ! A16 A(4,3,5) 107.636 estimate D2E/DX2 ! ! A17 A(4,3,6) 107.636 estimate D2E/DX2 ! ! A18 A(5,3,6) 107.5244 estimate D2E/DX2 ! ! A19 A(1,9,10) 109.1542 estimate D2E/DX2 ! ! A20 A(1,9,22) 125.3739 estimate D2E/DX2 ! ! A21 A(10,9,22) 125.4718 estimate D2E/DX2 ! ! A22 A(9,10,11) 125.769 estimate D2E/DX2 ! ! A23 A(10,11,12) 113.1047 estimate D2E/DX2 ! ! A24 A(10,11,16) 126.0439 estimate D2E/DX2 ! ! A25 A(12,11,16) 120.8514 estimate D2E/DX2 ! ! A26 A(11,12,13) 119.8346 estimate D2E/DX2 ! ! A27 A(11,12,21) 118.7625 estimate D2E/DX2 ! ! A28 A(13,12,21) 121.4029 estimate D2E/DX2 ! ! A29 A(12,13,14) 120.1456 estimate D2E/DX2 ! ! A30 A(12,13,20) 119.5044 estimate D2E/DX2 ! ! A31 A(14,13,20) 120.35 estimate D2E/DX2 ! ! A32 A(13,14,15) 119.393 estimate D2E/DX2 ! ! A33 A(13,14,19) 120.286 estimate D2E/DX2 ! ! A34 A(15,14,19) 120.321 estimate D2E/DX2 ! ! A35 A(14,15,16) 121.3561 estimate D2E/DX2 ! ! A36 A(14,15,18) 119.9847 estimate D2E/DX2 ! ! A37 A(16,15,18) 118.6593 estimate D2E/DX2 ! ! A38 A(11,16,15) 118.4193 estimate D2E/DX2 ! ! A39 A(11,16,17) 120.5652 estimate D2E/DX2 ! ! A40 A(15,16,17) 121.0155 estimate D2E/DX2 ! ! D1 D(9,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(9,1,2,7) -57.5977 estimate D2E/DX2 ! ! D3 D(9,1,2,8) 57.5977 estimate D2E/DX2 ! ! D4 D(23,1,2,3) 58.4888 estimate D2E/DX2 ! ! D5 D(23,1,2,7) -179.1089 estimate D2E/DX2 ! ! D6 D(23,1,2,8) -63.9136 estimate D2E/DX2 ! ! D7 D(24,1,2,3) -58.4888 estimate D2E/DX2 ! ! D8 D(24,1,2,7) 63.9136 estimate D2E/DX2 ! ! D9 D(24,1,2,8) 179.1089 estimate D2E/DX2 ! ! D10 D(2,1,9,10) 180.0 estimate D2E/DX2 ! ! D11 D(2,1,9,22) 0.0 estimate D2E/DX2 ! ! D12 D(23,1,9,10) -56.6308 estimate D2E/DX2 ! ! D13 D(23,1,9,22) 123.3692 estimate D2E/DX2 ! ! D14 D(24,1,9,10) 56.6308 estimate D2E/DX2 ! ! D15 D(24,1,9,22) -123.3692 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D17 D(1,2,3,5) -60.0463 estimate D2E/DX2 ! ! D18 D(1,2,3,6) 60.0463 estimate D2E/DX2 ! ! D19 D(7,2,3,4) 58.1752 estimate D2E/DX2 ! ! D20 D(7,2,3,5) 178.1289 estimate D2E/DX2 ! ! D21 D(7,2,3,6) -61.7785 estimate D2E/DX2 ! ! D22 D(8,2,3,4) -58.1752 estimate D2E/DX2 ! ! D23 D(8,2,3,5) 61.7785 estimate D2E/DX2 ! ! D24 D(8,2,3,6) -178.1289 estimate D2E/DX2 ! ! D25 D(1,9,10,11) 180.0 estimate D2E/DX2 ! ! D26 D(22,9,10,11) 0.0 estimate D2E/DX2 ! ! D27 D(9,10,11,12) 180.0 estimate D2E/DX2 ! ! D28 D(9,10,11,16) 0.0 estimate D2E/DX2 ! ! D29 D(10,11,12,13) 180.0 estimate D2E/DX2 ! ! D30 D(10,11,12,21) 0.0 estimate D2E/DX2 ! ! D31 D(16,11,12,13) 0.0 estimate D2E/DX2 ! ! D32 D(16,11,12,21) 180.0 estimate D2E/DX2 ! ! D33 D(10,11,16,15) 180.0 estimate D2E/DX2 ! ! D34 D(10,11,16,17) 0.0 estimate D2E/DX2 ! ! D35 D(12,11,16,15) 0.0 estimate D2E/DX2 ! ! D36 D(12,11,16,17) 180.0 estimate D2E/DX2 ! ! D37 D(11,12,13,14) 0.0 estimate D2E/DX2 ! ! D38 D(11,12,13,20) 180.0 estimate D2E/DX2 ! ! D39 D(21,12,13,14) 180.0 estimate D2E/DX2 ! ! D40 D(21,12,13,20) 0.0 estimate D2E/DX2 ! ! D41 D(12,13,14,15) 0.0 estimate D2E/DX2 ! ! D42 D(12,13,14,19) 180.0 estimate D2E/DX2 ! ! D43 D(20,13,14,15) 180.0 estimate D2E/DX2 ! ! D44 D(20,13,14,19) 0.0 estimate D2E/DX2 ! ! D45 D(13,14,15,16) 0.0 estimate D2E/DX2 ! ! D46 D(13,14,15,18) 180.0 estimate D2E/DX2 ! ! D47 D(19,14,15,16) 180.0 estimate D2E/DX2 ! ! D48 D(19,14,15,18) 0.0 estimate D2E/DX2 ! ! D49 D(14,15,16,11) 0.0 estimate D2E/DX2 ! ! D50 D(14,15,16,17) 180.0 estimate D2E/DX2 ! ! D51 D(18,15,16,11) 180.0 estimate D2E/DX2 ! ! D52 D(18,15,16,17) 0.0 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= 126 maximum allowed number of steps= 144. 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 1.529876 3 6 0 1.416263 0.000000 2.111934 4 1 0 1.390772 0.000000 3.207031 5 1 0 1.980728 -0.884884 1.792598 6 1 0 1.980728 0.884884 1.792598 7 1 0 -0.555160 0.874714 1.888644 8 1 0 -0.555160 -0.874714 1.888644 9 6 0 -1.394360 0.000000 -0.596063 10 8 0 -1.299352 0.000000 -1.957608 11 6 0 -2.372629 0.000000 -2.850577 12 6 0 -1.971860 0.000000 -4.190160 13 6 0 -2.930187 0.000000 -5.199688 14 6 0 -4.289425 0.000000 -4.876776 15 6 0 -4.674362 0.000000 -3.536907 16 6 0 -3.727587 0.000000 -2.507832 17 1 0 -4.031759 0.000000 -1.472317 18 1 0 -5.729034 0.000000 -3.274816 19 1 0 -5.039230 0.000000 -5.662776 20 1 0 -2.612751 0.000000 -6.238880 21 1 0 -0.910558 0.000000 -4.417813 22 8 0 -2.425244 0.000000 0.035175 23 1 0 0.535503 -0.873478 -0.396721 24 1 0 0.535503 0.873478 -0.396721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529876 0.000000 3 C 2.542846 1.531207 0.000000 4 H 3.495610 2.178783 1.095393 0.000000 5 H 2.814198 2.185252 1.097094 1.769657 0.000000 6 H 2.814198 2.185252 1.097094 1.769657 1.769768 7 H 2.154136 1.096377 2.168293 2.507971 3.088064 8 H 2.154136 1.096377 2.168293 2.507971 2.537727 9 C 1.516421 2.542412 3.902929 4.713860 4.228468 10 O 2.349584 3.721674 4.892417 5.823252 5.060236 11 C 3.708795 4.981740 6.243574 7.131465 6.426026 12 C 4.630947 6.050376 7.155122 8.125621 7.224913 13 C 5.968480 7.339825 8.505966 9.452174 8.590237 14 C 6.494775 7.710016 9.022025 9.879907 9.196650 15 C 5.861687 6.893616 8.306932 9.070090 8.571864 16 C 4.492675 5.495270 6.913858 7.671848 7.201498 17 H 4.292179 5.026753 6.521334 7.162411 6.898745 18 H 6.598959 7.477091 8.948316 9.628394 9.268340 19 H 7.580295 8.782259 10.105420 10.955290 10.278396 20 H 6.763881 8.196343 9.271950 10.259309 9.294498 21 H 4.510675 6.016986 6.931933 7.964569 6.907370 22 O 2.425499 2.848849 4.366934 4.962121 4.825365 23 H 1.098688 2.182086 2.798580 3.805453 2.623341 24 H 1.098688 2.182086 2.798580 3.805453 3.158105 6 7 8 9 10 6 H 0.000000 7 H 2.537727 0.000000 8 H 3.088064 1.749428 0.000000 9 C 4.228468 2.764625 2.764625 0.000000 10 O 5.060236 4.014050 4.014050 1.364856 0.000000 11 C 6.426026 5.150585 5.150585 2.457609 1.396179 12 C 7.224913 6.302700 6.302700 3.640198 2.331642 13 C 8.590237 7.526641 7.526641 4.853053 3.629146 14 C 9.196650 7.776937 7.776937 5.167775 4.178764 15 C 8.571864 6.868009 6.868009 4.405335 3.726241 16 C 7.201498 5.491668 5.491668 3.016423 2.489793 17 H 6.898745 4.914053 4.914053 2.779153 2.775167 18 H 9.268340 7.361753 7.361753 5.095598 4.621376 19 H 10.278396 8.825868 8.825868 6.241526 5.264499 20 H 9.294498 8.429439 8.429439 5.772855 4.478203 21 H 6.907370 6.376742 6.376742 3.852251 2.490737 22 O 4.825365 2.774470 2.774470 1.208794 2.288846 23 H 3.158105 3.077111 2.532279 2.127692 2.562427 24 H 2.623341 2.532279 3.077111 2.127692 2.562427 11 12 13 14 15 11 C 0.000000 12 C 1.398249 0.000000 13 C 2.414372 1.391955 0.000000 14 C 2.789191 2.417137 1.397068 0.000000 15 C 2.401879 2.780335 2.409769 1.394068 0.000000 16 C 1.397636 2.431627 2.807479 2.434657 1.398348 17 H 2.156923 3.410258 3.886741 3.414196 2.162284 18 H 3.383111 3.867069 3.396863 2.153776 1.086750 19 H 3.875464 3.402551 2.159285 1.086280 2.156953 20 H 3.396801 2.146624 1.086593 2.160223 3.398661 21 H 2.143334 1.085443 2.165694 3.409896 3.865516 22 O 2.886231 4.249590 5.259159 5.253801 4.221172 23 H 3.904050 4.630337 5.986858 6.641821 6.145440 24 H 3.904050 4.630337 5.986858 6.641821 6.145440 16 17 18 19 20 16 C 0.000000 17 H 1.079265 0.000000 18 H 2.143375 2.475832 0.000000 19 H 3.416735 4.309866 2.485595 0.000000 20 H 3.894044 4.973299 4.300802 2.493931 0.000000 21 H 3.403481 4.291602 4.952187 4.312292 2.492738 22 O 2.857093 2.203048 4.676651 6.268936 6.276856 23 H 4.836703 4.772814 6.949160 7.718287 6.693676 24 H 4.836703 4.772814 6.949160 7.718287 6.693676 21 22 23 24 21 H 0.000000 22 O 4.703549 0.000000 23 H 4.361564 3.116973 0.000000 24 H 4.361564 3.116973 1.746956 0.000000 Stoichiometry C10H12O2 Framework group CS[SG(C10H6O2),X(H6)] Deg. of freedom 42 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.335768 0.870224 0.000000 2 6 0 -3.694538 0.167185 0.000000 3 6 0 -4.862327 1.157570 0.000000 4 1 0 -5.823230 0.631689 0.000000 5 1 0 -4.838100 1.805651 0.884884 6 1 0 -4.838100 1.805651 -0.884884 7 1 0 -3.758062 -0.490753 -0.874714 8 1 0 -3.758062 -0.490753 0.874714 9 6 0 -1.165606 -0.094273 0.000000 10 8 0 0.000000 0.615793 -0.000000 11 6 0 1.286310 0.072910 -0.000000 12 6 0 2.291901 1.044448 -0.000000 13 6 0 3.628910 0.657220 -0.000000 14 6 0 3.966737 -0.698388 -0.000000 15 6 0 2.953617 -1.655996 -0.000000 16 6 0 1.604556 -1.288011 -0.000000 17 1 0 0.824634 -2.034024 -0.000000 18 1 0 3.205502 -2.713152 -0.000000 19 1 0 5.009394 -1.003134 -0.000000 20 1 0 4.406001 1.416703 -0.000000 21 1 0 2.006382 2.091666 -0.000000 22 8 0 -1.252512 -1.299939 0.000000 23 1 0 -2.229503 1.528144 0.873478 24 1 0 -2.229503 1.528144 -0.873478 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3817765 0.3813320 0.3448687 Standard basis: 6-31G(d) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A' symmetry. There are 54 symmetry adapted cartesian basis functions of A" symmetry. There are 150 symmetry adapted basis functions of A' symmetry. There are 54 symmetry adapted basis functions of A" symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 651.5449333565 Hartrees. NAtoms= 24 NActive= 24 NUniq= 21 SFac= 1.31D+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= 204 RedAO= T EigKep= 4.78D-04 NBF= 150 54 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 150 54 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=333535125. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -538.753689668 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.20515 -19.14488 -10.32462 -10.25518 -10.20196 Alpha occ. eigenvalues -- -10.19402 -10.19223 -10.19183 -10.18894 -10.18755 Alpha occ. eigenvalues -- -10.18747 -10.17939 -1.10961 -1.02919 -0.85507 Alpha occ. eigenvalues -- -0.80234 -0.75948 -0.74790 -0.71089 -0.64975 Alpha occ. eigenvalues -- -0.61196 -0.59315 -0.56179 -0.50290 -0.50014 Alpha occ. eigenvalues -- -0.48905 -0.48334 -0.44775 -0.44646 -0.43919 Alpha occ. eigenvalues -- -0.42389 -0.41616 -0.39699 -0.38548 -0.36834 Alpha occ. eigenvalues -- -0.36609 -0.35459 -0.34746 -0.34117 -0.33727 Alpha occ. eigenvalues -- -0.33168 -0.27428 -0.25234 -0.23577 Alpha virt. eigenvalues -- -0.01328 -0.00214 0.02693 0.08764 0.09029 Alpha virt. eigenvalues -- 0.13220 0.13788 0.14424 0.14630 0.15321 Alpha virt. eigenvalues -- 0.16427 0.16913 0.18094 0.18528 0.18621 Alpha virt. eigenvalues -- 0.19974 0.20823 0.22436 0.23805 0.26019 Alpha virt. eigenvalues -- 0.28727 0.30199 0.31025 0.33957 0.35288 Alpha virt. eigenvalues -- 0.38219 0.47452 0.49678 0.50424 0.52451 Alpha virt. eigenvalues -- 0.53364 0.54285 0.54456 0.54841 0.56545 Alpha virt. eigenvalues -- 0.57432 0.59218 0.59576 0.59935 0.60902 Alpha virt. eigenvalues -- 0.61473 0.61869 0.63165 0.63963 0.66304 Alpha virt. eigenvalues -- 0.66589 0.68256 0.68410 0.69413 0.75333 Alpha virt. eigenvalues -- 0.77781 0.80436 0.81016 0.82576 0.84127 Alpha virt. eigenvalues -- 0.84335 0.86097 0.86175 0.87549 0.87941 Alpha virt. eigenvalues -- 0.89815 0.90897 0.91688 0.93456 0.94157 Alpha virt. eigenvalues -- 0.94723 0.95231 0.96763 0.97148 1.01153 Alpha virt. eigenvalues -- 1.01942 1.03474 1.07278 1.09571 1.09670 Alpha virt. eigenvalues -- 1.16028 1.17404 1.20627 1.25025 1.28660 Alpha virt. eigenvalues -- 1.30811 1.31205 1.36050 1.38423 1.40924 Alpha virt. eigenvalues -- 1.42924 1.45812 1.46185 1.48813 1.49845 Alpha virt. eigenvalues -- 1.51005 1.52231 1.52374 1.62582 1.67439 Alpha virt. eigenvalues -- 1.71022 1.73770 1.73938 1.78555 1.80824 Alpha virt. eigenvalues -- 1.82934 1.85172 1.86330 1.88490 1.91600 Alpha virt. eigenvalues -- 1.93596 1.94359 1.95640 1.95925 1.96343 Alpha virt. eigenvalues -- 1.97331 2.00028 2.02544 2.03668 2.07480 Alpha virt. eigenvalues -- 2.11533 2.14271 2.14375 2.15722 2.18739 Alpha virt. eigenvalues -- 2.21532 2.23550 2.27670 2.30468 2.31598 Alpha virt. eigenvalues -- 2.32403 2.34676 2.42046 2.43869 2.44781 Alpha virt. eigenvalues -- 2.46681 2.56189 2.58460 2.59955 2.62444 Alpha virt. eigenvalues -- 2.64331 2.67917 2.72296 2.72506 2.72526 Alpha virt. eigenvalues -- 2.75443 2.81825 2.85520 2.96541 2.99013 Alpha virt. eigenvalues -- 3.07779 3.32672 3.43389 4.05924 4.08785 Alpha virt. eigenvalues -- 4.11465 4.12455 4.15605 4.24205 4.32778 Alpha virt. eigenvalues -- 4.36134 4.42587 4.44284 4.55283 4.74529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.244540 0.352503 -0.040900 0.003891 -0.004824 -0.004824 2 C 0.352503 4.953697 0.356548 -0.028355 -0.033230 -0.033230 3 C -0.040900 0.356548 5.079220 0.376107 0.375952 0.375952 4 H 0.003891 -0.028355 0.376107 0.564807 -0.030431 -0.030431 5 H -0.004824 -0.033230 0.375952 -0.030431 0.577769 -0.033125 6 H -0.004824 -0.033230 0.375952 -0.030431 -0.033125 0.577769 7 H -0.039761 0.383468 -0.037478 -0.002661 0.004911 -0.004206 8 H -0.039761 0.383468 -0.037478 -0.002661 -0.004206 0.004911 9 C 0.348182 -0.031270 0.003883 -0.000084 -0.000003 -0.000003 10 O -0.096165 0.003157 -0.000031 0.000000 -0.000001 -0.000001 11 C 0.003761 -0.000058 0.000000 -0.000000 0.000000 0.000000 12 C -0.000622 0.000003 -0.000000 0.000000 0.000000 0.000000 13 C 0.000003 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 14 C 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 15 C 0.000009 -0.000000 -0.000000 -0.000000 0.000000 0.000000 16 C 0.000784 0.000001 -0.000000 -0.000000 0.000000 0.000000 17 H 0.000329 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 18 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 19 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 20 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 21 H 0.000019 0.000001 -0.000000 0.000000 0.000000 0.000000 22 O -0.082380 0.005520 0.000447 0.000002 -0.000002 -0.000002 23 H 0.356412 -0.033769 -0.002327 -0.000036 0.004411 -0.000335 24 H 0.356412 -0.033769 -0.002327 -0.000036 -0.000335 0.004411 7 8 9 10 11 12 1 C -0.039761 -0.039761 0.348182 -0.096165 0.003761 -0.000622 2 C 0.383468 0.383468 -0.031270 0.003157 -0.000058 0.000003 3 C -0.037478 -0.037478 0.003883 -0.000031 0.000000 -0.000000 4 H -0.002661 -0.002661 -0.000084 0.000000 -0.000000 0.000000 5 H 0.004911 -0.004206 -0.000003 -0.000001 0.000000 0.000000 6 H -0.004206 0.004911 -0.000003 -0.000001 0.000000 0.000000 7 H 0.576546 -0.035173 -0.002411 0.000064 0.000001 -0.000000 8 H -0.035173 0.576546 -0.002411 0.000064 0.000001 -0.000000 9 C -0.002411 -0.002411 4.327181 0.241247 -0.011758 0.002119 10 O 0.000064 0.000064 0.241247 8.322240 0.216038 -0.050491 11 C 0.000001 0.000001 -0.011758 0.216038 4.535626 0.535581 12 C -0.000000 -0.000000 0.002119 -0.050491 0.535581 4.992754 13 C -0.000000 -0.000000 -0.000053 0.003087 -0.014153 0.534137 14 C 0.000000 0.000000 0.000012 0.000166 -0.038802 -0.037250 15 C -0.000000 -0.000000 0.000454 0.003020 -0.010144 -0.039334 16 C -0.000001 -0.000001 -0.002085 -0.051324 0.516937 -0.076229 17 H -0.000002 -0.000002 -0.000626 -0.006593 -0.031699 0.004683 18 H -0.000000 -0.000000 -0.000008 -0.000047 0.003203 0.000797 19 H -0.000000 -0.000000 0.000000 0.000002 0.000521 0.004737 20 H 0.000000 0.000000 0.000001 -0.000061 0.004224 -0.041231 21 H -0.000000 -0.000000 -0.000090 -0.000142 -0.038822 0.346154 22 O 0.003054 0.003054 0.555477 -0.067743 -0.003645 0.000278 23 H 0.005136 -0.004467 -0.024539 0.002492 -0.000076 0.000025 24 H -0.004467 0.005136 -0.024539 0.002492 -0.000076 0.000025 13 14 15 16 17 18 1 C 0.000003 0.000000 0.000009 0.000784 0.000329 -0.000000 2 C -0.000000 0.000000 -0.000000 0.000001 -0.000000 0.000000 3 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 4 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 5 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 6 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 7 H -0.000000 0.000000 -0.000000 -0.000001 -0.000002 -0.000000 8 H -0.000000 0.000000 -0.000000 -0.000001 -0.000002 -0.000000 9 C -0.000053 0.000012 0.000454 -0.002085 -0.000626 -0.000008 10 O 0.003087 0.000166 0.003020 -0.051324 -0.006593 -0.000047 11 C -0.014153 -0.038802 -0.010144 0.516937 -0.031699 0.003203 12 C 0.534137 -0.037250 -0.039334 -0.076229 0.004683 0.000797 13 C 4.850098 0.544623 -0.025718 -0.038390 0.000274 0.004660 14 C 0.544623 4.857076 0.547804 -0.034719 0.004138 -0.042256 15 C -0.025718 0.547804 4.894871 0.488551 -0.039097 0.359029 16 C -0.038390 -0.034719 0.488551 5.043952 0.348416 -0.038769 17 H 0.000274 0.004138 -0.039097 0.348416 0.517528 -0.005402 18 H 0.004660 -0.042256 0.359029 -0.038769 -0.005402 0.588470 19 H -0.043179 0.361104 -0.042655 0.004595 -0.000130 -0.005523 20 H 0.359885 -0.042485 0.004904 0.000410 0.000011 -0.000194 21 H -0.041472 0.004940 0.000076 0.007038 -0.000148 0.000015 22 O 0.000000 -0.000003 0.000703 -0.005834 0.021103 -0.000004 23 H 0.000000 -0.000000 -0.000000 -0.000017 -0.000012 0.000000 24 H 0.000000 -0.000000 -0.000000 -0.000017 -0.000012 0.000000 19 20 21 22 23 24 1 C 0.000000 -0.000000 0.000019 -0.082380 0.356412 0.356412 2 C -0.000000 0.000000 0.000001 0.005520 -0.033769 -0.033769 3 C -0.000000 -0.000000 -0.000000 0.000447 -0.002327 -0.002327 4 H -0.000000 0.000000 0.000000 0.000002 -0.000036 -0.000036 5 H 0.000000 -0.000000 0.000000 -0.000002 0.004411 -0.000335 6 H 0.000000 -0.000000 0.000000 -0.000002 -0.000335 0.004411 7 H -0.000000 0.000000 -0.000000 0.003054 0.005136 -0.004467 8 H -0.000000 0.000000 -0.000000 0.003054 -0.004467 0.005136 9 C 0.000000 0.000001 -0.000090 0.555477 -0.024539 -0.024539 10 O 0.000002 -0.000061 -0.000142 -0.067743 0.002492 0.002492 11 C 0.000521 0.004224 -0.038822 -0.003645 -0.000076 -0.000076 12 C 0.004737 -0.041231 0.346154 0.000278 0.000025 0.000025 13 C -0.043179 0.359885 -0.041472 0.000000 0.000000 0.000000 14 C 0.361104 -0.042485 0.004940 -0.000003 -0.000000 -0.000000 15 C -0.042655 0.004904 0.000076 0.000703 -0.000000 -0.000000 16 C 0.004595 0.000410 0.007038 -0.005834 -0.000017 -0.000017 17 H -0.000130 0.000011 -0.000148 0.021103 -0.000012 -0.000012 18 H -0.005523 -0.000194 0.000015 -0.000004 0.000000 0.000000 19 H 0.595509 -0.005472 -0.000154 0.000000 -0.000000 -0.000000 20 H -0.005472 0.592625 -0.006374 -0.000000 -0.000000 -0.000000 21 H -0.000154 -0.006374 0.588402 0.000013 0.000013 0.000013 22 O 0.000000 -0.000000 0.000013 8.027278 0.000962 0.000962 23 H -0.000000 -0.000000 0.000013 0.000962 0.553926 -0.030642 24 H -0.000000 -0.000000 0.000013 0.000962 -0.030642 0.553926 Mulliken charges: 1 1 C -0.357607 2 C -0.244684 3 C -0.447569 4 H 0.149888 5 H 0.143114 6 H 0.143114 7 H 0.152981 8 H 0.152981 9 C 0.621327 10 O -0.521470 11 C 0.333340 12 C -0.176133 13 C -0.133802 14 C -0.124350 15 C -0.142476 16 C -0.163294 17 H 0.187240 18 H 0.136029 19 H 0.130646 20 H 0.133757 21 H 0.140519 22 O -0.459239 23 H 0.172844 24 H 0.172844 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011920 2 C 0.061278 3 C -0.011452 9 C 0.621327 10 O -0.521470 11 C 0.333340 12 C -0.035615 13 C -0.000045 14 C 0.006296 15 C -0.006447 16 C 0.023946 22 O -0.459239 Electronic spatial extent (au): = 3156.4054 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0853 Y= 1.5737 Z= 0.0000 Tot= 1.5760 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.6094 YY= -69.0635 ZZ= -72.0034 XY= -3.4409 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.9494 YY= -1.5047 ZZ= -4.4446 XY= -3.4409 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.2949 YYY= -1.9400 ZZZ= 0.0000 XYY= 11.6748 XXY= 2.0397 XXZ= 0.0000 XZZ= -14.6548 YZZ= 1.3240 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3473.9290 YYYY= -505.5318 ZZZZ= -89.9836 XXXY= 241.7697 XXXZ= 0.0000 YYYX= 223.5803 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -676.2801 XXZZ= -656.3367 YYZZ= -105.4846 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 80.3731 N-N= 6.515449333565D+02 E-N=-2.556058829829D+03 KE= 5.336529068399D+02 Symmetry A' KE= 5.130018314598D+02 Symmetry A" KE= 2.065107538006D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000122059 0.000000000 -0.000183507 2 6 -0.000191567 0.000000000 0.000145124 3 6 0.000122741 0.000000000 -0.000010867 4 1 -0.000017996 0.000000000 0.000002454 5 1 -0.000017955 0.000004622 -0.000000961 6 1 -0.000017955 -0.000004622 -0.000000961 7 1 0.000039056 -0.000038927 -0.000020517 8 1 0.000039056 0.000038927 -0.000020517 9 6 -0.000138919 -0.000000000 -0.000308191 10 8 -0.000059679 -0.000000000 0.000213517 11 6 0.000031522 0.000000000 -0.000060852 12 6 0.000066183 0.000000000 0.000137254 13 6 -0.000016501 -0.000000000 -0.000033216 14 6 0.000012828 -0.000000000 -0.000026076 15 6 0.000074230 -0.000000000 0.000067133 16 6 -0.000091455 -0.000000000 -0.000015255 17 1 0.000044397 -0.000000000 0.000018814 18 1 -0.000020093 0.000000000 -0.000016053 19 1 -0.000017026 0.000000000 0.000019414 20 1 0.000002110 0.000000000 0.000012184 21 1 0.000003234 -0.000000000 0.000013012 22 8 0.000095948 0.000000000 -0.000006427 23 1 -0.000032108 0.000032327 0.000037248 24 1 -0.000032108 -0.000032327 0.000037248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308191 RMS 0.000070887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000327229 RMS 0.000044044 Search for a local minimum. Step number 1 out of a maximum of 126 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 --- 0.00353 0.00371 0.00549 0.00951 0.01742 Eigenvalues --- 0.02051 0.02115 0.02116 0.02135 0.02136 Eigenvalues --- 0.02147 0.02153 0.02157 0.02158 0.02171 Eigenvalues --- 0.03527 0.03951 0.04813 0.05221 0.05442 Eigenvalues --- 0.05483 0.08316 0.09608 0.12189 0.12929 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21870 0.21888 Eigenvalues --- 0.22000 0.22000 0.23493 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.29312 0.29435 0.30714 Eigenvalues --- 0.33828 0.33828 0.34006 0.34006 0.34086 Eigenvalues --- 0.34086 0.34197 0.35191 0.35209 0.35246 Eigenvalues --- 0.35345 0.36083 0.41998 0.42046 0.45932 Eigenvalues --- 0.46065 0.46260 0.46343 0.46736 0.51978 Eigenvalues --- 1.00526 RFO step: Lambda=-6.03020239D-07 EMin= 3.53144273D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036687 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.61D-10 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89105 0.00009 0.00000 0.00032 0.00032 2.89136 R2 2.86562 0.00001 0.00000 0.00002 0.00002 2.86564 R3 2.07622 -0.00005 0.00000 -0.00016 -0.00016 2.07606 R4 2.07622 -0.00005 0.00000 -0.00016 -0.00016 2.07606 R5 2.89356 0.00006 0.00000 0.00020 0.00020 2.89377 R6 2.07185 -0.00006 0.00000 -0.00017 -0.00017 2.07168 R7 2.07185 -0.00006 0.00000 -0.00017 -0.00017 2.07168 R8 2.06999 0.00000 0.00000 0.00001 0.00001 2.07000 R9 2.07321 -0.00001 0.00000 -0.00004 -0.00004 2.07317 R10 2.07321 -0.00001 0.00000 -0.00004 -0.00004 2.07317 R11 2.57920 -0.00033 0.00000 -0.00063 -0.00063 2.57857 R12 2.28429 -0.00009 0.00000 -0.00008 -0.00008 2.28421 R13 2.63840 -0.00014 0.00000 -0.00031 -0.00031 2.63809 R14 2.64231 -0.00012 0.00000 -0.00028 -0.00028 2.64203 R15 2.64115 -0.00001 0.00000 -0.00003 -0.00003 2.64112 R16 2.63041 0.00003 0.00000 0.00007 0.00007 2.63048 R17 2.05119 0.00000 0.00000 0.00000 0.00000 2.05119 R18 2.64008 0.00002 0.00000 0.00005 0.00005 2.64013 R19 2.05336 -0.00001 0.00000 -0.00003 -0.00003 2.05333 R20 2.63441 0.00002 0.00000 0.00005 0.00005 2.63446 R21 2.05277 -0.00000 0.00000 -0.00001 -0.00001 2.05276 R22 2.64250 -0.00007 0.00000 -0.00016 -0.00016 2.64234 R23 2.05366 0.00002 0.00000 0.00004 0.00004 2.05370 R24 2.03951 0.00001 0.00000 0.00002 0.00002 2.03953 A1 1.97477 -0.00003 0.00000 -0.00016 -0.00016 1.97460 A2 1.94023 -0.00000 0.00000 -0.00008 -0.00008 1.94015 A3 1.94023 -0.00000 0.00000 -0.00008 -0.00008 1.94015 A4 1.88203 0.00001 0.00000 0.00007 0.00007 1.88211 A5 1.88203 0.00001 0.00000 0.00007 0.00007 1.88211 A6 1.83808 0.00001 0.00000 0.00021 0.00021 1.83829 A7 1.96073 -0.00006 0.00000 -0.00034 -0.00034 1.96039 A8 1.90417 0.00002 0.00000 0.00008 0.00008 1.90425 A9 1.90417 0.00002 0.00000 0.00008 0.00008 1.90425 A10 1.92192 0.00001 0.00000 0.00002 0.00002 1.92195 A11 1.92192 0.00001 0.00000 0.00002 0.00002 1.92195 A12 1.84735 -0.00000 0.00000 0.00018 0.00018 1.84753 A13 1.93746 -0.00002 0.00000 -0.00014 -0.00014 1.93732 A14 1.94469 -0.00001 0.00000 -0.00006 -0.00006 1.94462 A15 1.94469 -0.00001 0.00000 -0.00006 -0.00006 1.94462 A16 1.87860 0.00002 0.00000 0.00008 0.00008 1.87869 A17 1.87860 0.00002 0.00000 0.00008 0.00008 1.87869 A18 1.87666 0.00002 0.00000 0.00012 0.00012 1.87678 A19 1.90510 -0.00003 0.00000 -0.00014 -0.00014 1.90496 A20 2.18819 -0.00003 0.00000 -0.00013 -0.00013 2.18805 A21 2.18990 0.00007 0.00000 0.00027 0.00027 2.19017 A22 2.19508 -0.00003 0.00000 -0.00013 -0.00013 2.19495 A23 1.97405 -0.00007 0.00000 -0.00027 -0.00027 1.97377 A24 2.19988 -0.00002 0.00000 -0.00006 -0.00006 2.19982 A25 2.10925 0.00009 0.00000 0.00033 0.00033 2.10959 A26 2.09151 -0.00004 0.00000 -0.00016 -0.00016 2.09134 A27 2.07280 0.00000 0.00000 -0.00000 -0.00000 2.07279 A28 2.11888 0.00003 0.00000 0.00017 0.00017 2.11905 A29 2.09694 -0.00002 0.00000 -0.00006 -0.00006 2.09688 A30 2.08574 0.00000 0.00000 -0.00001 -0.00001 2.08574 A31 2.10050 0.00002 0.00000 0.00006 0.00006 2.10057 A32 2.08380 0.00001 0.00000 0.00006 0.00006 2.08387 A33 2.09939 0.00002 0.00000 0.00013 0.00013 2.09952 A34 2.10000 -0.00003 0.00000 -0.00020 -0.00020 2.09980 A35 2.11806 -0.00000 0.00000 -0.00001 -0.00001 2.11806 A36 2.09413 -0.00002 0.00000 -0.00013 -0.00013 2.09400 A37 2.07099 0.00002 0.00000 0.00013 0.00013 2.07113 A38 2.06681 -0.00003 0.00000 -0.00017 -0.00017 2.06664 A39 2.10426 -0.00003 0.00000 -0.00022 -0.00022 2.10404 A40 2.11212 0.00007 0.00000 0.00039 0.00039 2.11251 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.00527 -0.00001 0.00000 -0.00015 -0.00015 -1.00542 D3 1.00527 0.00001 0.00000 0.00015 0.00015 1.00542 D4 1.02082 0.00000 0.00000 0.00008 0.00008 1.02090 D5 -3.12604 -0.00001 0.00000 -0.00007 -0.00007 -3.12611 D6 -1.11550 0.00001 0.00000 0.00023 0.00023 -1.11527 D7 -1.02082 -0.00000 0.00000 -0.00008 -0.00008 -1.02090 D8 1.11550 -0.00001 0.00000 -0.00023 -0.00023 1.11527 D9 3.12604 0.00001 0.00000 0.00007 0.00007 3.12611 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D12 -0.98839 -0.00001 0.00000 -0.00016 -0.00016 -0.98855 D13 2.15320 -0.00001 0.00000 -0.00016 -0.00016 2.15304 D14 0.98839 0.00001 0.00000 0.00016 0.00016 0.98855 D15 -2.15320 0.00001 0.00000 0.00016 0.00016 -2.15304 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.04801 -0.00000 0.00000 -0.00004 -0.00004 -1.04804 D18 1.04801 0.00000 0.00000 0.00004 0.00004 1.04804 D19 1.01535 0.00001 0.00000 0.00012 0.00012 1.01547 D20 3.10894 0.00000 0.00000 0.00009 0.00009 3.10902 D21 -1.07824 0.00001 0.00000 0.00016 0.00016 -1.07808 D22 -1.01535 -0.00001 0.00000 -0.00012 -0.00012 -1.01547 D23 1.07824 -0.00001 0.00000 -0.00016 -0.00016 1.07808 D24 -3.10894 -0.00000 0.00000 -0.00009 -0.00009 -3.10902 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D41 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D42 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D43 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D44 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D45 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D46 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D47 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D48 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D49 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D52 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000327 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.001295 0.001800 YES RMS Displacement 0.000367 0.001200 YES Predicted change in Energy=-3.015104D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5299 -DE/DX = 0.0001 ! ! R2 R(1,9) 1.5164 -DE/DX = 0.0 ! ! R3 R(1,23) 1.0987 -DE/DX = -0.0001 ! ! R4 R(1,24) 1.0987 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.5312 -DE/DX = 0.0001 ! ! R6 R(2,7) 1.0964 -DE/DX = -0.0001 ! ! R7 R(2,8) 1.0964 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.0954 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0971 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0971 -DE/DX = 0.0 ! ! R11 R(9,10) 1.3649 -DE/DX = -0.0003 ! ! R12 R(9,22) 1.2088 -DE/DX = -0.0001 ! ! R13 R(10,11) 1.3962 -DE/DX = -0.0001 ! ! R14 R(11,12) 1.3982 -DE/DX = -0.0001 ! ! R15 R(11,16) 1.3976 -DE/DX = 0.0 ! ! R16 R(12,13) 1.392 -DE/DX = 0.0 ! ! R17 R(12,21) 1.0854 -DE/DX = 0.0 ! ! R18 R(13,14) 1.3971 -DE/DX = 0.0 ! ! R19 R(13,20) 1.0866 -DE/DX = 0.0 ! ! R20 R(14,15) 1.3941 -DE/DX = 0.0 ! ! R21 R(14,19) 1.0863 -DE/DX = 0.0 ! ! R22 R(15,16) 1.3983 -DE/DX = -0.0001 ! ! R23 R(15,18) 1.0867 -DE/DX = 0.0 ! ! R24 R(16,17) 1.0793 -DE/DX = 0.0 ! ! A1 A(2,1,9) 113.1458 -DE/DX = 0.0 ! ! A2 A(2,1,23) 111.1669 -DE/DX = 0.0 ! ! A3 A(2,1,24) 111.1669 -DE/DX = 0.0 ! ! A4 A(9,1,23) 107.8326 -DE/DX = 0.0 ! ! A5 A(9,1,24) 107.8326 -DE/DX = 0.0 ! ! A6 A(23,1,24) 105.3142 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.3418 -DE/DX = -0.0001 ! ! A8 A(1,2,7) 109.1008 -DE/DX = 0.0 ! ! A9 A(1,2,8) 109.1008 -DE/DX = 0.0 ! ! A10 A(3,2,7) 110.1182 -DE/DX = 0.0 ! ! A11 A(3,2,8) 110.1182 -DE/DX = 0.0 ! ! A12 A(7,2,8) 105.8453 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.0083 -DE/DX = 0.0 ! ! A14 A(2,3,5) 111.4223 -DE/DX = 0.0 ! ! A15 A(2,3,6) 111.4223 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.636 -DE/DX = 0.0 ! ! A17 A(4,3,6) 107.636 -DE/DX = 0.0 ! ! A18 A(5,3,6) 107.5244 -DE/DX = 0.0 ! ! A19 A(1,9,10) 109.1542 -DE/DX = 0.0 ! ! A20 A(1,9,22) 125.3739 -DE/DX = 0.0 ! ! A21 A(10,9,22) 125.4718 -DE/DX = 0.0001 ! ! A22 A(9,10,11) 125.769 -DE/DX = 0.0 ! ! A23 A(10,11,12) 113.1047 -DE/DX = -0.0001 ! ! A24 A(10,11,16) 126.0439 -DE/DX = 0.0 ! ! A25 A(12,11,16) 120.8514 -DE/DX = 0.0001 ! ! A26 A(11,12,13) 119.8346 -DE/DX = 0.0 ! ! A27 A(11,12,21) 118.7625 -DE/DX = 0.0 ! ! A28 A(13,12,21) 121.4029 -DE/DX = 0.0 ! ! A29 A(12,13,14) 120.1456 -DE/DX = 0.0 ! ! A30 A(12,13,20) 119.5044 -DE/DX = 0.0 ! ! A31 A(14,13,20) 120.35 -DE/DX = 0.0 ! ! A32 A(13,14,15) 119.393 -DE/DX = 0.0 ! ! A33 A(13,14,19) 120.286 -DE/DX = 0.0 ! ! A34 A(15,14,19) 120.321 -DE/DX = 0.0 ! ! A35 A(14,15,16) 121.3561 -DE/DX = 0.0 ! ! A36 A(14,15,18) 119.9847 -DE/DX = 0.0 ! ! A37 A(16,15,18) 118.6593 -DE/DX = 0.0 ! ! A38 A(11,16,15) 118.4193 -DE/DX = 0.0 ! ! A39 A(11,16,17) 120.5652 -DE/DX = 0.0 ! ! A40 A(15,16,17) 121.0155 -DE/DX = 0.0001 ! ! D1 D(9,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -57.5977 -DE/DX = 0.0 ! ! D3 D(9,1,2,8) 57.5977 -DE/DX = 0.0 ! ! D4 D(23,1,2,3) 58.4888 -DE/DX = 0.0 ! ! D5 D(23,1,2,7) -179.1089 -DE/DX = 0.0 ! ! D6 D(23,1,2,8) -63.9136 -DE/DX = 0.0 ! ! D7 D(24,1,2,3) -58.4888 -DE/DX = 0.0 ! ! D8 D(24,1,2,7) 63.9136 -DE/DX = 0.0 ! ! D9 D(24,1,2,8) 179.1089 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 180.0 -DE/DX = 0.0 ! ! D11 D(2,1,9,22) 0.0 -DE/DX = 0.0 ! ! D12 D(23,1,9,10) -56.6308 -DE/DX = 0.0 ! ! D13 D(23,1,9,22) 123.3692 -DE/DX = 0.0 ! ! D14 D(24,1,9,10) 56.6308 -DE/DX = 0.0 ! ! D15 D(24,1,9,22) -123.3692 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D17 D(1,2,3,5) -60.0463 -DE/DX = 0.0 ! ! D18 D(1,2,3,6) 60.0463 -DE/DX = 0.0 ! ! D19 D(7,2,3,4) 58.1752 -DE/DX = 0.0 ! ! D20 D(7,2,3,5) 178.1289 -DE/DX = 0.0 ! ! D21 D(7,2,3,6) -61.7785 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) -58.1752 -DE/DX = 0.0 ! ! D23 D(8,2,3,5) 61.7785 -DE/DX = 0.0 ! ! D24 D(8,2,3,6) -178.1289 -DE/DX = 0.0 ! ! D25 D(1,9,10,11) 180.0 -DE/DX = 0.0 ! ! D26 D(22,9,10,11) 0.0 -DE/DX = 0.0 ! ! D27 D(9,10,11,12) 180.0 -DE/DX = 0.0 ! ! D28 D(9,10,11,16) 0.0 -DE/DX = 0.0 ! ! D29 D(10,11,12,13) 180.0 -DE/DX = 0.0 ! ! D30 D(10,11,12,21) 0.0 -DE/DX = 0.0 ! ! D31 D(16,11,12,13) 0.0 -DE/DX = 0.0 ! ! D32 D(16,11,12,21) 180.0 -DE/DX = 0.0 ! ! D33 D(10,11,16,15) 180.0 -DE/DX = 0.0 ! ! D34 D(10,11,16,17) 0.0 -DE/DX = 0.0 ! ! D35 D(12,11,16,15) 0.0 -DE/DX = 0.0 ! ! D36 D(12,11,16,17) 180.0 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) 0.0 -DE/DX = 0.0 ! ! D38 D(11,12,13,20) 180.0 -DE/DX = 0.0 ! ! D39 D(21,12,13,14) 180.0 -DE/DX = 0.0 ! ! D40 D(21,12,13,20) 0.0 -DE/DX = 0.0 ! ! D41 D(12,13,14,15) 0.0 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) 180.0 -DE/DX = 0.0 ! ! D43 D(20,13,14,15) 180.0 -DE/DX = 0.0 ! ! D44 D(20,13,14,19) 0.0 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 0.0 -DE/DX = 0.0 ! ! D46 D(13,14,15,18) 180.0 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) 180.0 -DE/DX = 0.0 ! ! D48 D(19,14,15,18) 0.0 -DE/DX = 0.0 ! ! D49 D(14,15,16,11) 0.0 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) 180.0 -DE/DX = 0.0 ! ! D51 D(18,15,16,11) 180.0 -DE/DX = 0.0 ! ! D52 D(18,15,16,17) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 1.529876 3 6 0 1.416263 -0.000000 2.111934 4 1 0 1.390772 -0.000000 3.207031 5 1 0 1.980728 -0.884884 1.792598 6 1 0 1.980728 0.884884 1.792598 7 1 0 -0.555160 0.874714 1.888644 8 1 0 -0.555160 -0.874714 1.888644 9 6 0 -1.394360 0.000000 -0.596063 10 8 0 -1.299352 -0.000000 -1.957608 11 6 0 -2.372629 -0.000000 -2.850577 12 6 0 -1.971860 -0.000000 -4.190160 13 6 0 -2.930187 -0.000000 -5.199688 14 6 0 -4.289425 0.000000 -4.876776 15 6 0 -4.674362 0.000000 -3.536907 16 6 0 -3.727587 0.000000 -2.507832 17 1 0 -4.031759 0.000000 -1.472317 18 1 0 -5.729034 0.000000 -3.274816 19 1 0 -5.039230 0.000000 -5.662776 20 1 0 -2.612751 -0.000000 -6.238880 21 1 0 -0.910558 -0.000000 -4.417813 22 8 0 -2.425244 0.000000 0.035175 23 1 0 0.535503 -0.873478 -0.396721 24 1 0 0.535503 0.873478 -0.396721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529876 0.000000 3 C 2.542846 1.531207 0.000000 4 H 3.495610 2.178783 1.095393 0.000000 5 H 2.814198 2.185252 1.097094 1.769657 0.000000 6 H 2.814198 2.185252 1.097094 1.769657 1.769768 7 H 2.154136 1.096377 2.168293 2.507971 3.088064 8 H 2.154136 1.096377 2.168293 2.507971 2.537727 9 C 1.516421 2.542412 3.902929 4.713860 4.228468 10 O 2.349584 3.721674 4.892417 5.823252 5.060236 11 C 3.708795 4.981740 6.243574 7.131465 6.426026 12 C 4.630947 6.050376 7.155122 8.125621 7.224913 13 C 5.968480 7.339825 8.505966 9.452174 8.590237 14 C 6.494775 7.710016 9.022025 9.879907 9.196650 15 C 5.861687 6.893616 8.306932 9.070090 8.571864 16 C 4.492675 5.495270 6.913858 7.671848 7.201498 17 H 4.292179 5.026753 6.521334 7.162411 6.898745 18 H 6.598959 7.477091 8.948316 9.628394 9.268340 19 H 7.580295 8.782259 10.105420 10.955290 10.278396 20 H 6.763881 8.196343 9.271950 10.259309 9.294498 21 H 4.510675 6.016986 6.931933 7.964569 6.907370 22 O 2.425499 2.848849 4.366934 4.962121 4.825365 23 H 1.098688 2.182086 2.798580 3.805453 2.623341 24 H 1.098688 2.182086 2.798580 3.805453 3.158105 6 7 8 9 10 6 H 0.000000 7 H 2.537727 0.000000 8 H 3.088064 1.749428 0.000000 9 C 4.228468 2.764625 2.764625 0.000000 10 O 5.060236 4.014050 4.014050 1.364856 0.000000 11 C 6.426026 5.150585 5.150585 2.457609 1.396179 12 C 7.224913 6.302700 6.302700 3.640198 2.331642 13 C 8.590237 7.526641 7.526641 4.853053 3.629146 14 C 9.196650 7.776937 7.776937 5.167775 4.178764 15 C 8.571864 6.868009 6.868009 4.405335 3.726241 16 C 7.201498 5.491668 5.491668 3.016423 2.489793 17 H 6.898745 4.914053 4.914053 2.779153 2.775167 18 H 9.268340 7.361753 7.361753 5.095598 4.621376 19 H 10.278396 8.825868 8.825868 6.241526 5.264499 20 H 9.294498 8.429439 8.429439 5.772855 4.478203 21 H 6.907370 6.376742 6.376742 3.852251 2.490737 22 O 4.825365 2.774470 2.774470 1.208794 2.288846 23 H 3.158105 3.077111 2.532279 2.127692 2.562427 24 H 2.623341 2.532279 3.077111 2.127692 2.562427 11 12 13 14 15 11 C 0.000000 12 C 1.398249 0.000000 13 C 2.414372 1.391955 0.000000 14 C 2.789191 2.417137 1.397068 0.000000 15 C 2.401879 2.780335 2.409769 1.394068 0.000000 16 C 1.397636 2.431627 2.807479 2.434657 1.398348 17 H 2.156923 3.410258 3.886741 3.414196 2.162284 18 H 3.383111 3.867069 3.396863 2.153776 1.086750 19 H 3.875464 3.402551 2.159285 1.086280 2.156953 20 H 3.396801 2.146624 1.086593 2.160223 3.398661 21 H 2.143334 1.085443 2.165694 3.409896 3.865516 22 O 2.886231 4.249590 5.259159 5.253801 4.221172 23 H 3.904050 4.630337 5.986858 6.641821 6.145440 24 H 3.904050 4.630337 5.986858 6.641821 6.145440 16 17 18 19 20 16 C 0.000000 17 H 1.079265 0.000000 18 H 2.143375 2.475832 0.000000 19 H 3.416735 4.309866 2.485595 0.000000 20 H 3.894044 4.973299 4.300802 2.493931 0.000000 21 H 3.403481 4.291602 4.952187 4.312292 2.492738 22 O 2.857093 2.203048 4.676651 6.268936 6.276856 23 H 4.836703 4.772814 6.949160 7.718287 6.693676 24 H 4.836703 4.772814 6.949160 7.718287 6.693676 21 22 23 24 21 H 0.000000 22 O 4.703549 0.000000 23 H 4.361564 3.116973 0.000000 24 H 4.361564 3.116973 1.746956 0.000000 Stoichiometry C10H12O2 Framework group CS[SG(C10H6O2),X(H6)] Deg. of freedom 42 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.335768 0.870224 0.000000 2 6 0 -3.694538 0.167185 0.000000 3 6 0 -4.862327 1.157570 0.000000 4 1 0 -5.823230 0.631689 0.000000 5 1 0 -4.838100 1.805651 0.884884 6 1 0 -4.838100 1.805651 -0.884884 7 1 0 -3.758062 -0.490753 -0.874714 8 1 0 -3.758062 -0.490753 0.874714 9 6 0 -1.165606 -0.094273 0.000000 10 8 0 0.000000 0.615793 0.000000 11 6 0 1.286310 0.072910 0.000000 12 6 0 2.291901 1.044448 0.000000 13 6 0 3.628910 0.657220 0.000000 14 6 0 3.966737 -0.698388 0.000000 15 6 0 2.953617 -1.655996 0.000000 16 6 0 1.604556 -1.288011 0.000000 17 1 0 0.824634 -2.034024 0.000000 18 1 0 3.205502 -2.713152 0.000000 19 1 0 5.009394 -1.003134 0.000000 20 1 0 4.406001 1.416703 0.000000 21 1 0 2.006382 2.091666 0.000000 22 8 0 -1.252512 -1.299939 0.000000 23 1 0 -2.229503 1.528144 0.873478 24 1 0 -2.229503 1.528144 -0.873478 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3817765 0.3813320 0.3448687 B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 H,2,B6,1,A5,3,D4,0 H,2,B7,1,A6,3,D5,0 C,1,B8,2,A7,3,D6,0 O,9,B9,1,A8,2,D7,0 C,10,B10,9,A9,1,D8,0 C,11,B11,10,A10,9,D9,0 C,12,B12,11,A11,10,D10,0 C,13,B13,12,A12,11,D11,0 C,14,B14,13,A13,12,D12,0 C,11,B15,12,A14,13,D13,0 H,16,B16,11,A15,12,D14,0 H,15,B17,16,A16,11,D15,0 H,14,B18,13,A17,12,D16,0 H,13,B19,14,A18,15,D17,0 H,12,B20,13,A19,14,D18,0 O,9,B21,1,A20,2,D19,0 H,1,B22,2,A21,3,D20,0 H,1,B23,2,A22,3,D21,0 Variables: B1=1.52987573 B2=1.53120658 B3=1.09539281 B4=1.09709417 B5=1.09709417 B6=1.09637689 B7=1.09637689 B8=1.51642067 B9=1.3648557 B10=1.39617884 B11=1.39824867 B12=1.39195467 B13=1.39706841 B14=1.39406787 B15=1.39763603 B16=1.07926464 B17=1.08674991 B18=1.08627977 B19=1.08659323 B20=1.08544306 B21=1.20879409 B22=1.09868776 B23=1.09868776 A1=112.341779 A2=111.008289 A3=111.4223206 A4=111.4223206 A5=109.1007708 A6=109.1007708 A7=113.1458149 A8=109.1542256 A9=125.768966 A10=113.1047138 A11=119.8345633 A12=120.1456431 A13=119.3930311 A14=120.8513872 A15=120.5651529 A16=118.6592642 A17=120.2859677 A18=120.349989 A19=121.4029143 A20=125.3739354 A21=111.1668927 A22=111.1668927 D1=180. D2=-60.04629911 D3=60.04629911 D4=122.4023399 D5=-122.4023399 D6=180. D7=180. D8=180. D9=180. D10=180. D11=0. D12=0. D13=0. D14=180. D15=180. D16=180. D17=180. D18=180. D19=0. D20=58.48878033 D21=-58.48878033 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-10\FOpt\RB3LYP\6-31G(d)\C10H12O2\BESSELMAN\03-Sep-2 020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C10H12O2 phenyl b utanoate\\0,1\C,0.,0.,0.\C,0.,0.,1.52987573\C,1.4162631609,0.,2.111934 366\H,1.3907715191,0.,3.2070305161\H,1.9807276326,-0.8848840002,1.7925 978807\H,1.9807276326,0.8848840002,1.7925978807\H,-0.5551604945,0.8747 139995,1.888643811\H,-0.5551604945,-0.8747139995,1.888643811\C,-1.3943 601497,0.,-0.5960632619\O,-1.2993524953,0.,-1.9576081993\C,-2.37262870 77,0.,-2.8505771457\C,-1.9718595554,0.,-4.1901604513\C,-2.9301870013,0 .,-5.1996882226\C,-4.2894248778,0.,-4.8767756552\C,-4.6743621237,0.,-3 .5369068065\C,-3.7275871115,0.,-2.5078320402\H,-4.0317590115,0.,-1.472 3168938\H,-5.7290344136,0.,-3.2748157426\H,-5.0392297381,0.,-5.6627759 202\H,-2.6127511298,0.,-6.2388798878\H,-0.9105580639,0.,-4.4178132191\ O,-2.4252441968,0.,0.0351745999\H,0.5355033116,-0.8734780006,-0.396720 531\H,0.5355033116,0.8734780006,-0.396720531\\Version=ES64L-G16RevC.01 \State=1-A'\HF=-538.7536897\RMSD=3.317e-09\RMSF=7.089e-05\Dipole=0.534 4603,0.,-0.3143242\Quadrupole=2.1398149,-3.3044737,1.1646589,0.,3.7396 373,0.\PG=CS [SG(C10H6O2),X(H6)]\\@ The archive entry for this job was punched. THE DEATH-KNELL OF THE ATOM SO THE ATOMS IN TURN, WE NOW CLEARLY DISCERN, FLY TO BITS WITH THE UTMOST FACILITY; THEY WEND ON THEIR WAY, AND, IN SPLITTING, DISPLAY AN ABSOLUTE LACK OF STABILITY. SIR WM. RAMSAY, 1905 Job cpu time: 0 days 0 hours 3 minutes 12.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 18.8 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 3 19:14:15 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/514817/Gau-20820.chk" ------------------------- C10H12O2 phenyl butanoate ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. C,0,0.,0.,1.52987573 C,0,1.4162631609,0.,2.111934366 H,0,1.3907715191,0.,3.2070305161 H,0,1.9807276326,-0.8848840002,1.7925978807 H,0,1.9807276326,0.8848840002,1.7925978807 H,0,-0.5551604945,0.8747139995,1.888643811 H,0,-0.5551604945,-0.8747139995,1.888643811 C,0,-1.3943601497,0.,-0.5960632619 O,0,-1.2993524953,0.,-1.9576081993 C,0,-2.3726287077,0.,-2.8505771457 C,0,-1.9718595554,0.,-4.1901604513 C,0,-2.9301870013,0.,-5.1996882226 C,0,-4.2894248778,0.,-4.8767756552 C,0,-4.6743621237,0.,-3.5369068065 C,0,-3.7275871115,0.,-2.5078320402 H,0,-4.0317590115,0.,-1.4723168938 H,0,-5.7290344136,0.,-3.2748157426 H,0,-5.0392297381,0.,-5.6627759202 H,0,-2.6127511298,0.,-6.2388798878 H,0,-0.9105580639,0.,-4.4178132191 O,0,-2.4252441968,0.,0.0351745999 H,0,0.5355033116,-0.8734780006,-0.396720531 H,0,0.5355033116,0.8734780006,-0.396720531 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5299 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.5164 calculate D2E/DX2 analytically ! ! R3 R(1,23) 1.0987 calculate D2E/DX2 analytically ! ! R4 R(1,24) 1.0987 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5312 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0964 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.0964 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0954 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0971 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.0971 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.3649 calculate D2E/DX2 analytically ! ! R12 R(9,22) 1.2088 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.3962 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.3982 calculate D2E/DX2 analytically ! ! R15 R(11,16) 1.3976 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.392 calculate D2E/DX2 analytically ! ! R17 R(12,21) 1.0854 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.3971 calculate D2E/DX2 analytically ! ! R19 R(13,20) 1.0866 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.3941 calculate D2E/DX2 analytically ! ! R21 R(14,19) 1.0863 calculate D2E/DX2 analytically ! ! R22 R(15,16) 1.3983 calculate D2E/DX2 analytically ! ! R23 R(15,18) 1.0867 calculate D2E/DX2 analytically ! ! R24 R(16,17) 1.0793 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 113.1458 calculate D2E/DX2 analytically ! ! A2 A(2,1,23) 111.1669 calculate D2E/DX2 analytically ! ! A3 A(2,1,24) 111.1669 calculate D2E/DX2 analytically ! ! A4 A(9,1,23) 107.8326 calculate D2E/DX2 analytically ! ! A5 A(9,1,24) 107.8326 calculate D2E/DX2 analytically ! ! A6 A(23,1,24) 105.3142 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.3418 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 109.1008 calculate D2E/DX2 analytically ! ! A9 A(1,2,8) 109.1008 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 110.1182 calculate D2E/DX2 analytically ! ! A11 A(3,2,8) 110.1182 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 105.8453 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.0083 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 111.4223 calculate D2E/DX2 analytically ! ! A15 A(2,3,6) 111.4223 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 107.636 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 107.636 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 107.5244 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 109.1542 calculate D2E/DX2 analytically ! ! A20 A(1,9,22) 125.3739 calculate D2E/DX2 analytically ! ! A21 A(10,9,22) 125.4718 calculate D2E/DX2 analytically ! ! A22 A(9,10,11) 125.769 calculate D2E/DX2 analytically ! ! A23 A(10,11,12) 113.1047 calculate D2E/DX2 analytically ! ! A24 A(10,11,16) 126.0439 calculate D2E/DX2 analytically ! ! A25 A(12,11,16) 120.8514 calculate D2E/DX2 analytically ! ! A26 A(11,12,13) 119.8346 calculate D2E/DX2 analytically ! ! A27 A(11,12,21) 118.7625 calculate D2E/DX2 analytically ! ! A28 A(13,12,21) 121.4029 calculate D2E/DX2 analytically ! ! A29 A(12,13,14) 120.1456 calculate D2E/DX2 analytically ! ! A30 A(12,13,20) 119.5044 calculate D2E/DX2 analytically ! ! A31 A(14,13,20) 120.35 calculate D2E/DX2 analytically ! ! A32 A(13,14,15) 119.393 calculate D2E/DX2 analytically ! ! A33 A(13,14,19) 120.286 calculate D2E/DX2 analytically ! ! A34 A(15,14,19) 120.321 calculate D2E/DX2 analytically ! ! A35 A(14,15,16) 121.3561 calculate D2E/DX2 analytically ! ! A36 A(14,15,18) 119.9847 calculate D2E/DX2 analytically ! ! A37 A(16,15,18) 118.6593 calculate D2E/DX2 analytically ! ! A38 A(11,16,15) 118.4193 calculate D2E/DX2 analytically ! ! A39 A(11,16,17) 120.5652 calculate D2E/DX2 analytically ! ! A40 A(15,16,17) 121.0155 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,7) -57.5977 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,8) 57.5977 calculate D2E/DX2 analytically ! ! D4 D(23,1,2,3) 58.4888 calculate D2E/DX2 analytically ! ! D5 D(23,1,2,7) -179.1089 calculate D2E/DX2 analytically ! ! D6 D(23,1,2,8) -63.9136 calculate D2E/DX2 analytically ! ! D7 D(24,1,2,3) -58.4888 calculate D2E/DX2 analytically ! ! D8 D(24,1,2,7) 63.9136 calculate D2E/DX2 analytically ! ! D9 D(24,1,2,8) 179.1089 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,10) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,22) 0.0 calculate D2E/DX2 analytically ! ! D12 D(23,1,9,10) -56.6308 calculate D2E/DX2 analytically ! ! D13 D(23,1,9,22) 123.3692 calculate D2E/DX2 analytically ! ! D14 D(24,1,9,10) 56.6308 calculate D2E/DX2 analytically ! ! D15 D(24,1,9,22) -123.3692 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,5) -60.0463 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,6) 60.0463 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,4) 58.1752 calculate D2E/DX2 analytically ! ! D20 D(7,2,3,5) 178.1289 calculate D2E/DX2 analytically ! ! D21 D(7,2,3,6) -61.7785 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) -58.1752 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,5) 61.7785 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,6) -178.1289 calculate D2E/DX2 analytically ! ! D25 D(1,9,10,11) 180.0 calculate D2E/DX2 analytically ! ! D26 D(22,9,10,11) 0.0 calculate D2E/DX2 analytically ! ! D27 D(9,10,11,12) 180.0 calculate D2E/DX2 analytically ! ! D28 D(9,10,11,16) 0.0 calculate D2E/DX2 analytically ! ! D29 D(10,11,12,13) 180.0 calculate D2E/DX2 analytically ! ! D30 D(10,11,12,21) 0.0 calculate D2E/DX2 analytically ! ! D31 D(16,11,12,13) 0.0 calculate D2E/DX2 analytically ! ! D32 D(16,11,12,21) 180.0 calculate D2E/DX2 analytically ! ! D33 D(10,11,16,15) 180.0 calculate D2E/DX2 analytically ! ! D34 D(10,11,16,17) 0.0 calculate D2E/DX2 analytically ! ! D35 D(12,11,16,15) 0.0 calculate D2E/DX2 analytically ! ! D36 D(12,11,16,17) 180.0 calculate D2E/DX2 analytically ! ! D37 D(11,12,13,14) 0.0 calculate D2E/DX2 analytically ! ! D38 D(11,12,13,20) 180.0 calculate D2E/DX2 analytically ! ! D39 D(21,12,13,14) 180.0 calculate D2E/DX2 analytically ! ! D40 D(21,12,13,20) 0.0 calculate D2E/DX2 analytically ! ! D41 D(12,13,14,15) 0.0 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,19) 180.0 calculate D2E/DX2 analytically ! ! D43 D(20,13,14,15) 180.0 calculate D2E/DX2 analytically ! ! D44 D(20,13,14,19) 0.0 calculate D2E/DX2 analytically ! ! D45 D(13,14,15,16) 0.0 calculate D2E/DX2 analytically ! ! D46 D(13,14,15,18) 180.0 calculate D2E/DX2 analytically ! ! D47 D(19,14,15,16) 180.0 calculate D2E/DX2 analytically ! ! D48 D(19,14,15,18) 0.0 calculate D2E/DX2 analytically ! ! D49 D(14,15,16,11) 0.0 calculate D2E/DX2 analytically ! ! D50 D(14,15,16,17) 180.0 calculate D2E/DX2 analytically ! ! D51 D(18,15,16,11) 180.0 calculate D2E/DX2 analytically ! ! D52 D(18,15,16,17) 0.0 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 0.000000 -0.000000 -0.000000 2 6 0 0.000000 -0.000000 1.529876 3 6 0 1.416263 -0.000000 2.111934 4 1 0 1.390772 -0.000000 3.207031 5 1 0 1.980728 -0.884884 1.792598 6 1 0 1.980728 0.884884 1.792598 7 1 0 -0.555160 0.874714 1.888644 8 1 0 -0.555160 -0.874714 1.888644 9 6 0 -1.394360 0.000000 -0.596063 10 8 0 -1.299352 -0.000000 -1.957608 11 6 0 -2.372629 -0.000000 -2.850577 12 6 0 -1.971860 -0.000000 -4.190160 13 6 0 -2.930187 -0.000000 -5.199688 14 6 0 -4.289425 0.000000 -4.876776 15 6 0 -4.674362 0.000000 -3.536907 16 6 0 -3.727587 0.000000 -2.507832 17 1 0 -4.031759 0.000000 -1.472317 18 1 0 -5.729034 0.000000 -3.274816 19 1 0 -5.039230 0.000000 -5.662776 20 1 0 -2.612751 -0.000000 -6.238880 21 1 0 -0.910558 -0.000000 -4.417813 22 8 0 -2.425244 0.000000 0.035175 23 1 0 0.535503 -0.873478 -0.396721 24 1 0 0.535503 0.873478 -0.396721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529876 0.000000 3 C 2.542846 1.531207 0.000000 4 H 3.495610 2.178783 1.095393 0.000000 5 H 2.814198 2.185252 1.097094 1.769657 0.000000 6 H 2.814198 2.185252 1.097094 1.769657 1.769768 7 H 2.154136 1.096377 2.168293 2.507971 3.088064 8 H 2.154136 1.096377 2.168293 2.507971 2.537727 9 C 1.516421 2.542412 3.902929 4.713860 4.228468 10 O 2.349584 3.721674 4.892417 5.823252 5.060236 11 C 3.708795 4.981740 6.243574 7.131465 6.426026 12 C 4.630947 6.050376 7.155122 8.125621 7.224913 13 C 5.968480 7.339825 8.505966 9.452174 8.590237 14 C 6.494775 7.710016 9.022025 9.879907 9.196650 15 C 5.861687 6.893616 8.306932 9.070090 8.571864 16 C 4.492675 5.495270 6.913858 7.671848 7.201498 17 H 4.292179 5.026753 6.521334 7.162411 6.898745 18 H 6.598959 7.477091 8.948316 9.628394 9.268340 19 H 7.580295 8.782259 10.105420 10.955290 10.278396 20 H 6.763881 8.196343 9.271950 10.259309 9.294498 21 H 4.510675 6.016986 6.931933 7.964569 6.907370 22 O 2.425499 2.848849 4.366934 4.962121 4.825365 23 H 1.098688 2.182086 2.798580 3.805453 2.623341 24 H 1.098688 2.182086 2.798580 3.805453 3.158105 6 7 8 9 10 6 H 0.000000 7 H 2.537727 0.000000 8 H 3.088064 1.749428 0.000000 9 C 4.228468 2.764625 2.764625 0.000000 10 O 5.060236 4.014050 4.014050 1.364856 0.000000 11 C 6.426026 5.150585 5.150585 2.457609 1.396179 12 C 7.224913 6.302700 6.302700 3.640198 2.331642 13 C 8.590237 7.526641 7.526641 4.853053 3.629146 14 C 9.196650 7.776937 7.776937 5.167775 4.178764 15 C 8.571864 6.868009 6.868009 4.405335 3.726241 16 C 7.201498 5.491668 5.491668 3.016423 2.489793 17 H 6.898745 4.914053 4.914053 2.779153 2.775167 18 H 9.268340 7.361753 7.361753 5.095598 4.621376 19 H 10.278396 8.825868 8.825868 6.241526 5.264499 20 H 9.294498 8.429439 8.429439 5.772855 4.478203 21 H 6.907370 6.376742 6.376742 3.852251 2.490737 22 O 4.825365 2.774470 2.774470 1.208794 2.288846 23 H 3.158105 3.077111 2.532279 2.127692 2.562427 24 H 2.623341 2.532279 3.077111 2.127692 2.562427 11 12 13 14 15 11 C 0.000000 12 C 1.398249 0.000000 13 C 2.414372 1.391955 0.000000 14 C 2.789191 2.417137 1.397068 0.000000 15 C 2.401879 2.780335 2.409769 1.394068 0.000000 16 C 1.397636 2.431627 2.807479 2.434657 1.398348 17 H 2.156923 3.410258 3.886741 3.414196 2.162284 18 H 3.383111 3.867069 3.396863 2.153776 1.086750 19 H 3.875464 3.402551 2.159285 1.086280 2.156953 20 H 3.396801 2.146624 1.086593 2.160223 3.398661 21 H 2.143334 1.085443 2.165694 3.409896 3.865516 22 O 2.886231 4.249590 5.259159 5.253801 4.221172 23 H 3.904050 4.630337 5.986858 6.641821 6.145440 24 H 3.904050 4.630337 5.986858 6.641821 6.145440 16 17 18 19 20 16 C 0.000000 17 H 1.079265 0.000000 18 H 2.143375 2.475832 0.000000 19 H 3.416735 4.309866 2.485595 0.000000 20 H 3.894044 4.973299 4.300802 2.493931 0.000000 21 H 3.403481 4.291602 4.952187 4.312292 2.492738 22 O 2.857093 2.203048 4.676651 6.268936 6.276856 23 H 4.836703 4.772814 6.949160 7.718287 6.693676 24 H 4.836703 4.772814 6.949160 7.718287 6.693676 21 22 23 24 21 H 0.000000 22 O 4.703549 0.000000 23 H 4.361564 3.116973 0.000000 24 H 4.361564 3.116973 1.746956 0.000000 Stoichiometry C10H12O2 Framework group CS[SG(C10H6O2),X(H6)] Deg. of freedom 42 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.335768 0.870224 -0.000000 2 6 0 -3.694538 0.167185 -0.000000 3 6 0 -4.862327 1.157570 -0.000000 4 1 0 -5.823230 0.631689 -0.000000 5 1 0 -4.838100 1.805651 0.884884 6 1 0 -4.838100 1.805651 -0.884884 7 1 0 -3.758062 -0.490753 -0.874714 8 1 0 -3.758062 -0.490753 0.874714 9 6 0 -1.165606 -0.094273 -0.000000 10 8 0 0.000000 0.615793 0.000000 11 6 0 1.286310 0.072910 0.000000 12 6 0 2.291901 1.044448 0.000000 13 6 0 3.628910 0.657220 0.000000 14 6 0 3.966737 -0.698388 0.000000 15 6 0 2.953617 -1.655996 0.000000 16 6 0 1.604556 -1.288011 0.000000 17 1 0 0.824634 -2.034024 -0.000000 18 1 0 3.205502 -2.713152 0.000000 19 1 0 5.009394 -1.003134 0.000000 20 1 0 4.406001 1.416703 0.000000 21 1 0 2.006382 2.091666 0.000000 22 8 0 -1.252512 -1.299939 -0.000000 23 1 0 -2.229503 1.528144 0.873478 24 1 0 -2.229503 1.528144 -0.873478 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3817765 0.3813320 0.3448687 Standard basis: 6-31G(d) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A' symmetry. There are 54 symmetry adapted cartesian basis functions of A" symmetry. There are 150 symmetry adapted basis functions of A' symmetry. There are 54 symmetry adapted basis functions of A" symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 651.5449333565 Hartrees. NAtoms= 24 NActive= 24 NUniq= 21 SFac= 1.31D+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= 204 RedAO= T EigKep= 4.78D-04 NBF= 150 54 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 150 54 Initial guess from the checkpoint file: "/scratch/webmo-13362/514817/Gau-20820.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=333535125. 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) = -538.753689668 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 204 NBasis= 204 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 204 NOA= 44 NOB= 44 NVA= 160 NVB= 160 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 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=111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=333545218. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 66. 66 vectors produced by pass 0 Test12= 1.07D-14 1.52D-09 XBig12= 1.38D+02 7.15D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.07D-14 1.52D-09 XBig12= 2.97D+01 1.47D+00. 66 vectors produced by pass 2 Test12= 1.07D-14 1.52D-09 XBig12= 2.32D-01 6.22D-02. 66 vectors produced by pass 3 Test12= 1.07D-14 1.52D-09 XBig12= 6.58D-04 2.94D-03. 66 vectors produced by pass 4 Test12= 1.07D-14 1.52D-09 XBig12= 9.26D-07 1.39D-04. 49 vectors produced by pass 5 Test12= 1.07D-14 1.52D-09 XBig12= 6.52D-10 2.51D-06. 3 vectors produced by pass 6 Test12= 1.07D-14 1.52D-09 XBig12= 4.65D-13 6.60D-08. 2 vectors produced by pass 7 Test12= 1.07D-14 1.52D-09 XBig12= 3.60D-16 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 384 with 66 vectors. Isotropic polarizability for W= 0.000000 107.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.20515 -19.14488 -10.32462 -10.25518 -10.20196 Alpha occ. eigenvalues -- -10.19402 -10.19223 -10.19183 -10.18894 -10.18755 Alpha occ. eigenvalues -- -10.18747 -10.17939 -1.10961 -1.02919 -0.85507 Alpha occ. eigenvalues -- -0.80234 -0.75948 -0.74790 -0.71089 -0.64975 Alpha occ. eigenvalues -- -0.61196 -0.59315 -0.56179 -0.50290 -0.50014 Alpha occ. eigenvalues -- -0.48905 -0.48334 -0.44775 -0.44646 -0.43919 Alpha occ. eigenvalues -- -0.42389 -0.41616 -0.39699 -0.38548 -0.36834 Alpha occ. eigenvalues -- -0.36609 -0.35459 -0.34746 -0.34117 -0.33727 Alpha occ. eigenvalues -- -0.33168 -0.27428 -0.25234 -0.23576 Alpha virt. eigenvalues -- -0.01328 -0.00214 0.02693 0.08764 0.09029 Alpha virt. eigenvalues -- 0.13220 0.13788 0.14424 0.14630 0.15321 Alpha virt. eigenvalues -- 0.16427 0.16913 0.18094 0.18528 0.18621 Alpha virt. eigenvalues -- 0.19974 0.20823 0.22436 0.23805 0.26019 Alpha virt. eigenvalues -- 0.28727 0.30199 0.31025 0.33957 0.35288 Alpha virt. eigenvalues -- 0.38219 0.47452 0.49678 0.50424 0.52451 Alpha virt. eigenvalues -- 0.53364 0.54285 0.54456 0.54841 0.56545 Alpha virt. eigenvalues -- 0.57432 0.59218 0.59576 0.59935 0.60902 Alpha virt. eigenvalues -- 0.61473 0.61869 0.63165 0.63963 0.66304 Alpha virt. eigenvalues -- 0.66589 0.68256 0.68410 0.69413 0.75333 Alpha virt. eigenvalues -- 0.77781 0.80436 0.81016 0.82576 0.84127 Alpha virt. eigenvalues -- 0.84335 0.86097 0.86175 0.87549 0.87941 Alpha virt. eigenvalues -- 0.89815 0.90897 0.91688 0.93456 0.94157 Alpha virt. eigenvalues -- 0.94723 0.95231 0.96763 0.97148 1.01153 Alpha virt. eigenvalues -- 1.01942 1.03474 1.07278 1.09571 1.09670 Alpha virt. eigenvalues -- 1.16028 1.17404 1.20627 1.25025 1.28660 Alpha virt. eigenvalues -- 1.30811 1.31205 1.36050 1.38423 1.40924 Alpha virt. eigenvalues -- 1.42924 1.45812 1.46185 1.48813 1.49845 Alpha virt. eigenvalues -- 1.51005 1.52231 1.52374 1.62582 1.67439 Alpha virt. eigenvalues -- 1.71022 1.73770 1.73938 1.78555 1.80824 Alpha virt. eigenvalues -- 1.82934 1.85172 1.86330 1.88490 1.91600 Alpha virt. eigenvalues -- 1.93596 1.94359 1.95640 1.95925 1.96343 Alpha virt. eigenvalues -- 1.97331 2.00028 2.02544 2.03668 2.07480 Alpha virt. eigenvalues -- 2.11533 2.14271 2.14375 2.15722 2.18739 Alpha virt. eigenvalues -- 2.21532 2.23550 2.27670 2.30468 2.31598 Alpha virt. eigenvalues -- 2.32403 2.34676 2.42046 2.43869 2.44781 Alpha virt. eigenvalues -- 2.46681 2.56189 2.58460 2.59955 2.62444 Alpha virt. eigenvalues -- 2.64331 2.67917 2.72296 2.72506 2.72526 Alpha virt. eigenvalues -- 2.75443 2.81825 2.85520 2.96541 2.99013 Alpha virt. eigenvalues -- 3.07779 3.32672 3.43389 4.05924 4.08785 Alpha virt. eigenvalues -- 4.11465 4.12455 4.15605 4.24205 4.32778 Alpha virt. eigenvalues -- 4.36134 4.42587 4.44284 4.55283 4.74529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.244539 0.352503 -0.040900 0.003891 -0.004824 -0.004824 2 C 0.352503 4.953697 0.356548 -0.028355 -0.033230 -0.033230 3 C -0.040900 0.356548 5.079220 0.376107 0.375952 0.375952 4 H 0.003891 -0.028355 0.376107 0.564807 -0.030431 -0.030431 5 H -0.004824 -0.033230 0.375952 -0.030431 0.577769 -0.033125 6 H -0.004824 -0.033230 0.375952 -0.030431 -0.033125 0.577769 7 H -0.039761 0.383468 -0.037478 -0.002661 0.004911 -0.004206 8 H -0.039761 0.383468 -0.037478 -0.002661 -0.004206 0.004911 9 C 0.348182 -0.031270 0.003883 -0.000084 -0.000003 -0.000003 10 O -0.096165 0.003157 -0.000031 0.000000 -0.000001 -0.000001 11 C 0.003761 -0.000058 0.000000 -0.000000 0.000000 0.000000 12 C -0.000622 0.000003 -0.000000 0.000000 0.000000 0.000000 13 C 0.000003 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 14 C 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 15 C 0.000009 -0.000000 -0.000000 -0.000000 0.000000 0.000000 16 C 0.000784 0.000001 -0.000000 -0.000000 0.000000 0.000000 17 H 0.000329 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 18 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 19 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 20 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 21 H 0.000019 0.000001 -0.000000 0.000000 0.000000 0.000000 22 O -0.082380 0.005520 0.000447 0.000002 -0.000002 -0.000002 23 H 0.356412 -0.033769 -0.002327 -0.000036 0.004411 -0.000335 24 H 0.356412 -0.033769 -0.002327 -0.000036 -0.000335 0.004411 7 8 9 10 11 12 1 C -0.039761 -0.039761 0.348182 -0.096165 0.003761 -0.000622 2 C 0.383468 0.383468 -0.031270 0.003157 -0.000058 0.000003 3 C -0.037478 -0.037478 0.003883 -0.000031 0.000000 -0.000000 4 H -0.002661 -0.002661 -0.000084 0.000000 -0.000000 0.000000 5 H 0.004911 -0.004206 -0.000003 -0.000001 0.000000 0.000000 6 H -0.004206 0.004911 -0.000003 -0.000001 0.000000 0.000000 7 H 0.576546 -0.035173 -0.002411 0.000064 0.000001 -0.000000 8 H -0.035173 0.576546 -0.002411 0.000064 0.000001 -0.000000 9 C -0.002411 -0.002411 4.327181 0.241247 -0.011758 0.002119 10 O 0.000064 0.000064 0.241247 8.322239 0.216038 -0.050491 11 C 0.000001 0.000001 -0.011758 0.216038 4.535626 0.535581 12 C -0.000000 -0.000000 0.002119 -0.050491 0.535581 4.992754 13 C -0.000000 -0.000000 -0.000053 0.003087 -0.014153 0.534137 14 C 0.000000 0.000000 0.000012 0.000166 -0.038802 -0.037250 15 C -0.000000 -0.000000 0.000454 0.003020 -0.010144 -0.039334 16 C -0.000001 -0.000001 -0.002085 -0.051324 0.516937 -0.076229 17 H -0.000002 -0.000002 -0.000626 -0.006593 -0.031699 0.004683 18 H -0.000000 -0.000000 -0.000008 -0.000047 0.003203 0.000797 19 H -0.000000 -0.000000 0.000000 0.000002 0.000521 0.004737 20 H 0.000000 0.000000 0.000001 -0.000061 0.004224 -0.041231 21 H -0.000000 -0.000000 -0.000090 -0.000142 -0.038822 0.346154 22 O 0.003054 0.003054 0.555477 -0.067743 -0.003645 0.000278 23 H 0.005136 -0.004467 -0.024539 0.002492 -0.000076 0.000025 24 H -0.004467 0.005136 -0.024539 0.002492 -0.000076 0.000025 13 14 15 16 17 18 1 C 0.000003 0.000000 0.000009 0.000784 0.000329 -0.000000 2 C -0.000000 0.000000 -0.000000 0.000001 -0.000000 0.000000 3 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 4 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 5 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 6 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 7 H -0.000000 0.000000 -0.000000 -0.000001 -0.000002 -0.000000 8 H -0.000000 0.000000 -0.000000 -0.000001 -0.000002 -0.000000 9 C -0.000053 0.000012 0.000454 -0.002085 -0.000626 -0.000008 10 O 0.003087 0.000166 0.003020 -0.051324 -0.006593 -0.000047 11 C -0.014153 -0.038802 -0.010144 0.516937 -0.031699 0.003203 12 C 0.534137 -0.037250 -0.039334 -0.076229 0.004683 0.000797 13 C 4.850098 0.544623 -0.025718 -0.038390 0.000274 0.004660 14 C 0.544623 4.857077 0.547805 -0.034719 0.004138 -0.042256 15 C -0.025718 0.547805 4.894871 0.488551 -0.039097 0.359029 16 C -0.038390 -0.034719 0.488551 5.043952 0.348416 -0.038769 17 H 0.000274 0.004138 -0.039097 0.348416 0.517528 -0.005402 18 H 0.004660 -0.042256 0.359029 -0.038769 -0.005402 0.588470 19 H -0.043179 0.361104 -0.042655 0.004595 -0.000130 -0.005523 20 H 0.359885 -0.042485 0.004904 0.000410 0.000011 -0.000194 21 H -0.041472 0.004940 0.000076 0.007038 -0.000148 0.000015 22 O 0.000000 -0.000003 0.000703 -0.005834 0.021103 -0.000004 23 H 0.000000 -0.000000 -0.000000 -0.000017 -0.000012 0.000000 24 H 0.000000 -0.000000 -0.000000 -0.000017 -0.000012 0.000000 19 20 21 22 23 24 1 C 0.000000 -0.000000 0.000019 -0.082380 0.356412 0.356412 2 C -0.000000 0.000000 0.000001 0.005520 -0.033769 -0.033769 3 C -0.000000 -0.000000 -0.000000 0.000447 -0.002327 -0.002327 4 H -0.000000 0.000000 0.000000 0.000002 -0.000036 -0.000036 5 H 0.000000 -0.000000 0.000000 -0.000002 0.004411 -0.000335 6 H 0.000000 -0.000000 0.000000 -0.000002 -0.000335 0.004411 7 H -0.000000 0.000000 -0.000000 0.003054 0.005136 -0.004467 8 H -0.000000 0.000000 -0.000000 0.003054 -0.004467 0.005136 9 C 0.000000 0.000001 -0.000090 0.555477 -0.024539 -0.024539 10 O 0.000002 -0.000061 -0.000142 -0.067743 0.002492 0.002492 11 C 0.000521 0.004224 -0.038822 -0.003645 -0.000076 -0.000076 12 C 0.004737 -0.041231 0.346154 0.000278 0.000025 0.000025 13 C -0.043179 0.359885 -0.041472 0.000000 0.000000 0.000000 14 C 0.361104 -0.042485 0.004940 -0.000003 -0.000000 -0.000000 15 C -0.042655 0.004904 0.000076 0.000703 -0.000000 -0.000000 16 C 0.004595 0.000410 0.007038 -0.005834 -0.000017 -0.000017 17 H -0.000130 0.000011 -0.000148 0.021103 -0.000012 -0.000012 18 H -0.005523 -0.000194 0.000015 -0.000004 0.000000 0.000000 19 H 0.595509 -0.005472 -0.000154 0.000000 -0.000000 -0.000000 20 H -0.005472 0.592626 -0.006374 -0.000000 -0.000000 -0.000000 21 H -0.000154 -0.006374 0.588402 0.000013 0.000013 0.000013 22 O 0.000000 -0.000000 0.000013 8.027278 0.000962 0.000962 23 H -0.000000 -0.000000 0.000013 0.000962 0.553926 -0.030642 24 H -0.000000 -0.000000 0.000013 0.000962 -0.030642 0.553926 Mulliken charges: 1 1 C -0.357607 2 C -0.244684 3 C -0.447569 4 H 0.149888 5 H 0.143114 6 H 0.143114 7 H 0.152981 8 H 0.152981 9 C 0.621327 10 O -0.521470 11 C 0.333340 12 C -0.176133 13 C -0.133802 14 C -0.124350 15 C -0.142476 16 C -0.163294 17 H 0.187240 18 H 0.136029 19 H 0.130646 20 H 0.133757 21 H 0.140518 22 O -0.459239 23 H 0.172844 24 H 0.172844 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011919 2 C 0.061278 3 C -0.011452 9 C 0.621327 10 O -0.521470 11 C 0.333340 12 C -0.035615 13 C -0.000045 14 C 0.006296 15 C -0.006446 16 C 0.023946 22 O -0.459239 APT charges: 1 1 C -0.021935 2 C 0.133146 3 C 0.095207 4 H -0.039146 5 H -0.029328 6 H -0.029328 7 H -0.031793 8 H -0.031793 9 C 1.270758 10 O -1.092922 11 C 0.589247 12 C -0.126005 13 C 0.033598 14 C -0.069087 15 C 0.032052 16 C -0.161141 17 H 0.111858 18 H 0.014345 19 H 0.017229 20 H 0.014351 21 H 0.045703 22 O -0.695304 23 H -0.014856 24 H -0.014856 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.051646 2 C 0.069560 3 C -0.002595 9 C 1.270758 10 O -1.092922 11 C 0.589247 12 C -0.080302 13 C 0.047949 14 C -0.051858 15 C 0.046397 16 C -0.049284 22 O -0.695304 Electronic spatial extent (au): = 3156.4054 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0853 Y= 1.5737 Z= 0.0000 Tot= 1.5760 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.6095 YY= -69.0635 ZZ= -72.0034 XY= -3.4409 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.9493 YY= -1.5047 ZZ= -4.4446 XY= -3.4409 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.2948 YYY= -1.9400 ZZZ= 0.0000 XYY= 11.6748 XXY= 2.0397 XXZ= 0.0000 XZZ= -14.6548 YZZ= 1.3240 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3473.9294 YYYY= -505.5318 ZZZZ= -89.9836 XXXY= 241.7696 XXXZ= -0.0000 YYYX= 223.5803 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -676.2801 XXZZ= -656.3366 YYZZ= -105.4846 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 80.3731 N-N= 6.515449333565D+02 E-N=-2.556058824693D+03 KE= 5.336529049611D+02 Symmetry A' KE= 5.130018301229D+02 Symmetry A" KE= 2.065107483819D+01 Exact polarizability: 155.500 -5.716 110.613 0.000 0.000 55.856 Approx polarizability: 199.115 1.988 190.705 -0.000 0.000 84.298 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -16.2285 -0.0010 -0.0010 -0.0009 2.9112 3.4311 Low frequencies --- 7.1608 34.9860 50.8063 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 26.5622759 3.5389631 129.5115687 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 -- -16.1610 34.9824 50.8014 Red. masses -- 4.3736 2.8640 2.4880 Frc consts -- 0.0007 0.0021 0.0038 IR Inten -- 1.1196 0.1065 0.1728 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.09 0.00 -0.00 0.14 -0.00 0.00 -0.05 2 6 -0.00 0.00 0.07 -0.00 0.00 -0.18 0.00 -0.00 0.12 3 6 0.00 0.00 -0.06 0.00 0.00 -0.15 -0.00 -0.00 -0.17 4 1 -0.00 0.00 0.06 0.00 0.00 -0.39 -0.00 -0.00 -0.03 5 1 0.03 0.15 -0.17 -0.13 -0.18 -0.02 -0.01 0.26 -0.36 6 1 -0.03 -0.15 -0.17 0.13 0.18 -0.02 0.01 -0.26 -0.36 7 1 -0.03 -0.15 0.18 0.12 0.17 -0.32 0.02 -0.24 0.30 8 1 0.03 0.15 0.18 -0.12 -0.17 -0.32 -0.02 0.24 0.30 9 6 -0.00 -0.00 0.04 -0.00 -0.00 0.13 0.00 0.00 0.04 10 8 -0.00 -0.00 -0.16 -0.00 -0.00 0.08 0.00 0.00 0.19 11 6 -0.00 -0.00 -0.07 -0.00 -0.00 0.03 0.00 0.00 0.09 12 6 -0.00 0.00 0.12 -0.00 0.00 0.00 0.00 -0.00 0.06 13 6 -0.00 0.00 0.18 -0.00 0.00 -0.07 0.00 -0.00 -0.05 14 6 0.00 0.00 0.04 -0.00 0.00 -0.11 -0.00 -0.00 -0.12 15 6 0.00 0.00 -0.16 0.00 0.00 -0.07 -0.00 -0.00 -0.08 16 6 0.00 -0.00 -0.22 0.00 -0.00 -0.00 -0.00 0.00 0.03 17 1 0.00 -0.00 -0.37 0.00 -0.00 0.02 -0.00 0.00 0.06 18 1 0.00 0.00 -0.28 0.00 0.00 -0.10 -0.00 -0.00 -0.13 19 1 0.00 0.00 0.08 0.00 0.00 -0.16 -0.00 -0.00 -0.21 20 1 -0.00 0.00 0.33 -0.00 0.00 -0.09 0.00 -0.00 -0.08 21 1 -0.00 0.00 0.23 -0.00 0.00 0.03 0.00 0.00 0.11 22 8 0.00 -0.00 0.30 0.00 -0.00 0.18 -0.00 0.00 -0.05 23 1 0.02 0.15 -0.21 -0.12 -0.17 0.29 0.04 0.15 -0.17 24 1 -0.02 -0.15 -0.21 0.12 0.17 0.29 -0.04 -0.15 -0.17 4 5 6 A' A" A' Frequencies -- 94.2807 108.7030 223.7162 Red. masses -- 4.0502 2.8635 4.3687 Frc consts -- 0.0212 0.0199 0.1288 IR Inten -- 0.3882 2.3522 4.5712 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 0.00 -0.00 0.00 0.26 -0.01 -0.19 -0.00 2 6 -0.07 0.08 0.00 -0.00 -0.00 0.15 -0.02 -0.14 0.00 3 6 0.10 0.28 -0.00 -0.00 -0.00 -0.15 0.18 0.10 -0.00 4 1 0.00 0.45 -0.00 -0.00 -0.00 -0.20 0.05 0.35 -0.00 5 1 0.21 0.27 -0.00 -0.12 0.14 -0.26 0.35 0.10 -0.00 6 1 0.21 0.27 0.00 0.12 -0.14 -0.26 0.35 0.10 0.00 7 1 -0.17 0.09 -0.00 0.13 -0.10 0.22 -0.11 -0.12 -0.01 8 1 -0.17 0.09 0.00 -0.13 0.10 0.22 -0.11 -0.12 0.01 9 6 -0.04 -0.16 -0.00 0.00 0.00 0.01 0.06 -0.06 -0.00 10 8 -0.04 -0.15 0.00 0.00 0.00 -0.10 -0.04 0.11 -0.00 11 6 -0.01 -0.07 0.00 0.00 0.00 -0.09 -0.04 0.14 0.00 12 6 -0.09 0.01 0.00 0.00 -0.00 -0.07 0.02 0.08 0.00 13 6 -0.06 0.11 -0.00 0.00 -0.00 0.02 -0.01 -0.04 -0.00 14 6 0.04 0.14 -0.00 0.00 -0.00 0.09 -0.11 -0.07 -0.00 15 6 0.11 0.06 -0.00 -0.00 -0.00 0.04 -0.18 0.01 0.00 16 6 0.08 -0.05 0.00 -0.00 0.00 -0.06 -0.13 0.12 0.00 17 1 0.13 -0.10 0.00 -0.00 0.00 -0.10 -0.18 0.18 0.00 18 1 0.20 0.08 -0.00 -0.00 -0.00 0.07 -0.27 -0.01 0.00 19 1 0.06 0.21 -0.00 -0.00 -0.00 0.17 -0.14 -0.14 -0.00 20 1 -0.12 0.17 -0.00 0.00 -0.00 0.06 0.05 -0.11 -0.00 21 1 -0.17 -0.02 0.00 0.00 0.00 -0.10 0.10 0.10 0.00 22 8 -0.04 -0.16 -0.00 0.00 0.00 -0.09 0.22 -0.07 -0.00 23 1 0.08 -0.10 -0.00 0.03 -0.18 0.40 -0.04 -0.18 -0.01 24 1 0.08 -0.10 0.00 -0.03 0.18 0.40 -0.04 -0.18 0.01 7 8 9 A" A" A' Frequencies -- 246.3720 255.2200 287.1037 Red. masses -- 1.0948 4.6887 4.4372 Frc consts -- 0.0392 0.1799 0.2155 IR Inten -- 0.0747 0.2313 3.5307 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.04 -0.00 -0.00 -0.04 0.17 0.10 0.00 2 6 -0.00 -0.00 -0.07 -0.00 -0.00 -0.06 0.28 -0.00 -0.00 3 6 -0.00 0.00 0.01 0.00 0.00 0.01 0.25 -0.10 -0.00 4 1 -0.00 0.00 0.58 -0.00 0.00 0.23 0.27 -0.13 0.00 5 1 0.34 0.32 -0.23 0.14 0.09 -0.06 0.23 -0.09 -0.00 6 1 -0.34 -0.32 -0.23 -0.14 -0.09 -0.06 0.23 -0.09 0.00 7 1 0.00 0.07 -0.12 -0.02 0.03 -0.08 0.35 -0.01 0.00 8 1 -0.00 -0.07 -0.12 0.02 -0.03 -0.08 0.35 -0.01 -0.00 9 6 -0.00 -0.00 -0.00 0.00 -0.00 0.11 0.03 0.02 0.00 10 8 -0.00 0.00 -0.02 -0.00 0.00 0.30 -0.00 -0.04 0.00 11 6 0.00 0.00 0.01 0.00 0.00 -0.12 -0.08 -0.07 -0.00 12 6 0.00 0.00 0.02 0.00 0.00 -0.25 -0.16 -0.00 -0.00 13 6 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.16 0.07 -0.00 14 6 0.00 -0.00 -0.02 -0.00 -0.00 0.24 -0.14 0.07 0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.09 0.01 0.00 16 6 0.00 0.00 0.02 -0.00 0.00 -0.24 -0.10 -0.06 -0.00 17 1 0.00 0.00 0.02 -0.00 0.00 -0.31 -0.09 -0.07 -0.00 18 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.01 0.03 -0.00 19 1 0.00 -0.00 -0.04 -0.00 -0.00 0.56 -0.13 0.11 0.00 20 1 0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.18 0.08 -0.00 21 1 0.00 0.00 0.03 0.00 0.00 -0.33 -0.26 -0.03 -0.00 22 8 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.07 0.02 -0.00 23 1 -0.04 -0.11 0.12 -0.06 0.10 -0.10 0.18 0.09 0.01 24 1 0.04 0.11 0.12 0.06 -0.10 -0.10 0.18 0.09 -0.01 10 11 12 A' A' A" Frequencies -- 354.9464 376.8173 421.8803 Red. masses -- 7.0681 3.4516 3.1182 Frc consts -- 0.5247 0.2888 0.3270 IR Inten -- 7.2606 0.6176 0.0288 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.00 0.15 0.02 0.00 0.00 0.00 0.00 2 6 -0.08 0.06 0.00 0.05 0.22 0.00 0.00 0.00 0.00 3 6 -0.13 0.05 -0.00 -0.18 -0.02 -0.00 -0.00 -0.00 -0.00 4 1 -0.09 -0.02 -0.00 0.00 -0.35 0.00 0.00 -0.00 -0.00 5 1 -0.17 0.04 0.00 -0.41 -0.02 0.01 -0.00 0.00 -0.00 6 1 -0.17 0.04 -0.00 -0.41 -0.02 -0.01 0.00 -0.00 -0.00 7 1 -0.10 0.06 -0.00 0.06 0.20 0.01 -0.00 -0.00 0.00 8 1 -0.10 0.06 0.00 0.06 0.20 -0.01 0.00 0.00 0.00 9 6 0.10 0.11 -0.00 0.05 -0.15 -0.00 0.00 -0.00 -0.01 10 8 0.04 0.11 0.00 0.00 -0.07 0.00 0.00 -0.00 0.00 11 6 -0.09 -0.21 -0.00 0.02 0.07 0.00 0.00 -0.00 -0.01 12 6 -0.18 -0.16 -0.00 0.01 0.08 0.00 -0.00 0.00 -0.22 13 6 -0.16 0.03 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.22 14 6 -0.04 0.07 -0.00 -0.07 -0.01 0.00 -0.00 0.00 -0.01 15 6 0.06 -0.04 0.00 -0.09 0.01 0.00 -0.00 -0.00 -0.21 16 6 -0.01 -0.22 -0.00 -0.05 0.07 -0.00 -0.00 0.00 0.22 17 1 0.11 -0.33 0.00 -0.10 0.12 -0.00 -0.00 0.00 0.46 18 1 0.19 -0.01 0.00 -0.13 0.00 0.00 -0.00 -0.00 -0.44 19 1 -0.01 0.17 0.00 -0.08 -0.05 0.00 -0.00 0.00 -0.01 20 1 -0.26 0.12 0.00 0.04 -0.04 -0.00 -0.00 0.00 0.48 21 1 -0.34 -0.20 0.00 0.04 0.08 -0.00 -0.00 0.00 -0.42 22 8 0.45 0.09 -0.00 0.10 -0.16 -0.00 0.00 -0.00 0.00 23 1 -0.04 0.03 -0.00 0.31 -0.00 0.00 0.01 -0.02 0.01 24 1 -0.04 0.03 0.00 0.31 -0.00 -0.00 -0.01 0.02 0.01 13 14 15 A" A" A' Frequencies -- 515.5623 568.9003 581.3799 Red. masses -- 3.0194 2.4866 7.5172 Frc consts -- 0.4729 0.4742 1.4970 IR Inten -- 5.0790 0.4376 2.1289 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 0.00 -0.00 0.07 0.01 -0.08 -0.00 2 6 -0.00 -0.00 0.01 -0.00 -0.00 -0.02 -0.13 -0.10 0.00 3 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.09 0.04 0.00 4 1 -0.00 -0.00 -0.02 -0.00 0.00 0.04 -0.15 0.14 -0.00 5 1 -0.02 -0.00 0.00 0.04 0.01 -0.01 -0.03 0.04 -0.00 6 1 0.02 0.00 0.00 -0.04 -0.01 -0.01 -0.03 0.04 0.00 7 1 -0.02 -0.03 0.04 0.08 0.12 -0.12 -0.20 -0.08 -0.00 8 1 0.02 0.03 0.04 -0.08 -0.12 -0.12 -0.20 -0.08 0.00 9 6 -0.00 0.00 -0.11 0.00 0.00 0.29 0.19 0.07 -0.00 10 8 -0.00 0.00 -0.06 0.00 -0.00 -0.12 0.32 -0.15 0.00 11 6 -0.00 -0.00 0.31 0.00 -0.00 0.07 0.28 -0.09 -0.00 12 6 0.00 -0.00 -0.00 0.00 0.00 0.01 0.07 0.16 0.00 13 6 0.00 -0.00 -0.13 0.00 0.00 -0.02 0.03 0.20 -0.00 14 6 0.00 -0.00 0.19 -0.00 0.00 0.04 -0.30 0.10 -0.00 15 6 0.00 -0.00 -0.14 -0.00 -0.00 -0.03 -0.14 -0.09 0.00 16 6 0.00 -0.00 0.01 -0.00 -0.00 0.03 -0.10 -0.15 -0.00 17 1 0.00 -0.00 -0.30 -0.00 0.00 -0.10 -0.30 0.06 0.00 18 1 0.00 -0.00 -0.48 0.00 0.00 -0.16 0.09 -0.03 0.00 19 1 0.00 0.00 0.23 -0.00 -0.00 0.01 -0.32 0.04 0.00 20 1 0.00 0.00 -0.47 0.00 -0.00 -0.12 0.19 0.03 0.00 21 1 0.00 -0.00 -0.36 -0.00 0.00 -0.11 -0.21 0.08 0.00 22 8 -0.00 0.00 0.03 -0.00 0.00 -0.11 -0.09 0.09 0.00 23 1 0.06 -0.17 0.11 -0.15 0.51 -0.30 -0.11 -0.05 -0.01 24 1 -0.06 0.17 0.11 0.15 -0.51 -0.30 -0.11 -0.05 0.01 16 17 18 A' A" A' Frequencies -- 627.0396 701.6707 735.1538 Red. masses -- 6.3730 2.5112 5.5837 Frc consts -- 1.4763 0.7284 1.7780 IR Inten -- 0.9590 11.7435 6.7703 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.00 0.00 -0.00 -0.00 0.22 -0.32 0.00 2 6 0.01 0.01 -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 -0.07 0.05 0.00 4 1 0.02 -0.03 0.00 0.00 -0.00 0.00 0.05 -0.17 -0.00 5 1 -0.03 -0.00 0.00 0.00 -0.00 0.00 -0.23 0.04 0.01 6 1 -0.03 -0.00 -0.00 -0.00 0.00 0.00 -0.23 0.04 -0.01 7 1 -0.00 0.01 0.00 -0.00 -0.01 0.01 -0.17 0.01 0.01 8 1 -0.00 0.01 -0.00 0.00 0.01 0.01 -0.17 0.01 -0.01 9 6 -0.01 -0.03 0.00 0.00 0.00 -0.00 0.16 0.00 -0.00 10 8 -0.01 0.04 0.00 0.00 0.00 -0.00 0.08 0.29 0.00 11 6 -0.08 -0.12 -0.00 -0.00 -0.00 0.16 -0.04 0.01 -0.00 12 6 0.16 -0.29 -0.00 -0.00 -0.00 -0.12 -0.08 -0.07 0.00 13 6 0.30 0.13 0.00 -0.00 0.00 0.18 -0.11 -0.06 -0.00 14 6 0.08 0.12 -0.00 -0.00 0.00 -0.13 0.05 -0.01 0.00 15 6 -0.17 0.33 0.00 0.00 -0.00 0.17 0.05 0.00 -0.00 16 6 -0.28 -0.11 0.00 0.00 -0.00 -0.12 0.02 0.00 0.00 17 1 -0.12 -0.27 -0.00 0.00 -0.00 -0.50 0.07 -0.06 -0.00 18 1 -0.05 0.35 -0.00 0.00 -0.00 -0.03 0.02 -0.01 -0.00 19 1 -0.04 -0.28 -0.00 -0.00 0.00 -0.54 0.08 0.10 -0.00 20 1 0.16 0.28 -0.00 -0.00 0.00 -0.06 -0.19 0.02 -0.00 21 1 0.03 -0.32 -0.00 -0.00 -0.00 -0.56 -0.06 -0.07 0.00 22 8 -0.02 -0.03 -0.00 -0.00 0.00 -0.00 -0.22 0.04 0.00 23 1 0.05 -0.03 -0.00 -0.00 -0.01 0.00 0.30 -0.29 -0.03 24 1 0.05 -0.03 0.00 0.00 0.01 0.00 0.30 -0.29 0.03 19 20 21 A" A" A' Frequencies -- 754.9934 773.8470 807.9694 Red. masses -- 1.1889 1.5104 6.6940 Frc consts -- 0.3993 0.5329 2.5747 IR Inten -- 6.2755 54.5594 6.1468 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.04 0.00 -0.00 0.00 -0.07 -0.01 -0.00 2 6 -0.00 -0.00 0.08 -0.00 -0.00 -0.00 0.05 0.09 0.00 3 6 0.00 -0.00 0.02 -0.00 0.00 -0.00 0.07 -0.03 0.00 4 1 -0.00 0.00 -0.12 -0.00 0.00 0.00 0.15 -0.17 -0.00 5 1 -0.19 0.21 -0.13 0.01 -0.01 0.00 -0.02 -0.03 0.01 6 1 0.19 -0.21 -0.13 -0.01 0.01 0.00 -0.02 -0.03 -0.01 7 1 0.04 0.46 -0.28 0.00 -0.01 0.01 0.06 0.08 0.00 8 1 -0.04 -0.46 -0.28 -0.00 0.01 0.01 0.06 0.08 -0.00 9 6 -0.00 0.00 -0.09 0.00 -0.00 0.01 -0.15 -0.08 0.00 10 8 -0.00 -0.00 0.02 0.00 0.00 -0.03 -0.18 0.30 -0.00 11 6 0.00 0.00 0.01 -0.00 0.00 0.16 0.06 -0.02 0.00 12 6 0.00 0.00 -0.00 -0.00 -0.00 -0.07 0.12 0.11 -0.00 13 6 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.18 0.19 -0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 -0.10 -0.18 0.07 -0.00 15 6 -0.00 -0.00 0.00 0.00 0.00 -0.03 0.08 -0.28 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.06 0.02 -0.25 0.00 17 1 -0.00 -0.00 0.01 0.00 0.00 0.14 -0.04 -0.20 0.00 18 1 0.00 0.00 0.02 -0.00 0.00 0.51 0.43 -0.20 0.00 19 1 -0.00 -0.00 0.02 0.00 0.00 0.62 -0.16 0.09 0.00 20 1 0.00 -0.00 0.01 -0.00 0.00 0.52 0.38 -0.01 0.00 21 1 0.00 0.00 -0.00 -0.00 -0.00 0.16 -0.01 0.08 0.00 22 8 0.00 0.00 0.02 -0.00 -0.00 -0.01 -0.02 -0.12 -0.00 23 1 0.21 0.18 -0.13 -0.01 0.00 0.00 0.03 -0.04 0.00 24 1 -0.21 -0.18 -0.13 0.01 -0.00 0.00 0.03 -0.04 -0.00 22 23 24 A" A" A' Frequencies -- 849.9872 893.5450 912.8406 Red. masses -- 1.2477 1.3489 2.3302 Frc consts -- 0.5311 0.6345 1.1440 IR Inten -- 0.0077 0.8337 2.1252 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 0.11 0.05 0.19 0.00 2 6 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.03 -0.11 -0.00 3 6 -0.00 0.00 0.00 0.00 0.00 -0.06 -0.13 -0.02 -0.00 4 1 -0.00 0.00 -0.01 0.00 -0.00 0.21 -0.45 0.57 0.00 5 1 -0.01 0.01 -0.00 0.29 -0.28 0.14 0.29 0.02 -0.04 6 1 0.01 -0.01 -0.00 -0.29 0.28 0.14 0.29 0.02 0.04 7 1 -0.01 0.01 -0.00 0.35 -0.11 0.03 0.20 -0.12 -0.00 8 1 0.01 -0.01 -0.00 -0.35 0.11 0.03 0.20 -0.12 0.00 9 6 -0.00 0.00 -0.00 -0.00 0.00 -0.11 0.05 -0.08 -0.00 10 8 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.05 0.12 -0.00 11 6 -0.00 0.00 0.01 -0.00 0.00 0.00 0.01 0.01 0.00 12 6 -0.00 -0.00 -0.09 0.00 0.00 -0.00 -0.01 -0.03 -0.00 13 6 -0.00 -0.00 -0.06 0.00 0.00 -0.00 -0.03 -0.01 0.00 14 6 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.01 0.00 15 6 -0.00 0.00 0.07 -0.00 -0.00 0.00 0.00 0.00 -0.00 16 6 0.00 0.00 0.06 0.00 -0.00 0.00 -0.00 -0.01 -0.00 17 1 0.00 0.00 -0.48 -0.00 -0.00 -0.01 0.02 -0.03 0.00 18 1 -0.00 0.00 -0.48 0.00 -0.00 -0.01 0.01 0.00 -0.00 19 1 0.00 0.00 -0.06 -0.00 -0.00 0.01 0.01 0.04 -0.00 20 1 -0.00 -0.00 0.44 0.00 -0.00 0.01 -0.06 0.01 -0.00 21 1 -0.00 -0.00 0.57 0.00 0.00 0.01 -0.02 -0.03 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 -0.12 0.00 23 1 0.00 -0.01 0.00 0.21 0.29 -0.14 0.11 0.16 0.02 24 1 -0.00 0.01 0.00 -0.21 -0.29 -0.14 0.11 0.16 -0.02 25 26 27 A" A' A" Frequencies -- 924.3882 957.5432 970.2181 Red. masses -- 1.4029 3.5747 1.3199 Frc consts -- 0.7063 1.9311 0.7320 IR Inten -- 7.0802 13.0541 0.1003 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.21 -0.08 -0.00 0.00 -0.00 0.00 2 6 -0.00 -0.00 -0.00 0.05 -0.12 0.00 0.00 0.00 0.00 3 6 -0.00 -0.00 0.00 -0.16 0.05 0.00 0.00 -0.00 -0.00 4 1 -0.00 0.00 -0.00 -0.36 0.40 -0.00 0.00 -0.00 0.00 5 1 -0.00 0.00 -0.00 0.07 0.08 -0.03 0.00 -0.00 0.00 6 1 0.00 -0.00 -0.00 0.07 0.08 0.03 -0.00 0.00 0.00 7 1 -0.01 0.00 -0.00 0.16 -0.14 0.01 0.00 0.00 -0.00 8 1 0.01 -0.00 -0.00 0.16 -0.14 -0.01 -0.00 -0.00 -0.00 9 6 0.00 -0.00 -0.00 -0.06 0.10 0.00 0.00 0.00 0.00 10 8 -0.00 0.00 0.02 -0.18 -0.12 -0.00 -0.00 -0.00 -0.00 11 6 -0.00 0.00 -0.08 -0.08 0.01 0.00 -0.00 0.00 0.01 12 6 -0.00 -0.00 0.10 0.02 0.06 -0.00 -0.00 0.00 0.08 13 6 0.00 0.00 -0.02 0.10 0.06 -0.00 0.00 0.00 -0.11 14 6 -0.00 0.00 -0.10 -0.00 -0.01 0.00 0.00 -0.00 0.03 15 6 0.00 -0.00 0.02 0.02 -0.07 -0.00 0.00 -0.00 0.07 16 6 0.00 -0.00 0.10 -0.00 -0.03 -0.00 -0.00 -0.00 -0.08 17 1 0.00 -0.00 -0.55 -0.01 -0.02 0.00 0.00 -0.00 0.43 18 1 0.00 -0.00 -0.14 0.06 -0.07 0.00 0.00 -0.00 -0.35 19 1 0.00 0.00 0.59 -0.02 -0.06 -0.00 -0.00 -0.00 -0.20 20 1 0.00 0.00 0.09 0.17 -0.00 0.00 0.00 0.00 0.64 21 1 -0.00 -0.00 -0.54 0.06 0.07 0.00 -0.00 0.00 -0.46 22 8 -0.00 -0.00 0.00 0.04 0.15 -0.00 0.00 0.00 -0.00 23 1 -0.00 -0.00 0.00 0.40 -0.10 -0.01 0.00 -0.00 0.00 24 1 0.00 0.00 0.00 0.40 -0.10 0.01 -0.00 0.00 0.00 28 29 30 A" A' A' Frequencies -- 995.0105 1019.0768 1056.3377 Red. masses -- 1.2414 6.1734 2.1297 Frc consts -- 0.7241 3.7774 1.4001 IR Inten -- 0.9178 2.3835 2.4129 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.01 -0.02 -0.00 2 6 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.04 -0.01 0.00 3 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.02 0.00 4 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.01 0.00 5 1 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.03 0.02 -0.00 6 1 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.03 0.02 0.00 7 1 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.06 -0.02 0.00 8 1 0.00 0.00 0.00 0.00 0.01 0.00 0.06 -0.02 -0.00 9 6 0.00 -0.00 -0.00 0.02 -0.00 0.00 -0.03 0.00 0.00 10 8 0.00 0.00 0.01 -0.00 0.01 0.00 -0.01 0.00 0.00 11 6 0.00 0.00 -0.01 0.04 -0.01 0.00 0.01 -0.00 0.00 12 6 -0.00 0.00 0.02 -0.07 0.39 -0.00 0.07 0.04 -0.00 13 6 -0.00 -0.00 -0.05 -0.06 -0.06 0.00 -0.07 -0.16 0.00 14 6 0.00 -0.00 0.07 0.35 -0.10 -0.00 -0.15 0.05 -0.00 15 6 -0.00 0.00 -0.09 -0.01 0.08 0.00 0.02 0.17 0.00 16 6 -0.00 -0.00 0.06 -0.28 -0.30 -0.00 0.05 -0.07 -0.00 17 1 0.00 -0.00 -0.44 -0.24 -0.36 0.00 0.30 -0.33 0.00 18 1 -0.00 0.00 0.60 0.05 0.08 -0.00 0.37 0.27 -0.00 19 1 0.00 0.00 -0.49 0.36 -0.09 0.00 -0.16 0.04 0.00 20 1 -0.00 -0.00 0.38 -0.02 -0.08 -0.00 0.19 -0.44 -0.00 21 1 -0.00 -0.00 -0.18 0.03 0.43 0.00 0.45 0.14 -0.00 22 8 -0.00 -0.00 0.00 -0.00 -0.02 -0.00 0.00 0.01 -0.00 23 1 -0.00 -0.00 0.00 -0.03 0.01 0.00 -0.00 -0.02 0.00 24 1 0.00 0.00 0.00 -0.03 0.01 -0.00 -0.00 -0.02 -0.00 31 32 33 A' A' A' Frequencies -- 1058.5705 1112.1102 1131.8171 Red. masses -- 2.4063 1.4970 2.2821 Frc consts -- 1.5887 1.0909 1.7224 IR Inten -- 6.1824 8.2486 16.7838 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 -0.00 0.01 0.01 0.00 -0.13 -0.16 0.00 2 6 0.24 -0.11 0.00 -0.01 -0.01 -0.00 0.09 0.17 -0.00 3 6 -0.10 0.18 -0.00 0.00 0.00 0.00 -0.07 -0.09 0.00 4 1 0.03 -0.06 0.00 0.01 -0.02 -0.00 -0.29 0.35 -0.00 5 1 -0.34 0.18 0.01 -0.01 -0.00 0.00 0.32 -0.02 -0.06 6 1 -0.34 0.18 -0.01 -0.01 -0.00 -0.00 0.32 -0.02 0.06 7 1 0.33 -0.12 -0.00 -0.02 -0.00 -0.00 0.39 0.12 0.02 8 1 0.33 -0.12 0.00 -0.02 -0.00 0.00 0.39 0.12 -0.02 9 6 0.03 -0.01 -0.00 0.01 0.01 -0.00 -0.10 0.01 -0.00 10 8 0.00 0.01 -0.00 -0.01 -0.03 0.00 0.05 0.01 0.00 11 6 0.01 -0.00 0.00 0.00 0.04 -0.00 0.09 -0.03 -0.00 12 6 -0.01 -0.01 0.00 0.08 -0.07 0.00 0.01 -0.01 0.00 13 6 0.00 0.02 -0.00 -0.06 -0.03 -0.00 -0.04 -0.01 -0.00 14 6 0.02 -0.00 -0.00 0.02 0.08 0.00 0.02 0.00 0.00 15 6 -0.00 -0.02 -0.00 0.04 -0.07 -0.00 -0.01 0.02 0.00 16 6 -0.01 0.01 0.00 -0.11 -0.01 0.00 -0.01 0.01 0.00 17 1 -0.05 0.05 0.00 -0.39 0.28 -0.00 -0.12 0.14 -0.00 18 1 -0.05 -0.03 0.00 0.26 -0.02 -0.00 -0.06 0.01 -0.00 19 1 0.02 0.00 0.00 0.14 0.52 -0.00 0.03 0.04 -0.00 20 1 -0.04 0.06 0.00 -0.23 0.13 0.00 -0.10 0.04 -0.00 21 1 -0.06 -0.03 0.00 0.54 0.05 -0.00 -0.09 -0.04 -0.00 22 8 -0.01 -0.03 0.00 0.01 0.00 -0.00 0.01 0.03 0.00 23 1 -0.39 -0.00 0.02 -0.00 0.01 -0.00 0.06 -0.18 -0.01 24 1 -0.39 -0.00 -0.02 -0.00 0.01 0.00 0.06 -0.18 0.01 34 35 36 A" A' A' Frequencies -- 1133.6250 1179.8632 1191.0134 Red. masses -- 1.5835 2.7841 1.1163 Frc consts -- 1.1989 2.2835 0.9330 IR Inten -- 1.5609 233.6836 14.0163 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 -0.03 -0.04 -0.00 0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.11 0.02 0.13 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.07 -0.03 -0.08 -0.00 -0.00 -0.01 -0.00 4 1 0.00 -0.00 -0.15 -0.17 0.20 0.00 -0.01 0.01 0.00 5 1 -0.18 0.20 -0.07 0.22 -0.02 -0.04 0.02 -0.00 -0.00 6 1 0.18 -0.20 -0.07 0.22 -0.02 0.04 0.02 -0.00 0.00 7 1 -0.25 -0.22 0.08 0.02 0.12 0.01 -0.01 0.01 0.00 8 1 0.25 0.22 0.08 0.02 0.12 -0.01 -0.01 0.01 -0.00 9 6 0.00 -0.00 -0.13 0.30 -0.00 0.00 0.03 0.00 0.00 10 8 -0.00 -0.00 0.01 -0.07 -0.05 -0.00 -0.02 -0.00 -0.00 11 6 -0.00 0.00 0.00 -0.16 0.05 0.00 -0.00 0.00 0.00 12 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.02 -0.01 -0.00 13 6 0.00 -0.00 -0.00 0.05 0.04 0.00 0.04 -0.05 0.00 14 6 -0.00 0.00 0.00 -0.02 -0.00 -0.00 0.02 0.06 -0.00 15 6 -0.00 -0.00 0.00 0.03 -0.05 0.00 -0.02 -0.01 0.00 16 6 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.00 17 1 0.00 -0.00 0.01 0.20 -0.23 0.00 0.02 -0.03 0.00 18 1 -0.00 -0.00 -0.00 0.08 -0.04 0.00 -0.30 -0.07 0.00 19 1 0.00 0.00 0.00 -0.05 -0.11 0.00 0.18 0.62 0.00 20 1 0.00 -0.00 0.00 0.05 0.04 0.00 0.42 -0.44 -0.00 21 1 -0.00 -0.00 0.00 0.32 0.11 0.00 -0.31 -0.09 0.00 22 8 -0.00 -0.00 0.02 -0.04 0.00 0.00 -0.00 0.00 -0.00 23 1 -0.39 0.33 -0.08 -0.45 0.05 -0.01 -0.04 0.01 -0.00 24 1 0.39 -0.33 -0.08 -0.45 0.05 0.01 -0.04 0.01 0.00 37 38 39 A' A' A" Frequencies -- 1197.8738 1242.1068 1265.4478 Red. masses -- 1.3286 3.3095 1.3319 Frc consts -- 1.1232 3.0083 1.2567 IR Inten -- 147.7126 447.4045 0.0546 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.05 0.01 0.00 0.00 -0.00 0.01 2 6 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.13 3 6 0.00 -0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.11 4 1 -0.01 0.02 0.00 -0.02 0.02 -0.00 -0.00 0.00 -0.19 5 1 0.02 -0.00 -0.00 0.01 0.00 -0.01 -0.18 0.25 -0.08 6 1 0.02 -0.00 0.00 0.01 0.00 0.01 0.18 -0.25 -0.08 7 1 -0.03 0.01 0.00 -0.10 0.01 0.00 0.23 -0.26 0.06 8 1 -0.03 0.01 -0.00 -0.10 0.01 -0.00 -0.23 0.26 0.06 9 6 0.07 0.01 -0.00 0.11 0.02 0.00 0.00 0.00 0.05 10 8 -0.08 0.00 0.00 -0.23 0.02 -0.00 -0.00 -0.00 -0.01 11 6 0.07 -0.02 0.00 0.28 -0.07 0.00 -0.00 0.00 -0.00 12 6 -0.04 -0.02 -0.00 0.04 -0.02 -0.00 -0.00 0.00 0.00 13 6 0.01 -0.05 0.00 -0.06 -0.04 -0.00 0.00 -0.00 0.00 14 6 -0.00 -0.01 -0.00 0.00 0.03 -0.00 0.00 0.00 -0.00 15 6 0.05 0.04 0.00 -0.10 0.07 -0.00 -0.00 -0.00 -0.00 16 6 -0.02 0.02 -0.00 0.11 -0.07 -0.00 0.00 -0.00 0.00 17 1 -0.40 0.42 0.00 0.06 -0.01 0.00 -0.00 0.00 -0.00 18 1 0.55 0.16 -0.00 -0.68 -0.06 0.00 0.00 0.00 0.00 19 1 -0.07 -0.23 0.00 -0.00 0.04 0.00 -0.00 -0.00 -0.00 20 1 0.15 -0.19 0.00 -0.41 0.31 0.00 0.00 -0.00 -0.00 21 1 -0.41 -0.12 0.00 0.14 -0.01 0.00 0.00 0.00 -0.00 22 8 -0.01 -0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 23 1 -0.07 0.02 -0.00 -0.11 0.04 -0.00 0.49 -0.04 -0.02 24 1 -0.07 0.02 0.00 -0.11 0.04 0.00 -0.49 0.04 -0.02 40 41 42 A" A' A' Frequencies -- 1338.8657 1341.0686 1345.6866 Red. masses -- 1.0845 1.6707 2.0692 Frc consts -- 1.1454 1.7704 2.2077 IR Inten -- 0.0531 65.3099 3.2207 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.06 -0.13 0.01 0.00 0.01 -0.00 0.00 2 6 -0.00 -0.00 0.03 -0.12 -0.01 -0.00 0.01 0.00 -0.00 3 6 0.00 0.00 0.05 0.04 0.05 -0.00 -0.00 -0.01 -0.00 4 1 0.00 -0.00 -0.05 0.17 -0.19 0.00 -0.02 0.02 0.00 5 1 -0.09 0.10 -0.02 -0.07 -0.05 0.07 0.01 0.01 -0.01 6 1 0.09 -0.10 -0.02 -0.07 -0.05 -0.07 0.01 0.01 0.01 7 1 0.58 0.00 -0.01 0.49 -0.09 0.01 -0.05 0.01 -0.00 8 1 -0.58 -0.00 -0.01 0.49 -0.09 -0.01 -0.05 0.01 0.00 9 6 -0.00 -0.00 -0.02 0.12 0.01 0.00 -0.02 -0.01 0.00 10 8 0.00 -0.00 0.00 -0.03 -0.01 -0.00 0.01 -0.03 -0.00 11 6 0.00 0.00 0.00 -0.00 0.03 0.00 0.05 0.22 0.00 12 6 -0.00 -0.00 -0.00 -0.04 -0.01 -0.00 -0.03 -0.03 -0.00 13 6 0.00 -0.00 -0.00 0.03 -0.02 0.00 0.07 -0.11 0.00 14 6 0.00 0.00 0.00 0.01 0.03 -0.00 0.02 0.05 -0.00 15 6 -0.00 -0.00 0.00 -0.02 -0.01 0.00 -0.12 -0.05 0.00 16 6 0.00 -0.00 -0.00 0.02 -0.03 -0.00 0.01 -0.05 -0.00 17 1 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.29 -0.36 0.00 18 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.47 0.08 0.00 19 1 0.00 0.00 0.00 -0.02 -0.06 -0.00 0.04 0.12 -0.00 20 1 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.34 0.31 -0.00 21 1 -0.00 -0.00 -0.00 0.07 0.02 0.00 -0.44 -0.15 0.00 22 8 0.00 0.00 0.00 -0.02 0.01 -0.00 0.01 0.02 -0.00 23 1 -0.37 -0.04 0.02 0.41 -0.03 -0.03 -0.04 -0.00 0.01 24 1 0.37 0.04 0.02 0.41 -0.03 0.03 -0.04 -0.00 -0.01 43 44 45 A' A' A' Frequencies -- 1366.4463 1423.6067 1444.2550 Red. masses -- 2.4507 1.7030 1.2513 Frc consts -- 2.6960 2.0336 1.5378 IR Inten -- 49.6337 50.9392 1.3994 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.00 0.17 -0.04 -0.00 0.01 -0.00 -0.00 2 6 -0.04 -0.00 -0.00 -0.15 0.04 0.00 -0.03 0.01 0.00 3 6 0.01 0.01 0.00 0.02 0.03 0.00 0.12 -0.08 -0.00 4 1 0.04 -0.05 0.00 0.10 -0.12 -0.00 -0.23 0.51 0.00 5 1 -0.02 -0.02 0.02 0.02 -0.10 0.09 -0.49 0.21 -0.18 6 1 -0.02 -0.02 -0.02 0.02 -0.10 -0.09 -0.49 0.21 0.18 7 1 0.13 -0.03 0.01 0.46 -0.09 0.05 0.09 -0.00 0.01 8 1 0.13 -0.03 -0.01 0.46 -0.09 -0.05 0.09 -0.00 -0.01 9 6 0.05 -0.00 -0.00 -0.08 0.01 0.00 -0.00 0.00 -0.00 10 8 -0.05 -0.01 0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 11 6 0.02 -0.06 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 12 6 0.19 0.03 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 6 -0.08 0.05 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 14 6 -0.06 -0.17 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 15 6 0.09 0.02 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 16 6 -0.13 0.12 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 17 1 0.37 -0.40 0.00 -0.03 0.03 0.00 0.00 -0.00 0.00 18 1 0.19 0.04 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 19 1 0.10 0.39 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 20 1 -0.21 0.18 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 21 1 -0.47 -0.15 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 22 8 -0.01 0.01 0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 23 1 0.06 0.00 -0.01 -0.45 0.09 -0.03 -0.02 -0.02 0.01 24 1 0.06 0.00 0.01 -0.45 0.09 0.03 -0.02 -0.02 -0.01 46 47 48 A' A' A' Frequencies -- 1489.9238 1503.8984 1519.5528 Red. masses -- 1.0850 2.2854 1.0575 Frc consts -- 1.4190 3.0454 1.4386 IR Inten -- 11.6320 3.3314 4.7135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 2 6 0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.06 0.00 3 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 0.02 0.00 4 1 -0.02 0.04 0.00 0.00 -0.00 0.00 -0.09 0.19 -0.00 5 1 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.10 -0.29 0.22 6 1 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.10 -0.29 -0.22 7 1 -0.05 -0.07 0.06 0.00 0.01 -0.01 0.05 0.44 -0.36 8 1 -0.05 -0.07 -0.06 0.00 0.01 0.01 0.05 0.44 0.36 9 6 -0.01 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 10 8 0.00 0.00 0.00 0.01 0.03 -0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.00 -0.00 -0.05 -0.15 0.00 -0.00 0.00 -0.00 12 6 -0.00 0.00 0.00 -0.08 0.08 -0.00 0.00 0.00 0.00 13 6 0.01 -0.00 0.00 0.14 -0.02 -0.00 -0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 -0.04 -0.14 -0.00 -0.00 0.00 0.00 15 6 -0.01 0.00 0.00 -0.14 0.06 -0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.12 0.02 -0.00 0.00 -0.00 0.00 17 1 -0.00 0.01 -0.00 -0.08 0.25 0.00 -0.01 0.01 -0.00 18 1 0.01 0.01 -0.00 0.36 0.19 0.00 -0.01 -0.00 -0.00 19 1 0.01 0.02 -0.00 0.19 0.64 0.00 -0.00 -0.00 -0.00 20 1 -0.01 0.01 -0.00 -0.18 0.34 0.00 -0.01 0.01 -0.00 21 1 -0.00 0.00 -0.00 0.17 0.16 0.00 -0.01 -0.00 -0.00 22 8 0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 23 1 0.08 0.53 -0.44 -0.00 -0.04 0.03 -0.00 0.05 -0.04 24 1 0.08 0.53 0.44 -0.00 -0.04 -0.03 -0.00 0.05 0.04 49 50 51 A" A' A' Frequencies -- 1530.6073 1537.6463 1538.6886 Red. masses -- 1.0407 1.4270 1.4736 Frc consts -- 1.4365 1.9879 2.0556 IR Inten -- 6.4629 49.8756 50.9732 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.00 2 6 0.00 0.00 -0.02 -0.03 -0.04 -0.00 -0.03 -0.05 0.00 3 6 0.00 0.00 -0.05 -0.02 -0.03 -0.00 -0.02 -0.03 0.00 4 1 -0.00 0.00 0.71 0.11 -0.24 0.00 0.10 -0.23 -0.00 5 1 -0.48 -0.09 0.05 0.11 0.35 -0.27 0.11 0.32 -0.25 6 1 0.48 0.09 0.05 0.11 0.35 0.27 0.11 0.32 0.25 7 1 0.02 -0.03 -0.00 0.08 0.22 -0.20 0.09 0.24 -0.21 8 1 -0.02 0.03 -0.00 0.08 0.22 0.20 0.09 0.24 0.21 9 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 10 8 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.02 0.00 -0.00 11 6 0.00 0.00 -0.00 -0.08 0.02 0.00 0.09 -0.02 -0.00 12 6 -0.00 -0.00 0.00 0.06 0.04 -0.00 -0.07 -0.04 0.00 13 6 -0.00 0.00 0.00 0.03 -0.07 0.00 -0.04 0.07 -0.00 14 6 0.00 0.00 -0.00 -0.05 0.01 -0.00 0.06 -0.01 0.00 15 6 -0.00 -0.00 0.00 0.07 0.04 0.00 -0.07 -0.04 -0.00 16 6 -0.00 0.00 0.00 0.03 -0.07 -0.00 -0.03 0.07 0.00 17 1 0.00 -0.00 -0.00 -0.21 0.16 0.00 0.22 -0.17 0.00 18 1 0.00 0.00 0.00 -0.26 -0.03 0.00 0.28 0.03 0.00 19 1 0.00 -0.00 -0.00 -0.06 0.02 0.00 0.07 -0.02 0.00 20 1 0.00 -0.00 -0.00 -0.20 0.16 -0.00 0.21 -0.17 0.00 21 1 0.00 0.00 -0.00 -0.25 -0.03 0.00 0.26 0.03 0.00 22 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 1 0.02 0.00 -0.00 -0.00 0.04 -0.03 -0.01 0.05 -0.04 24 1 -0.02 -0.00 -0.00 -0.00 0.04 0.03 -0.01 0.05 0.04 52 53 54 A' A' A' Frequencies -- 1645.3550 1660.7175 1827.7127 Red. masses -- 5.9806 5.7850 11.9066 Frc consts -- 9.5392 9.4003 23.4344 IR Inten -- 20.0947 20.7043 195.1418 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 0.02 -0.05 -0.00 2 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 3 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 4 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.03 0.00 5 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 6 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 7 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.04 0.03 0.01 8 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.04 0.03 -0.01 9 6 -0.00 0.02 -0.00 0.03 -0.01 0.00 -0.01 0.79 -0.00 10 8 -0.00 0.03 -0.00 -0.00 0.01 -0.00 0.01 -0.05 -0.00 11 6 0.01 -0.30 -0.00 -0.19 -0.13 0.00 -0.02 0.05 -0.00 12 6 -0.05 0.15 0.00 0.34 0.08 -0.00 0.02 -0.01 0.00 13 6 0.17 -0.29 -0.00 -0.22 0.02 -0.00 -0.02 0.01 -0.00 14 6 0.01 0.32 0.00 0.18 0.15 -0.00 0.00 -0.01 -0.00 15 6 0.04 -0.15 -0.00 -0.32 -0.09 -0.00 -0.00 -0.00 -0.00 16 6 -0.16 0.26 0.00 0.20 -0.01 -0.00 0.00 -0.01 -0.00 17 1 0.32 -0.21 -0.00 -0.02 0.24 0.00 0.08 -0.09 0.00 18 1 0.02 -0.17 -0.00 0.41 0.07 0.00 0.02 0.00 0.00 19 1 -0.20 -0.34 -0.00 0.07 -0.28 0.00 0.00 -0.01 0.00 20 1 -0.35 0.23 0.00 0.03 -0.26 0.00 0.02 -0.03 0.00 21 1 -0.05 0.17 -0.00 -0.41 -0.12 0.00 -0.04 -0.03 0.00 22 8 -0.00 -0.02 0.00 -0.01 0.00 -0.00 -0.02 -0.51 0.00 23 1 0.00 -0.00 0.00 0.01 -0.00 0.00 0.12 -0.14 0.07 24 1 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.12 -0.14 -0.07 55 56 57 A' A' A' Frequencies -- 3040.9187 3043.6281 3061.9868 Red. masses -- 1.0487 1.0488 1.0606 Frc consts -- 5.7137 5.7245 5.8586 IR Inten -- 20.4139 15.2956 22.0979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.00 -0.01 -0.05 0.00 -0.00 -0.01 -0.00 2 6 0.00 0.01 0.00 0.00 0.02 -0.00 -0.01 -0.07 0.00 3 6 -0.02 0.03 -0.00 0.02 -0.03 0.00 0.01 0.00 -0.00 4 1 0.29 0.17 0.00 -0.28 -0.16 0.00 -0.13 -0.08 0.00 5 1 -0.02 -0.25 -0.35 0.02 0.26 0.37 0.00 0.01 0.01 6 1 -0.02 -0.25 0.35 0.02 0.26 -0.37 0.00 0.01 -0.01 7 1 -0.00 -0.04 -0.05 -0.01 -0.09 -0.12 0.04 0.39 0.55 8 1 -0.00 -0.04 0.05 -0.01 -0.09 0.12 0.04 0.39 -0.55 9 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 12 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 13 6 -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 -0.00 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 1 -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 0.00 -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 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 23 1 0.04 0.29 0.41 0.04 0.27 0.38 0.01 0.09 0.12 24 1 0.04 0.29 -0.41 0.04 0.27 -0.38 0.01 0.09 -0.12 58 59 60 A" A" A" Frequencies -- 3069.4134 3090.0302 3113.1575 Red. masses -- 1.1003 1.1029 1.1039 Frc consts -- 6.1074 6.2048 6.3037 IR Inten -- 3.0492 0.0135 63.4578 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.08 0.00 0.00 0.04 0.00 -0.00 -0.02 2 6 -0.00 -0.00 0.04 0.00 -0.00 0.06 0.00 0.00 -0.06 3 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.06 0.00 0.00 -0.07 4 1 0.00 0.00 -0.00 0.00 0.00 -0.02 -0.00 -0.00 -0.01 5 1 0.00 0.05 0.07 0.02 0.29 0.39 0.01 0.30 0.40 6 1 -0.00 -0.05 0.07 -0.02 -0.29 0.39 -0.01 -0.30 0.40 7 1 -0.02 -0.18 -0.23 -0.03 -0.26 -0.34 0.03 0.28 0.37 8 1 0.02 0.18 -0.23 0.03 0.26 -0.34 -0.03 -0.28 0.37 9 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 10 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 13 6 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 0.00 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 1 -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 -0.00 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 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 23 1 0.06 0.39 0.50 -0.02 -0.16 -0.21 0.02 0.09 0.12 24 1 -0.06 -0.39 0.50 0.02 0.16 -0.21 -0.02 -0.09 0.12 61 62 63 A' A' A' Frequencies -- 3117.3896 3186.2177 3195.5122 Red. masses -- 1.1010 1.0854 1.0900 Frc consts -- 6.3041 6.4923 6.5578 IR Inten -- 38.3011 0.1909 16.8268 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 -0.00 -0.00 0.00 3 6 -0.06 -0.07 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 1 0.76 0.42 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 5 1 -0.00 0.18 0.27 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 1 -0.00 0.18 -0.27 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 1 0.00 0.05 0.07 0.00 0.00 0.00 -0.00 0.00 0.00 8 1 0.00 0.05 -0.07 0.00 0.00 -0.00 -0.00 0.00 -0.00 9 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 11 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 12 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.02 -0.00 13 6 -0.00 -0.00 0.00 0.03 0.03 -0.00 -0.04 -0.04 0.00 14 6 -0.00 0.00 0.00 -0.05 0.01 -0.00 -0.00 0.00 -0.00 15 6 -0.00 0.00 0.00 0.01 -0.05 -0.00 0.01 -0.06 -0.00 16 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 17 1 0.00 0.00 -0.00 -0.03 -0.03 0.00 -0.03 -0.03 0.00 18 1 0.00 -0.00 -0.00 -0.13 0.54 0.00 -0.16 0.67 0.00 19 1 0.00 -0.00 -0.00 0.59 -0.17 0.00 0.03 -0.01 0.00 20 1 0.00 0.00 -0.00 -0.38 -0.37 0.00 0.48 0.47 0.00 21 1 0.00 -0.00 -0.00 -0.04 0.16 0.00 0.06 -0.25 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 23 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 24 1 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 64 65 66 A' A' A' Frequencies -- 3208.7822 3218.4566 3290.3779 Red. masses -- 1.0943 1.0956 1.0920 Frc consts -- 6.6385 6.6864 6.9658 IR Inten -- 28.6170 7.6748 2.9716 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 4 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 1 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 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 12 6 -0.01 0.04 0.00 0.02 -0.07 -0.00 0.00 -0.00 0.00 13 6 -0.01 -0.02 -0.00 -0.03 -0.03 0.00 0.00 0.00 -0.00 14 6 -0.06 0.02 0.00 -0.02 0.01 -0.00 0.00 0.00 0.00 15 6 -0.01 0.04 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.06 -0.06 0.00 17 1 0.02 0.03 -0.00 0.01 0.00 0.00 0.72 0.69 -0.00 18 1 0.10 -0.43 -0.00 0.03 -0.13 0.00 -0.02 0.06 -0.00 19 1 0.70 -0.20 -0.00 0.27 -0.08 0.00 -0.00 0.00 -0.00 20 1 0.18 0.18 -0.00 0.31 0.30 0.00 -0.00 -0.00 0.00 21 1 0.11 -0.43 -0.00 -0.22 0.81 0.00 -0.00 0.01 -0.00 22 8 -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 ------------------- - 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Molecular mass: 164.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 533.666606 4732.729464 5233.125278 X 0.990589 0.136868 0.000000 Y -0.136868 0.990589 0.000000 Z -0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16230 0.01830 0.01655 Rotational constants (GHZ): 3.38178 0.38133 0.34487 1 imaginary frequencies ignored. Zero-point vibrational energy 524937.0 (Joules/Mol) 125.46296 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 50.33 73.09 135.65 156.40 321.88 (Kelvin) 354.47 367.20 413.08 510.69 542.16 606.99 741.78 818.52 836.48 902.17 1009.55 1057.72 1086.27 1113.39 1162.49 1222.94 1285.61 1313.37 1329.99 1377.69 1395.93 1431.60 1466.22 1519.83 1523.05 1600.08 1628.43 1631.03 1697.56 1713.60 1723.47 1787.11 1820.70 1926.33 1929.50 1936.14 1966.01 2048.25 2077.96 2143.67 2163.77 2186.30 2202.20 2212.33 2213.83 2367.30 2389.40 2629.67 4375.20 4379.10 4405.52 4416.20 4445.86 4479.14 4485.23 4584.26 4597.63 4616.72 4630.64 4734.12 Zero-point correction= 0.199938 (Hartree/Particle) Thermal correction to Energy= 0.210683 Thermal correction to Enthalpy= 0.211627 Thermal correction to Gibbs Free Energy= 0.162107 Sum of electronic and zero-point Energies= -538.553752 Sum of electronic and thermal Energies= -538.543007 Sum of electronic and thermal Enthalpies= -538.542062 Sum of electronic and thermal Free Energies= -538.591583 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 132.206 40.585 104.225 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.194 Rotational 0.889 2.981 30.959 Vibrational 130.428 34.624 32.073 Vibration 1 0.594 1.982 5.525 Vibration 2 0.595 1.977 4.786 Vibration 3 0.603 1.953 3.569 Vibration 4 0.606 1.942 3.292 Vibration 5 0.649 1.805 1.929 Vibration 6 0.661 1.769 1.756 Vibration 7 0.666 1.754 1.694 Vibration 8 0.684 1.698 1.491 Vibration 9 0.731 1.565 1.144 Vibration 10 0.747 1.520 1.052 Vibration 11 0.784 1.423 0.886 Vibration 12 0.871 1.216 0.620 Vibration 13 0.925 1.099 0.506 Vibration 14 0.938 1.072 0.483 Q Log10(Q) Ln(Q) Total Bot 0.273045D-74 -74.563765 -171.689414 Total V=0 0.251900D+18 17.401228 40.067809 Vib (Bot) 0.253960D-88 -88.595234 -203.998066 Vib (Bot) 1 0.591665D+01 0.772076 1.777771 Vib (Bot) 2 0.406891D+01 0.609478 1.403376 Vib (Bot) 3 0.217911D+01 0.338279 0.778917 Vib (Bot) 4 0.188465D+01 0.275232 0.633745 Vib (Bot) 5 0.882785D+00 -0.054145 -0.124674 Vib (Bot) 6 0.793535D+00 -0.100434 -0.231257 Vib (Bot) 7 0.762811D+00 -0.117583 -0.270745 Vib (Bot) 8 0.667124D+00 -0.175793 -0.404779 Vib (Bot) 9 0.518118D+00 -0.285571 -0.657552 Vib (Bot) 10 0.480887D+00 -0.317957 -0.732123 Vib (Bot) 11 0.415607D+00 -0.381317 -0.878015 Vib (Bot) 12 0.314355D+00 -0.502580 -1.157234 Vib (Bot) 13 0.270825D+00 -0.567312 -1.306284 Vib (Bot) 14 0.261741D+00 -0.582128 -1.340398 Vib (V=0) 0.234293D+04 3.369759 7.759157 Vib (V=0) 1 0.643774D+01 0.808734 1.862178 Vib (V=0) 2 0.459952D+01 0.662712 1.525951 Vib (V=0) 3 0.273574D+01 0.437075 1.006401 Vib (V=0) 4 0.244985D+01 0.389140 0.896028 Vib (V=0) 5 0.151455D+01 0.180283 0.415117 Vib (V=0) 6 0.143792D+01 0.157735 0.363199 Vib (V=0) 7 0.141207D+01 0.149858 0.345060 Vib (V=0) 8 0.133370D+01 0.125058 0.287957 Vib (V=0) 9 0.122003D+01 0.086371 0.198877 Vib (V=0) 10 0.119372D+01 0.076904 0.177078 Vib (V=0) 11 0.115018D+01 0.060764 0.139915 Vib (V=0) 12 0.109061D+01 0.037669 0.086736 Vib (V=0) 13 0.106864D+01 0.028829 0.066382 Vib (V=0) 14 0.106437D+01 0.027091 0.062379 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.826137D+08 7.917052 18.229686 Rotational 0.130142D+07 6.114417 14.078965 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122072 0.000000000 -0.000183544 2 6 -0.000191568 -0.000000000 0.000145110 3 6 0.000122774 -0.000000000 -0.000010863 4 1 -0.000018000 -0.000000000 0.000002460 5 1 -0.000017962 0.000004625 -0.000000961 6 1 -0.000017962 -0.000004625 -0.000000961 7 1 0.000039051 -0.000038919 -0.000020509 8 1 0.000039051 0.000038919 -0.000020509 9 6 -0.000138910 -0.000000000 -0.000308294 10 8 -0.000059718 0.000000000 0.000213538 11 6 0.000031554 0.000000000 -0.000060844 12 6 0.000066172 0.000000000 0.000137315 13 6 -0.000016457 -0.000000000 -0.000033201 14 6 0.000012793 -0.000000000 -0.000026035 15 6 0.000074252 0.000000000 0.000067156 16 6 -0.000091434 0.000000000 -0.000015306 17 1 0.000044394 0.000000000 0.000018815 18 1 -0.000020091 0.000000000 -0.000016058 19 1 -0.000017034 -0.000000000 0.000019396 20 1 0.000002108 -0.000000000 0.000012166 21 1 0.000003217 -0.000000000 0.000013006 22 8 0.000095931 0.000000000 -0.000006401 23 1 -0.000032115 0.000032337 0.000037262 24 1 -0.000032115 -0.000032337 0.000037262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308294 RMS 0.000070898 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000327302 RMS 0.000044053 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 --- -0.00066 0.00060 0.00208 0.00260 0.01070 Eigenvalues --- 0.01711 0.01772 0.01962 0.02311 0.02412 Eigenvalues --- 0.02618 0.02764 0.02852 0.03121 0.03381 Eigenvalues --- 0.03755 0.04005 0.04302 0.04738 0.04771 Eigenvalues --- 0.05060 0.07204 0.07973 0.10170 0.10874 Eigenvalues --- 0.11213 0.11530 0.12478 0.12655 0.12745 Eigenvalues --- 0.13026 0.13853 0.16355 0.17572 0.17980 Eigenvalues --- 0.18949 0.19443 0.20323 0.20514 0.22469 Eigenvalues --- 0.23759 0.28287 0.29146 0.30236 0.31795 Eigenvalues --- 0.32879 0.33229 0.33526 0.33636 0.33732 Eigenvalues --- 0.34044 0.34243 0.34670 0.35924 0.36108 Eigenvalues --- 0.36276 0.36615 0.37366 0.39186 0.41458 Eigenvalues --- 0.42949 0.47189 0.47728 0.51528 0.67996 Eigenvalues --- 0.88162 Eigenvalue 1 is -6.62D-04 should be greater than 0.000000 Eigenvector: D28 D27 D34 D33 D29 1 -0.73868 -0.64661 0.11884 0.08661 -0.07504 D30 D50 D25 D52 D26 1 -0.06947 -0.02810 0.02706 -0.02669 0.02371 Angle between quadratic step and forces= 39.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036104 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.24D-09 for atom 24. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89105 0.00009 0.00000 0.00042 0.00042 2.89147 R2 2.86562 0.00001 0.00000 0.00019 0.00019 2.86581 R3 2.07622 -0.00005 0.00000 -0.00019 -0.00019 2.07603 R4 2.07622 -0.00005 0.00000 -0.00019 -0.00019 2.07603 R5 2.89356 0.00006 0.00000 0.00031 0.00031 2.89387 R6 2.07185 -0.00006 0.00000 -0.00020 -0.00020 2.07165 R7 2.07185 -0.00006 0.00000 -0.00020 -0.00020 2.07165 R8 2.06999 0.00000 0.00000 0.00001 0.00001 2.07000 R9 2.07321 -0.00001 0.00000 -0.00005 -0.00005 2.07315 R10 2.07321 -0.00001 0.00000 -0.00005 -0.00005 2.07315 R11 2.57920 -0.00033 0.00000 -0.00100 -0.00100 2.57820 R12 2.28429 -0.00009 0.00000 0.00001 0.00001 2.28430 R13 2.63840 -0.00014 0.00000 -0.00019 -0.00019 2.63820 R14 2.64231 -0.00012 0.00000 -0.00032 -0.00032 2.64199 R15 2.64115 -0.00001 0.00000 0.00004 0.00004 2.64119 R16 2.63041 0.00003 0.00000 0.00014 0.00014 2.63055 R17 2.05119 0.00000 0.00000 -0.00001 -0.00001 2.05118 R18 2.64008 0.00002 0.00000 -0.00002 -0.00002 2.64006 R19 2.05336 -0.00001 0.00000 -0.00003 -0.00003 2.05333 R20 2.63441 0.00002 0.00000 0.00012 0.00012 2.63453 R21 2.05277 -0.00000 0.00000 -0.00001 -0.00001 2.05276 R22 2.64250 -0.00007 0.00000 -0.00023 -0.00023 2.64227 R23 2.05366 0.00002 0.00000 0.00005 0.00005 2.05371 R24 2.03951 0.00001 0.00000 0.00001 0.00001 2.03953 A1 1.97477 -0.00003 0.00000 -0.00017 -0.00017 1.97460 A2 1.94023 -0.00000 0.00000 -0.00019 -0.00019 1.94003 A3 1.94023 -0.00000 0.00000 -0.00019 -0.00019 1.94003 A4 1.88203 0.00001 0.00000 0.00013 0.00013 1.88217 A5 1.88203 0.00001 0.00000 0.00013 0.00013 1.88217 A6 1.83808 0.00001 0.00000 0.00034 0.00034 1.83842 A7 1.96073 -0.00006 0.00000 -0.00045 -0.00045 1.96028 A8 1.90417 0.00002 0.00000 0.00007 0.00007 1.90424 A9 1.90417 0.00002 0.00000 0.00007 0.00007 1.90424 A10 1.92192 0.00001 0.00000 0.00002 0.00002 1.92195 A11 1.92192 0.00001 0.00000 0.00002 0.00002 1.92195 A12 1.84735 -0.00000 0.00000 0.00031 0.00031 1.84766 A13 1.93746 -0.00002 0.00000 -0.00013 -0.00013 1.93733 A14 1.94469 -0.00001 0.00000 -0.00012 -0.00012 1.94456 A15 1.94469 -0.00001 0.00000 -0.00012 -0.00012 1.94456 A16 1.87860 0.00002 0.00000 0.00011 0.00011 1.87871 A17 1.87860 0.00002 0.00000 0.00011 0.00011 1.87871 A18 1.87666 0.00002 0.00000 0.00018 0.00018 1.87684 A19 1.90510 -0.00003 0.00000 0.00004 0.00004 1.90514 A20 2.18819 -0.00003 0.00000 -0.00036 -0.00036 2.18783 A21 2.18990 0.00007 0.00000 0.00031 0.00031 2.19021 A22 2.19508 -0.00003 0.00000 0.00015 0.00015 2.19523 A23 1.97405 -0.00007 0.00000 -0.00023 -0.00023 1.97382 A24 2.19988 -0.00002 0.00000 -0.00017 -0.00017 2.19971 A25 2.10925 0.00009 0.00000 0.00039 0.00039 2.10965 A26 2.09151 -0.00004 0.00000 -0.00018 -0.00018 2.09133 A27 2.07280 0.00000 0.00000 -0.00001 -0.00001 2.07278 A28 2.11888 0.00003 0.00000 0.00019 0.00019 2.11907 A29 2.09694 -0.00002 0.00000 -0.00010 -0.00010 2.09683 A30 2.08574 0.00000 0.00000 0.00002 0.00002 2.08577 A31 2.10050 0.00002 0.00000 0.00008 0.00008 2.10058 A32 2.08380 0.00001 0.00000 0.00011 0.00011 2.08391 A33 2.09939 0.00002 0.00000 0.00019 0.00019 2.09957 A34 2.10000 -0.00003 0.00000 -0.00030 -0.00030 2.09970 A35 2.11806 -0.00000 0.00000 0.00001 0.00001 2.11807 A36 2.09413 -0.00002 0.00000 -0.00026 -0.00026 2.09387 A37 2.07099 0.00002 0.00000 0.00025 0.00025 2.07124 A38 2.06681 -0.00003 0.00000 -0.00023 -0.00023 2.06657 A39 2.10426 -0.00003 0.00000 -0.00038 -0.00038 2.10388 A40 2.11212 0.00007 0.00000 0.00061 0.00061 2.11273 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.00527 -0.00001 0.00000 -0.00022 -0.00022 -1.00549 D3 1.00527 0.00001 0.00000 0.00022 0.00022 1.00549 D4 1.02082 0.00000 0.00000 0.00009 0.00009 1.02091 D5 -3.12604 -0.00001 0.00000 -0.00013 -0.00013 -3.12617 D6 -1.11550 0.00001 0.00000 0.00031 0.00031 -1.11519 D7 -1.02082 -0.00000 0.00000 -0.00009 -0.00009 -1.02091 D8 1.11550 -0.00001 0.00000 -0.00031 -0.00031 1.11519 D9 3.12604 0.00001 0.00000 0.00013 0.00013 3.12617 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 -0.98839 -0.00001 0.00000 -0.00026 -0.00026 -0.98866 D13 2.15320 -0.00001 0.00000 -0.00026 -0.00026 2.15294 D14 0.98839 0.00001 0.00000 0.00026 0.00026 0.98866 D15 -2.15320 0.00001 0.00000 0.00026 0.00026 -2.15294 D16 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D17 -1.04801 -0.00000 0.00000 -0.00003 -0.00003 -1.04804 D18 1.04801 0.00000 0.00000 0.00003 0.00003 1.04804 D19 1.01535 0.00001 0.00000 0.00020 0.00020 1.01555 D20 3.10894 0.00000 0.00000 0.00017 0.00017 3.10911 D21 -1.07824 0.00001 0.00000 0.00023 0.00023 -1.07800 D22 -1.01535 -0.00001 0.00000 -0.00020 -0.00020 -1.01555 D23 1.07824 -0.00001 0.00000 -0.00023 -0.00023 1.07800 D24 -3.10894 -0.00000 0.00000 -0.00017 -0.00017 -3.10911 D25 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D35 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D37 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D45 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D46 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D50 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D51 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D52 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000327 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.001508 0.001800 YES RMS Displacement 0.000361 0.001200 YES Predicted change in Energy=-3.975038D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5299 -DE/DX = 0.0001 ! ! R2 R(1,9) 1.5164 -DE/DX = 0.0 ! ! R3 R(1,23) 1.0987 -DE/DX = -0.0001 ! ! R4 R(1,24) 1.0987 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.5312 -DE/DX = 0.0001 ! ! R6 R(2,7) 1.0964 -DE/DX = -0.0001 ! ! R7 R(2,8) 1.0964 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.0954 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0971 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0971 -DE/DX = 0.0 ! ! R11 R(9,10) 1.3649 -DE/DX = -0.0003 ! ! R12 R(9,22) 1.2088 -DE/DX = -0.0001 ! ! R13 R(10,11) 1.3962 -DE/DX = -0.0001 ! ! R14 R(11,12) 1.3982 -DE/DX = -0.0001 ! ! R15 R(11,16) 1.3976 -DE/DX = 0.0 ! ! R16 R(12,13) 1.392 -DE/DX = 0.0 ! ! R17 R(12,21) 1.0854 -DE/DX = 0.0 ! ! R18 R(13,14) 1.3971 -DE/DX = 0.0 ! ! R19 R(13,20) 1.0866 -DE/DX = 0.0 ! ! R20 R(14,15) 1.3941 -DE/DX = 0.0 ! ! R21 R(14,19) 1.0863 -DE/DX = 0.0 ! ! R22 R(15,16) 1.3983 -DE/DX = -0.0001 ! ! R23 R(15,18) 1.0867 -DE/DX = 0.0 ! ! R24 R(16,17) 1.0793 -DE/DX = 0.0 ! ! A1 A(2,1,9) 113.1458 -DE/DX = 0.0 ! ! A2 A(2,1,23) 111.1669 -DE/DX = 0.0 ! ! A3 A(2,1,24) 111.1669 -DE/DX = 0.0 ! ! A4 A(9,1,23) 107.8326 -DE/DX = 0.0 ! ! A5 A(9,1,24) 107.8326 -DE/DX = 0.0 ! ! A6 A(23,1,24) 105.3142 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.3418 -DE/DX = -0.0001 ! ! A8 A(1,2,7) 109.1008 -DE/DX = 0.0 ! ! A9 A(1,2,8) 109.1008 -DE/DX = 0.0 ! ! A10 A(3,2,7) 110.1182 -DE/DX = 0.0 ! ! A11 A(3,2,8) 110.1182 -DE/DX = 0.0 ! ! A12 A(7,2,8) 105.8453 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.0083 -DE/DX = 0.0 ! ! A14 A(2,3,5) 111.4223 -DE/DX = 0.0 ! ! A15 A(2,3,6) 111.4223 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.636 -DE/DX = 0.0 ! ! A17 A(4,3,6) 107.636 -DE/DX = 0.0 ! ! A18 A(5,3,6) 107.5244 -DE/DX = 0.0 ! ! A19 A(1,9,10) 109.1542 -DE/DX = 0.0 ! ! A20 A(1,9,22) 125.3739 -DE/DX = 0.0 ! ! A21 A(10,9,22) 125.4718 -DE/DX = 0.0001 ! ! A22 A(9,10,11) 125.769 -DE/DX = 0.0 ! ! A23 A(10,11,12) 113.1047 -DE/DX = -0.0001 ! ! A24 A(10,11,16) 126.0439 -DE/DX = 0.0 ! ! A25 A(12,11,16) 120.8514 -DE/DX = 0.0001 ! ! A26 A(11,12,13) 119.8346 -DE/DX = 0.0 ! ! A27 A(11,12,21) 118.7625 -DE/DX = 0.0 ! ! A28 A(13,12,21) 121.4029 -DE/DX = 0.0 ! ! A29 A(12,13,14) 120.1456 -DE/DX = 0.0 ! ! A30 A(12,13,20) 119.5044 -DE/DX = 0.0 ! ! A31 A(14,13,20) 120.35 -DE/DX = 0.0 ! ! A32 A(13,14,15) 119.393 -DE/DX = 0.0 ! ! A33 A(13,14,19) 120.286 -DE/DX = 0.0 ! ! A34 A(15,14,19) 120.321 -DE/DX = 0.0 ! ! A35 A(14,15,16) 121.3561 -DE/DX = 0.0 ! ! A36 A(14,15,18) 119.9847 -DE/DX = 0.0 ! ! A37 A(16,15,18) 118.6593 -DE/DX = 0.0 ! ! A38 A(11,16,15) 118.4193 -DE/DX = 0.0 ! ! A39 A(11,16,17) 120.5652 -DE/DX = 0.0 ! ! A40 A(15,16,17) 121.0155 -DE/DX = 0.0001 ! ! D1 D(9,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -57.5977 -DE/DX = 0.0 ! ! D3 D(9,1,2,8) 57.5977 -DE/DX = 0.0 ! ! D4 D(23,1,2,3) 58.4888 -DE/DX = 0.0 ! ! D5 D(23,1,2,7) -179.1089 -DE/DX = 0.0 ! ! D6 D(23,1,2,8) -63.9136 -DE/DX = 0.0 ! ! D7 D(24,1,2,3) -58.4888 -DE/DX = 0.0 ! ! D8 D(24,1,2,7) 63.9136 -DE/DX = 0.0 ! ! D9 D(24,1,2,8) 179.1089 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 180.0 -DE/DX = 0.0 ! ! D11 D(2,1,9,22) 0.0 -DE/DX = 0.0 ! ! D12 D(23,1,9,10) -56.6308 -DE/DX = 0.0 ! ! D13 D(23,1,9,22) 123.3692 -DE/DX = 0.0 ! ! D14 D(24,1,9,10) 56.6308 -DE/DX = 0.0 ! ! D15 D(24,1,9,22) -123.3692 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D17 D(1,2,3,5) -60.0463 -DE/DX = 0.0 ! ! D18 D(1,2,3,6) 60.0463 -DE/DX = 0.0 ! ! D19 D(7,2,3,4) 58.1752 -DE/DX = 0.0 ! ! D20 D(7,2,3,5) 178.1289 -DE/DX = 0.0 ! ! D21 D(7,2,3,6) -61.7785 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) -58.1752 -DE/DX = 0.0 ! ! D23 D(8,2,3,5) 61.7785 -DE/DX = 0.0 ! ! D24 D(8,2,3,6) -178.1289 -DE/DX = 0.0 ! ! D25 D(1,9,10,11) 180.0 -DE/DX = 0.0 ! ! D26 D(22,9,10,11) 0.0 -DE/DX = 0.0 ! ! D27 D(9,10,11,12) 180.0 -DE/DX = 0.0 ! ! D28 D(9,10,11,16) 0.0 -DE/DX = 0.0 ! ! D29 D(10,11,12,13) 180.0 -DE/DX = 0.0 ! ! D30 D(10,11,12,21) 0.0 -DE/DX = 0.0 ! ! D31 D(16,11,12,13) 0.0 -DE/DX = 0.0 ! ! D32 D(16,11,12,21) 180.0 -DE/DX = 0.0 ! ! D33 D(10,11,16,15) 180.0 -DE/DX = 0.0 ! ! D34 D(10,11,16,17) 0.0 -DE/DX = 0.0 ! ! D35 D(12,11,16,15) 0.0 -DE/DX = 0.0 ! ! D36 D(12,11,16,17) 180.0 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) 0.0 -DE/DX = 0.0 ! ! D38 D(11,12,13,20) 180.0 -DE/DX = 0.0 ! ! D39 D(21,12,13,14) 180.0 -DE/DX = 0.0 ! ! D40 D(21,12,13,20) 0.0 -DE/DX = 0.0 ! ! D41 D(12,13,14,15) 0.0 -DE/DX = 0.0 ! ! D42 D(12,13,14,19) 180.0 -DE/DX = 0.0 ! ! D43 D(20,13,14,15) 180.0 -DE/DX = 0.0 ! ! D44 D(20,13,14,19) 0.0 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 0.0 -DE/DX = 0.0 ! ! D46 D(13,14,15,18) 180.0 -DE/DX = 0.0 ! ! D47 D(19,14,15,16) 180.0 -DE/DX = 0.0 ! ! D48 D(19,14,15,18) 0.0 -DE/DX = 0.0 ! ! D49 D(14,15,16,11) 0.0 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) 180.0 -DE/DX = 0.0 ! ! D51 D(18,15,16,11) 180.0 -DE/DX = 0.0 ! ! D52 D(18,15,16,17) 0.0 -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 0.620039D+00 0.157598D+01 0.525691D+01 x 0.534461D+00 0.135846D+01 0.453135D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.314324D+00 -0.798932D+00 -0.266495D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.107323D+03 0.159036D+02 0.176952D+02 aniso 0.870001D+02 0.128921D+02 0.143444D+02 xx 0.124758D+03 0.184872D+02 0.205698D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.558564D+02 0.827707D+01 0.920948D+01 zx 0.216224D+02 0.320411D+01 0.356506D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.141355D+03 0.209466D+02 0.233063D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 0.00000000 0.00000000 6 2.49202422 0.00000000 -1.46559307 6 4.79689750 0.00000000 0.28376535 1 6.55628599 0.00000000 -0.80684031 1 4.81747496 1.67218841 1.50914362 1 4.81747496 -1.67218841 1.50914362 1 2.54459017 -1.65296990 -2.71359078 1 2.54459017 1.65296990 -2.71359078 6 -2.30670282 0.00000000 -1.70026429 8 -4.43351635 -0.00000000 -0.24117048 6 -6.91625814 -0.00000000 -1.13398889 6 -8.71438429 -0.00000000 0.80212291 6 -11.27687066 -0.00000000 0.20820650 6 -12.05300147 -0.00000000 -2.31520900 6 -10.23924352 -0.00000000 -4.22580564 6 -7.65598394 -0.00000000 -3.66943274 1 -6.26061793 -0.00000000 -5.15690490 1 -10.82267857 -0.00000000 -6.19484645 1 -14.05162165 -0.00000000 -2.78359693 1 -12.66551874 -0.00000000 1.72080647 1 -8.06850182 -0.00000000 2.74897080 8 -2.26604362 0.00000000 -3.98419218 1 -0.13321816 1.65063420 1.25233576 1 -0.13321816 -1.65063420 1.25233576 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.620039D+00 0.157598D+01 0.525691D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.620039D+00 0.157598D+01 0.525691D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.107323D+03 0.159036D+02 0.176952D+02 aniso 0.870001D+02 0.128921D+02 0.143444D+02 xx 0.155986D+03 0.231148D+02 0.257187D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.558564D+02 0.827707D+01 0.920948D+01 zx 0.325659D+01 0.482576D+00 0.536938D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.110126D+03 0.163191D+02 0.181574D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-10\Freq\RB3LYP\6-31G(d)\C10H12O2\BESSELMAN\03-Sep-2 020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C10H12O2 phenyl butanoate\\0,1\C,0.,0.,0.\C,0.,0.,1.52987573\C, 1.4162631609,0.,2.111934366\H,1.3907715191,0.,3.2070305161\H,1.9807276 326,-0.8848840002,1.7925978807\H,1.9807276326,0.8848840002,1.792597880 7\H,-0.5551604945,0.8747139995,1.888643811\H,-0.5551604945,-0.87471399 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In the race for quality, there is no finish line. -- David T. Kearns Job cpu time: 0 days 0 hours 22 minutes 37.1 seconds. Elapsed time: 0 days 0 hours 1 minutes 53.9 seconds. File lengths (MBytes): RWF= 111 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 3 19:16:10 2020.